# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L6TtPPFe
_database_code_depnum_ccdc_archive 'CCDC 862367'
_audit_update_record             
;
2012-01-09 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
#TrackingRef '18688_web_deposit_cif_file_3_ZaichunZhou_1363770338.L6TtPPFe.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H52 Cl Fe N6 O6'
_chemical_formula_weight         1020.36

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.749(2)
_cell_length_b                   15.991(2)
_cell_length_c                   16.150(3)
_cell_angle_alpha                61.74(2)
_cell_angle_beta                 63.39(2)
_cell_angle_gamma                62.81(3)
_cell_volume                     3044.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11238
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1066
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
;
Rigaku CrystalClear-SM Expert 2.0 r2
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            32131
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         27.90
_reflns_number_total             14289
_reflns_number_gt                9084
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_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)+(0.0463P)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         14289
_refine_ls_number_parameters     704
_refine_ls_number_restraints     261
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.952
_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 0.557334(19) 0.600054(18) 0.698551(19) 0.01802(8) Uani 1 1 d . . .
Cl1 Cl 0.60026(4) 0.67333(4) 0.75552(4) 0.02958(12) Uani 1 1 d . . .
O2 O 0.26762(11) 0.72811(10) 0.55927(13) 0.0381(4) Uani 1 1 d . . .
O3 O 0.01067(12) 0.44573(11) 1.29732(11) 0.0406(4) Uani 1 1 d . . .
O4 O 0.09589(11) 0.46007(11) 1.36119(10) 0.0379(4) Uani 1 1 d . . .
O5 O 1.04164(11) 0.73209(12) 0.04146(11) 0.0400(4) Uani 1 1 d . . .
O6 O 1.10360(12) 0.76765(12) 0.11137(12) 0.0443(4) Uani 1 1 d . . .
N1 N 0.53587(11) 0.47156(10) 0.81139(11) 0.0189(3) Uani 1 1 d . . .
N2 N 0.68629(11) 0.51054(11) 0.63009(11) 0.0200(3) Uani 1 1 d . . .
N3 N 0.55541(11) 0.70024(10) 0.55931(11) 0.0186(3) Uani 1 1 d . . .
N4 N 0.40471(11) 0.65940(10) 0.74238(11) 0.0189(3) Uani 1 1 d . . .
N5 N 0.08200(13) 0.46256(12) 1.29070(12) 0.0299(4) Uani 1 1 d . . .
N6 N 1.04217(12) 0.73978(11) 0.11274(12) 0.0277(4) Uani 1 1 d . . .
C1 C 0.46045(14) 0.46815(13) 0.90004(13) 0.0214(4) Uani 1 1 d . . .
C2 C 0.47833(15) 0.36791(14) 0.96832(14) 0.0278(5) Uani 1 1 d . . .
H2A H 0.4405 0.3463 1.0354 0.033 Uiso 1 1 calc R . .
C3 C 0.55990(15) 0.30963(13) 0.91868(14) 0.0260(5) Uani 1 1 d . . .
H3A H 0.5876 0.2391 0.9436 0.031 Uiso 1 1 calc R . .
C4 C 0.59609(14) 0.37410(13) 0.82242(13) 0.0225(4) Uani 1 1 d . . .
C5 C 0.68159(14) 0.34267(13) 0.74983(14) 0.0234(4) Uani 1 1 d . . .
C6 C 0.72600(14) 0.40769(13) 0.66249(13) 0.0216(4) Uani 1 1 d . . .
C7 C 0.82121(14) 0.37761(15) 0.59403(14) 0.0279(5) Uani 1 1 d . . .
H7A H 0.8632 0.3109 0.5991 0.033 Uiso 1 1 calc R . .
C8 C 0.84041(14) 0.46168(14) 0.52081(14) 0.0261(5) Uani 1 1 d . . .
H8A H 0.8993 0.4651 0.4666 0.031 Uiso 1 1 calc R . .
C9 C 0.75443(13) 0.54459(13) 0.54107(13) 0.0209(4) Uani 1 1 d . . .
C10 C 0.73530(14) 0.64148(13) 0.47402(13) 0.0200(4) Uani 1 1 d . . .
C11 C 0.64072(13) 0.71333(13) 0.48170(13) 0.0200(4) Uani 1 1 d . . .
C12 C 0.61334(14) 0.80636(13) 0.40578(14) 0.0242(4) Uani 1 1 d . . .
H12A H 0.6579 0.8355 0.3464 0.029 Uiso 1 1 calc R . .
C13 C 0.51198(14) 0.84537(14) 0.43423(14) 0.0250(4) Uani 1 1 d . . .
H13A H 0.4724 0.9047 0.3972 0.030 Uiso 1 1 calc R . .
C14 C 0.47623(14) 0.77949(13) 0.53120(14) 0.0199(4) Uani 1 1 d . . .
C15 C 0.37601(14) 0.79512(13) 0.58823(14) 0.0200(4) Uani 1 1 d . A .
C16 C 0.34494(13) 0.74174(13) 0.68837(14) 0.0212(4) Uani 1 1 d . . .
C17 C 0.24528(14) 0.76820(14) 0.75270(15) 0.0287(5) Uani 1 1 d . . .
H17A H 0.1895 0.8216 0.7337 0.034 Uiso 1 1 calc R . .
C18 C 0.24498(14) 0.70378(14) 0.84468(15) 0.0268(5) Uani 1 1 d . . .
H18A H 0.1899 0.7045 0.9026 0.032 Uiso 1 1 calc R . .
C19 C 0.34392(14) 0.63375(13) 0.83839(13) 0.0213(4) Uani 1 1 d . . .
C20 C 0.37169(14) 0.54662(13) 0.91402(14) 0.0210(4) Uani 1 1 d . . .
C21 C 0.29444(14) 0.52843(13) 1.01267(13) 0.0210(4) Uani 1 1 d . . .
C22 C 0.28761(15) 0.55540(16) 1.08426(15) 0.0297(5) Uani 1 1 d . . .
H22A H 0.3307 0.5896 1.0708 0.036 Uiso 1 1 calc R . .
C23 C 0.21850(15) 0.53362(16) 1.17693(15) 0.0309(5) Uani 1 1 d . . .
H23A H 0.2154 0.5507 1.2273 0.037 Uiso 1 1 calc R . .
C24 C 0.15553(14) 0.48727(14) 1.19357(14) 0.0244(4) Uani 1 1 d . . .
C25 C 0.1604(2) 0.4597(2) 1.12371(18) 0.0576(8) Uani 1 1 d . . .
H25A H 0.1161 0.4268 1.1370 0.069 Uiso 1 1 calc R . .
C26 C 0.2311(2) 0.4802(2) 1.03232(18) 0.0621(9) Uani 1 1 d . . .
H26A H 0.2357 0.4606 0.9830 0.075 Uiso 1 1 calc R . .
C27 C 0.71762(15) 0.23399(13) 0.76161(14) 0.0250(4) Uani 1 1 d . A .
C28 C 0.80158(14) 0.16451(13) 0.78910(14) 0.0239(4) Uani 1 1 d . . .
H28A H 0.8404 0.1851 0.8027 0.029 Uiso 1 1 calc R . .
C29 C 0.83170(16) 0.06364(14) 0.79777(15) 0.0296(5) Uani 1 1 d . . .
C30 C 0.77281(17) 0.03843(16) 0.7765(2) 0.0432(6) Uani 1 1 d . . .
H30A H 0.7913 -0.0287 0.7810 0.052 Uiso 1 1 calc R . .
C31 C 0.68802(19) 0.10658(19) 0.7489(2) 0.0558(8) Uani 1 1 d . A .
H31A H 0.6495 0.0862 0.7347 0.067 Uiso 1 1 calc R . .
C32 C 0.65972(17) 0.20482(16) 0.7420(2) 0.0421(6) Uani 1 1 d D . .
C33 C 0.92452(17) -0.00985(15) 0.82946(17) 0.0368(6) Uani 1 1 d . . .
C34 C 0.9103(2) -0.01756(19) 0.9335(2) 0.0604(8) Uani 1 1 d . . .
H34A H 0.8516 -0.0392 0.9798 0.091 Uiso 1 1 calc R . .
H34B H 0.9004 0.0479 0.9327 0.091 Uiso 1 1 calc R . .
H34C H 0.9697 -0.0662 0.9541 0.091 Uiso 1 1 calc R . .
C35 C 0.94816(19) -0.11509(16) 0.8314(2) 0.0503(7) Uani 1 1 d . . .
H35A H 0.9581 -0.1120 0.7657 0.075 Uiso 1 1 calc R . .
H35B H 0.8924 -0.1411 0.8787 0.075 Uiso 1 1 calc R . .
H35C H 1.0091 -0.1593 0.8510 0.075 Uiso 1 1 calc R . .
C36 C 1.01575(17) 0.02512(18) 0.7576(2) 0.0538(7) Uani 1 1 d . . .
H36A H 1.0256 0.0297 0.6914 0.081 Uiso 1 1 calc R . .
H36B H 1.0752 -0.0229 0.7785 0.081 Uiso 1 1 calc R . .
H36C H 1.0048 0.0909 0.7570 0.081 Uiso 1 1 calc R . .
O1 O 0.5861(3) 0.2886(3) 0.7030(4) 0.0393(10) Uani 0.603(4) 1 d PDU A 1
C37 C 0.5291(6) 0.2814(5) 0.6623(7) 0.0439(16) Uani 0.603(4) 1 d PDU A 1
H37A H 0.4982 0.2279 0.7099 0.053 Uiso 0.603(4) 1 calc PR A 1
H37B H 0.5727 0.2636 0.6022 0.053 Uiso 0.603(4) 1 calc PR A 1
C38 C 0.4490(3) 0.3786(3) 0.6370(3) 0.0278(9) Uani 0.603(4) 1 d PDU A 1
H38A H 0.4100 0.3713 0.6083 0.033 Uiso 0.603(4) 1 calc PR A 1
H38B H 0.4813 0.4300 0.5858 0.033 Uiso 0.603(4) 1 calc PR A 1
C39 C 0.3767(3) 0.4161(3) 0.7234(4) 0.0421(11) Uani 0.603(4) 1 d PDU A 1
H39A H 0.4150 0.4029 0.7652 0.050 Uiso 0.603(4) 1 calc PR A 1
H39B H 0.3287 0.3775 0.7638 0.050 Uiso 0.603(4) 1 calc PR A 1
C40 C 0.3179(3) 0.5278(2) 0.6921(3) 0.0420(11) Uani 0.603(4) 1 d PDU A 1
H40A H 0.2747 0.5450 0.7526 0.050 Uiso 0.603(4) 1 calc PR A 1
H40D H 0.3665 0.5656 0.6569 0.050 Uiso 0.603(4) 1 calc PR A 1
C41 C 0.2530(5) 0.5653(4) 0.6279(4) 0.0428(13) Uani 0.603(4) 1 d PDU A 1
H41A H 0.2038 0.5283 0.6625 0.051 Uiso 0.603(4) 1 calc PR A 1
H41B H 0.2956 0.5498 0.5665 0.051 Uiso 0.603(4) 1 calc PR A 1
C42 C 0.19625(18) 0.67792(16) 0.6007(2) 0.0477(7) Uani 0.603(4) 1 d PDU A 1
H42A H 0.1617 0.6986 0.5526 0.057 Uiso 0.603(4) 1 calc PR A 1
H42B H 0.1458 0.6939 0.6600 0.057 Uiso 0.603(4) 1 calc PR A 1
O1' O 0.5621(4) 0.2629(5) 0.7385(5) 0.0345(14) Uani 0.397(4) 1 d PDU A 2
C37' C 0.5408(10) 0.2588(7) 0.6632(9) 0.040(2) Uani 0.397(4) 1 d PDU A 2
H37C H 0.4969 0.2168 0.6936 0.047 Uiso 0.397(4) 1 calc PR A 2
H37D H 0.6038 0.2284 0.6192 0.047 Uiso 0.397(4) 1 calc PR A 2
C38' C 0.4903(6) 0.3624(5) 0.6045(6) 0.0466(18) Uani 0.397(4) 1 d PDU A 2
H38C H 0.4740 0.3570 0.5551 0.056 Uiso 0.397(4) 1 calc PR A 2
H38D H 0.5388 0.4003 0.5682 0.056 Uiso 0.397(4) 1 calc PR A 2
C39' C 0.3953(5) 0.4232(5) 0.6616(6) 0.0469(17) Uani 0.397(4) 1 d PDU A 2
H39C H 0.4128 0.4343 0.7066 0.056 Uiso 0.397(4) 1 calc PR A 2
H39D H 0.3491 0.3828 0.7029 0.056 Uiso 0.397(4) 1 calc PR A 2
C40' C 0.3385(4) 0.5260(4) 0.5998(5) 0.0456(16) Uani 0.397(4) 1 d PDU A 2
H40B H 0.3803 0.5708 0.5650 0.055 Uiso 0.397(4) 1 calc PR A 2
H40C H 0.3264 0.5173 0.5497 0.055 Uiso 0.397(4) 1 calc PR A 2
C41' C 0.2408(7) 0.5732(6) 0.6629(6) 0.051(2) Uani 0.397(4) 1 d PDU A 2
H41C H 0.2512 0.5749 0.7181 0.061 Uiso 0.397(4) 1 calc PR A 2
H41D H 0.1949 0.5338 0.6907 0.061 Uiso 0.397(4) 1 calc PR A 2
C42' C 0.19625(18) 0.67792(16) 0.6007(2) 0.0477(7) Uani 0.397(4) 1 d PDU A 2
H42C H 0.1813 0.6765 0.5481 0.057 Uiso 0.397(4) 1 calc PR A 2
H42D H 0.1334 0.7124 0.6416 0.057 Uiso 0.397(4) 1 calc PR A 2
C43 C 0.23742(15) 0.83069(14) 0.53197(16) 0.0287(5) Uani 1 1 d . A .
C44 C 0.15911(16) 0.89486(15) 0.49229(17) 0.0339(5) Uani 1 1 d . . .
H44A H 0.1193 0.8691 0.4862 0.041 Uiso 1 1 calc R A .
C45 C 0.13929(15) 0.99763(14) 0.46137(16) 0.0306(5) Uani 1 1 d . A .
H45A H 0.0851 1.0415 0.4347 0.037 Uiso 1 1 calc R . .
C46 C 0.19718(14) 1.03805(14) 0.46850(14) 0.0248(4) Uani 1 1 d . . .
C47 C 0.27437(14) 0.97135(13) 0.50942(14) 0.0229(4) Uani 1 1 d . A .
H47A H 0.3142 0.9968 0.5158 0.027 Uiso 1 1 calc R . .
C48 C 0.29558(14) 0.86821(13) 0.54156(14) 0.0224(4) Uani 1 1 d . . .
C49 C 0.17684(15) 1.15174(14) 0.42879(15) 0.0280(5) Uani 1 1 d . A .
C50 C 0.2058(2) 1.18692(16) 0.31606(16) 0.0453(6) Uani 1 1 d . . .
H50A H 0.1665 1.1695 0.2971 0.068 Uiso 1 1 calc R A .
H50B H 0.2771 1.1542 0.2899 0.068 Uiso 1 1 calc R . .
H50C H 0.1922 1.2595 0.2892 0.068 Uiso 1 1 calc R . .
C51 C 0.06564(16) 1.20382(15) 0.47159(19) 0.0440(6) Uani 1 1 d . . .
H51A H 0.0247 1.1864 0.4548 0.066 Uiso 1 1 calc R A .
H51B H 0.0525 1.2764 0.4439 0.066 Uiso 1 1 calc R . .
H51C H 0.0489 1.1819 0.5433 0.066 Uiso 1 1 calc R . .
C52 C 0.23825(17) 1.18051(15) 0.45602(18) 0.0392(6) Uani 1 1 d . . .
H52A H 0.2207 1.1587 0.5278 0.059 Uiso 1 1 calc R A .
H52B H 0.2240 1.2532 0.4285 0.059 Uiso 1 1 calc R . .
H52C H 0.3095 1.1482 0.4293 0.059 Uiso 1 1 calc R . .
C53 C 0.81678(13) 0.66618(13) 0.38067(13) 0.0209(4) Uani 1 1 d . . .
C54 C 0.80677(15) 0.68525(15) 0.29104(14) 0.0287(5) Uani 1 1 d . . .
H54A H 0.7485 0.6819 0.2903 0.034 Uiso 1 1 calc R . .
C55 C 0.88092(15) 0.70909(15) 0.20292(14) 0.0291(5) Uani 1 1 d . . .
H55A H 0.8743 0.7217 0.1421 0.035 Uiso 1 1 calc R . .
C56 C 0.96419(13) 0.71375(13) 0.20674(13) 0.0216(4) Uani 1 1 d . . .
C57 C 0.97756(14) 0.69466(14) 0.29340(14) 0.0240(4) Uani 1 1 d . . .
H57A H 1.0359 0.6988 0.2933 0.029 Uiso 1 1 calc R . .
C58 C 0.90351(14) 0.66907(13) 0.38131(14) 0.0234(4) Uani 1 1 d . . .
H58A H 0.9123 0.6535 0.4421 0.028 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0479(16) . ?
Fe1 N4 2.0510(16) . ?
Fe1 N2 2.0559(16) . ?
Fe1 N3 2.0565(16) . ?
Fe1 Cl1 2.2314(7) . ?
O2 C43 1.379(2) . ?
O2 C42 1.413(3) . ?
O3 N5 1.219(2) . ?
O4 N5 1.232(2) . ?
O5 N6 1.218(2) . ?
O6 N6 1.225(2) . ?
N1 C4 1.378(2) . ?
N1 C1 1.387(2) . ?
N2 C6 1.381(2) . ?
N2 C9 1.388(2) . ?
N3 C14 1.373(2) . ?
N3 C11 1.386(2) . ?
N4 C16 1.377(2) . ?
N4 C19 1.384(2) . ?
N5 C24 1.470(2) . ?
N6 C56 1.478(2) . ?
C1 C20 1.401(3) . ?
C1 C2 1.434(3) . ?
C2 C3 1.361(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.425(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.402(3) . ?
C5 C6 1.397(3) . ?
C5 C27 1.504(3) . ?
C6 C7 1.436(3) . ?
C7 C8 1.357(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.439(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(3) . ?
C10 C11 1.400(3) . ?
C10 C53 1.497(2) . ?
C11 C12 1.436(3) . ?
C12 C13 1.361(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.438(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.399(2) . ?
C15 C16 1.396(3) . ?
C15 C48 1.486(3) . ?
C16 C17 1.439(2) . ?
C17 C18 1.348(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.437(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.391(3) . ?
C20 C21 1.500(2) . ?
C21 C22 1.361(3) . ?
C21 C26 1.370(3) . ?
C22 C23 1.393(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.360(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.356(3) . ?
C25 C26 1.389(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.377(3) . ?
C27 C32 1.391(3) . ?
C28 C29 1.412(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.378(3) . ?
C29 C33 1.520(3) . ?
C30 C31 1.383(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H31A 0.9500 . ?
C32 O1' 1.397(6) . ?
C32 O1 1.404(4) . ?
C33 C36 1.533(3) . ?
C33 C35 1.536(3) . ?
C33 C34 1.542(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O1 C37 1.397(7) . ?
C37 C38 1.497(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.532(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.535(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.509(6) . ?
C40 H40A 0.9900 . ?
C40 H40D 0.9900 . ?
C41 C42 1.538(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O1' C37' 1.433(8) . ?
C37' C38' 1.503(8) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' C39' 1.522(7) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' C40' 1.549(7) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' C41' 1.496(7) . ?
C40' H40B 0.9900 . ?
C40' H40C 0.9900 . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C43 C44 1.383(3) . ?
C43 C48 1.393(3) . ?
C44 C45 1.393(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.402(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.385(3) . ?
C46 C49 1.538(3) . ?
C47 C48 1.394(3) . ?
C47 H47A 0.9500 . ?
C49 C52 1.523(3) . ?
C49 C50 1.536(3) . ?
C49 C51 1.538(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
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 C58 1.392(3) . ?
C53 C54 1.398(3) . ?
C54 C55 1.392(3) . ?
C54 H54A 0.9500 . ?
C55 C56 1.377(3) . ?
C55 H55A 0.9500 . ?
C56 C57 1.377(3) . ?
C57 C58 1.395(3) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4 85.58(7) . . ?
N1 Fe1 N2 87.01(6) . . ?
N4 Fe1 N2 151.68(7) . . ?
N1 Fe1 N3 151.82(6) . . ?
N4 Fe1 N3 87.74(7) . . ?
N2 Fe1 N3 86.03(7) . . ?
N1 Fe1 Cl1 105.84(5) . . ?
N4 Fe1 Cl1 100.40(5) . . ?
N2 Fe1 Cl1 107.92(5) . . ?
N3 Fe1 Cl1 102.29(5) . . ?
C43 O2 C42 120.14(17) . . ?
C4 N1 C1 105.54(15) . . ?
C4 N1 Fe1 129.26(12) . . ?
C1 N1 Fe1 124.75(11) . . ?
C6 N2 C9 105.87(15) . . ?
C6 N2 Fe1 128.90(12) . . ?
C9 N2 Fe1 125.17(12) . . ?
C14 N3 C11 106.89(15) . . ?
C14 N3 Fe1 127.70(12) . . ?
C11 N3 Fe1 123.77(12) . . ?
C16 N4 C19 106.29(15) . . ?
C16 N4 Fe1 127.79(11) . . ?
C19 N4 Fe1 125.07(13) . . ?
O3 N5 O4 123.50(17) . . ?
O3 N5 C24 118.51(19) . . ?
O4 N5 C24 118.00(18) . . ?
O5 N6 O6 123.97(17) . . ?
O5 N6 C56 118.15(18) . . ?
O6 N6 C56 117.88(18) . . ?
N1 C1 C20 124.38(16) . . ?
N1 C1 C2 109.78(16) . . ?
C20 C1 C2 124.88(17) . . ?
C3 C2 C1 106.85(16) . . ?
C3 C2 H2A 126.6 . . ?
C1 C2 H2A 126.6 . . ?
C2 C3 C4 107.27(16) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
N1 C4 C5 124.97(17) . . ?
N1 C4 C3 110.36(16) . . ?
C5 C4 C3 124.66(17) . . ?
C6 C5 C4 123.90(17) . . ?
C6 C5 C27 118.70(17) . . ?
C4 C5 C27 116.82(17) . . ?
N2 C6 C5 125.27(17) . . ?
N2 C6 C7 109.73(16) . . ?
C5 C6 C7 124.99(17) . . ?
C8 C7 C6 107.64(17) . . ?
C8 C7 H7A 126.2 . . ?
C6 C7 H7A 126.2 . . ?
C7 C8 C9 106.80(16) . . ?
C7 C8 H8A 126.6 . . ?
C9 C8 H8A 126.6 . . ?
N2 C9 C10 124.74(16) . . ?
N2 C9 C8 109.83(15) . . ?
C10 C9 C8 124.63(16) . . ?
C9 C10 C11 123.96(16) . . ?
C9 C10 C53 118.16(16) . . ?
C11 C10 C53 117.25(16) . . ?
N3 C11 C10 124.99(16) . . ?
N3 C11 C12 108.78(16) . . ?
C10 C11 C12 125.76(16) . . ?
C13 C12 C11 107.70(16) . . ?
C13 C12 H12A 126.1 . . ?
C11 C12 H12A 126.1 . . ?
C12 C13 C14 106.83(17) . . ?
C12 C13 H13A 126.6 . . ?
C14 C13 H13A 126.6 . . ?
N3 C14 C15 125.52(17) . . ?
N3 C14 C13 109.63(16) . . ?
C15 C14 C13 124.84(17) . . ?
C16 C15 C14 123.65(18) . . ?
C16 C15 C48 116.23(16) . . ?
C14 C15 C48 120.04(17) . . ?
N4 C16 C15 126.04(16) . . ?
N4 C16 C17 109.16(16) . . ?
C15 C16 C17 124.72(18) . . ?
C18 C17 C16 107.93(18) . . ?
C18 C17 H17A 126.0 . . ?
C16 C17 H17A 126.0 . . ?
C17 C18 C19 106.91(17) . . ?
C17 C18 H18A 126.5 . . ?
C19 C18 H18A 126.5 . . ?
N4 C19 C20 124.63(17) . . ?
N4 C19 C18 109.66(17) . . ?
C20 C19 C18 125.27(17) . . ?
C19 C20 C1 123.91(17) . . ?
C19 C20 C21 117.48(16) . . ?
C1 C20 C21 117.75(16) . . ?
C22 C21 C26 119.07(19) . . ?
C22 C21 C20 121.97(18) . . ?
C26 C21 C20 118.92(19) . . ?
C21 C22 C23 121.09(19) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 H23A 120.8 . . ?
C22 C23 H23A 120.8 . . ?
C25 C24 C23 121.85(19) . . ?
C25 C24 N5 118.19(19) . . ?
C23 C24 N5 119.92(19) . . ?
C24 C25 C26 118.9(2) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C21 C26 C25 120.6(2) . . ?
C21 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C32 119.63(18) . . ?
C28 C27 C5 125.00(19) . . ?
C32 C27 C5 115.37(18) . . ?
C27 C28 C29 122.0(2) . . ?
C27 C28 H28A 119.0 . . ?
C29 C28 H28A 119.0 . . ?
C30 C29 C28 116.3(2) . . ?
C30 C29 C33 124.06(18) . . ?
C28 C29 C33 119.6(2) . . ?
C29 C30 C31 122.9(2) . . ?
C29 C30 H30A 118.6 . . ?
C31 C30 H30A 118.6 . . ?
C30 C31 C32 119.4(2) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C31 C32 C27 119.7(2) . . ?
C31 C32 O1' 116.2(4) . . ?
C27 C32 O1' 122.4(4) . . ?
C31 C32 O1 129.2(3) . . ?
C27 C32 O1 110.4(3) . . ?
O1' C32 O1 24.9(2) . . ?
C29 C33 C36 110.14(18) . . ?
C29 C33 C35 112.5(2) . . ?
C36 C33 C35 107.10(19) . . ?
C29 C33 C34 109.91(19) . . ?
C36 C33 C34 109.0(2) . . ?
C35 C33 C34 108.1(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O1 C32 121.5(4) . . ?
O1 C37 C38 110.2(5) . . ?
O1 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
O1 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 C39 115.2(4) . . ?
C37 C38 H38A 108.5 . . ?
C39 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
C39 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C38 C39 C40 113.9(4) . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 118.1(4) . . ?
C41 C40 H40A 107.8 . . ?
C39 C40 H40A 107.8 . . ?
C41 C40 H40D 107.8 . . ?
C39 C40 H40D 107.8 . . ?
H40A C40 H40D 107.1 . . ?
C40 C41 C42 114.7(4) . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
O2 C42 C41 107.1(3) . . ?
O2 C42 H42A 110.3 . . ?
C41 C42 H42A 110.3 . . ?
O2 C42 H42B 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
C32 O1' C37' 111.7(7) . . ?
O1' C37' C38' 109.9(8) . . ?
O1' C37' H37C 109.7 . . ?
C38' C37' H37C 109.7 . . ?
O1' C37' H37D 109.7 . . ?
C38' C37' H37D 109.7 . . ?
H37C C37' H37D 108.2 . . ?
C37' C38' C39' 116.9(8) . . ?
C37' C38' H38C 108.1 . . ?
C39' C38' H38C 108.1 . . ?
C37' C38' H38D 108.1 . . ?
C39' C38' H38D 108.1 . . ?
H38C C38' H38D 107.3 . . ?
C38' C39' C40' 116.5(6) . . ?
C38' C39' H39C 108.2 . . ?
C40' C39' H39C 108.2 . . ?
C38' C39' H39D 108.2 . . ?
C40' C39' H39D 108.2 . . ?
H39C C39' H39D 107.3 . . ?
C41' C40' C39' 111.5(6) . . ?
C41' C40' H40B 109.3 . . ?
C39' C40' H40B 109.3 . . ?
C41' C40' H40C 109.3 . . ?
C39' C40' H40C 109.3 . . ?
H40B C40' H40C 108.0 . . ?
C40' C41' H41C 110.0 . . ?
C40' C41' H41D 110.0 . . ?
H41C C41' H41D 108.3 . . ?
O2 C43 C44 124.2(2) . . ?
O2 C43 C48 115.19(18) . . ?
C44 C43 C48 120.47(18) . . ?
C43 C44 C45 119.3(2) . . ?
C43 C44 H44A 120.4 . . ?
C45 C44 H44A 120.4 . . ?
C44 C45 C46 121.8(2) . . ?
C44 C45 H45A 119.1 . . ?
C46 C45 H45A 119.1 . . ?
C47 C46 C45 117.15(18) . . ?
C47 C46 C49 122.25(19) . . ?
C45 C46 C49 120.56(18) . . ?
C46 C47 C48 122.32(19) . . ?
C46 C47 H47A 118.8 . . ?
C48 C47 H47A 118.8 . . ?
C43 C48 C47 118.94(18) . . ?
C43 C48 C15 117.63(16) . . ?
C47 C48 C15 123.41(18) . . ?
C52 C49 C50 108.31(19) . . ?
C52 C49 C51 108.11(18) . . ?
C50 C49 C51 110.55(19) . . ?
C52 C49 C46 112.03(18) . . ?
C50 C49 C46 108.06(17) . . ?
C51 C49 C46 109.78(16) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 119.05(17) . . ?
C58 C53 C10 121.26(18) . . ?
C54 C53 C10 119.68(17) . . ?
C55 C54 C53 121.04(19) . . ?
C55 C54 H54A 119.5 . . ?
C53 C54 H54A 119.5 . . ?
C56 C55 C54 117.92(19) . . ?
C56 C55 H55A 121.0 . . ?
C54 C55 H55A 121.0 . . ?
C55 C56 C57 122.99(17) . . ?
C55 C56 N6 117.52(18) . . ?
C57 C56 N6 119.49(18) . . ?
C56 C57 C58 118.47(18) . . ?
C56 C57 H57A 120.8 . . ?
C58 C57 H57A 120.8 . . ?
C53 C58 C57 120.48(19) . . ?
C53 C58 H58A 119.8 . . ?
C57 C58 H58A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Fe1 N1 C4 155.26(18) . . . . ?
N2 Fe1 N1 C4 2.61(17) . . . . ?
N3 Fe1 N1 C4 78.5(2) . . . . ?
Cl1 Fe1 N1 C4 -105.17(17) . . . . ?
N4 Fe1 N1 C1 -33.52(16) . . . . ?
N2 Fe1 N1 C1 173.82(16) . . . . ?
N3 Fe1 N1 C1 -110.33(18) . . . . ?
Cl1 Fe1 N1 C1 66.04(16) . . . . ?
N1 Fe1 N2 C6 -0.15(17) . . . . ?
N4 Fe1 N2 C6 -75.1(2) . . . . ?
N3 Fe1 N2 C6 -152.83(17) . . . . ?
Cl1 Fe1 N2 C6 105.53(16) . . . . ?
N1 Fe1 N2 C9 -176.82(16) . . . . ?
N4 Fe1 N2 C9 108.24(17) . . . . ?
N3 Fe1 N2 C9 30.50(16) . . . . ?
Cl1 Fe1 N2 C9 -71.14(16) . . . . ?
N1 Fe1 N3 C14 86.32(19) . . . . ?
N4 Fe1 N3 C14 10.04(16) . . . . ?
N2 Fe1 N3 C14 162.41(16) . . . . ?
Cl1 Fe1 N3 C14 -90.10(16) . . . . ?
N1 Fe1 N3 C11 -110.23(17) . . . . ?
N4 Fe1 N3 C11 173.49(14) . . . . ?
N2 Fe1 N3 C11 -34.15(14) . . . . ?
Cl1 Fe1 N3 C11 73.34(14) . . . . ?
N1 Fe1 N4 C16 -159.50(16) . . . . ?
N2 Fe1 N4 C16 -84.22(19) . . . . ?
N3 Fe1 N4 C16 -6.90(16) . . . . ?
Cl1 Fe1 N4 C16 95.18(15) . . . . ?
N1 Fe1 N4 C19 32.54(14) . . . . ?
N2 Fe1 N4 C19 107.83(17) . . . . ?
N3 Fe1 N4 C19 -174.86(15) . . . . ?
Cl1 Fe1 N4 C19 -72.78(14) . . . . ?
C4 N1 C1 C20 -165.62(19) . . . . ?
Fe1 N1 C1 C20 21.4(3) . . . . ?
C4 N1 C1 C2 3.6(2) . . . . ?
Fe1 N1 C1 C2 -169.36(13) . . . . ?
N1 C1 C2 C3 -4.6(2) . . . . ?
C20 C1 C2 C3 164.5(2) . . . . ?
C1 C2 C3 C4 3.7(2) . . . . ?
C1 N1 C4 C5 179.4(2) . . . . ?
Fe1 N1 C4 C5 -8.1(3) . . . . ?
C1 N1 C4 C3 -1.3(2) . . . . ?
Fe1 N1 C4 C3 171.23(14) . . . . ?
C2 C3 C4 N1 -1.6(2) . . . . ?
C2 C3 C4 C5 177.7(2) . . . . ?
N1 C4 C5 C6 10.8(3) . . . . ?
C3 C4 C5 C6 -168.4(2) . . . . ?
N1 C4 C5 C27 -160.37(19) . . . . ?
C3 C4 C5 C27 20.4(3) . . . . ?
C9 N2 C6 C5 -179.94(19) . . . . ?
Fe1 N2 C6 C5 2.9(3) . . . . ?
C9 N2 C6 C7 1.5(2) . . . . ?
Fe1 N2 C6 C7 -175.65(14) . . . . ?
C4 C5 C6 N2 -8.1(3) . . . . ?
C27 C5 C6 N2 162.85(19) . . . . ?
C4 C5 C6 C7 170.2(2) . . . . ?
C27 C5 C6 C7 -18.8(3) . . . . ?
N2 C6 C7 C8 0.9(2) . . . . ?
C5 C6 C7 C8 -177.7(2) . . . . ?
C6 C7 C8 C9 -2.8(2) . . . . ?
C6 N2 C9 C10 166.81(19) . . . . ?
Fe1 N2 C9 C10 -15.9(3) . . . . ?
C6 N2 C9 C8 -3.3(2) . . . . ?
Fe1 N2 C9 C8 174.02(13) . . . . ?
C7 C8 C9 N2 3.9(2) . . . . ?
C7 C8 C9 C10 -166.2(2) . . . . ?
N2 C9 C10 C11 -8.9(3) . . . . ?
C8 C9 C10 C11 159.8(2) . . . . ?
N2 C9 C10 C53 -179.56(18) . . . . ?
C8 C9 C10 C53 -10.9(3) . . . . ?
C14 N3 C11 C10 -169.35(19) . . . . ?
Fe1 N3 C11 C10 24.3(3) . . . . ?
C14 N3 C11 C12 3.1(2) . . . . ?
Fe1 N3 C11 C12 -163.23(13) . . . . ?
C9 C10 C11 N3 4.3(3) . . . . ?
C53 C10 C11 N3 175.04(17) . . . . ?
C9 C10 C11 C12 -166.93(19) . . . . ?
C53 C10 C11 C12 3.8(3) . . . . ?
N3 C11 C12 C13 -4.3(2) . . . . ?
C10 C11 C12 C13 168.1(2) . . . . ?
C11 C12 C13 C14 3.5(2) . . . . ?
C11 N3 C14 C15 179.89(18) . . . . ?
Fe1 N3 C14 C15 -14.4(3) . . . . ?
C11 N3 C14 C13 -1.0(2) . . . . ?
Fe1 N3 C14 C13 164.71(13) . . . . ?
C12 C13 C14 N3 -1.7(2) . . . . ?
C12 C13 C14 C15 177.46(19) . . . . ?
N3 C14 C15 C16 12.2(3) . . . . ?
C13 C14 C15 C16 -166.86(19) . . . . ?
N3 C14 C15 C48 -164.55(18) . . . . ?
C13 C14 C15 C48 16.4(3) . . . . ?
C19 N4 C16 C15 177.51(19) . . . . ?
Fe1 N4 C16 C15 7.8(3) . . . . ?
C19 N4 C16 C17 0.7(2) . . . . ?
Fe1 N4 C16 C17 -169.09(13) . . . . ?
C14 C15 C16 N4 -8.7(3) . . . . ?
C48 C15 C16 N4 168.16(17) . . . . ?
C14 C15 C16 C17 167.70(19) . . . . ?
C48 C15 C16 C17 -15.5(3) . . . . ?
N4 C16 C17 C18 0.9(2) . . . . ?
C15 C16 C17 C18 -175.96(19) . . . . ?
C16 C17 C18 C19 -2.1(2) . . . . ?
C16 N4 C19 C20 170.76(19) . . . . ?
Fe1 N4 C19 C20 -19.1(3) . . . . ?
C16 N4 C19 C18 -2.0(2) . . . . ?
Fe1 N4 C19 C18 168.15(13) . . . . ?
C17 C18 C19 N4 2.6(2) . . . . ?
C17 C18 C19 C20 -170.1(2) . . . . ?
N4 C19 C20 C1 -7.9(3) . . . . ?
C18 C19 C20 C1 163.65(19) . . . . ?
N4 C19 C20 C21 -177.05(17) . . . . ?
C18 C19 C20 C21 -5.5(3) . . . . ?
N1 C1 C20 C19 6.7(3) . . . . ?
C2 C1 C20 C19 -160.9(2) . . . . ?
N1 C1 C20 C21 175.80(18) . . . . ?
C2 C1 C20 C21 8.2(3) . . . . ?
C19 C20 C21 C22 -94.5(2) . . . . ?
C1 C20 C21 C22 95.8(2) . . . . ?
C19 C20 C21 C26 87.8(3) . . . . ?
C1 C20 C21 C26 -82.0(3) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
C20 C21 C22 C23 -176.92(18) . . . . ?
C21 C22 C23 C24 -2.0(3) . . . . ?
C22 C23 C24 C25 1.9(3) . . . . ?
C22 C23 C24 N5 179.63(18) . . . . ?
O3 N5 C24 C25 -21.0(3) . . . . ?
O4 N5 C24 C25 159.1(2) . . . . ?
O3 N5 C24 C23 161.15(19) . . . . ?
O4 N5 C24 C23 -18.8(3) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
N5 C24 C25 C26 -178.4(2) . . . . ?
C22 C21 C26 C25 0.5(4) . . . . ?
C20 C21 C26 C25 178.3(3) . . . . ?
C24 C25 C26 C21 -0.6(5) . . . . ?
C6 C5 C27 C28 81.2(3) . . . . ?
C4 C5 C27 C28 -107.1(2) . . . . ?
C6 C5 C27 C32 -98.4(2) . . . . ?
C4 C5 C27 C32 73.2(3) . . . . ?
C32 C27 C28 C29 0.3(3) . . . . ?
C5 C27 C28 C29 -179.33(18) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C27 C28 C29 C33 -179.37(19) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C33 C29 C30 C31 179.2(2) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C30 C31 C32 C27 1.0(4) . . . . ?
C30 C31 C32 O1' -164.4(4) . . . . ?
C30 C31 C32 O1 170.2(3) . . . . ?
C28 C27 C32 C31 -1.1(4) . . . . ?
C5 C27 C32 C31 178.6(2) . . . . ?
C28 C27 C32 O1' 163.3(4) . . . . ?
C5 C27 C32 O1' -17.0(4) . . . . ?
C28 C27 C32 O1 -172.2(3) . . . . ?
C5 C27 C32 O1 7.5(3) . . . . ?
C30 C29 C33 C36 121.6(2) . . . . ?
C28 C29 C33 C36 -58.5(3) . . . . ?
C30 C29 C33 C35 2.2(3) . . . . ?
C28 C29 C33 C35 -177.97(19) . . . . ?
C30 C29 C33 C34 -118.3(3) . . . . ?
C28 C29 C33 C34 61.5(3) . . . . ?
C31 C32 O1 C37 -0.7(8) . . . . ?
C27 C32 O1 C37 169.3(6) . . . . ?
O1' C32 O1 C37 -66.7(12) . . . . ?
C32 O1 C37 C38 173.6(5) . . . . ?
O1 C37 C38 C39 -58.3(8) . . . . ?
C37 C38 C39 C40 161.6(5) . . . . ?
C38 C39 C40 C41 58.9(6) . . . . ?
C39 C40 C41 C42 179.6(4) . . . . ?
C43 O2 C42 C41 -176.9(3) . . . . ?
C40 C41 C42 O2 53.4(5) . . . . ?
C31 C32 O1' C37' -52.3(7) . . . . ?
C27 C32 O1' C37' 142.8(6) . . . . ?
O1 C32 O1' C37' 75.7(12) . . . . ?
C32 O1' C37' C38' -133.4(8) . . . . ?
O1' C37' C38' C39' -55.6(13) . . . . ?
C37' C38' C39' C40' -174.7(7) . . . . ?
C38' C39' C40' C41' 173.3(8) . . . . ?
C42 O2 C43 C44 -35.8(3) . . . . ?
C42 O2 C43 C48 147.8(2) . . . . ?
O2 C43 C44 C45 -175.8(2) . . . . ?
C48 C43 C44 C45 0.4(3) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
C44 C45 C46 C47 -1.1(3) . . . . ?
C44 C45 C46 C49 176.80(19) . . . . ?
C45 C46 C47 C48 0.7(3) . . . . ?
C49 C46 C47 C48 -177.17(18) . . . . ?
O2 C43 C48 C47 175.75(17) . . . . ?
C44 C43 C48 C47 -0.8(3) . . . . ?
O2 C43 C48 C15 -5.7(3) . . . . ?
C44 C43 C48 C15 177.74(19) . . . . ?
C46 C47 C48 C43 0.2(3) . . . . ?
C46 C47 C48 C15 -178.22(17) . . . . ?
C16 C15 C48 C43 -68.2(2) . . . . ?
C14 C15 C48 C43 108.7(2) . . . . ?
C16 C15 C48 C47 110.2(2) . . . . ?
C14 C15 C48 C47 -72.8(2) . . . . ?
C47 C46 C49 C52 -9.9(3) . . . . ?
C45 C46 C49 C52 172.31(18) . . . . ?
C47 C46 C49 C50 109.4(2) . . . . ?
C45 C46 C49 C50 -68.4(2) . . . . ?
C47 C46 C49 C51 -130.0(2) . . . . ?
C45 C46 C49 C51 52.2(3) . . . . ?
C9 C10 C53 C58 -68.1(2) . . . . ?
C11 C10 C53 C58 120.6(2) . . . . ?
C9 C10 C53 C54 110.9(2) . . . . ?
C11 C10 C53 C54 -60.4(2) . . . . ?
C58 C53 C54 C55 -1.4(3) . . . . ?
C10 C53 C54 C55 179.56(17) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C54 C55 C56 C57 0.9(3) . . . . ?
C54 C55 C56 N6 -179.59(16) . . . . ?
O5 N6 C56 C55 -17.4(2) . . . . ?
O6 N6 C56 C55 162.70(18) . . . . ?
O5 N6 C56 C57 162.09(18) . . . . ?
O6 N6 C56 C57 -17.8(2) . . . . ?
C55 C56 C57 C58 0.3(3) . . . . ?
N6 C56 C57 C58 -179.24(16) . . . . ?
C54 C53 C58 C57 2.6(3) . . . . ?
C10 C53 C58 C57 -178.39(16) . . . . ?
C56 C57 C58 C53 -2.0(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.216 0.284 0.006 782 272 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_L3TtPPFe
_database_code_depnum_ccdc_archive 'CCDC 930163'
_audit_update_record             
;
2013-03-20 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
#TrackingRef '18685_web_deposit_cif_file_0_ZaichunZhou_1363770338.L3TtPPFe.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H49 Cl7 Fe N6 O6'
_chemical_formula_sum            'C57 H49 Cl7 Fe N6 O6'
_chemical_formula_weight         1218.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   12.2900(14)
_cell_length_b                   14.9960(16)
_cell_length_c                   16.269(2)
_cell_angle_alpha                98.514(8)
_cell_angle_beta                 106.348(10)
_cell_angle_gamma                99.374(9)
_cell_volume                     2778.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3736
_cell_measurement_theta_min      27.50
_cell_measurement_theta_max      72.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    5.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4605
_exptl_absorpt_correction_T_max  0.5460
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn944 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.11
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35834
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         72.74
_reflns_number_total             10518
_reflns_number_gt                9054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

_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)+(0.1616P)²+0.3624P] 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     SHELXL
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10518
_refine_ls_number_parameters     729
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.2156
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36450(4) 0.22834(3) 0.47311(3) 0.0311(2) Uani 1 1 d . . .
Cl1 Cl 0.55483(6) 0.26197(6) 0.49885(5) 0.0355(2) Uani 1 1 d . . .
Cl2 Cl 1.1382(2) 0.6666(2) 0.42037(14) 0.0461(6) Uani 0.625(4) 1 d PDU A 1
Cl3 Cl 0.9500(2) 0.50802(18) 0.3423(3) 0.1032(12) Uani 0.625(4) 1 d PDU A 1
Cl4 Cl 0.97794(19) 0.6557(2) 0.25255(12) 0.0884(10) Uani 0.625(4) 1 d PDU A 1
Cl2' Cl 1.1372(6) 0.6729(5) 0.3922(5) 0.100(3) Uani 0.375(4) 1 d PDU A 2
Cl3' Cl 0.9751(4) 0.5593(4) 0.4445(4) 0.119(2) Uani 0.375(4) 1 d PDU A 2
Cl4' Cl 0.9499(6) 0.5436(6) 0.2623(4) 0.165(4) Uani 0.375(4) 1 d PDU A 2
O1 O -0.0144(2) 0.2698(2) 0.32595(17) 0.0447(6) Uani 1 1 d . . .
O2 O 0.0365(2) 0.1625(2) 0.59016(17) 0.0441(6) Uani 1 1 d . . .
O3 O 0.3519(4) 0.8590(3) 0.7247(2) 0.0769(12) Uani 1 1 d . . .
O4 O 0.5223(3) 0.8560(2) 0.8070(2) 0.0666(9) Uani 1 1 d . . .
O5 O 0.3595(4) -0.4051(3) 0.2096(2) 0.0694(10) Uani 1 1 d . . .
O6 O 0.4521(3) -0.3272(3) 0.1389(2) 0.0715(10) Uani 1 1 d . . .
N1 N 0.2945(2) 0.1571(2) 0.34621(18) 0.0341(6) Uani 1 1 d . . .
N2 N 0.3061(2) 0.3388(2) 0.43188(19) 0.0343(6) Uani 1 1 d . . .
N3 N 0.3400(2) 0.2837(2) 0.58719(19) 0.0344(6) Uani 1 1 d . . .
N4 N 0.3271(2) 0.1012(2) 0.50168(18) 0.0333(6) Uani 1 1 d . . .
N5 N 0.4315(4) 0.8193(2) 0.7495(2) 0.0521(9) Uani 1 1 d . . .
N6 N 0.3996(3) -0.3327(3) 0.1930(2) 0.0553(9) Uani 1 1 d . . .
C1 C 0.3072(3) 0.0698(2) 0.3162(2) 0.0350(7) Uani 1 1 d . . .
C2 C 0.2511(3) 0.0444(3) 0.2232(2) 0.0369(7) Uani 1 1 d . . .
H2 H 0.2528 -0.0100 0.1856 0.044 Uiso 1 1 calc R . .
C3 C 0.1957(3) 0.1115(3) 0.1987(2) 0.0380(7) Uani 1 1 d . . .
H3 H 0.1470 0.1115 0.1418 0.046 Uiso 1 1 calc R . .
C4 C 0.2250(3) 0.1834(3) 0.2760(2) 0.0354(7) Uani 1 1 d . . .
C5 C 0.1898(3) 0.2672(3) 0.2802(2) 0.0369(7) Uani 1 1 d . . .
C6 C 0.2393(3) 0.3427(3) 0.3502(2) 0.0366(7) Uani 1 1 d . . .
C7 C 0.2323(3) 0.4366(3) 0.3460(2) 0.0397(8) Uani 1 1 d . . .
H7 H 0.1900 0.4579 0.2971 0.048 Uiso 1 1 calc R . .
C8 C 0.2983(3) 0.4895(3) 0.4259(2) 0.0391(8) Uani 1 1 d . . .
H8 H 0.3158 0.5550 0.4415 0.047 Uiso 1 1 calc R . .
C9 C 0.3361(3) 0.4273(2) 0.4817(2) 0.0350(7) Uani 1 1 d . . .
C10 C 0.3678(3) 0.4462(2) 0.5734(2) 0.0353(7) Uani 1 1 d . . .
H10 H 0.4523 0.4499 0.5816 0.042 Uiso 1 1 calc R . .
C11 C 0.3586(3) 0.3770(2) 0.6210(2) 0.0344(7) Uani 1 1 d . . .
C12 C 0.3374(3) 0.3892(3) 0.7038(2) 0.0410(8) Uani 1 1 d . . .
H12 H 0.3495 0.4462 0.7428 0.049 Uiso 1 1 calc R . .
C13 C 0.2968(3) 0.3041(3) 0.7161(2) 0.0407(8) Uani 1 1 d . . .
H13 H 0.2713 0.2906 0.7638 0.049 Uiso 1 1 calc R . .
C14 C 0.2998(3) 0.2382(2) 0.6433(2) 0.0348(7) Uani 1 1 d . . .
C15 C 0.2706(3) 0.1427(2) 0.6329(2) 0.0343(7) Uani 1 1 d . . .
C16 C 0.2979(3) 0.0802(2) 0.5729(2) 0.0352(7) Uani 1 1 d . . .
C17 C 0.3025(3) -0.0140(3) 0.5767(2) 0.0388(8) Uani 1 1 d . . .
H17 H 0.2838 -0.0464 0.6186 0.047 Uiso 1 1 calc R . .
C18 C 0.3382(3) -0.0485(3) 0.5097(2) 0.0375(7) Uani 1 1 d . . .
H18 H 0.3557 -0.1076 0.4986 0.045 Uiso 1 1 calc R . .
C19 C 0.3449(3) 0.0212(3) 0.4584(2) 0.0352(7) Uani 1 1 d . . .
C20 C 0.3426(3) 0.0076(2) 0.3699(2) 0.0334(7) Uani 1 1 d . . .
C21 C 0.0809(3) 0.2742(3) 0.2138(2) 0.0383(8) Uani 1 1 d . . .
C22 C -0.0181(3) 0.2707(3) 0.2403(2) 0.0400(8) Uani 1 1 d . . .
C23 C -0.1223(3) 0.2768(3) 0.1804(3) 0.0463(9) Uani 1 1 d . . .
H23 H -0.1906 0.2742 0.1973 0.056 Uiso 1 1 calc R . .
C24 C -0.1255(3) 0.2867(3) 0.0969(3) 0.0481(9) Uani 1 1 d . . .
H24 H -0.1970 0.2902 0.0568 0.058 Uiso 1 1 calc R . .
C25 C -0.0282(3) 0.2917(3) 0.0693(2) 0.0435(8) Uani 1 1 d . . .
C26 C 0.0750(3) 0.2838(3) 0.1292(2) 0.0423(8) Uani 1 1 d . . .
H26 H 0.1425 0.2851 0.1116 0.051 Uiso 1 1 calc R . .
C27 C -0.0344(4) 0.3031(3) -0.0245(3) 0.0525(10) Uani 1 1 d . . .
C28 C -0.1103(4) 0.3710(4) -0.0528(3) 0.0603(12) Uani 1 1 d . . .
H28A H -0.1908 0.3447 -0.0577 0.091 Uiso 1 1 calc R . .
H28B H -0.1065 0.3828 -0.1097 0.091 Uiso 1 1 calc R . .
H28C H -0.0824 0.4291 -0.0093 0.091 Uiso 1 1 calc R . .
C29 C 0.0881(5) 0.3416(6) -0.0289(4) 0.088(2) Uani 1 1 d . . .
H29A H 0.0817 0.3548 -0.0872 0.132 Uiso 1 1 calc R . .
H29B H 0.1361 0.2958 -0.0179 0.132 Uiso 1 1 calc R . .
H29C H 0.1241 0.3985 0.0154 0.132 Uiso 1 1 calc R . .
C30 C -0.0868(6) 0.2102(4) -0.0858(3) 0.0712(15) Uani 1 1 d . . .
H30A H -0.1648 0.1873 -0.0830 0.107 Uiso 1 1 calc R . .
H30B H -0.0378 0.1664 -0.0685 0.107 Uiso 1 1 calc R . .
H30C H -0.0918 0.2166 -0.1458 0.107 Uiso 1 1 calc R . .
C31 C -0.0136(3) 0.1833(3) 0.3548(3) 0.0442(9) Uani 1 1 d . . .
H31A H 0.0474 0.1545 0.3402 0.053 Uiso 1 1 calc R . .
H31B H -0.0896 0.1399 0.3264 0.053 Uiso 1 1 calc R . .
C32 C 0.0111(3) 0.2067(3) 0.4527(2) 0.0459(9) Uani 1 1 d . . .
H32A H -0.0511 0.2358 0.4648 0.055 Uiso 1 1 calc R . .
H32B H 0.0850 0.2532 0.4784 0.055 Uiso 1 1 calc R . .
C33 C 0.0197(3) 0.1260(3) 0.4994(2) 0.0412(8) Uani 1 1 d . . .
H33A H -0.0524 0.0775 0.4743 0.049 Uiso 1 1 calc R . .
H33B H 0.0860 0.0989 0.4932 0.049 Uiso 1 1 calc R . .
C34 C 0.0771(3) 0.1142(3) 0.6546(2) 0.0394(8) Uani 1 1 d . . .
C35 C 0.1938(3) 0.1069(3) 0.6834(2) 0.0355(7) Uani 1 1 d . . .
C36 C 0.2346(3) 0.0737(3) 0.7589(2) 0.0379(7) Uani 1 1 d . . .
H36 H 0.3135 0.0687 0.7774 0.046 Uiso 1 1 calc R . .
C37 C 0.1630(3) 0.0472(3) 0.8090(2) 0.0394(8) Uani 1 1 d . . .
C38 C 0.0464(3) 0.0510(3) 0.7759(3) 0.0446(9) Uani 1 1 d . . .
H38 H -0.0056 0.0311 0.8064 0.054 Uiso 1 1 calc R . .
C39 C 0.0040(3) 0.0830(3) 0.6999(3) 0.0468(9) Uani 1 1 d . . .
H39 H -0.0763 0.0833 0.6787 0.056 Uiso 1 1 calc R . .
C40 C 0.2152(4) 0.0268(3) 0.8996(3) 0.0461(9) Uani 1 1 d . . .
C41 C 0.1223(4) -0.0263(3) 0.9312(3) 0.0552(11) Uani 1 1 d . . .
H41A H 0.1587 -0.0374 0.9895 0.083 Uiso 1 1 calc R . .
H41B H 0.0852 -0.0855 0.8904 0.083 Uiso 1 1 calc R . .
H41C H 0.0636 0.0102 0.9340 0.083 Uiso 1 1 calc R . .
C42 C 0.2698(6) 0.1186(4) 0.9636(3) 0.0768(16) Uani 1 1 d . . .
H42A H 0.3055 0.1073 1.0220 0.115 Uiso 1 1 calc R . .
H42B H 0.2098 0.1539 0.9656 0.115 Uiso 1 1 calc R . .
H42C H 0.3293 0.1537 0.9445 0.115 Uiso 1 1 calc R . .
C43 C 0.3061(5) -0.0327(5) 0.8985(4) 0.0772(17) Uani 1 1 d . . .
H43A H 0.3805 0.0070 0.9040 0.116 Uiso 1 1 calc R . .
H43B H 0.2799 -0.0782 0.8433 0.116 Uiso 1 1 calc R . .
H43C H 0.3156 -0.0647 0.9476 0.116 Uiso 1 1 calc R . .
C44 C 0.3856(3) 0.5440(3) 0.6206(2) 0.0364(7) Uani 1 1 d . . .
C45 C 0.2935(3) 0.5886(3) 0.6055(3) 0.0421(8) Uani 1 1 d . . .
H45 H 0.2203 0.5570 0.5651 0.051 Uiso 1 1 calc R . .
C46 C 0.3066(4) 0.6780(3) 0.6482(3) 0.0455(9) Uani 1 1 d . . .
H46 H 0.2435 0.7084 0.6378 0.055 Uiso 1 1 calc R . .
C47 C 0.4141(4) 0.7221(3) 0.7067(2) 0.0415(8) Uani 1 1 d . . .
C48 C 0.5074(3) 0.6800(3) 0.7257(3) 0.0434(8) Uani 1 1 d . . .
H48 H 0.5799 0.7116 0.7671 0.052 Uiso 1 1 calc R . .
C49 C 0.4913(3) 0.5890(3) 0.6817(2) 0.0394(8) Uani 1 1 d . . .
H49 H 0.5535 0.5577 0.6938 0.047 Uiso 1 1 calc R . .
C50 C 0.3577(3) -0.0823(3) 0.3252(2) 0.0377(8) Uani 1 1 d . . .
C51 C 0.2940(3) -0.1663(3) 0.3287(2) 0.0402(8) Uani 1 1 d . . .
H51 H 0.2395 -0.1675 0.3602 0.048 Uiso 1 1 calc R . .
C52 C 0.3095(4) -0.2489(3) 0.2865(2) 0.0437(8) Uani 1 1 d . . .
H52 H 0.2683 -0.3066 0.2907 0.052 Uiso 1 1 calc R . .
C53 C 0.3850(3) -0.2453(3) 0.2389(2) 0.0449(9) Uani 1 1 d . . .
C54 C 0.4461(3) -0.1627(3) 0.2304(3) 0.0477(9) Uani 1 1 d . . .
H54 H 0.4955 -0.1621 0.1948 0.057 Uiso 1 1 calc R . .
C55 C 0.4333(3) -0.0807(3) 0.2753(3) 0.0444(9) Uani 1 1 d . . .
H55 H 0.4763 -0.0234 0.2721 0.053 Uiso 1 1 calc R . .
C56 C 0.9928(4) 0.6232(3) 0.3576(3) 0.0617(12) Uani 1 1 d D . .
H56A H 0.9444 0.6523 0.3852 0.074 Uiso 0.625(4) 1 d PR A 1
H56B H 0.9469 0.6694 0.3534 0.074 Uiso 0.375(4) 1 d PR A 2
Cl5 Cl 0.55557(12) 0.27819(10) 0.06347(9) 0.0736(4) Uani 1 1 d . . .
Cl7 Cl 0.45522(13) 0.43881(12) 0.08892(9) 0.0804(4) Uani 1 1 d . . .
Cl6 Cl 0.69852(14) 0.46133(11) 0.10835(11) 0.0872(5) Uani 1 1 d . . .
C57 C 0.5606(5) 0.3934(4) 0.0517(3) 0.0658(13) Uani 1 1 d . . .
H57 H 0.5440 0.3949 -0.0118 0.079 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 N2 2.037(3) . ?
Fe1 N4 2.040(3) . ?
Fe1 N3 2.041(3) . ?
Fe1 N1 2.047(3) . ?
Fe1 Cl1 2.2143(9) . ?
Cl2 C56 1.748(5) . ?
Cl3 C56 1.680(5) . ?
Cl4 C56 1.815(5) . ?
Cl4 H56B 1.7770 . ?
Cl2' C56 1.705(7) . ?
Cl3' C56 1.861(6) . ?
Cl4' C56 1.702(6) . ?
O1 C22 1.384(5) . ?
O1 C31 1.444(5) . ?
O2 C34 1.386(4) . ?
O2 C33 1.440(4) . ?
O3 N5 1.229(5) . ?
O4 N5 1.218(5) . ?
O5 N6 1.217(6) . ?
O6 N6 1.234(5) . ?
N1 C4 1.372(4) . ?
N1 C1 1.377(5) . ?
N2 C6 1.366(4) . ?
N2 C9 1.383(5) . ?
N3 C14 1.369(5) . ?
N3 C11 1.381(5) . ?
N4 C16 1.370(5) . ?
N4 C19 1.380(5) . ?
N5 C47 1.474(5) . ?
N6 C53 1.472(5) . ?
C1 C20 1.408(5) . ?
C1 C2 1.439(5) . ?
C2 C3 1.351(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.447(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C5 C6 1.398(5) . ?
C5 C21 1.494(5) . ?
C6 C7 1.435(5) . ?
C7 C8 1.366(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.437(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(5) . ?
C10 C11 1.393(5) . ?
C10 C44 1.502(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.435(5) . ?
C12 C13 1.357(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.439(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(5) . ?
C15 C16 1.400(5) . ?
C15 C35 1.502(5) . ?
C16 C17 1.433(5) . ?
C17 C18 1.350(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.436(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.416(5) . ?
C20 C50 1.498(5) . ?
C21 C26 1.387(5) . ?
C21 C22 1.397(5) . ?
C22 C23 1.400(5) . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(5) . ?
C25 C27 1.542(6) . ?
C26 H26 0.9500 . ?
C27 C30 1.513(7) . ?
C27 C28 1.525(6) . ?
C27 C29 1.548(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.511(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.523(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.381(5) . ?
C34 C35 1.405(5) . ?
C35 C36 1.387(5) . ?
C36 C37 1.409(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(5) . ?
C37 C40 1.531(5) . ?
C38 C39 1.387(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C42 1.519(7) . ?
C40 C41 1.536(6) . ?
C40 C43 1.542(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.386(5) . ?
C44 C45 1.389(5) . ?
C45 C46 1.376(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(6) . ?
C48 C49 1.399(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.390(6) . ?
C50 C55 1.395(5) . ?
C51 C52 1.394(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(7) . ?
C54 C55 1.389(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9599 . ?
Cl5 C57 1.759(6) . ?
Cl7 C57 1.765(5) . ?
Cl6 C57 1.743(6) . ?
C57 H57 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N4 148.27(11) . . ?
N2 Fe1 N3 83.51(12) . . ?
N4 Fe1 N3 88.18(12) . . ?
N2 Fe1 N1 87.79(12) . . ?
N4 Fe1 N1 83.64(12) . . ?
N3 Fe1 N1 148.80(11) . . ?
N2 Fe1 Cl1 105.73(9) . . ?
N4 Fe1 Cl1 106.00(8) . . ?
N3 Fe1 Cl1 105.09(8) . . ?
N1 Fe1 Cl1 106.11(8) . . ?
C56 Cl4 H56B 31.0 . . ?
C22 O1 C31 118.1(3) . . ?
C34 O2 C33 121.4(3) . . ?
C4 N1 C1 106.8(3) . . ?
C4 N1 Fe1 128.4(2) . . ?
C1 N1 Fe1 124.8(2) . . ?
C6 N2 C9 106.9(3) . . ?
C6 N2 Fe1 128.0(2) . . ?
C9 N2 Fe1 124.9(2) . . ?
C14 N3 C11 106.7(3) . . ?
C14 N3 Fe1 128.0(2) . . ?
C11 N3 Fe1 125.2(2) . . ?
C16 N4 C19 106.7(3) . . ?
C16 N4 Fe1 127.8(2) . . ?
C19 N4 Fe1 124.7(2) . . ?
O4 N5 O3 123.5(4) . . ?
O4 N5 C47 119.1(4) . . ?
O3 N5 C47 117.4(4) . . ?
O5 N6 O6 124.0(4) . . ?
O5 N6 C53 119.2(4) . . ?
O6 N6 C53 116.8(4) . . ?
N1 C1 C20 124.7(3) . . ?
N1 C1 C2 108.9(3) . . ?
C20 C1 C2 124.6(3) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N1 C4 C5 124.3(3) . . ?
N1 C4 C3 109.6(3) . . ?
C5 C4 C3 126.1(3) . . ?
C4 C5 C6 124.2(3) . . ?
C4 C5 C21 119.1(3) . . ?
C6 C5 C21 115.9(3) . . ?
N2 C6 C5 125.1(3) . . ?
N2 C6 C7 109.8(3) . . ?
C5 C6 C7 125.1(3) . . ?
C8 C7 C6 106.8(3) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C10 123.0(3) . . ?
N2 C9 C8 108.8(3) . . ?
C10 C9 C8 125.9(3) . . ?
C11 C10 C9 122.4(3) . . ?
C11 C10 C44 117.3(3) . . ?
C9 C10 C44 118.7(3) . . ?
C11 C10 H10 94.1 . . ?
C9 C10 H10 94.1 . . ?
C44 C10 H10 94.1 . . ?
N3 C11 C10 124.8(3) . . ?
N3 C11 C12 109.1(3) . . ?
C10 C11 C12 124.4(3) . . ?
C13 C12 C11 107.4(3) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 107.0(3) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C15 124.9(3) . . ?
N3 C14 C13 109.6(3) . . ?
C15 C14 C13 125.4(3) . . ?
C14 C15 C16 124.3(3) . . ?
C14 C15 C35 116.0(3) . . ?
C16 C15 C35 119.3(3) . . ?
N4 C16 C15 124.5(3) . . ?
N4 C16 C17 109.3(3) . . ?
C15 C16 C17 126.2(3) . . ?
C18 C17 C16 107.4(3) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
C17 C18 C19 107.1(3) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C20 122.8(3) . . ?
N4 C19 C18 108.9(3) . . ?
C20 C19 C18 126.8(3) . . ?
C1 C20 C19 122.1(3) . . ?
C1 C20 C50 116.5(3) . . ?
C19 C20 C50 120.5(3) . . ?
C26 C21 C22 119.9(3) . . ?
C26 C21 C5 123.2(3) . . ?
C22 C21 C5 116.9(3) . . ?
O1 C22 C21 122.1(3) . . ?
O1 C22 C23 118.6(3) . . ?
C21 C22 C23 119.0(3) . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 122.3(4) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 117.4(4) . . ?
C24 C25 C27 121.1(3) . . ?
C26 C25 C27 121.5(4) . . ?
C21 C26 C25 121.5(4) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C30 C27 C28 109.0(4) . . ?
C30 C27 C25 108.7(4) . . ?
C28 C27 C25 110.4(4) . . ?
C30 C27 C29 110.5(5) . . ?
C28 C27 C29 107.7(4) . . ?
C25 C27 C29 110.5(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 105.9(3) . . ?
O1 C31 H31A 110.6 . . ?
C32 C31 H31A 110.6 . . ?
O1 C31 H31B 110.6 . . ?
C32 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C33 115.9(3) . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
C33 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
O2 C33 C32 106.6(3) . . ?
O2 C33 H33A 110.4 . . ?
C32 C33 H33A 110.4 . . ?
O2 C33 H33B 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C39 C34 O2 118.4(3) . . ?
C39 C34 C35 118.8(3) . . ?
O2 C34 C35 122.3(3) . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 C15 123.1(3) . . ?
C34 C35 C15 117.0(3) . . ?
C35 C36 C37 122.2(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 116.3(3) . . ?
C38 C37 C40 122.7(3) . . ?
C36 C37 C40 120.6(3) . . ?
C39 C38 C37 122.1(4) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C34 C39 C38 120.7(3) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C42 C40 C37 107.9(4) . . ?
C42 C40 C41 108.2(4) . . ?
C37 C40 C41 111.8(3) . . ?
C42 C40 C43 110.8(5) . . ?
C37 C40 C43 111.0(3) . . ?
C41 C40 C43 107.1(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 119.5(3) . . ?
C49 C44 C10 120.9(3) . . ?
C45 C44 C10 119.6(3) . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 118.1(4) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 H46 121.0 . . ?
C48 C47 C46 123.1(4) . . ?
C48 C47 N5 118.1(4) . . ?
C46 C47 N5 118.8(4) . . ?
C47 C48 C49 117.5(4) . . ?
C47 C48 H48 121.2 . . ?
C49 C48 H48 121.2 . . ?
C44 C49 C48 120.7(3) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C55 119.5(3) . . ?
C51 C50 C20 121.6(3) . . ?
C55 C50 C20 118.8(3) . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 118.7(4) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 122.5(4) . . ?
C52 C53 N6 118.5(4) . . ?
C54 C53 N6 119.0(4) . . ?
C53 C54 C55 118.4(4) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C54 C55 C50 120.3(4) . . ?
C54 C55 H55 119.9 . . ?
C50 C55 H55 119.9 . . ?
Cl3 C56 Cl4' 51.8(3) . . ?
Cl3 C56 Cl2' 119.7(4) . . ?
Cl4' C56 Cl2' 113.6(4) . . ?
Cl3 C56 Cl2 114.1(3) . . ?
Cl4' C56 Cl2 123.4(4) . . ?
Cl2' C56 Cl2 15.9(3) . . ?
Cl3 C56 Cl4 109.5(3) . . ?
Cl4' C56 Cl4 57.7(3) . . ?
Cl2' C56 Cl4 90.2(3) . . ?
Cl2 C56 Cl4 105.9(2) . . ?
Cl3 C56 Cl3' 55.0(3) . . ?
Cl4' C56 Cl3' 106.8(4) . . ?
Cl2' C56 Cl3' 103.7(3) . . ?
Cl2 C56 Cl3' 88.4(3) . . ?
Cl4 C56 Cl3' 163.0(3) . . ?
Cl3 C56 H56A 109.1 . . ?
Cl4' C56 H56A 127.5 . . ?
Cl2' C56 H56A 117.2 . . ?
Cl2 C56 H56A 109.1 . . ?
Cl4 C56 H56A 109.1 . . ?
Cl3' C56 H56A 73.6 . . ?
Cl3 C56 H56B 129.4 . . ?
Cl4' C56 H56B 110.9 . . ?
Cl2' C56 H56B 110.8 . . ?
Cl2 C56 H56B 113.5 . . ?
Cl4 C56 H56B 72.3 . . ?
Cl3' C56 H56B 110.9 . . ?
H56A C56 H56B 37.5 . . ?
Cl6 C57 Cl5 110.4(3) . . ?
Cl6 C57 Cl7 110.0(3) . . ?
Cl5 C57 Cl7 111.2(3) . . ?
Cl6 C57 H57 108.4 . . ?
Cl5 C57 H57 108.4 . . ?
Cl7 C57 H57 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C4 -8.0(3) . . . . ?
N4 Fe1 N1 C4 141.4(3) . . . . ?
N3 Fe1 N1 C4 65.7(4) . . . . ?
Cl1 Fe1 N1 C4 -113.7(3) . . . . ?
N2 Fe1 N1 C1 174.0(3) . . . . ?
N4 Fe1 N1 C1 -36.6(3) . . . . ?
N3 Fe1 N1 C1 -112.4(3) . . . . ?
Cl1 Fe1 N1 C1 68.2(3) . . . . ?
N4 Fe1 N2 C6 -69.1(4) . . . . ?
N3 Fe1 N2 C6 -144.9(3) . . . . ?
N1 Fe1 N2 C6 5.1(3) . . . . ?
Cl1 Fe1 N2 C6 111.2(3) . . . . ?
N4 Fe1 N2 C9 116.6(3) . . . . ?
N3 Fe1 N2 C9 40.7(3) . . . . ?
N1 Fe1 N2 C9 -169.3(3) . . . . ?
Cl1 Fe1 N2 C9 -63.2(3) . . . . ?
N2 Fe1 N3 C14 142.4(3) . . . . ?
N4 Fe1 N3 C14 -6.9(3) . . . . ?
N1 Fe1 N3 C14 67.6(4) . . . . ?
Cl1 Fe1 N3 C14 -113.0(3) . . . . ?
N2 Fe1 N3 C11 -35.5(3) . . . . ?
N4 Fe1 N3 C11 175.2(3) . . . . ?
N1 Fe1 N3 C11 -110.3(3) . . . . ?
Cl1 Fe1 N3 C11 69.1(3) . . . . ?
N2 Fe1 N4 C16 -73.6(4) . . . . ?
N3 Fe1 N4 C16 0.9(3) . . . . ?
N1 Fe1 N4 C16 -148.9(3) . . . . ?
Cl1 Fe1 N4 C16 106.1(3) . . . . ?
N2 Fe1 N4 C19 117.2(3) . . . . ?
N3 Fe1 N4 C19 -168.2(3) . . . . ?
N1 Fe1 N4 C19 41.9(3) . . . . ?
Cl1 Fe1 N4 C19 -63.1(3) . . . . ?
C4 N1 C1 C20 -160.8(3) . . . . ?
Fe1 N1 C1 C20 17.6(5) . . . . ?
C4 N1 C1 C2 4.5(4) . . . . ?
Fe1 N1 C1 C2 -177.1(2) . . . . ?
N1 C1 C2 C3 -5.8(4) . . . . ?
C20 C1 C2 C3 159.5(3) . . . . ?
C1 C2 C3 C4 4.5(4) . . . . ?
C1 N1 C4 C5 178.6(3) . . . . ?
Fe1 N1 C4 C5 0.3(5) . . . . ?
C1 N1 C4 C3 -1.7(4) . . . . ?
Fe1 N1 C4 C3 180.0(2) . . . . ?
C2 C3 C4 N1 -1.9(4) . . . . ?
C2 C3 C4 C5 177.8(4) . . . . ?
N1 C4 C5 C6 14.3(6) . . . . ?
C3 C4 C5 C6 -165.3(4) . . . . ?
N1 C4 C5 C21 -155.5(3) . . . . ?
C3 C4 C5 C21 25.0(6) . . . . ?
C9 N2 C6 C5 -179.1(3) . . . . ?
Fe1 N2 C6 C5 5.8(5) . . . . ?
C9 N2 C6 C7 3.7(4) . . . . ?
Fe1 N2 C6 C7 -171.5(2) . . . . ?
C4 C5 C6 N2 -17.6(6) . . . . ?
C21 C5 C6 N2 152.5(3) . . . . ?
C4 C5 C6 C7 159.3(4) . . . . ?
C21 C5 C6 C7 -30.6(5) . . . . ?
N2 C6 C7 C8 1.4(4) . . . . ?
C5 C6 C7 C8 -175.9(3) . . . . ?
C6 C7 C8 C9 -5.7(4) . . . . ?
C6 N2 C9 C10 156.9(3) . . . . ?
Fe1 N2 C9 C10 -27.8(4) . . . . ?
C6 N2 C9 C8 -7.2(4) . . . . ?
Fe1 N2 C9 C8 168.2(2) . . . . ?
C7 C8 C9 N2 8.2(4) . . . . ?
C7 C8 C9 C10 -155.3(4) . . . . ?
N2 C9 C10 C11 -7.7(5) . . . . ?
C8 C9 C10 C11 153.6(4) . . . . ?
N2 C9 C10 C44 -173.1(3) . . . . ?
C8 C9 C10 C44 -11.8(5) . . . . ?
C14 N3 C11 C10 -161.0(3) . . . . ?
Fe1 N3 C11 C10 17.3(5) . . . . ?
C14 N3 C11 C12 4.4(4) . . . . ?
Fe1 N3 C11 C12 -177.3(2) . . . . ?
C9 C10 C11 N3 13.1(5) . . . . ?
C44 C10 C11 N3 178.7(3) . . . . ?
C9 C10 C11 C12 -150.1(4) . . . . ?
C44 C10 C11 C12 15.5(5) . . . . ?
N3 C11 C12 C13 -5.1(4) . . . . ?
C10 C11 C12 C13 160.4(3) . . . . ?
C11 C12 C13 C14 3.6(4) . . . . ?
C11 N3 C14 C15 -179.8(3) . . . . ?
Fe1 N3 C14 C15 2.0(5) . . . . ?
C11 N3 C14 C13 -2.2(4) . . . . ?
Fe1 N3 C14 C13 179.6(2) . . . . ?
C12 C13 C14 N3 -1.0(4) . . . . ?
C12 C13 C14 C15 176.7(3) . . . . ?
N3 C14 C15 C16 12.1(5) . . . . ?
C13 C14 C15 C16 -165.2(3) . . . . ?
N3 C14 C15 C35 -160.9(3) . . . . ?
C13 C14 C15 C35 21.7(5) . . . . ?
C19 N4 C16 C15 -178.6(3) . . . . ?
Fe1 N4 C16 C15 10.6(5) . . . . ?
C19 N4 C16 C17 2.6(4) . . . . ?
Fe1 N4 C16 C17 -168.1(2) . . . . ?
C14 C15 C16 N4 -18.7(5) . . . . ?
C35 C15 C16 N4 154.2(3) . . . . ?
C14 C15 C16 C17 159.8(3) . . . . ?
C35 C15 C16 C17 -27.3(5) . . . . ?
N4 C16 C17 C18 2.1(4) . . . . ?
C15 C16 C17 C18 -176.6(3) . . . . ?
C16 C17 C18 C19 -5.7(4) . . . . ?
C16 N4 C19 C20 160.8(3) . . . . ?
Fe1 N4 C19 C20 -28.1(4) . . . . ?
C16 N4 C19 C18 -6.2(4) . . . . ?
Fe1 N4 C19 C18 164.9(2) . . . . ?
C17 C18 C19 N4 7.6(4) . . . . ?
C17 C18 C19 C20 -158.8(3) . . . . ?
N1 C1 C20 C19 13.9(5) . . . . ?
C2 C1 C20 C19 -149.2(3) . . . . ?
N1 C1 C20 C50 -176.7(3) . . . . ?
C2 C1 C20 C50 20.2(5) . . . . ?
N4 C19 C20 C1 -8.5(5) . . . . ?
C18 C19 C20 C1 156.1(3) . . . . ?
N4 C19 C20 C50 -177.5(3) . . . . ?
C18 C19 C20 C50 -13.0(5) . . . . ?
C4 C5 C21 C26 -78.6(5) . . . . ?
C6 C5 C21 C26 110.9(4) . . . . ?
C4 C5 C21 C22 101.5(4) . . . . ?
C6 C5 C21 C22 -69.0(4) . . . . ?
C31 O1 C22 C21 -80.2(4) . . . . ?
C31 O1 C22 C23 105.8(4) . . . . ?
C26 C21 C22 O1 -173.8(4) . . . . ?
C5 C21 C22 O1 6.1(5) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
C5 C21 C22 C23 -179.9(4) . . . . ?
O1 C22 C23 C24 173.9(4) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C23 C24 C25 C26 1.7(6) . . . . ?
C23 C24 C25 C27 -179.8(4) . . . . ?
C22 C21 C26 C25 1.0(6) . . . . ?
C5 C21 C26 C25 -178.9(4) . . . . ?
C24 C25 C26 C21 -1.9(6) . . . . ?
C27 C25 C26 C21 179.6(4) . . . . ?
C24 C25 C27 C30 -79.1(5) . . . . ?
C26 C25 C27 C30 99.4(5) . . . . ?
C24 C25 C27 C28 40.5(6) . . . . ?
C26 C25 C27 C28 -141.1(4) . . . . ?
C24 C25 C27 C29 159.5(5) . . . . ?
C26 C25 C27 C29 -22.0(6) . . . . ?
C22 O1 C31 C32 170.7(3) . . . . ?
O1 C31 C32 C33 -178.4(3) . . . . ?
C34 O2 C33 C32 -163.2(3) . . . . ?
C31 C32 C33 O2 -176.7(3) . . . . ?
C33 O2 C34 C39 -114.6(4) . . . . ?
C33 O2 C34 C35 74.2(5) . . . . ?
C39 C34 C35 C36 -3.7(6) . . . . ?
O2 C34 C35 C36 167.5(3) . . . . ?
C39 C34 C35 C15 -179.3(3) . . . . ?
O2 C34 C35 C15 -8.1(5) . . . . ?
C14 C15 C35 C36 -103.8(4) . . . . ?
C16 C15 C35 C36 82.7(4) . . . . ?
C14 C15 C35 C34 71.6(4) . . . . ?
C16 C15 C35 C34 -101.8(4) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C15 C35 C36 C37 174.9(3) . . . . ?
C35 C36 C37 C38 3.6(6) . . . . ?
C35 C36 C37 C40 -169.4(4) . . . . ?
C36 C37 C38 C39 -2.8(6) . . . . ?
C40 C37 C38 C39 170.1(4) . . . . ?
O2 C34 C39 C38 -167.0(4) . . . . ?
C35 C34 C39 C38 4.6(6) . . . . ?
C37 C38 C39 C34 -1.3(7) . . . . ?
C38 C37 C40 C42 -95.2(5) . . . . ?
C36 C37 C40 C42 77.4(5) . . . . ?
C38 C37 C40 C41 23.6(6) . . . . ?
C36 C37 C40 C41 -163.8(4) . . . . ?
C38 C37 C40 C43 143.1(5) . . . . ?
C36 C37 C40 C43 -44.3(6) . . . . ?
C11 C10 C44 C49 72.9(4) . . . . ?
C9 C10 C44 C49 -120.9(4) . . . . ?
C11 C10 C44 C45 -104.5(4) . . . . ?
C9 C10 C44 C45 61.6(5) . . . . ?
C49 C44 C45 C46 2.1(6) . . . . ?
C10 C44 C45 C46 179.5(3) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
C45 C46 C47 C48 -1.6(6) . . . . ?
C45 C46 C47 N5 176.7(3) . . . . ?
O4 N5 C47 C48 -8.3(5) . . . . ?
O3 N5 C47 C48 172.0(4) . . . . ?
O4 N5 C47 C46 173.2(4) . . . . ?
O3 N5 C47 C46 -6.4(5) . . . . ?
C46 C47 C48 C49 1.2(6) . . . . ?
N5 C47 C48 C49 -177.1(3) . . . . ?
C45 C44 C49 C48 -2.5(6) . . . . ?
C10 C44 C49 C48 -179.9(3) . . . . ?
C47 C48 C49 C44 0.8(6) . . . . ?
C1 C20 C50 C51 -120.4(4) . . . . ?
C19 C20 C50 C51 49.2(5) . . . . ?
C1 C20 C50 C55 56.4(4) . . . . ?
C19 C20 C50 C55 -134.0(4) . . . . ?
C55 C50 C51 C52 3.2(5) . . . . ?
C20 C50 C51 C52 179.9(3) . . . . ?
C50 C51 C52 C53 -2.5(5) . . . . ?
C51 C52 C53 C54 -0.6(6) . . . . ?
C51 C52 C53 N6 -178.9(3) . . . . ?
O5 N6 C53 C52 -11.8(5) . . . . ?
O6 N6 C53 C52 167.8(4) . . . . ?
O5 N6 C53 C54 169.8(4) . . . . ?
O6 N6 C53 C54 -10.6(5) . . . . ?
C52 C53 C54 C55 2.9(6) . . . . ?
N6 C53 C54 C55 -178.8(3) . . . . ?
C53 C54 C55 C50 -2.1(6) . . . . ?
C51 C50 C55 C54 -0.8(5) . . . . ?
C20 C50 C55 C54 -177.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_L4TtPPFe
_database_code_depnum_ccdc_archive 'CCDC 930164'
_audit_update_record             
;
2013-03-20 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
#TrackingRef '18686_web_deposit_cif_file_1_ZaichunZhou_1363770338.L4TtPPFe.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H48 Cl Fe N6 O6'
_chemical_formula_sum            'C56 H48 Cl Fe N6 O6'
_chemical_formula_weight         992.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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                   14.5270(13)
_cell_length_b                   30.638(3)
_cell_length_c                   12.3382(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.260(6)
_cell_angle_gamma                90.00
_cell_volume                     5447.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6122
_cell_measurement_theta_min      27.60
_cell_measurement_theta_max      72.30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_absorpt_coefficient_mu    3.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5236
_exptl_absorpt_correction_T_max  0.6057
_exptl_absorpt_process_details   Crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn944 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.11
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            42910
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         72.63
_reflns_number_total             10554
_reflns_number_gt                8409
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

_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)+(0.1468P)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     SHELXL
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10554
_refine_ls_number_parameters     675
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2285
_refine_ls_wR_factor_gt          0.2143
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.76593(3) 0.008609(14) 0.64020(4) 0.03235(18) Uani 1 1 d . . .
Cl1 Cl 0.73104(5) 0.00680(2) 0.45977(6) 0.0400(2) Uani 1 1 d . . .
O1 O 0.9023(2) -0.05271(8) 0.9419(3) 0.0675(8) Uani 1 1 d D . .
O2 O 0.6701(2) 0.08287(8) 0.9815(2) 0.0583(7) Uani 1 1 d D . .
O3 O 0.1715(2) -0.13726(10) 0.6760(4) 0.0876(12) Uani 1 1 d . . .
O4 O 0.2079(2) -0.16454(12) 0.5245(3) 0.0835(11) Uani 1 1 d . . .
O5 O 1.3704(2) 0.14577(12) 0.5852(4) 0.0845(11) Uani 1 1 d . . .
O6 O 1.2823(3) 0.18937(12) 0.4798(4) 0.0933(12) Uani 1 1 d . . .
N1 N 0.90207(18) -0.00786(7) 0.6715(2) 0.0354(6) Uani 1 1 d . . .
N2 N 0.73377(17) -0.05333(8) 0.6840(2) 0.0369(5) Uani 1 1 d . . .
N3 N 0.64320(17) 0.02491(7) 0.6938(2) 0.0349(5) Uani 1 1 d . . .
N4 N 0.81212(17) 0.07083(8) 0.6799(2) 0.0359(5) Uani 1 1 d . . .
N5 N 0.2242(2) -0.14090(10) 0.6042(3) 0.0604(9) Uani 1 1 d . . .
N6 N 1.2945(3) 0.15784(12) 0.5427(4) 0.0713(11) Uani 1 1 d . . .
C1 C 0.9752(2) 0.01717(11) 0.6430(3) 0.0383(7) Uani 1 1 d . . .
C2 C 1.0567(3) -0.00963(10) 0.6458(3) 0.0463(8) Uani 1 1 d . . .
H2 H 1.1138 -0.0018 0.6212 0.056 Uiso 1 1 calc R . .
C3 C 1.0357(2) -0.04857(11) 0.6908(3) 0.0454(8) Uani 1 1 d . . .
H3 H 1.0776 -0.0720 0.7092 0.054 Uiso 1 1 calc R . .
C4 C 0.9396(2) -0.04768(10) 0.7051(3) 0.0404(7) Uani 1 1 d . . .
C5 C 0.8899(2) -0.08185(10) 0.7449(3) 0.0431(7) Uani 1 1 d . A .
C6 C 0.7934(2) -0.08574(9) 0.7256(3) 0.0396(7) Uani 1 1 d . . .
C7 C 0.7410(2) -0.12463(10) 0.7421(3) 0.0480(8) Uani 1 1 d . . .
H7 H 0.7652 -0.1514 0.7723 0.058 Uiso 1 1 calc R . .
C8 C 0.6514(2) -0.11588(10) 0.7069(3) 0.0464(8) Uani 1 1 d . . .
H8 H 0.6012 -0.1359 0.7037 0.056 Uiso 1 1 calc R . .
C9 C 0.6455(2) -0.07035(9) 0.6748(3) 0.0387(7) Uani 1 1 d . . .
C10 C 0.5642(2) -0.04574(9) 0.6614(2) 0.0351(6) Uani 1 1 d . . .
C11 C 0.5632(2) -0.00004(10) 0.6769(3) 0.0348(6) Uani 1 1 d . . .
C12 C 0.4854(2) 0.02559(10) 0.6962(3) 0.0420(7) Uani 1 1 d . . .
H12 H 0.4221 0.0170 0.6845 0.050 Uiso 1 1 calc R . .
C13 C 0.5191(2) 0.06502(10) 0.7348(3) 0.0422(7) Uani 1 1 d . . .
H13 H 0.4840 0.0883 0.7596 0.051 Uiso 1 1 calc R . .
C14 C 0.6171(2) 0.06461(9) 0.7309(3) 0.0360(6) Uani 1 1 d . . .
C15 C 0.6770(2) 0.10009(9) 0.7576(3) 0.0365(6) Uani 1 1 d . A .
C16 C 0.7666(2) 0.10361(9) 0.7284(2) 0.0354(6) Uani 1 1 d . . .
C17 C 0.8235(2) 0.14166(10) 0.7400(3) 0.0406(7) Uani 1 1 d . . .
H17 H 0.8089 0.1685 0.7723 0.049 Uiso 1 1 calc R . .
C18 C 0.9026(2) 0.13226(10) 0.6960(3) 0.0404(7) Uani 1 1 d . . .
H18 H 0.9523 0.1518 0.6889 0.049 Uiso 1 1 calc R . .
C19 C 0.8972(2) 0.08749(9) 0.6624(2) 0.0349(6) Uani 1 1 d . . .
C20 C 0.9722(2) 0.06289(10) 0.6344(3) 0.0391(7) Uani 1 1 d . . .
C21 C 0.9417(3) -0.09339(11) 0.9369(3) 0.0518(9) Uani 1 1 d . A .
C22 C 0.9401(2) -0.11049(10) 0.8309(3) 0.0431(7) Uani 1 1 d . . .
C23 C 0.9803(2) -0.15075(10) 0.8158(3) 0.0426(7) Uani 1 1 d . A .
H23 H 0.9793 -0.1618 0.7437 0.051 Uiso 1 1 calc R . .
C24 C 1.0226(2) -0.17574(10) 0.9043(3) 0.0453(8) Uani 1 1 d . . .
C25 C 1.0230(3) -0.15735(11) 1.0080(3) 0.0566(10) Uani 1 1 d . A .
H25 H 1.0518 -0.1729 1.0697 0.068 Uiso 1 1 calc R . .
C26 C 0.9823(3) -0.11669(12) 1.0243(4) 0.0606(10) Uani 1 1 d . . .
H26 H 0.9830 -0.1054 1.0962 0.073 Uiso 1 1 calc R A .
C27 C 1.0678(3) -0.22021(11) 0.8912(3) 0.0509(9) Uani 1 1 d . A .
C28 C 1.0188(4) -0.25483(13) 0.9542(4) 0.0691(12) Uani 1 1 d . . .
H28A H 1.0222 -0.2462 1.0311 0.104 Uiso 1 1 calc R A .
H28B H 1.0494 -0.2831 0.9489 0.104 Uiso 1 1 calc R . .
H28C H 0.9536 -0.2571 0.9225 0.104 Uiso 1 1 calc R . .
C29 C 1.0625(3) -0.23404(11) 0.7718(3) 0.0565(9) Uani 1 1 d . . .
H29A H 0.9973 -0.2369 0.7405 0.085 Uiso 1 1 calc R A .
H29B H 1.0939 -0.2622 0.7671 0.085 Uiso 1 1 calc R . .
H29C H 1.0927 -0.2120 0.7309 0.085 Uiso 1 1 calc R . .
C30 C 1.1710(4) -0.21758(16) 0.9386(5) 0.0855(17) Uani 1 1 d . . .
H30A H 1.2034 -0.1977 0.8940 0.128 Uiso 1 1 calc R A .
H30B H 1.1989 -0.2467 0.9381 0.128 Uiso 1 1 calc R . .
H30C H 1.1763 -0.2067 1.0138 0.128 Uiso 1 1 calc R . .
C31 C 0.8711(14) -0.0296(4) 1.0259(10) 0.078(6) Uani 0.320(11) 1 d PDU A 1
H31A H 0.9237 -0.0216 1.0814 0.094 Uiso 0.320(11) 1 calc PR A 1
H31B H 0.8265 -0.0473 1.0616 0.094 Uiso 0.320(11) 1 calc PR A 1
C32 C 0.8230(11) 0.0120(3) 0.9746(9) 0.063(4) Uani 0.320(11) 1 d PDU A 1
H32A H 0.8609 0.0250 0.9216 0.075 Uiso 0.320(11) 1 calc PR A 1
H32B H 0.7613 0.0046 0.9354 0.075 Uiso 0.320(11) 1 calc PR A 1
C33 C 0.8123(8) 0.0447(3) 1.0662(8) 0.054(3) Uani 0.320(11) 1 d PDU A 1
H33A H 0.7737 0.0316 1.1182 0.065 Uiso 0.320(11) 1 calc PR A 1
H33B H 0.8741 0.0512 1.1065 0.065 Uiso 0.320(11) 1 calc PR A 1
C34 C 0.7675(8) 0.0869(4) 1.0208(19) 0.082(7) Uani 0.320(11) 1 d PDU A 1
H34A H 0.7753 0.1094 1.0788 0.099 Uiso 0.320(11) 1 calc PR A 1
H34B H 0.8005 0.0972 0.9602 0.099 Uiso 0.320(11) 1 calc PR A 1
C31' C 0.9062(7) -0.0320(2) 1.0456(7) 0.084(3) Uani 0.680(11) 1 d PDU A 2
H31C H 0.9692 -0.0355 1.0858 0.101 Uiso 0.680(11) 1 calc PR A 2
H31D H 0.8616 -0.0462 1.0887 0.101 Uiso 0.680(11) 1 calc PR A 2
C32' C 0.8835(5) 0.0159(2) 1.0330(7) 0.084(3) Uani 0.680(11) 1 d PDU A 2
H32C H 0.9137 0.0278 0.9716 0.100 Uiso 0.680(11) 1 calc PR A 2
H32D H 0.9100 0.0314 1.1003 0.100 Uiso 0.680(11) 1 calc PR A 2
C33' C 0.7801(5) 0.0254(2) 1.0120(7) 0.074(2) Uani 0.680(11) 1 d PDU A 2
H33C H 0.7488 0.0141 1.0732 0.089 Uiso 0.680(11) 1 calc PR A 2
H33D H 0.7526 0.0108 0.9439 0.089 Uiso 0.680(11) 1 calc PR A 2
C34' C 0.7663(5) 0.0751(3) 1.0015(8) 0.066(2) Uani 0.680(11) 1 d PDU A 2
H34C H 0.7931 0.0898 1.0697 0.079 Uiso 0.680(11) 1 calc PR A 2
H34D H 0.7974 0.0864 0.9404 0.079 Uiso 0.680(11) 1 calc PR A 2
C35 C 0.6405(2) 0.12355(10) 0.9403(3) 0.0425(7) Uani 1 1 d . A .
C36 C 0.6437(2) 0.13407(9) 0.8302(3) 0.0364(6) Uani 1 1 d . . .
C37 C 0.6138(2) 0.17493(10) 0.7931(3) 0.0420(7) Uani 1 1 d . A .
H37 H 0.6157 0.1821 0.7184 0.050 Uiso 1 1 calc R . .
C38 C 0.5809(2) 0.20620(10) 0.8617(3) 0.0463(8) Uani 1 1 d . . .
C39 C 0.5773(3) 0.19436(11) 0.9697(3) 0.0497(8) Uani 1 1 d . A .
H39 H 0.5542 0.2147 1.0177 0.060 Uiso 1 1 calc R . .
C40 C 0.6067(3) 0.15361(11) 1.0095(3) 0.0498(8) Uani 1 1 d . . .
H40 H 0.6036 0.1464 1.0838 0.060 Uiso 1 1 calc R A .
C41 C 0.5535(3) 0.25177(11) 0.8174(4) 0.0607(11) Uani 1 1 d . A .
C42 C 0.5239(4) 0.28111(14) 0.9069(4) 0.0784(14) Uani 1 1 d . . .
H42A H 0.5747 0.2833 0.9670 0.118 Uiso 1 1 calc R A .
H42B H 0.4692 0.2686 0.9342 0.118 Uiso 1 1 calc R . .
H42C H 0.5088 0.3102 0.8769 0.118 Uiso 1 1 calc R . .
C43 C 0.6389(4) 0.27216(13) 0.7742(4) 0.0756(14) Uani 1 1 d . . .
H43A H 0.6916 0.2719 0.8321 0.113 Uiso 1 1 calc R A .
H43B H 0.6248 0.3023 0.7514 0.113 Uiso 1 1 calc R . .
H43C H 0.6544 0.2552 0.7116 0.113 Uiso 1 1 calc R . .
C44 C 0.4737(4) 0.24788(15) 0.7245(5) 0.0885(19) Uani 1 1 d . . .
H44A H 0.4583 0.2769 0.6939 0.133 Uiso 1 1 calc R A .
H44B H 0.4193 0.2355 0.7527 0.133 Uiso 1 1 calc R . .
H44C H 0.4924 0.2288 0.6674 0.133 Uiso 1 1 calc R . .
C45 C 0.4751(2) -0.06957(9) 0.6480(2) 0.0348(6) Uani 1 1 d . . .
C46 C 0.4179(2) -0.07061(10) 0.7303(3) 0.0407(7) Uani 1 1 d . . .
H46 H 0.4356 -0.0552 0.7965 0.049 Uiso 1 1 calc R . .
C47 C 0.3351(2) -0.09383(11) 0.7170(3) 0.0466(8) Uani 1 1 d . . .
H47 H 0.2961 -0.0944 0.7733 0.056 Uiso 1 1 calc R . .
C48 C 0.3106(2) -0.11613(10) 0.6199(3) 0.0439(7) Uani 1 1 d . . .
C49 C 0.3661(2) -0.11631(10) 0.5367(3) 0.0430(7) Uani 1 1 d . . .
H49 H 0.3481 -0.1319 0.4709 0.052 Uiso 1 1 calc R . .
C50 C 0.4488(2) -0.09305(9) 0.5516(3) 0.0375(6) Uani 1 1 d . . .
H50 H 0.4882 -0.0931 0.4957 0.045 Uiso 1 1 calc R . .
C51 C 1.0563(2) 0.08710(11) 0.6103(3) 0.0437(7) Uani 1 1 d . . .
C52 C 1.0498(3) 0.11864(12) 0.5279(3) 0.0486(8) Uani 1 1 d . . .
H52 H 0.9914 0.1241 0.4861 0.058 Uiso 1 1 calc R . .
C53 C 1.1272(3) 0.14230(12) 0.5057(3) 0.0550(9) Uani 1 1 d . . .
H53 H 1.1221 0.1640 0.4503 0.066 Uiso 1 1 calc R . .
C54 C 1.2109(3) 0.13343(12) 0.5659(4) 0.0573(10) Uani 1 1 d . . .
C55 C 1.2211(3) 0.10286(13) 0.6486(4) 0.0581(10) Uani 1 1 d . . .
H55 H 1.2800 0.0976 0.6895 0.070 Uiso 1 1 calc R . .
C56 C 1.1437(2) 0.08015(12) 0.6702(3) 0.0528(9) Uani 1 1 d . . .
H56 H 1.1496 0.0592 0.7273 0.063 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.030(3) . ?
Fe1 N3 2.041(3) . ?
Fe1 N2 2.044(2) . ?
Fe1 N4 2.060(2) . ?
Fe1 Cl1 2.2204(9) . ?
O1 C21 1.376(4) . ?
O1 C31 1.379(9) . ?
O1 C31' 1.423(7) . ?
O2 C35 1.394(4) . ?
O2 C34' 1.408(7) . ?
O2 C34 1.441(10) . ?
O3 N5 1.247(5) . ?
O4 N5 1.220(5) . ?
O5 N6 1.217(5) . ?
O6 N6 1.238(6) . ?
N1 C4 1.378(4) . ?
N1 C1 1.390(4) . ?
N2 C6 1.373(4) . ?
N2 C9 1.375(4) . ?
N3 C14 1.370(4) . ?
N3 C11 1.384(4) . ?
N4 C19 1.380(4) . ?
N4 C16 1.380(4) . ?
N5 C48 1.458(4) . ?
N6 C54 1.485(5) . ?
C1 C20 1.405(4) . ?
C1 C2 1.437(5) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.430(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(5) . ?
C5 C6 1.398(5) . ?
C5 C22 1.494(4) . ?
C6 C7 1.442(4) . ?
C7 C8 1.345(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.450(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(4) . ?
C10 C11 1.413(4) . ?
C10 C45 1.477(4) . ?
C11 C12 1.421(5) . ?
C12 C13 1.367(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.431(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(4) . ?
C15 C16 1.397(5) . ?
C15 C36 1.493(4) . ?
C16 C17 1.426(4) . ?
C17 C18 1.363(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.432(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(5) . ?
C20 C51 1.491(4) . ?
C21 C26 1.363(5) . ?
C21 C22 1.406(5) . ?
C22 C23 1.388(4) . ?
C23 C24 1.410(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(5) . ?
C24 C27 1.530(5) . ?
C25 C26 1.404(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.526(6) . ?
C27 C30 1.540(6) . ?
C27 C28 1.541(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.551(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.532(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C31' C32' 1.509(7) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' C33' 1.521(8) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' C34' 1.539(8) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35 C40 1.387(5) . ?
C35 C36 1.403(5) . ?
C36 C37 1.384(4) . ?
C37 C38 1.402(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(5) . ?
C38 C41 1.533(5) . ?
C39 C40 1.389(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.527(7) . ?
C41 C44 1.528(5) . ?
C41 C43 1.542(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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 C46 1.392(5) . ?
C45 C50 1.401(4) . ?
C46 C47 1.388(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(5) . ?
C49 C50 1.389(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.398(5) . ?
C51 C56 1.401(5) . ?
C52 C53 1.395(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.369(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(6) . ?
C55 C56 1.378(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 150.37(11) . . ?
N1 Fe1 N2 88.20(10) . . ?
N3 Fe1 N2 84.45(10) . . ?
N1 Fe1 N4 84.52(10) . . ?
N3 Fe1 N4 88.17(10) . . ?
N2 Fe1 N4 151.05(10) . . ?
N1 Fe1 Cl1 106.13(8) . . ?
N3 Fe1 Cl1 103.47(7) . . ?
N2 Fe1 Cl1 102.20(8) . . ?
N4 Fe1 Cl1 106.74(7) . . ?
C21 O1 C31 132.6(6) . . ?
C21 O1 C31' 118.3(4) . . ?
C31 O1 C31' 22.2(8) . . ?
C35 O2 C34' 118.0(4) . . ?
C35 O2 C34 106.9(6) . . ?
C34' O2 C34 17.5(7) . . ?
C4 N1 C1 106.2(3) . . ?
C4 N1 Fe1 128.0(2) . . ?
C1 N1 Fe1 124.9(2) . . ?
C6 N2 C9 107.1(2) . . ?
C6 N2 Fe1 128.0(2) . . ?
C9 N2 Fe1 124.89(19) . . ?
C14 N3 C11 106.2(3) . . ?
C14 N3 Fe1 128.0(2) . . ?
C11 N3 Fe1 124.5(2) . . ?
C19 N4 C16 106.7(2) . . ?
C19 N4 Fe1 125.2(2) . . ?
C16 N4 Fe1 128.1(2) . . ?
O4 N5 O3 123.5(4) . . ?
O4 N5 C48 119.5(4) . . ?
O3 N5 C48 117.1(4) . . ?
O5 N6 O6 123.9(4) . . ?
O5 N6 C54 118.8(4) . . ?
O6 N6 C54 117.3(4) . . ?
N1 C1 C20 123.5(3) . . ?
N1 C1 C2 109.4(3) . . ?
C20 C1 C2 126.0(3) . . ?
C3 C2 C1 106.5(3) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 124.5(3) . . ?
N1 C4 C3 109.6(3) . . ?
C5 C4 C3 125.9(3) . . ?
C4 C5 C6 123.8(3) . . ?
C4 C5 C22 117.6(3) . . ?
C6 C5 C22 117.4(3) . . ?
N2 C6 C5 125.0(3) . . ?
N2 C6 C7 109.3(3) . . ?
C5 C6 C7 125.6(3) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.5(3) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N2 C9 C10 124.9(3) . . ?
N2 C9 C8 108.7(3) . . ?
C10 C9 C8 124.9(3) . . ?
C9 C10 C11 122.9(3) . . ?
C9 C10 C45 117.6(3) . . ?
C11 C10 C45 118.8(3) . . ?
N3 C11 C10 123.0(3) . . ?
N3 C11 C12 109.9(3) . . ?
C10 C11 C12 126.3(3) . . ?
C13 C12 C11 106.8(3) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 C14 107.1(3) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 125.2(3) . . ?
N3 C14 C13 109.7(3) . . ?
C15 C14 C13 125.1(3) . . ?
C16 C15 C14 124.6(3) . . ?
C16 C15 C36 118.9(3) . . ?
C14 C15 C36 116.2(3) . . ?
N4 C16 C15 124.7(3) . . ?
N4 C16 C17 109.6(3) . . ?
C15 C16 C17 125.7(3) . . ?
C18 C17 C16 107.1(3) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 107.4(3) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
N4 C19 C20 125.4(3) . . ?
N4 C19 C18 109.0(3) . . ?
C20 C19 C18 124.7(3) . . ?
C19 C20 C1 122.3(3) . . ?
C19 C20 C51 117.6(3) . . ?
C1 C20 C51 119.6(3) . . ?
C26 C21 O1 125.4(4) . . ?
C26 C21 C22 119.7(3) . . ?
O1 C21 C22 114.9(3) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 C5 127.0(3) . . ?
C21 C22 C5 113.0(3) . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 116.2(3) . . ?
C25 C24 C27 120.3(3) . . ?
C23 C24 C27 123.5(3) . . ?
C24 C25 C26 122.4(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C25 119.9(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C29 C27 C24 112.3(3) . . ?
C29 C27 C30 108.1(4) . . ?
C24 C27 C30 108.9(3) . . ?
C29 C27 C28 109.0(3) . . ?
C24 C27 C28 109.1(3) . . ?
C30 C27 C28 109.5(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 106.8(8) . . ?
O1 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
O1 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C33 C32 C31 108.6(7) . . ?
C33 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 C32 111.2(9) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O2 C34 C33 114.0(9) . . ?
O2 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
O2 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
O1 C31' C32' 111.0(6) . . ?
O1 C31' H31C 109.4 . . ?
C32' C31' H31C 109.4 . . ?
O1 C31' H31D 109.4 . . ?
C32' C31' H31D 109.4 . . ?
H31C C31' H31D 108.0 . . ?
C31' C32' C33' 113.7(6) . . ?
C31' C32' H32C 108.8 . . ?
C33' C32' H32C 108.8 . . ?
C31' C32' H32D 108.8 . . ?
C33' C32' H32D 108.8 . . ?
H32C C32' H32D 107.7 . . ?
C32' C33' C34' 108.5(6) . . ?
C32' C33' H33C 110.0 . . ?
C34' C33' H33C 110.0 . . ?
C32' C33' H33D 110.0 . . ?
C34' C33' H33D 110.0 . . ?
H33C C33' H33D 108.4 . . ?
O2 C34' C33' 107.4(6) . . ?
O2 C34' H34C 110.2 . . ?
C33' C34' H34C 110.2 . . ?
O2 C34' H34D 110.2 . . ?
C33' C34' H34D 110.2 . . ?
H34C C34' H34D 108.5 . . ?
C40 C35 O2 119.1(3) . . ?
C40 C35 C36 120.1(3) . . ?
O2 C35 C36 120.8(3) . . ?
C37 C36 C35 118.7(3) . . ?
C37 C36 C15 123.0(3) . . ?
C35 C36 C15 118.3(3) . . ?
C36 C37 C38 122.3(3) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C39 C38 C37 117.3(3) . . ?
C39 C38 C41 122.7(3) . . ?
C37 C38 C41 120.0(3) . . ?
C40 C39 C38 121.8(3) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C35 C40 C39 119.8(3) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C44 109.4(4) . . ?
C42 C41 C38 111.3(4) . . ?
C44 C41 C38 109.5(3) . . ?
C42 C41 C43 108.9(4) . . ?
C44 C41 C43 109.8(4) . . ?
C38 C41 C43 108.0(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 118.9(3) . . ?
C46 C45 C10 121.7(3) . . ?
C50 C45 C10 119.3(3) . . ?
C47 C46 C45 120.9(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C46 118.6(3) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C49 C48 C47 122.2(3) . . ?
C49 C48 N5 118.2(3) . . ?
C47 C48 N5 119.6(4) . . ?
C48 C49 C50 118.4(3) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C49 C50 C45 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
C52 C51 C56 117.6(3) . . ?
C52 C51 C20 120.4(3) . . ?
C56 C51 C20 122.0(3) . . ?
C53 C52 C51 121.3(3) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C52 118.3(4) . . ?
C54 C53 H53 120.9 . . ?
C52 C53 H53 120.9 . . ?
C53 C54 C55 122.8(3) . . ?
C53 C54 N6 119.1(4) . . ?
C55 C54 N6 118.1(4) . . ?
C56 C55 C54 118.2(4) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
C55 C56 C51 121.9(4) . . ?
C55 C56 H56 119.0 . . ?
C51 C56 H56 119.0 . . ?

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
N3 Fe1 N1 C4 77.0(3) . . . . ?
N2 Fe1 N1 C4 1.5(3) . . . . ?
N4 Fe1 N1 C4 153.5(3) . . . . ?
Cl1 Fe1 N1 C4 -100.6(3) . . . . ?
N3 Fe1 N1 C1 -115.8(3) . . . . ?
N2 Fe1 N1 C1 168.7(3) . . . . ?
N4 Fe1 N1 C1 -39.3(3) . . . . ?
Cl1 Fe1 N1 C1 66.6(3) . . . . ?
N1 Fe1 N2 C6 5.2(3) . . . . ?
N3 Fe1 N2 C6 -146.1(3) . . . . ?
N4 Fe1 N2 C6 -70.1(4) . . . . ?
Cl1 Fe1 N2 C6 111.3(3) . . . . ?
N1 Fe1 N2 C9 -173.7(3) . . . . ?
N3 Fe1 N2 C9 35.0(3) . . . . ?
N4 Fe1 N2 C9 111.0(3) . . . . ?
Cl1 Fe1 N2 C9 -67.6(3) . . . . ?
N1 Fe1 N3 C14 79.0(3) . . . . ?
N2 Fe1 N3 C14 155.5(3) . . . . ?
N4 Fe1 N3 C14 3.5(2) . . . . ?
Cl1 Fe1 N3 C14 -103.3(2) . . . . ?
N1 Fe1 N3 C11 -115.8(3) . . . . ?
N2 Fe1 N3 C11 -39.4(2) . . . . ?
N4 Fe1 N3 C11 168.6(2) . . . . ?
Cl1 Fe1 N3 C11 61.8(2) . . . . ?
N1 Fe1 N4 C19 31.4(2) . . . . ?
N3 Fe1 N4 C19 -177.3(2) . . . . ?
N2 Fe1 N4 C19 107.6(3) . . . . ?
Cl1 Fe1 N4 C19 -73.8(2) . . . . ?
N1 Fe1 N4 C16 -148.3(2) . . . . ?
N3 Fe1 N4 C16 2.9(2) . . . . ?
N2 Fe1 N4 C16 -72.1(3) . . . . ?
Cl1 Fe1 N4 C16 106.5(2) . . . . ?
C4 N1 C1 C20 -161.3(3) . . . . ?
Fe1 N1 C1 C20 29.2(4) . . . . ?
C4 N1 C1 C2 7.5(4) . . . . ?
Fe1 N1 C1 C2 -162.0(2) . . . . ?
N1 C1 C2 C3 -8.5(4) . . . . ?
C20 C1 C2 C3 159.9(3) . . . . ?
C1 C2 C3 C4 5.9(4) . . . . ?
C1 N1 C4 C5 177.3(3) . . . . ?
Fe1 N1 C4 C5 -13.6(5) . . . . ?
C1 N1 C4 C3 -3.8(4) . . . . ?
Fe1 N1 C4 C3 165.3(2) . . . . ?
C2 C3 C4 N1 -1.5(4) . . . . ?
C2 C3 C4 C5 177.4(3) . . . . ?
N1 C4 C5 C6 20.4(6) . . . . ?
C3 C4 C5 C6 -158.4(4) . . . . ?
N1 C4 C5 C22 -146.6(3) . . . . ?
C3 C4 C5 C22 34.6(5) . . . . ?
C9 N2 C6 C5 178.5(3) . . . . ?
Fe1 N2 C6 C5 -0.5(5) . . . . ?
C9 N2 C6 C7 0.6(4) . . . . ?
Fe1 N2 C6 C7 -178.5(2) . . . . ?
C4 C5 C6 N2 -13.0(6) . . . . ?
C22 C5 C6 N2 154.0(3) . . . . ?
C4 C5 C6 C7 164.6(4) . . . . ?
C22 C5 C6 C7 -28.4(5) . . . . ?
N2 C6 C7 C8 2.2(4) . . . . ?
C5 C6 C7 C8 -175.7(4) . . . . ?
C6 C7 C8 C9 -3.9(4) . . . . ?
C6 N2 C9 C10 163.6(3) . . . . ?
Fe1 N2 C9 C10 -17.3(5) . . . . ?
C6 N2 C9 C8 -2.9(4) . . . . ?
Fe1 N2 C9 C8 176.1(2) . . . . ?
C7 C8 C9 N2 4.4(4) . . . . ?
C7 C8 C9 C10 -162.2(3) . . . . ?
N2 C9 C10 C11 -12.6(5) . . . . ?
C8 C9 C10 C11 151.8(3) . . . . ?
N2 C9 C10 C45 177.4(3) . . . . ?
C8 C9 C10 C45 -18.2(5) . . . . ?
C14 N3 C11 C10 -165.8(3) . . . . ?
Fe1 N3 C11 C10 26.3(4) . . . . ?
C14 N3 C11 C12 4.3(3) . . . . ?
Fe1 N3 C11 C12 -163.6(2) . . . . ?
C9 C10 C11 N3 7.9(5) . . . . ?
C45 C10 C11 N3 177.8(3) . . . . ?
C9 C10 C11 C12 -160.6(3) . . . . ?
C45 C10 C11 C12 9.4(5) . . . . ?
N3 C11 C12 C13 -5.5(4) . . . . ?
C10 C11 C12 C13 164.2(3) . . . . ?
C11 C12 C13 C14 4.4(4) . . . . ?
C11 N3 C14 C15 -179.5(3) . . . . ?
Fe1 N3 C14 C15 -12.2(4) . . . . ?
C11 N3 C14 C13 -1.5(3) . . . . ?
Fe1 N3 C14 C13 165.8(2) . . . . ?
C12 C13 C14 N3 -2.0(4) . . . . ?
C12 C13 C14 C15 176.0(3) . . . . ?
N3 C14 C15 C16 14.6(5) . . . . ?
C13 C14 C15 C16 -163.1(3) . . . . ?
N3 C14 C15 C36 -160.1(3) . . . . ?
C13 C14 C15 C36 22.2(5) . . . . ?
C19 N4 C16 C15 178.8(3) . . . . ?
Fe1 N4 C16 C15 -1.5(4) . . . . ?
C19 N4 C16 C17 0.9(3) . . . . ?
Fe1 N4 C16 C17 -179.4(2) . . . . ?
C14 C15 C16 N4 -7.4(5) . . . . ?
C36 C15 C16 N4 167.1(3) . . . . ?
C14 C15 C16 C17 170.1(3) . . . . ?
C36 C15 C16 C17 -15.3(5) . . . . ?
N4 C16 C17 C18 1.5(3) . . . . ?
C15 C16 C17 C18 -176.4(3) . . . . ?
C16 C17 C18 C19 -3.2(4) . . . . ?
C16 N4 C19 C20 167.0(3) . . . . ?
Fe1 N4 C19 C20 -12.8(4) . . . . ?
C16 N4 C19 C18 -2.8(3) . . . . ?
Fe1 N4 C19 C18 177.4(2) . . . . ?
C17 C18 C19 N4 3.8(3) . . . . ?
C17 C18 C19 C20 -166.1(3) . . . . ?
N4 C19 C20 C1 -13.5(5) . . . . ?
C18 C19 C20 C1 154.8(3) . . . . ?
N4 C19 C20 C51 175.4(3) . . . . ?
C18 C19 C20 C51 -16.3(5) . . . . ?
N1 C1 C20 C19 5.1(5) . . . . ?
C2 C1 C20 C19 -161.8(3) . . . . ?
N1 C1 C20 C51 176.1(3) . . . . ?
C2 C1 C20 C51 9.3(5) . . . . ?
C31 O1 C21 C26 -18.8(14) . . . . ?
C31' O1 C21 C26 2.3(8) . . . . ?
C31 O1 C21 C22 162.7(13) . . . . ?
C31' O1 C21 C22 -176.2(6) . . . . ?
C26 C21 C22 C23 -0.5(6) . . . . ?
O1 C21 C22 C23 178.2(3) . . . . ?
C26 C21 C22 C5 177.7(4) . . . . ?
O1 C21 C22 C5 -3.7(5) . . . . ?
C4 C5 C22 C23 -97.7(4) . . . . ?
C6 C5 C22 C23 94.4(4) . . . . ?
C4 C5 C22 C21 84.3(4) . . . . ?
C6 C5 C22 C21 -83.6(4) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C5 C22 C23 C24 -177.2(3) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C22 C23 C24 C27 -179.9(3) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C27 C24 C25 C26 -179.9(4) . . . . ?
O1 C21 C26 C25 -177.8(4) . . . . ?
C22 C21 C26 C25 0.6(7) . . . . ?
C24 C25 C26 C21 -1.0(7) . . . . ?
C25 C24 C27 C29 -178.5(4) . . . . ?
C23 C24 C27 C29 0.4(5) . . . . ?
C25 C24 C27 C30 -58.9(5) . . . . ?
C23 C24 C27 C30 120.0(4) . . . . ?
C25 C24 C27 C28 60.6(5) . . . . ?
C23 C24 C27 C28 -120.5(4) . . . . ?
C21 O1 C31 C32 -173.1(8) . . . . ?
C31' O1 C31 C32 130(3) . . . . ?
O1 C31 C32 C33 -163.9(13) . . . . ?
C31 C32 C33 C34 178.7(14) . . . . ?
C35 O2 C34 C33 -178.3(11) . . . . ?
C34' O2 C34 C33 -46(3) . . . . ?
C32 C33 C34 O2 71.9(18) . . . . ?
C21 O1 C31' C32' 164.9(6) . . . . ?
C31 O1 C31' C32' -60(2) . . . . ?
O1 C31' C32' C33' 80.7(10) . . . . ?
C31' C32' C33' C34' 179.7(7) . . . . ?
C35 O2 C34' C33' -163.1(5) . . . . ?
C34 O2 C34' C33' 143(4) . . . . ?
C32' C33' C34' O2 179.7(7) . . . . ?
C34' O2 C35 C40 -104.9(6) . . . . ?
C34 O2 C35 C40 -90.2(10) . . . . ?
C34' O2 C35 C36 75.8(6) . . . . ?
C34 O2 C35 C36 90.4(10) . . . . ?
C40 C35 C36 C37 0.9(5) . . . . ?
O2 C35 C36 C37 -179.8(3) . . . . ?
C40 C35 C36 C15 -177.6(3) . . . . ?
O2 C35 C36 C15 1.8(5) . . . . ?
C16 C15 C36 C37 77.8(4) . . . . ?
C14 C15 C36 C37 -107.2(3) . . . . ?
C16 C15 C36 C35 -103.8(3) . . . . ?
C14 C15 C36 C35 71.1(4) . . . . ?
C35 C36 C37 C38 0.3(5) . . . . ?
C15 C36 C37 C38 178.6(3) . . . . ?
C36 C37 C38 C39 -1.3(5) . . . . ?
C36 C37 C38 C41 176.8(3) . . . . ?
C37 C38 C39 C40 1.2(5) . . . . ?
C41 C38 C39 C40 -176.8(4) . . . . ?
O2 C35 C40 C39 179.7(3) . . . . ?
C36 C35 C40 C39 -1.0(5) . . . . ?
C38 C39 C40 C35 -0.1(6) . . . . ?
C39 C38 C41 C42 0.6(6) . . . . ?
C37 C38 C41 C42 -177.4(4) . . . . ?
C39 C38 C41 C44 -120.5(5) . . . . ?
C37 C38 C41 C44 61.5(6) . . . . ?
C39 C38 C41 C43 120.0(4) . . . . ?
C37 C38 C41 C43 -58.0(4) . . . . ?
C9 C10 C45 C46 108.1(3) . . . . ?
C11 C10 C45 C46 -62.4(4) . . . . ?
C9 C10 C45 C50 -69.7(4) . . . . ?
C11 C10 C45 C50 119.9(3) . . . . ?
C50 C45 C46 C47 -1.1(5) . . . . ?
C10 C45 C46 C47 -178.8(3) . . . . ?
C45 C46 C47 C48 0.1(5) . . . . ?
C46 C47 C48 C49 0.6(5) . . . . ?
C46 C47 C48 N5 179.7(3) . . . . ?
O4 N5 C48 C49 7.6(5) . . . . ?
O3 N5 C48 C49 -174.0(3) . . . . ?
O4 N5 C48 C47 -171.5(3) . . . . ?
O3 N5 C48 C47 6.9(4) . . . . ?
C47 C48 C49 C50 -0.4(5) . . . . ?
N5 C48 C49 C50 -179.5(3) . . . . ?
C48 C49 C50 C45 -0.7(4) . . . . ?
C46 C45 C50 C49 1.4(4) . . . . ?
C10 C45 C50 C49 179.2(3) . . . . ?
C19 C20 C51 C52 -57.5(4) . . . . ?
C1 C20 C51 C52 131.1(4) . . . . ?
C19 C20 C51 C56 120.9(4) . . . . ?
C1 C20 C51 C56 -50.5(5) . . . . ?
C56 C51 C52 C53 0.1(6) . . . . ?
C20 C51 C52 C53 178.6(3) . . . . ?
C51 C52 C53 C54 1.0(6) . . . . ?
C52 C53 C54 C55 -1.4(6) . . . . ?
C52 C53 C54 N6 179.2(4) . . . . ?
O5 N6 C54 C53 -169.8(4) . . . . ?
O6 N6 C54 C53 9.7(6) . . . . ?
O5 N6 C54 C55 10.8(6) . . . . ?
O6 N6 C54 C55 -169.8(4) . . . . ?
C53 C54 C55 C56 0.7(6) . . . . ?
N6 C54 C55 C56 -179.9(4) . . . . ?
C54 C55 C56 C51 0.5(6) . . . . ?
C52 C51 C56 C55 -0.9(6) . . . . ?
C20 C51 C56 C55 -179.3(4) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.009 -0.028 968 365 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        72.63
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_L5TtPPFe
_database_code_depnum_ccdc_archive 'CCDC 930165'
_audit_update_record             
;
2013-03-20 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
#TrackingRef '18687_web_deposit_cif_file_2_ZaichunZhou_1363770338.L5TtPPFe.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H50 Cl Fe N6 O6'
_chemical_formula_sum            'C57 H50 Cl Fe N6 O6'
_chemical_formula_weight         1006.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   15.9230(14)
_cell_length_b                   16.7380(15)
_cell_length_c                   22.371(2)
_cell_angle_alpha                91.302(13)
_cell_angle_beta                 93.701(8)
_cell_angle_gamma                90.604(6)
_cell_volume                     5947.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6562
_cell_measurement_theta_min      27.40
_cell_measurement_theta_max      72.60

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2100
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_process_details   Crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn944 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.11
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            80885
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         67.75
_reflns_number_total             21039
_reflns_number_gt                15261
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

_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)+(0.1879P)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     SHELXL
_refine_ls_extinction_coef       0.00107(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         21039
_refine_ls_number_parameters     1323
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.2699
_refine_ls_wR_factor_gt          0.2547
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.029
_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 0.47823(3) 0.82260(3) 0.36833(2) 0.02525(17) Uani 1 1 d . . .
Fe2 Fe 0.02816(3) 0.66273(3) 0.13278(2) 0.02638(17) Uani 1 1 d . . .
Cl1 Cl 0.60142(5) 0.82904(6) 0.42076(4) 0.0378(2) Uani 1 1 d . . .
Cl2 Cl -0.09760(6) 0.65700(6) 0.08432(5) 0.0409(2) Uani 1 1 d . . .
O1 O 0.15972(16) 0.86752(15) 0.39403(12) 0.0339(6) Uani 1 1 d . . .
O2 O 0.3848(2) 0.88478(19) 0.15859(14) 0.0521(8) Uani 1 1 d . . .
O3 O 0.5427(2) 0.24872(17) 0.29226(15) 0.0484(7) Uani 1 1 d . . .
O4 O 0.6333(2) 0.26845(17) 0.36748(16) 0.0519(8) Uani 1 1 d . . .
O5 O 0.36277(19) 1.39440(17) 0.40094(15) 0.0446(7) Uani 1 1 d . . .
O6 O 0.4445(2) 1.38469(18) 0.48200(14) 0.0468(7) Uani 1 1 d . . .
O7 O 0.34648(17) 0.64075(15) 0.10077(12) 0.0357(6) Uani 1 1 d . . .
O8 O 0.11659(19) 0.56785(18) 0.36271(14) 0.0482(7) Uani 1 1 d . . .
O9 O -0.0334(2) 1.23441(19) 0.21757(17) 0.0584(9) Uani 1 1 d . . .
O10 O -0.1149(2) 1.22338(19) 0.13656(18) 0.0609(9) Uani 1 1 d . . .
O11 O 0.1456(2) 0.08951(17) 0.10221(15) 0.0475(7) Uani 1 1 d . . .
O12 O 0.0632(2) 0.09741(18) 0.02184(15) 0.0505(8) Uani 1 1 d . . .
N1 N 0.50080(18) 0.74991(17) 0.29571(14) 0.0288(6) Uani 1 1 d . . .
N2 N 0.41209(18) 0.72637(17) 0.39835(13) 0.0264(6) Uani 1 1 d . . .
N3 N 0.39883(18) 0.89331(16) 0.41453(13) 0.0258(6) Uani 1 1 d . . .
N4 N 0.48881(19) 0.91815(17) 0.31341(14) 0.0301(6) Uani 1 1 d . . .
N5 N 0.5779(2) 0.29142(18) 0.33108(16) 0.0352(7) Uani 1 1 d . . .
N6 N 0.4097(2) 1.35585(19) 0.43609(16) 0.0378(8) Uani 1 1 d . . .
N7 N 0.00611(18) 0.73423(17) 0.20616(13) 0.0278(6) Uani 1 1 d . . .
N8 N 0.08879(18) 0.76069(16) 0.10065(13) 0.0263(6) Uani 1 1 d . . .
N9 N 0.10678(18) 0.59393(17) 0.08441(13) 0.0291(6) Uani 1 1 d . . .
N10 N 0.02236(19) 0.56565(18) 0.18746(14) 0.0312(6) Uani 1 1 d . . .
N11 N -0.0660(2) 1.1954(2) 0.17513(18) 0.0426(9) Uani 1 1 d . . .
N12 N 0.0994(2) 0.1273(2) 0.06708(17) 0.0407(8) Uani 1 1 d . . .
C1 C 0.5234(2) 0.7722(2) 0.24011(16) 0.0310(8) Uani 1 1 d . . .
C2 C 0.5490(2) 0.7041(2) 0.20670(18) 0.0353(8) Uani 1 1 d . . .
H2 H 0.5648 0.7031 0.1664 0.042 Uiso 1 1 calc R . .
C3 C 0.5465(2) 0.6404(2) 0.24376(18) 0.0348(8) Uani 1 1 d . . .
H3 H 0.5638 0.5875 0.2351 0.042 Uiso 1 1 calc R . .
C4 C 0.5127(2) 0.6689(2) 0.29884(16) 0.0290(7) Uani 1 1 d . . .
C5 C 0.4856(2) 0.6212(2) 0.34417(16) 0.0280(7) Uani 1 1 d . . .
C6 C 0.4350(2) 0.64728(19) 0.38876(16) 0.0257(7) Uani 1 1 d . . .
C7 C 0.3840(2) 0.5965(2) 0.42267(16) 0.0295(7) Uani 1 1 d . . .
H7 H 0.3890 0.5403 0.4261 0.035 Uiso 1 1 calc R . .
C8 C 0.3264(2) 0.6437(2) 0.44938(17) 0.0304(8) Uani 1 1 d . . .
H8 H 0.2826 0.6264 0.4731 0.037 Uiso 1 1 calc R . .
C9 C 0.3457(2) 0.7254(2) 0.43413(15) 0.0256(7) Uani 1 1 d . . .
C10 C 0.3040(2) 0.7931(2) 0.45363(16) 0.0289(7) Uani 1 1 d . . .
C11 C 0.3345(2) 0.8712(2) 0.44834(16) 0.0273(7) Uani 1 1 d . . .
C12 C 0.3040(2) 0.9397(2) 0.48041(17) 0.0326(8) Uani 1 1 d . . .
H12 H 0.2596 0.9402 0.5069 0.039 Uiso 1 1 calc R . .
C13 C 0.3507(2) 1.0027(2) 0.46547(17) 0.0324(8) Uani 1 1 d . . .
H13 H 0.3470 1.0559 0.4808 0.039 Uiso 1 1 calc R . .
C14 C 0.4074(2) 0.9754(2) 0.42217(16) 0.0281(7) Uani 1 1 d . . .
C15 C 0.4520(2) 1.0241(2) 0.38517(17) 0.0298(7) Uani 1 1 d . . .
C16 C 0.4861(2) 0.9974(2) 0.33233(17) 0.0310(8) Uani 1 1 d . . .
C17 C 0.5149(2) 1.0474(2) 0.28629(19) 0.0366(9) Uani 1 1 d . . .
H17 H 0.5228 1.1038 0.2887 0.044 Uiso 1 1 calc R . .
C18 C 0.5286(3) 0.9991(2) 0.23906(18) 0.0376(9) Uani 1 1 d . . .
H18 H 0.5451 1.0155 0.2011 0.045 Uiso 1 1 calc R . .
C19 C 0.5139(2) 0.9179(2) 0.25648(17) 0.0307(8) Uani 1 1 d . . .
C20 C 0.5241(2) 0.8504(2) 0.22009(17) 0.0323(8) Uani 1 1 d . . .
C21 C 0.5064(2) 0.5336(2) 0.34171(16) 0.0272(7) Uani 1 1 d . . .
C22 C 0.4767(2) 0.4844(2) 0.29311(18) 0.0349(8) Uani 1 1 d . . .
H22 H 0.4397 0.5055 0.2625 0.042 Uiso 1 1 calc R . .
C23 C 0.5008(3) 0.4047(2) 0.28933(18) 0.0346(8) Uani 1 1 d . . .
H23 H 0.4820 0.3712 0.2562 0.041 Uiso 1 1 calc R . .
C24 C 0.5529(2) 0.3763(2) 0.33531(18) 0.0317(8) Uani 1 1 d . . .
C25 C 0.5814(2) 0.4213(2) 0.38498(17) 0.0328(8) Uani 1 1 d . . .
H25 H 0.6167 0.3990 0.4160 0.039 Uiso 1 1 calc R . .
C26 C 0.5565(2) 0.5007(2) 0.38801(17) 0.0311(7) Uani 1 1 d . . .
H26 H 0.5739 0.5330 0.4222 0.037 Uiso 1 1 calc R . .
C27 C 0.4450(2) 1.1123(2) 0.39693(17) 0.0305(8) Uani 1 1 d . . .
C28 C 0.4966(3) 1.1514(2) 0.43990(19) 0.0411(9) Uani 1 1 d . . .
H28 H 0.5405 1.1231 0.4606 0.049 Uiso 1 1 calc R . .
C29 C 0.4853(3) 1.2320(2) 0.45354(18) 0.0419(10) Uani 1 1 d . . .
H29 H 0.5199 1.2588 0.4840 0.050 Uiso 1 1 calc R . .
C30 C 0.4232(2) 1.2714(2) 0.42192(18) 0.0331(8) Uani 1 1 d . . .
C31 C 0.3717(3) 1.2342(3) 0.3769(2) 0.0440(10) Uani 1 1 d . . .
H31 H 0.3297 1.2635 0.3550 0.053 Uiso 1 1 calc R . .
C32 C 0.3828(3) 1.1542(2) 0.3645(2) 0.0428(10) Uani 1 1 d . . .
H32 H 0.3481 1.1276 0.3340 0.051 Uiso 1 1 calc R . .
C33 C 0.1496(2) 0.8189(2) 0.44296(17) 0.0314(8) Uani 1 1 d . . .
C34 C 0.2179(2) 0.7859(2) 0.47622(16) 0.0292(7) Uani 1 1 d . . .
C35 C 0.2030(2) 0.7487(2) 0.52981(17) 0.0322(8) Uani 1 1 d . . .
H35 H 0.2491 0.7254 0.5519 0.039 Uiso 1 1 calc R . .
C36 C 0.1233(3) 0.7442(2) 0.55241(19) 0.0378(9) Uani 1 1 d . . .
C37 C 0.0570(2) 0.7763(2) 0.5167(2) 0.0386(9) Uani 1 1 d . . .
H37 H 0.0015 0.7728 0.5298 0.046 Uiso 1 1 calc R . .
C38 C 0.0692(2) 0.8127(2) 0.46340(19) 0.0372(9) Uani 1 1 d . . .
H38 H 0.0226 0.8337 0.4405 0.045 Uiso 1 1 calc R . .
C39 C 0.1139(3) 0.7093(3) 0.6139(2) 0.0426(10) Uani 1 1 d . . .
C40 C 0.1536(3) 0.6271(3) 0.6182(2) 0.0573(13) Uani 1 1 d . . .
H40A H 0.1238 0.5901 0.5894 0.086 Uiso 1 1 calc R . .
H40B H 0.1498 0.6073 0.6588 0.086 Uiso 1 1 calc R . .
H40C H 0.2129 0.6310 0.6091 0.086 Uiso 1 1 calc R . .
C41 C 0.0212(3) 0.7018(3) 0.6293(2) 0.0540(12) Uani 1 1 d . . .
H41A H -0.0026 0.7553 0.6335 0.081 Uiso 1 1 calc R . .
H41B H 0.0181 0.6736 0.6670 0.081 Uiso 1 1 calc R . .
H41C H -0.0108 0.6718 0.5971 0.081 Uiso 1 1 calc R . .
C42 C 0.1580(3) 0.7658(3) 0.6614(2) 0.0556(12) Uani 1 1 d . . .
H42A H 0.2183 0.7682 0.6553 0.083 Uiso 1 1 calc R . .
H42B H 0.1495 0.7459 0.7014 0.083 Uiso 1 1 calc R . .
H42C H 0.1342 0.8194 0.6576 0.083 Uiso 1 1 calc R . .
C43 C 0.1885(2) 0.8363(2) 0.33901(17) 0.0368(8) Uani 1 1 d . . .
H43A H 0.1414 0.8099 0.3149 0.044 Uiso 1 1 calc R . .
H43B H 0.2329 0.7964 0.3472 0.044 Uiso 1 1 calc R . .
C44 C 0.2233(3) 0.9061(3) 0.30498(18) 0.0416(9) Uani 1 1 d . . .
H44A H 0.2716 0.9301 0.3294 0.050 Uiso 1 1 calc R . .
H44B H 0.1794 0.9474 0.3008 0.050 Uiso 1 1 calc R . .
C45 C 0.2522(3) 0.8850(3) 0.24268(19) 0.0457(10) Uani 1 1 d . . .
H45A H 0.2041 0.8623 0.2174 0.055 Uiso 1 1 calc R . .
H45B H 0.2964 0.8439 0.2462 0.055 Uiso 1 1 calc R . .
C46 C 0.2872(3) 0.9594(3) 0.2122(2) 0.0518(11) Uani 1 1 d . . .
H46A H 0.2417 0.9991 0.2076 0.062 Uiso 1 1 calc R . .
H46B H 0.3326 0.9836 0.2393 0.062 Uiso 1 1 calc R . .
C47 C 0.3219(3) 0.9439(3) 0.1511(2) 0.0529(11) Uani 1 1 d . . .
H47A H 0.2764 0.9249 0.1218 0.064 Uiso 1 1 calc R . .
H47B H 0.3465 0.9937 0.1362 0.064 Uiso 1 1 calc R . .
C48 C 0.4549(3) 0.8873(3) 0.12455(19) 0.0406(9) Uani 1 1 d . . .
C49 C 0.5292(2) 0.8657(2) 0.15509(17) 0.0338(8) Uani 1 1 d . . .
C50 C 0.6034(3) 0.8589(2) 0.12501(18) 0.0358(8) Uani 1 1 d . . .
H50 H 0.6536 0.8422 0.1461 0.043 Uiso 1 1 calc R . .
C51 C 0.6042(3) 0.8768(2) 0.06366(19) 0.0427(10) Uani 1 1 d . A .
C52 C 0.5302(3) 0.9017(3) 0.0351(2) 0.0523(12) Uani 1 1 d . . .
H52 H 0.5302 0.9161 -0.0057 0.063 Uiso 1 1 calc R . .
C53 C 0.4549(3) 0.9064(3) 0.0641(2) 0.0489(11) Uani 1 1 d . . .
H53 H 0.4045 0.9224 0.0429 0.059 Uiso 1 1 calc R . .
C54 C 0.6865(3) 0.8710(2) 0.0312(2) 0.0551(13) Uani 1 1 d D . .
C55 C 0.7319(11) 0.9514(7) 0.0394(7) 0.052(4) Uani 0.48(3) 1 d PDU A 1
H55A H 0.7313 0.9695 0.0813 0.077 Uiso 0.48(3) 1 calc PR A 1
H55B H 0.7035 0.9906 0.0135 0.077 Uiso 0.48(3) 1 calc PR A 1
H55C H 0.7903 0.9458 0.0286 0.077 Uiso 0.48(3) 1 calc PR A 1
C56 C 0.7408(10) 0.8032(8) 0.0505(7) 0.070(4) Uani 0.48(3) 1 d PDU A 1
H56A H 0.7056 0.7556 0.0551 0.106 Uiso 0.48(3) 1 calc PR A 1
H56B H 0.7711 0.8171 0.0889 0.106 Uiso 0.48(3) 1 calc PR A 1
H56C H 0.7813 0.7922 0.0203 0.106 Uiso 0.48(3) 1 calc PR A 1
C57 C 0.6593(7) 0.8597(9) -0.0372(3) 0.054(4) Uani 0.48(3) 1 d PDU A 1
H57A H 0.7087 0.8467 -0.0594 0.081 Uiso 0.48(3) 1 calc PR A 1
H57B H 0.6344 0.9092 -0.0523 0.081 Uiso 0.48(3) 1 calc PR A 1
H57C H 0.6178 0.8160 -0.0427 0.081 Uiso 0.48(3) 1 calc PR A 1
C55' C 0.7218(9) 0.9547(5) 0.0207(8) 0.043(3) Uani 0.52(3) 1 d PDU A 2
H55D H 0.7418 0.9795 0.0591 0.064 Uiso 0.52(3) 1 calc PR A 2
H55E H 0.6774 0.9875 0.0017 0.064 Uiso 0.52(3) 1 calc PR A 2
H55F H 0.7687 0.9506 -0.0055 0.064 Uiso 0.52(3) 1 calc PR A 2
C56' C 0.7566(8) 0.8288(11) 0.0725(8) 0.082(5) Uani 0.52(3) 1 d PDU A 2
H56D H 0.7333 0.7795 0.0880 0.124 Uiso 0.52(3) 1 calc PR A 2
H56E H 0.7751 0.8648 0.1060 0.124 Uiso 0.52(3) 1 calc PR A 2
H56F H 0.8047 0.8158 0.0489 0.124 Uiso 0.52(3) 1 calc PR A 2
C57' C 0.6763(11) 0.8234(13) -0.0273(7) 0.101(6) Uani 0.52(3) 1 d PDU A 2
H57D H 0.7295 0.8240 -0.0469 0.152 Uiso 0.52(3) 1 calc PR A 2
H57E H 0.6322 0.8473 -0.0535 0.152 Uiso 0.52(3) 1 calc PR A 2
H57F H 0.6604 0.7682 -0.0192 0.152 Uiso 0.52(3) 1 calc PR A 2
C58 C -0.0161(2) 0.7108(2) 0.26137(16) 0.0306(7) Uani 1 1 d . . .
C59 C -0.0429(2) 0.7784(2) 0.29524(18) 0.0358(8) Uani 1 1 d . . .
H59 H -0.0590 0.7789 0.3354 0.043 Uiso 1 1 calc R . .
C60 C -0.0407(2) 0.8423(2) 0.25799(18) 0.0366(8) Uani 1 1 d . . .
H60 H -0.0581 0.8951 0.2669 0.044 Uiso 1 1 calc R . .
C61 C -0.0075(2) 0.8153(2) 0.20335(16) 0.0284(7) Uani 1 1 d . . .
C62 C 0.0157(2) 0.8641(2) 0.15713(16) 0.0283(7) Uani 1 1 d . . .
C63 C 0.0644(2) 0.8391(2) 0.11021(16) 0.0280(7) Uani 1 1 d . . .
C64 C 0.1098(2) 0.8911(2) 0.07365(17) 0.0347(8) Uani 1 1 d . . .
H64 H 0.1022 0.9470 0.0697 0.042 Uiso 1 1 calc R . .
C65 C 0.1662(2) 0.8450(2) 0.04545(17) 0.0336(8) Uani 1 1 d . . .
H65 H 0.2073 0.8633 0.0198 0.040 Uiso 1 1 calc R . .
C66 C 0.1520(2) 0.7640(2) 0.06179(16) 0.0291(7) Uani 1 1 d . . .
C67 C 0.1949(2) 0.6974(2) 0.04153(16) 0.0300(7) Uani 1 1 d . . .
C68 C 0.1685(2) 0.6187(2) 0.04845(16) 0.0286(7) Uani 1 1 d . . .
C69 C 0.2021(2) 0.5509(2) 0.01823(17) 0.0324(8) Uani 1 1 d . . .
H69 H 0.2463 0.5519 -0.0083 0.039 Uiso 1 1 calc R . .
C70 C 0.1595(2) 0.4847(2) 0.03430(17) 0.0329(8) Uani 1 1 d . . .
H70 H 0.1659 0.4316 0.0196 0.039 Uiso 1 1 calc R . .
C71 C 0.1023(2) 0.5114(2) 0.07841(16) 0.0296(7) Uani 1 1 d . . .
C72 C 0.0603(2) 0.4613(2) 0.11566(18) 0.0328(8) Uani 1 1 d . . .
C73 C 0.0254(2) 0.4869(2) 0.16821(18) 0.0334(8) Uani 1 1 d . . .
C74 C -0.0036(3) 0.4365(2) 0.21446(19) 0.0397(9) Uani 1 1 d . . .
H74 H -0.0110 0.3801 0.2120 0.048 Uiso 1 1 calc R . .
C75 C -0.0180(3) 0.4841(2) 0.26144(19) 0.0390(9) Uani 1 1 d . . .
H75 H -0.0348 0.4672 0.2992 0.047 Uiso 1 1 calc R . .
C76 C -0.0036(2) 0.5650(2) 0.24479(17) 0.0315(8) Uani 1 1 d . . .
C77 C -0.0154(2) 0.6316(2) 0.28133(17) 0.0303(7) Uani 1 1 d . . .
C78 C -0.0048(2) 0.9511(2) 0.16098(17) 0.0314(8) Uani 1 1 d . . .
C79 C 0.0282(2) 0.9986(2) 0.20934(17) 0.0345(8) Uani 1 1 d . . .
H79 H 0.0648 0.9757 0.2393 0.041 Uiso 1 1 calc R . .
C80 C 0.0081(3) 1.0792(2) 0.21414(18) 0.0385(9) Uani 1 1 d . . .
H80 H 0.0307 1.1115 0.2469 0.046 Uiso 1 1 calc R . .
C81 C -0.0454(2) 1.1110(2) 0.17019(19) 0.0354(8) Uani 1 1 d . . .
C82 C -0.0771(3) 1.0664(2) 0.12112(18) 0.0370(8) Uani 1 1 d . . .
H82 H -0.1124 1.0902 0.0908 0.044 Uiso 1 1 calc R . .
C83 C -0.0563(2) 0.9862(2) 0.11679(17) 0.0335(8) Uani 1 1 d . . .
H83 H -0.0777 0.9549 0.0831 0.040 Uiso 1 1 calc R . .
C84 C 0.0668(2) 0.3731(2) 0.10363(17) 0.0318(8) Uani 1 1 d . . .
C85 C 0.1205(3) 0.3277(3) 0.1424(2) 0.0415(9) Uani 1 1 d . . .
H85 H 0.1491 0.3528 0.1765 0.050 Uiso 1 1 calc R . .
C86 C 0.1315(3) 0.2464(2) 0.1309(2) 0.0422(9) Uani 1 1 d . . .
H86 H 0.1677 0.2153 0.1562 0.051 Uiso 1 1 calc R . .
C87 C 0.0866(2) 0.2123(2) 0.08018(18) 0.0353(8) Uani 1 1 d . . .
C88 C 0.0319(3) 0.2543(3) 0.0439(2) 0.0462(10) Uani 1 1 d . . .
H88 H 0.0006 0.2288 0.0111 0.055 Uiso 1 1 calc R . .
C89 C 0.0235(3) 0.3352(2) 0.0561(2) 0.0464(10) Uani 1 1 d . . .
H89 H -0.0136 0.3654 0.0307 0.056 Uiso 1 1 calc R . .
C90 C 0.3509(2) 0.6829(2) 0.04813(17) 0.0322(8) Uani 1 1 d . . .
C91 C 0.2789(2) 0.7091(2) 0.01536(17) 0.0316(8) Uani 1 1 d . . .
C92 C 0.2876(3) 0.7427(2) -0.04012(19) 0.0376(9) Uani 1 1 d . . .
H92 H 0.2387 0.7605 -0.0623 0.045 Uiso 1 1 calc R . .
C93 C 0.3658(3) 0.7512(2) -0.06449(19) 0.0408(9) Uani 1 1 d . . .
C94 C 0.4357(3) 0.7253(2) -0.0306(2) 0.0431(10) Uani 1 1 d . . .
H94 H 0.4897 0.7301 -0.0461 0.052 Uiso 1 1 calc R . .
C95 C 0.4291(3) 0.6924(3) 0.0252(2) 0.0412(9) Uani 1 1 d . . .
H95 H 0.4783 0.6764 0.0478 0.049 Uiso 1 1 calc R . .
C96 C 0.3710(3) 0.7858(3) -0.1273(2) 0.0498(12) Uani 1 1 d . . .
C97 C 0.3293(4) 0.8672(3) -0.1295(3) 0.0666(16) Uani 1 1 d . . .
H97A H 0.3573 0.9031 -0.0990 0.100 Uiso 1 1 calc R . .
H97B H 0.2697 0.8612 -0.1216 0.100 Uiso 1 1 calc R . .
H97C H 0.3339 0.8896 -0.1692 0.100 Uiso 1 1 calc R . .
C98 C 0.4619(3) 0.7966(3) -0.1446(2) 0.0613(14) Uani 1 1 d . . .
H98A H 0.4912 0.7456 -0.1411 0.092 Uiso 1 1 calc R . .
H98B H 0.4907 0.8366 -0.1177 0.092 Uiso 1 1 calc R . .
H98C H 0.4618 0.8145 -0.1860 0.092 Uiso 1 1 calc R . .
C99 C 0.3254(3) 0.7274(4) -0.1737(2) 0.0596(13) Uani 1 1 d . . .
H99A H 0.3361 0.7441 -0.2143 0.089 Uiso 1 1 calc R . .
H99B H 0.2648 0.7280 -0.1686 0.089 Uiso 1 1 calc R . .
H99C H 0.3467 0.6733 -0.1676 0.089 Uiso 1 1 calc R . .
C100 C 0.3209(3) 0.6827(3) 0.15348(18) 0.0401(9) Uani 1 1 d . . .
H10A H 0.2743 0.7196 0.1429 0.048 Uiso 1 1 calc R . .
H10B H 0.3686 0.7140 0.1729 0.048 Uiso 1 1 calc R . .
C101 C 0.2920(3) 0.6187(3) 0.19502(18) 0.0404(9) Uani 1 1 d . . .
H10C H 0.3404 0.5848 0.2073 0.048 Uiso 1 1 calc R . .
H10D H 0.2489 0.5842 0.1731 0.048 Uiso 1 1 calc R . .
C102 C 0.2551(3) 0.6550(3) 0.25129(19) 0.0431(9) Uani 1 1 d . . .
H10E H 0.3001 0.6837 0.2760 0.052 Uiso 1 1 calc R . .
H10F H 0.2115 0.6943 0.2391 0.052 Uiso 1 1 calc R . .
C103 C 0.2164(3) 0.5911(3) 0.2885(2) 0.0453(10) Uani 1 1 d . . .
H10G H 0.2618 0.5590 0.3080 0.054 Uiso 1 1 calc R . .
H10H H 0.1806 0.5549 0.2619 0.054 Uiso 1 1 calc R . .
C104 C 0.1630(3) 0.6279(3) 0.33675(19) 0.0472(10) Uani 1 1 d . . .
H10I H 0.2002 0.6556 0.3680 0.057 Uiso 1 1 calc R . .
H10J H 0.1243 0.6677 0.3185 0.057 Uiso 1 1 calc R . .
C105 C 0.0401(3) 0.5904(2) 0.38314(19) 0.0386(9) Uani 1 1 d . . .
C106 C -0.0275(2) 0.6179(2) 0.34535(17) 0.0317(8) Uani 1 1 d . . .
C107 C -0.1052(2) 0.6304(2) 0.37023(18) 0.0331(8) Uani 1 1 d . . .
H107 H -0.1511 0.6486 0.3451 0.040 Uiso 1 1 calc R . .
C108 C -0.1175(3) 0.6174(2) 0.42989(17) 0.0342(8) Uani 1 1 d . . .
C109 C -0.0491(3) 0.5927(2) 0.46577(19) 0.0422(9) Uani 1 1 d . . .
H109 H -0.0551 0.5848 0.5072 0.051 Uiso 1 1 calc R . .
C110 C 0.0273(3) 0.5795(2) 0.44264(19) 0.0425(9) Uani 1 1 d . . .
H110 H 0.0728 0.5622 0.4685 0.051 Uiso 1 1 calc R . .
C111 C -0.2054(3) 0.6298(2) 0.4554(2) 0.0438(10) Uani 1 1 d . . .
C112 C -0.1980(3) 0.6994(3) 0.5007(2) 0.0567(12) Uani 1 1 d . . .
H11A H -0.2533 0.7099 0.5159 0.085 Uiso 1 1 calc R . .
H11B H -0.1779 0.7471 0.4811 0.085 Uiso 1 1 calc R . .
H11C H -0.1581 0.6859 0.5340 0.085 Uiso 1 1 calc R . .
C113 C -0.2323(3) 0.5530(3) 0.4846(2) 0.0503(11) Uani 1 1 d . . .
H11D H -0.1937 0.5425 0.5194 0.076 Uiso 1 1 calc R . .
H11E H -0.2309 0.5083 0.4556 0.076 Uiso 1 1 calc R . .
H11F H -0.2896 0.5587 0.4976 0.076 Uiso 1 1 calc R . .
C114 C -0.2733(3) 0.6483(3) 0.4065(2) 0.0565(12) Uani 1 1 d . . .
H11G H -0.3271 0.6564 0.4246 0.085 Uiso 1 1 calc R . .
H11H H -0.2788 0.6035 0.3775 0.085 Uiso 1 1 calc R . .
H11I H -0.2576 0.6969 0.3861 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 N4 2.051(3) . ?
Fe1 N3 2.053(3) . ?
Fe1 N1 2.060(3) . ?
Fe1 N2 2.064(3) . ?
Fe1 Cl1 2.2199(10) . ?
Fe2 N9 2.052(3) . ?
Fe2 N7 2.060(3) . ?
Fe2 N8 2.061(3) . ?
Fe2 N10 2.061(3) . ?
Fe2 Cl2 2.2148(10) . ?
O1 C33 1.396(4) . ?
O1 C43 1.430(5) . ?
O2 C48 1.391(5) . ?
O2 C47 1.421(5) . ?
O3 N5 1.216(5) . ?
O4 N5 1.233(5) . ?
O5 N6 1.245(5) . ?
O6 N6 1.222(5) . ?
O7 C90 1.392(4) . ?
O7 C100 1.442(5) . ?
O8 C105 1.382(5) . ?
O8 C104 1.400(5) . ?
O9 N11 1.224(5) . ?
O10 N11 1.229(5) . ?
O11 N12 1.232(5) . ?
O12 N12 1.226(5) . ?
N1 C4 1.375(5) . ?
N1 C1 1.375(5) . ?
N2 C9 1.366(4) . ?
N2 C6 1.393(4) . ?
N3 C11 1.364(4) . ?
N3 C14 1.385(4) . ?
N4 C19 1.359(5) . ?
N4 C16 1.386(5) . ?
N5 C24 1.481(4) . ?
N6 C30 1.463(5) . ?
N7 C58 1.371(4) . ?
N7 C61 1.378(4) . ?
N8 C66 1.374(4) . ?
N8 C63 1.389(4) . ?
N9 C68 1.376(4) . ?
N9 C71 1.386(5) . ?
N10 C76 1.373(5) . ?
N10 C73 1.379(5) . ?
N11 C81 1.457(5) . ?
N12 C87 1.465(5) . ?
C1 C20 1.393(5) . ?
C1 C2 1.427(5) . ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.449(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C5 C6 1.388(5) . ?
C5 C21 1.506(5) . ?
C6 C7 1.433(5) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.452(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(5) . ?
C10 C11 1.401(5) . ?
C10 C34 1.495(5) . ?
C11 C12 1.444(5) . ?
C12 C13 1.345(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.436(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(5) . ?
C15 C16 1.399(5) . ?
C15 C27 1.501(5) . ?
C16 C17 1.436(5) . ?
C17 C18 1.346(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.443(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(6) . ?
C20 C49 1.489(5) . ?
C21 C26 1.393(5) . ?
C21 C22 1.404(6) . ?
C22 C23 1.394(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(6) . ?
C25 C26 1.393(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.373(6) . ?
C27 C32 1.394(5) . ?
C28 C29 1.393(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(6) . ?
C31 C32 1.377(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.390(5) . ?
C33 C34 1.403(5) . ?
C34 C35 1.396(5) . ?
C35 C36 1.398(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(6) . ?
C36 C39 1.522(5) . ?
C37 C38 1.375(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.523(6) . ?
C39 C42 1.535(8) . ?
C39 C41 1.541(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.528(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.531(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.548(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.526(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.383(6) . ?
C48 C53 1.397(6) . ?
C49 C50 1.401(5) . ?
C50 C51 1.412(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(7) . ?
C51 C54 1.543(6) . ?
C52 C53 1.401(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C56 1.490(8) . ?
C54 C57' 1.514(8) . ?
C54 C55 1.521(8) . ?
C54 C55' 1.532(7) . ?
C54 C57 1.570(7) . ?
C54 C56' 1.585(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
C58 C77 1.410(5) . ?
C58 C59 1.432(6) . ?
C59 C60 1.372(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.428(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.399(5) . ?
C62 C63 1.404(5) . ?
C62 C78 1.497(5) . ?
C63 C64 1.430(5) . ?
C64 C65 1.366(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.432(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.396(5) . ?
C67 C68 1.393(5) . ?
C67 C91 1.507(5) . ?
C68 C69 1.435(5) . ?
C69 C70 1.360(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.452(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.391(5) . ?
C72 C73 1.393(6) . ?
C72 C84 1.500(5) . ?
C73 C74 1.446(5) . ?
C74 C75 1.338(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.432(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.389(6) . ?
C77 C106 1.480(5) . ?
C78 C83 1.388(5) . ?
C78 C79 1.399(6) . ?
C79 C80 1.393(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.379(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.377(6) . ?
C82 C83 1.389(5) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C89 1.368(6) . ?
C84 C85 1.418(6) . ?
C85 C86 1.394(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.407(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.363(6) . ?
C88 C89 1.385(6) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C95 1.385(5) . ?
C90 C91 1.400(5) . ?
C91 C92 1.388(5) . ?
C92 C93 1.399(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.385(6) . ?
C93 C96 1.539(6) . ?
C94 C95 1.385(6) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C97 1.523(6) . ?
C96 C98 1.532(6) . ?
C96 C99 1.548(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.521(6) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.539(6) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.520(6) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.537(6) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 C110 1.376(6) . ?
C105 C106 1.412(6) . ?
C106 C107 1.405(5) . ?
C107 C108 1.383(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.383(6) . ?
C108 C111 1.560(5) . ?
C109 C110 1.370(6) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C112 1.524(6) . ?
C111 C113 1.525(5) . ?
C111 C114 1.527(7) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?

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
N4 Fe1 N3 85.73(11) . . ?
N4 Fe1 N1 87.59(12) . . ?
N3 Fe1 N1 150.47(12) . . ?
N4 Fe1 N2 151.46(12) . . ?
N3 Fe1 N2 86.53(11) . . ?
N1 Fe1 N2 85.74(12) . . ?
N4 Fe1 Cl1 101.00(9) . . ?
N3 Fe1 Cl1 105.69(9) . . ?
N1 Fe1 Cl1 103.82(9) . . ?
N2 Fe1 Cl1 107.54(9) . . ?
N9 Fe2 N7 151.02(12) . . ?
N9 Fe2 N8 86.81(12) . . ?
N7 Fe2 N8 86.26(12) . . ?
N9 Fe2 N10 85.41(12) . . ?
N7 Fe2 N10 87.89(12) . . ?
N8 Fe2 N10 152.51(12) . . ?
N9 Fe2 Cl2 107.00(9) . . ?
N7 Fe2 Cl2 101.96(9) . . ?
N8 Fe2 Cl2 106.05(9) . . ?
N10 Fe2 Cl2 101.44(9) . . ?
C33 O1 C43 121.7(3) . . ?
C48 O2 C47 119.7(3) . . ?
C90 O7 C100 118.4(3) . . ?
C105 O8 C104 116.1(3) . . ?
C4 N1 C1 106.8(3) . . ?
C4 N1 Fe1 124.0(2) . . ?
C1 N1 Fe1 128.0(2) . . ?
C9 N2 C6 107.2(3) . . ?
C9 N2 Fe1 129.3(2) . . ?
C6 N2 Fe1 123.3(2) . . ?
C11 N3 C14 106.0(3) . . ?
C11 N3 Fe1 129.1(2) . . ?
C14 N3 Fe1 124.6(2) . . ?
C19 N4 C16 106.8(3) . . ?
C19 N4 Fe1 127.9(2) . . ?
C16 N4 Fe1 124.4(2) . . ?
O3 N5 O4 124.0(3) . . ?
O3 N5 C24 118.4(3) . . ?
O4 N5 C24 117.6(3) . . ?
O6 N6 O5 123.4(3) . . ?
O6 N6 C30 118.3(3) . . ?
O5 N6 C30 118.2(4) . . ?
C58 N7 C61 107.0(3) . . ?
C58 N7 Fe2 127.8(2) . . ?
C61 N7 Fe2 123.7(2) . . ?
C66 N8 C63 106.1(3) . . ?
C66 N8 Fe2 129.6(2) . . ?
C63 N8 Fe2 124.0(2) . . ?
C68 N9 C71 106.5(3) . . ?
C68 N9 Fe2 128.3(2) . . ?
C71 N9 Fe2 125.0(2) . . ?
C76 N10 C73 106.6(3) . . ?
C76 N10 Fe2 127.1(2) . . ?
C73 N10 Fe2 124.8(3) . . ?
O9 N11 O10 123.8(4) . . ?
O9 N11 C81 118.0(4) . . ?
O10 N11 C81 118.3(4) . . ?
O12 N12 O11 123.4(4) . . ?
O12 N12 C87 118.2(4) . . ?
O11 N12 C87 118.3(4) . . ?
N1 C1 C20 124.9(3) . . ?
N1 C1 C2 110.2(3) . . ?
C20 C1 C2 124.8(3) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 124.7(3) . . ?
N1 C4 C3 108.9(3) . . ?
C5 C4 C3 125.8(3) . . ?
C6 C5 C4 124.5(3) . . ?
C6 C5 C21 117.6(3) . . ?
C4 C5 C21 117.7(3) . . ?
C5 C6 N2 124.8(3) . . ?
C5 C6 C7 125.0(3) . . ?
N2 C6 C7 108.9(3) . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 106.3(3) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C10 124.9(3) . . ?
N2 C9 C8 109.7(3) . . ?
C10 C9 C8 125.4(3) . . ?
C9 C10 C11 123.5(3) . . ?
C9 C10 C34 120.5(3) . . ?
C11 C10 C34 115.6(3) . . ?
N3 C11 C10 125.5(3) . . ?
N3 C11 C12 110.3(3) . . ?
C10 C11 C12 124.1(3) . . ?
C13 C12 C11 106.5(3) . . ?
C13 C12 H12 126.8 . . ?
C11 C12 H12 126.8 . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
N3 C14 C15 124.1(3) . . ?
N3 C14 C13 109.2(3) . . ?
C15 C14 C13 125.6(3) . . ?
C14 C15 C16 124.2(3) . . ?
C14 C15 C27 115.5(3) . . ?
C16 C15 C27 118.9(3) . . ?
N4 C16 C15 124.6(3) . . ?
N4 C16 C17 109.3(3) . . ?
C15 C16 C17 125.8(3) . . ?
C18 C17 C16 106.9(3) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C17 C18 C19 107.7(3) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C20 125.9(3) . . ?
N4 C19 C18 109.3(3) . . ?
C20 C19 C18 124.8(3) . . ?
C1 C20 C19 124.4(3) . . ?
C1 C20 C49 119.9(3) . . ?
C19 C20 C49 115.5(3) . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 C5 119.8(3) . . ?
C22 C21 C5 121.1(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 124.0(3) . . ?
C23 C24 N5 117.2(4) . . ?
C25 C24 N5 118.7(3) . . ?
C24 C25 C26 117.5(3) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C25 C26 C21 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C32 120.0(4) . . ?
C28 C27 C15 121.4(3) . . ?
C32 C27 C15 118.6(3) . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 118.1(4) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C29 C30 C31 122.5(4) . . ?
C29 C30 N6 118.9(4) . . ?
C31 C30 N6 118.6(4) . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C27 119.8(4) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
C38 C33 O1 117.2(3) . . ?
C38 C33 C34 119.7(3) . . ?
O1 C33 C34 122.6(3) . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 C10 122.5(3) . . ?
C33 C34 C10 119.0(3) . . ?
C34 C35 C36 122.9(4) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C37 116.2(4) . . ?
C35 C36 C39 119.5(4) . . ?
C37 C36 C39 124.3(4) . . ?
C38 C37 C36 122.4(3) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C37 C38 C33 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C36 C39 C40 111.0(3) . . ?
C36 C39 C42 108.5(3) . . ?
C40 C39 C42 109.2(4) . . ?
C36 C39 C41 112.6(4) . . ?
C40 C39 C41 108.5(4) . . ?
C42 C39 C41 107.0(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 C44 107.8(3) . . ?
O1 C43 H43A 110.1 . . ?
C44 C43 H43A 110.1 . . ?
O1 C43 H43B 110.1 . . ?
C44 C43 H43B 110.1 . . ?
H43A C43 H43B 108.5 . . ?
C43 C44 C45 115.4(4) . . ?
C43 C44 H44A 108.4 . . ?
C45 C44 H44A 108.4 . . ?
C43 C44 H44B 108.4 . . ?
C45 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
C44 C45 C46 111.4(4) . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 115.6(4) . . ?
C47 C46 H46A 108.4 . . ?
C45 C46 H46A 108.4 . . ?
C47 C46 H46B 108.4 . . ?
C45 C46 H46B 108.4 . . ?
H46A C46 H46B 107.4 . . ?
O2 C47 C46 107.2(3) . . ?
O2 C47 H47A 110.3 . . ?
C46 C47 H47A 110.3 . . ?
O2 C47 H47B 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
C49 C48 O2 114.2(3) . . ?
C49 C48 C53 119.6(4) . . ?
O2 C48 C53 126.1(4) . . ?
C48 C49 C50 120.4(4) . . ?
C48 C49 C20 116.0(3) . . ?
C50 C49 C20 123.6(4) . . ?
C49 C50 C51 120.6(4) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 117.7(4) . . ?
C52 C51 C54 121.9(4) . . ?
C50 C51 C54 120.3(4) . . ?
C51 C52 C53 122.3(4) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 H52 118.8 . . ?
C48 C53 C52 119.2(4) . . ?
C48 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C56 C54 C57' 83.5(7) . . ?
C56 C54 C55 112.5(7) . . ?
C57' C54 C55 124.8(9) . . ?
C56 C54 C55' 122.8(10) . . ?
C57' C54 C55' 110.5(6) . . ?
C55 C54 C55' 16.7(6) . . ?
C56 C54 C51 113.9(7) . . ?
C57' C54 C51 112.9(7) . . ?
C55 C54 C51 107.5(8) . . ?
C55' C54 C51 110.3(7) . . ?
C56 C54 C57 109.1(5) . . ?
C57' C54 C57 26.2(7) . . ?
C55 C54 C57 107.5(5) . . ?
C55' C54 C57 91.1(6) . . ?
C51 C54 C57 106.0(5) . . ?
C56 C54 C56' 25.2(7) . . ?
C57' C54 C56' 107.4(6) . . ?
C55 C54 C56' 91.6(8) . . ?
C55' C54 C56' 105.4(6) . . ?
C51 C54 C56' 110.0(6) . . ?
C57 C54 C56' 131.5(7) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
C54 C55' H55D 109.5 . . ?
C54 C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C54 C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C54 C56' H56D 109.5 . . ?
C54 C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C54 C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C54 C57' H57D 109.5 . . ?
C54 C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C54 C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
N7 C58 C77 125.2(3) . . ?
N7 C58 C59 110.0(3) . . ?
C77 C58 C59 124.7(3) . . ?
C60 C59 C58 106.1(3) . . ?
C60 C59 H59 126.9 . . ?
C58 C59 H59 126.9 . . ?
C59 C60 C61 107.8(3) . . ?
C59 C60 H60 126.1 . . ?
C61 C60 H60 126.1 . . ?
N7 C61 C62 125.2(3) . . ?
N7 C61 C60 108.9(3) . . ?
C62 C61 C60 125.6(3) . . ?
C61 C62 C63 124.4(3) . . ?
C61 C62 C78 118.1(3) . . ?
C63 C62 C78 117.1(3) . . ?
N8 C63 C62 124.1(3) . . ?
N8 C63 C64 109.7(3) . . ?
C62 C63 C64 125.1(3) . . ?
C65 C64 C63 106.9(3) . . ?
C65 C64 H64 126.6 . . ?
C63 C64 H64 126.6 . . ?
C64 C65 C66 107.3(3) . . ?
C64 C65 H65 126.4 . . ?
C66 C65 H65 126.4 . . ?
N8 C66 C67 124.2(3) . . ?
N8 C66 C65 109.9(3) . . ?
C67 C66 C65 125.9(3) . . ?
C68 C67 C66 123.9(3) . . ?
C68 C67 C91 116.6(3) . . ?
C66 C67 C91 119.2(3) . . ?
N9 C68 C67 126.0(3) . . ?
N9 C68 C69 109.7(3) . . ?
C67 C68 C69 124.3(3) . . ?
C70 C69 C68 107.9(3) . . ?
C70 C69 H69 126.1 . . ?
C68 C69 H69 126.1 . . ?
C69 C70 C71 106.4(3) . . ?
C69 C70 H70 126.8 . . ?
C71 C70 H70 126.8 . . ?
N9 C71 C72 125.0(3) . . ?
N9 C71 C70 109.4(3) . . ?
C72 C71 C70 124.9(3) . . ?
C71 C72 C73 124.0(4) . . ?
C71 C72 C84 116.8(3) . . ?
C73 C72 C84 118.3(3) . . ?
N10 C73 C72 124.4(3) . . ?
N10 C73 C74 108.9(3) . . ?
C72 C73 C74 126.3(4) . . ?
C75 C74 C73 107.2(3) . . ?
C75 C74 H74 126.4 . . ?
C73 C74 H74 126.4 . . ?
C74 C75 C76 107.9(3) . . ?
C74 C75 H75 126.0 . . ?
C76 C75 H75 126.0 . . ?
N10 C76 C77 126.1(3) . . ?
N10 C76 C75 109.3(3) . . ?
C77 C76 C75 124.6(3) . . ?
C76 C77 C58 124.2(3) . . ?
C76 C77 C106 117.5(3) . . ?
C58 C77 C106 118.3(3) . . ?
C83 C78 C79 118.8(3) . . ?
C83 C78 C62 120.9(4) . . ?
C79 C78 C62 120.3(3) . . ?
C80 C79 C78 120.9(4) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C81 C80 C79 118.4(4) . . ?
C81 C80 H80 120.8 . . ?
C79 C80 H80 120.8 . . ?
C82 C81 C80 122.2(4) . . ?
C82 C81 N11 119.5(4) . . ?
C80 C81 N11 118.2(4) . . ?
C81 C82 C83 118.8(4) . . ?
C81 C82 H82 120.6 . . ?
C83 C82 H82 120.6 . . ?
C78 C83 C82 120.9(4) . . ?
C78 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C89 C84 C85 118.9(4) . . ?
C89 C84 C72 122.3(4) . . ?
C85 C84 C72 118.8(3) . . ?
C86 C85 C84 120.4(4) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C85 C86 C87 117.2(4) . . ?
C85 C86 H86 121.4 . . ?
C87 C86 H86 121.4 . . ?
C88 C87 C86 123.1(4) . . ?
C88 C87 N12 119.4(4) . . ?
C86 C87 N12 117.4(4) . . ?
C87 C88 C89 118.1(4) . . ?
C87 C88 H88 121.0 . . ?
C89 C88 H88 121.0 . . ?
C84 C89 C88 122.2(4) . . ?
C84 C89 H89 118.9 . . ?
C88 C89 H89 118.9 . . ?
C95 C90 O7 118.0(3) . . ?
C95 C90 C91 119.5(3) . . ?
O7 C90 C91 122.2(3) . . ?
C92 C91 C90 118.9(3) . . ?
C92 C91 C67 123.0(3) . . ?
C90 C91 C67 118.1(3) . . ?
C91 C92 C93 122.3(4) . . ?
C91 C92 H92 118.9 . . ?
C93 C92 H92 118.9 . . ?
C94 C93 C92 117.2(4) . . ?
C94 C93 C96 122.9(4) . . ?
C92 C93 C96 119.8(4) . . ?
C93 C94 C95 121.8(4) . . ?
C93 C94 H94 119.1 . . ?
C95 C94 H94 119.1 . . ?
C90 C95 C94 120.3(4) . . ?
C90 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
C97 C96 C98 107.8(4) . . ?
C97 C96 C93 109.7(4) . . ?
C98 C96 C93 112.5(4) . . ?
C97 C96 C99 110.1(5) . . ?
C98 C96 C99 108.0(4) . . ?
C93 C96 C99 108.6(4) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O7 C100 C101 105.9(3) . . ?
O7 C100 H10A 110.5 . . ?
C101 C100 H10A 110.5 . . ?
O7 C100 H10B 110.5 . . ?
C101 C100 H10B 110.5 . . ?
H10A C100 H10B 108.7 . . ?
C100 C101 C102 112.0(4) . . ?
C100 C101 H10C 109.2 . . ?
C102 C101 H10C 109.2 . . ?
C100 C101 H10D 109.2 . . ?
C102 C101 H10D 109.2 . . ?
H10C C101 H10D 107.9 . . ?
C103 C102 C101 111.5(4) . . ?
C103 C102 H10E 109.3 . . ?
C101 C102 H10E 109.3 . . ?
C103 C102 H10F 109.3 . . ?
C101 C102 H10F 109.3 . . ?
H10E C102 H10F 108.0 . . ?
C102 C103 C104 111.6(4) . . ?
C102 C103 H10G 109.3 . . ?
C104 C103 H10G 109.3 . . ?
C102 C103 H10H 109.3 . . ?
C104 C103 H10H 109.3 . . ?
H10G C103 H10H 108.0 . . ?
O8 C104 C103 109.9(4) . . ?
O8 C104 H10I 109.7 . . ?
C103 C104 H10I 109.7 . . ?
O8 C104 H10J 109.7 . . ?
C103 C104 H10J 109.7 . . ?
H10I C104 H10J 108.2 . . ?
C110 C105 O8 117.8(4) . . ?
C110 C105 C106 118.5(4) . . ?
O8 C105 C106 123.4(4) . . ?
C107 C106 C105 118.1(3) . . ?
C107 C106 C77 122.0(3) . . ?
C105 C106 C77 119.9(3) . . ?
C108 C107 C106 122.6(4) . . ?
C108 C107 H107 118.7 . . ?
C106 C107 H107 118.7 . . ?
C109 C108 C107 117.5(3) . . ?
C109 C108 C111 121.5(3) . . ?
C107 C108 C111 121.0(4) . . ?
C110 C109 C108 121.2(4) . . ?
C110 C109 H109 119.4 . . ?
C108 C109 H109 119.4 . . ?
C109 C110 C105 122.1(4) . . ?
C109 C110 H110 119.0 . . ?
C105 C110 H110 119.0 . . ?
C112 C111 C113 111.4(4) . . ?
C112 C111 C114 109.0(4) . . ?
C113 C111 C114 107.1(4) . . ?
C112 C111 C108 108.1(4) . . ?
C113 C111 C108 109.0(3) . . ?
C114 C111 C108 112.3(4) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?

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
N4 Fe1 N1 C4 172.8(3) . . . . ?
N3 Fe1 N1 C4 -110.2(3) . . . . ?
N2 Fe1 N1 C4 -35.0(3) . . . . ?
Cl1 Fe1 N1 C4 72.1(3) . . . . ?
N4 Fe1 N1 C1 7.1(3) . . . . ?
N3 Fe1 N1 C1 84.0(4) . . . . ?
N2 Fe1 N1 C1 159.3(3) . . . . ?
Cl1 Fe1 N1 C1 -93.7(3) . . . . ?
N4 Fe1 N2 C9 -74.9(4) . . . . ?
N3 Fe1 N2 C9 -0.4(3) . . . . ?
N1 Fe1 N2 C9 -151.9(3) . . . . ?
Cl1 Fe1 N2 C9 105.0(3) . . . . ?
N4 Fe1 N2 C6 111.4(3) . . . . ?
N3 Fe1 N2 C6 -174.1(3) . . . . ?
N1 Fe1 N2 C6 34.5(3) . . . . ?
Cl1 Fe1 N2 C6 -68.7(3) . . . . ?
N4 Fe1 N3 C11 153.2(3) . . . . ?
N1 Fe1 N3 C11 75.7(4) . . . . ?
N2 Fe1 N3 C11 0.7(3) . . . . ?
Cl1 Fe1 N3 C11 -106.6(3) . . . . ?
N4 Fe1 N3 C14 -34.2(3) . . . . ?
N1 Fe1 N3 C14 -111.7(3) . . . . ?
N2 Fe1 N3 C14 173.3(3) . . . . ?
Cl1 Fe1 N3 C14 66.0(3) . . . . ?
N3 Fe1 N4 C19 -159.3(3) . . . . ?
N1 Fe1 N4 C19 -8.1(3) . . . . ?
N2 Fe1 N4 C19 -84.6(4) . . . . ?
Cl1 Fe1 N4 C19 95.5(3) . . . . ?
N3 Fe1 N4 C16 33.3(3) . . . . ?
N1 Fe1 N4 C16 -175.5(3) . . . . ?
N2 Fe1 N4 C16 108.0(3) . . . . ?
Cl1 Fe1 N4 C16 -71.9(3) . . . . ?
N9 Fe2 N7 C58 -85.7(4) . . . . ?
N8 Fe2 N7 C58 -162.2(3) . . . . ?
N10 Fe2 N7 C58 -9.1(3) . . . . ?
Cl2 Fe2 N7 C58 92.2(3) . . . . ?
N9 Fe2 N7 C61 110.0(3) . . . . ?
N8 Fe2 N7 C61 33.5(3) . . . . ?
N10 Fe2 N7 C61 -173.4(3) . . . . ?
Cl2 Fe2 N7 C61 -72.1(3) . . . . ?
N9 Fe2 N8 C66 1.8(3) . . . . ?
N7 Fe2 N8 C66 153.6(3) . . . . ?
N10 Fe2 N8 C66 75.5(4) . . . . ?
Cl2 Fe2 N8 C66 -105.0(3) . . . . ?
N9 Fe2 N8 C63 173.8(3) . . . . ?
N7 Fe2 N8 C63 -34.3(3) . . . . ?
N10 Fe2 N8 C63 -112.5(3) . . . . ?
Cl2 Fe2 N8 C63 67.0(3) . . . . ?
N7 Fe2 N9 C68 -77.0(4) . . . . ?
N8 Fe2 N9 C68 -0.6(3) . . . . ?
N10 Fe2 N9 C68 -154.2(3) . . . . ?
Cl2 Fe2 N9 C68 105.2(3) . . . . ?
N7 Fe2 N9 C71 108.5(3) . . . . ?
N8 Fe2 N9 C71 -175.1(3) . . . . ?
N10 Fe2 N9 C71 31.3(3) . . . . ?
Cl2 Fe2 N9 C71 -69.3(3) . . . . ?
N9 Fe2 N10 C76 162.1(3) . . . . ?
N7 Fe2 N10 C76 10.4(3) . . . . ?
N8 Fe2 N10 C76 88.1(4) . . . . ?
Cl2 Fe2 N10 C76 -91.4(3) . . . . ?
N9 Fe2 N10 C73 -33.7(3) . . . . ?
N7 Fe2 N10 C73 174.5(3) . . . . ?
N8 Fe2 N10 C73 -107.7(4) . . . . ?
Cl2 Fe2 N10 C73 72.8(3) . . . . ?
C4 N1 C1 C20 -176.9(4) . . . . ?
Fe1 N1 C1 C20 -9.2(5) . . . . ?
C4 N1 C1 C2 0.9(4) . . . . ?
Fe1 N1 C1 C2 168.6(3) . . . . ?
N1 C1 C2 C3 -3.4(5) . . . . ?
C20 C1 C2 C3 174.3(4) . . . . ?
C1 C2 C3 C4 4.4(4) . . . . ?
C1 N1 C4 C5 -170.0(3) . . . . ?
Fe1 N1 C4 C5 21.7(5) . . . . ?
C1 N1 C4 C3 1.9(4) . . . . ?
Fe1 N1 C4 C3 -166.4(2) . . . . ?
C2 C3 C4 N1 -4.1(4) . . . . ?
C2 C3 C4 C5 167.7(4) . . . . ?
N1 C4 C5 C6 7.3(6) . . . . ?
C3 C4 C5 C6 -163.3(4) . . . . ?
N1 C4 C5 C21 -178.1(3) . . . . ?
C3 C4 C5 C21 11.4(5) . . . . ?
C4 C5 C6 N2 -7.4(6) . . . . ?
C21 C5 C6 N2 177.9(3) . . . . ?
C4 C5 C6 C7 157.9(4) . . . . ?
C21 C5 C6 C7 -16.7(5) . . . . ?
C9 N2 C6 C5 164.0(3) . . . . ?
Fe1 N2 C6 C5 -21.2(5) . . . . ?
C9 N2 C6 C7 -3.4(4) . . . . ?
Fe1 N2 C6 C7 171.5(2) . . . . ?
C5 C6 C7 C8 -163.2(3) . . . . ?
N2 C6 C7 C8 4.1(4) . . . . ?
C6 C7 C8 C9 -3.2(4) . . . . ?
C6 N2 C9 C10 -179.4(3) . . . . ?
Fe1 N2 C9 C10 6.1(5) . . . . ?
C6 N2 C9 C8 1.4(4) . . . . ?
Fe1 N2 C9 C8 -173.0(2) . . . . ?
C7 C8 C9 N2 1.1(4) . . . . ?
C7 C8 C9 C10 -178.0(4) . . . . ?
N2 C9 C10 C11 -12.5(6) . . . . ?
C8 C9 C10 C11 166.5(4) . . . . ?
N2 C9 C10 C34 161.2(3) . . . . ?
C8 C9 C10 C34 -19.8(6) . . . . ?
C14 N3 C11 C10 179.6(3) . . . . ?
Fe1 N3 C11 C10 -6.7(5) . . . . ?
C14 N3 C11 C12 -2.8(4) . . . . ?
Fe1 N3 C11 C12 170.9(2) . . . . ?
C9 C10 C11 N3 12.9(6) . . . . ?
C34 C10 C11 N3 -161.1(3) . . . . ?
C9 C10 C11 C12 -164.4(4) . . . . ?
C34 C10 C11 C12 21.6(5) . . . . ?
N3 C11 C12 C13 -0.1(4) . . . . ?
C10 C11 C12 C13 177.6(3) . . . . ?
C11 C12 C13 C14 2.8(4) . . . . ?
C11 N3 C14 C15 -164.4(3) . . . . ?
Fe1 N3 C14 C15 21.6(5) . . . . ?
C11 N3 C14 C13 4.5(4) . . . . ?
Fe1 N3 C14 C13 -169.5(2) . . . . ?
C12 C13 C14 N3 -4.7(4) . . . . ?
C12 C13 C14 C15 164.0(4) . . . . ?
N3 C14 C15 C16 6.9(6) . . . . ?
C13 C14 C15 C16 -160.1(4) . . . . ?
N3 C14 C15 C27 173.1(3) . . . . ?
C13 C14 C15 C27 6.1(6) . . . . ?
C19 N4 C16 C15 170.5(4) . . . . ?
Fe1 N4 C16 C15 -19.9(5) . . . . ?
C19 N4 C16 C17 -3.1(4) . . . . ?
Fe1 N4 C16 C17 166.5(2) . . . . ?
C14 C15 C16 N4 -7.8(6) . . . . ?
C27 C15 C16 N4 -173.6(3) . . . . ?
C14 C15 C16 C17 164.7(4) . . . . ?
C27 C15 C16 C17 -1.1(6) . . . . ?
N4 C16 C17 C18 4.3(5) . . . . ?
C15 C16 C17 C18 -169.2(4) . . . . ?
C16 C17 C18 C19 -3.7(5) . . . . ?
C16 N4 C19 C20 -179.3(4) . . . . ?
Fe1 N4 C19 C20 11.5(6) . . . . ?
C16 N4 C19 C18 0.8(4) . . . . ?
Fe1 N4 C19 C18 -168.4(3) . . . . ?
C17 C18 C19 N4 1.9(5) . . . . ?
C17 C18 C19 C20 -178.0(4) . . . . ?
N1 C1 C20 C19 9.7(6) . . . . ?
C2 C1 C20 C19 -167.8(4) . . . . ?
N1 C1 C20 C49 -165.1(3) . . . . ?
C2 C1 C20 C49 17.4(6) . . . . ?
N4 C19 C20 C1 -11.0(6) . . . . ?
C18 C19 C20 C1 168.9(4) . . . . ?
N4 C19 C20 C49 164.0(4) . . . . ?
C18 C19 C20 C49 -16.1(6) . . . . ?
C6 C5 C21 C26 -66.6(4) . . . . ?
C4 C5 C21 C26 118.4(4) . . . . ?
C6 C5 C21 C22 113.9(4) . . . . ?
C4 C5 C21 C22 -61.1(5) . . . . ?
C26 C21 C22 C23 -3.7(5) . . . . ?
C5 C21 C22 C23 175.8(3) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C22 C23 C24 N5 179.7(3) . . . . ?
O3 N5 C24 C23 -9.8(5) . . . . ?
O4 N5 C24 C23 170.2(3) . . . . ?
O3 N5 C24 C25 168.9(3) . . . . ?
O4 N5 C24 C25 -11.1(5) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
N5 C24 C25 C26 -179.6(3) . . . . ?
C24 C25 C26 C21 -1.6(5) . . . . ?
C22 C21 C26 C25 3.9(5) . . . . ?
C5 C21 C26 C25 -175.7(3) . . . . ?
C14 C15 C27 C28 85.1(5) . . . . ?
C16 C15 C27 C28 -107.9(4) . . . . ?
C14 C15 C27 C32 -92.9(4) . . . . ?
C16 C15 C27 C32 74.1(5) . . . . ?
C32 C27 C28 C29 2.8(6) . . . . ?
C15 C27 C28 C29 -175.1(4) . . . . ?
C27 C28 C29 C30 -1.8(6) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C28 C29 C30 N6 179.2(4) . . . . ?
O6 N6 C30 C29 -12.1(5) . . . . ?
O5 N6 C30 C29 168.5(3) . . . . ?
O6 N6 C30 C31 167.4(4) . . . . ?
O5 N6 C30 C31 -12.0(5) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
N6 C30 C31 C32 -178.3(4) . . . . ?
C30 C31 C32 C27 -0.2(7) . . . . ?
C28 C27 C32 C31 -1.8(6) . . . . ?
C15 C27 C32 C31 176.2(4) . . . . ?
C43 O1 C33 C38 -119.3(4) . . . . ?
C43 O1 C33 C34 69.5(5) . . . . ?
C38 C33 C34 C35 -1.0(6) . . . . ?
O1 C33 C34 C35 170.0(3) . . . . ?
C38 C33 C34 C10 -180.0(4) . . . . ?
O1 C33 C34 C10 -9.0(6) . . . . ?
C9 C10 C34 C35 68.3(5) . . . . ?
C11 C10 C34 C35 -117.5(4) . . . . ?
C9 C10 C34 C33 -112.8(4) . . . . ?
C11 C10 C34 C33 61.4(5) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C10 C34 C35 C36 177.6(4) . . . . ?
C34 C35 C36 C37 2.8(6) . . . . ?
C34 C35 C36 C39 -174.5(4) . . . . ?
C35 C36 C37 C38 -2.1(6) . . . . ?
C39 C36 C37 C38 175.0(4) . . . . ?
C36 C37 C38 C33 0.0(7) . . . . ?
O1 C33 C38 C37 -169.8(4) . . . . ?
C34 C33 C38 C37 1.7(6) . . . . ?
C35 C36 C39 C40 -53.0(6) . . . . ?
C37 C36 C39 C40 130.0(5) . . . . ?
C35 C36 C39 C42 67.0(5) . . . . ?
C37 C36 C39 C42 -110.0(5) . . . . ?
C35 C36 C39 C41 -174.8(4) . . . . ?
C37 C36 C39 C41 8.2(6) . . . . ?
C33 O1 C43 C44 -159.2(3) . . . . ?
O1 C43 C44 C45 -176.3(3) . . . . ?
C43 C44 C45 C46 -179.4(3) . . . . ?
C44 C45 C46 C47 177.0(4) . . . . ?
C48 O2 C47 C46 -146.0(4) . . . . ?
C45 C46 C47 O2 -56.1(5) . . . . ?
C47 O2 C48 C49 142.5(4) . . . . ?
C47 O2 C48 C53 -39.9(7) . . . . ?
O2 C48 C49 C50 174.6(4) . . . . ?
C53 C48 C49 C50 -3.2(6) . . . . ?
O2 C48 C49 C20 -5.2(5) . . . . ?
C53 C48 C49 C20 177.0(4) . . . . ?
C1 C20 C49 C48 103.5(4) . . . . ?
C19 C20 C49 C48 -71.7(5) . . . . ?
C1 C20 C49 C50 -76.3(5) . . . . ?
C19 C20 C49 C50 108.5(4) . . . . ?
C48 C49 C50 C51 2.3(6) . . . . ?
C20 C49 C50 C51 -177.9(3) . . . . ?
C49 C50 C51 C52 0.7(6) . . . . ?
C49 C50 C51 C54 178.7(4) . . . . ?
C50 C51 C52 C53 -2.6(7) . . . . ?
C54 C51 C52 C53 179.4(4) . . . . ?
C49 C48 C53 C52 1.3(7) . . . . ?
O2 C48 C53 C52 -176.2(4) . . . . ?
C51 C52 C53 C48 1.7(7) . . . . ?
C52 C51 C54 C56 -144.6(9) . . . . ?
C50 C51 C54 C56 37.4(9) . . . . ?
C52 C51 C54 C57' -51.6(12) . . . . ?
C50 C51 C54 C57' 130.5(11) . . . . ?
C52 C51 C54 C55 90.0(8) . . . . ?
C50 C51 C54 C55 -87.9(8) . . . . ?
C52 C51 C54 C55' 72.6(9) . . . . ?
C50 C51 C54 C55' -105.3(8) . . . . ?
C52 C51 C54 C57 -24.7(8) . . . . ?
C50 C51 C54 C57 157.4(7) . . . . ?
C52 C51 C54 C56' -171.6(9) . . . . ?
C50 C51 C54 C56' 10.5(9) . . . . ?
C61 N7 C58 C77 176.8(3) . . . . ?
Fe2 N7 C58 C77 10.4(5) . . . . ?
C61 N7 C58 C59 -1.2(4) . . . . ?
Fe2 N7 C58 C59 -167.6(3) . . . . ?
N7 C58 C59 C60 3.2(5) . . . . ?
C77 C58 C59 C60 -174.8(4) . . . . ?
C58 C59 C60 C61 -3.8(5) . . . . ?
C58 N7 C61 C62 172.7(3) . . . . ?
Fe2 N7 C61 C62 -20.2(5) . . . . ?
C58 N7 C61 C60 -1.2(4) . . . . ?
Fe2 N7 C61 C60 165.9(3) . . . . ?
C59 C60 C61 N7 3.2(5) . . . . ?
C59 C60 C61 C62 -170.6(4) . . . . ?
N7 C61 C62 C63 -7.3(6) . . . . ?
C60 C61 C62 C63 165.6(4) . . . . ?
N7 C61 C62 C78 179.4(3) . . . . ?
C60 C61 C62 C78 -7.7(5) . . . . ?
C66 N8 C63 C62 -164.6(3) . . . . ?
Fe2 N8 C63 C62 21.8(5) . . . . ?
C66 N8 C63 C64 3.7(4) . . . . ?
Fe2 N8 C63 C64 -170.0(3) . . . . ?
C61 C62 C63 N8 6.5(6) . . . . ?
C78 C62 C63 N8 179.8(3) . . . . ?
C61 C62 C63 C64 -160.0(4) . . . . ?
C78 C62 C63 C64 13.4(5) . . . . ?
N8 C63 C64 C65 -4.5(4) . . . . ?
C62 C63 C64 C65 163.6(4) . . . . ?
C63 C64 C65 C66 3.5(5) . . . . ?
C63 N8 C66 C67 178.9(4) . . . . ?
Fe2 N8 C66 C67 -8.0(5) . . . . ?
C63 N8 C66 C65 -1.5(4) . . . . ?
Fe2 N8 C66 C65 171.7(3) . . . . ?
C64 C65 C66 N8 -1.3(5) . . . . ?
C64 C65 C66 C67 178.3(4) . . . . ?
N8 C66 C67 C68 13.2(6) . . . . ?
C65 C66 C67 C68 -166.4(4) . . . . ?
N8 C66 C67 C91 -161.1(3) . . . . ?
C65 C66 C67 C91 19.3(6) . . . . ?
C71 N9 C68 C67 -179.0(4) . . . . ?
Fe2 N9 C68 C67 5.7(5) . . . . ?
C71 N9 C68 C69 1.3(4) . . . . ?
Fe2 N9 C68 C69 -174.0(3) . . . . ?
C66 C67 C68 N9 -12.2(6) . . . . ?
C91 C67 C68 N9 162.2(3) . . . . ?
C66 C67 C68 C69 167.4(4) . . . . ?
C91 C67 C68 C69 -18.1(6) . . . . ?
N9 C68 C69 C70 1.7(4) . . . . ?
C67 C68 C69 C70 -178.0(4) . . . . ?
C68 C69 C70 C71 -3.8(4) . . . . ?
C68 N9 C71 C72 166.6(4) . . . . ?
Fe2 N9 C71 C72 -17.9(5) . . . . ?
C68 N9 C71 C70 -3.7(4) . . . . ?
Fe2 N9 C71 C70 171.8(2) . . . . ?
C69 C70 C71 N9 4.8(4) . . . . ?
C69 C70 C71 C72 -165.5(4) . . . . ?
N9 C71 C72 C73 -7.8(6) . . . . ?
C70 C71 C72 C73 161.0(4) . . . . ?
N9 C71 C72 C84 -176.8(3) . . . . ?
C70 C71 C72 C84 -8.0(6) . . . . ?
C76 N10 C73 C72 -170.4(4) . . . . ?
Fe2 N10 C73 C72 22.8(5) . . . . ?
C76 N10 C73 C74 2.8(4) . . . . ?
Fe2 N10 C73 C74 -164.1(3) . . . . ?
C71 C72 C73 N10 5.2(6) . . . . ?
C84 C72 C73 N10 174.0(3) . . . . ?
C71 C72 C73 C74 -166.7(4) . . . . ?
C84 C72 C73 C74 2.1(6) . . . . ?
N10 C73 C74 C75 -4.0(5) . . . . ?
C72 C73 C74 C75 169.0(4) . . . . ?
C73 C74 C75 C76 3.5(5) . . . . ?
C73 N10 C76 C77 -179.9(4) . . . . ?
Fe2 N10 C76 C77 -13.5(6) . . . . ?
C73 N10 C76 C75 -0.7(4) . . . . ?
Fe2 N10 C76 C75 165.8(3) . . . . ?
C74 C75 C76 N10 -1.8(5) . . . . ?
C74 C75 C76 C77 177.4(4) . . . . ?
N10 C76 C77 C58 11.2(6) . . . . ?
C75 C76 C77 C58 -168.0(4) . . . . ?
N10 C76 C77 C106 -168.4(4) . . . . ?
C75 C76 C77 C106 12.5(6) . . . . ?
N7 C58 C77 C76 -9.5(6) . . . . ?
C59 C58 C77 C76 168.2(4) . . . . ?
N7 C58 C77 C106 170.0(3) . . . . ?
C59 C58 C77 C106 -12.3(6) . . . . ?
C61 C62 C78 C83 -120.0(4) . . . . ?
C63 C62 C78 C83 66.2(5) . . . . ?
C61 C62 C78 C79 60.2(5) . . . . ?
C63 C62 C78 C79 -113.6(4) . . . . ?
C83 C78 C79 C80 1.7(5) . . . . ?
C62 C78 C79 C80 -178.5(3) . . . . ?
C78 C79 C80 C81 0.3(6) . . . . ?
C79 C80 C81 C82 -2.2(6) . . . . ?
C79 C80 C81 N11 -179.6(3) . . . . ?
O9 N11 C81 C82 -176.2(3) . . . . ?
O10 N11 C81 C82 3.9(5) . . . . ?
O9 N11 C81 C80 1.3(5) . . . . ?
O10 N11 C81 C80 -178.6(4) . . . . ?
C80 C81 C82 C83 2.0(6) . . . . ?
N11 C81 C82 C83 179.4(3) . . . . ?
C79 C78 C83 C82 -1.9(5) . . . . ?
C62 C78 C83 C82 178.3(3) . . . . ?
C81 C82 C83 C78 0.1(6) . . . . ?
C71 C72 C84 C89 -74.7(5) . . . . ?
C73 C72 C84 C89 115.7(5) . . . . ?
C71 C72 C84 C85 104.5(4) . . . . ?
C73 C72 C84 C85 -65.2(5) . . . . ?
C89 C84 C85 C86 2.5(6) . . . . ?
C72 C84 C85 C86 -176.7(4) . . . . ?
C84 C85 C86 C87 -0.8(6) . . . . ?
C85 C86 C87 C88 -2.1(6) . . . . ?
C85 C86 C87 N12 178.6(3) . . . . ?
O12 N12 C87 C88 3.4(5) . . . . ?
O11 N12 C87 C88 -176.3(4) . . . . ?
O12 N12 C87 C86 -177.3(3) . . . . ?
O11 N12 C87 C86 3.0(5) . . . . ?
C86 C87 C88 C89 3.1(7) . . . . ?
N12 C87 C88 C89 -177.7(4) . . . . ?
C85 C84 C89 C88 -1.6(7) . . . . ?
C72 C84 C89 C88 177.6(4) . . . . ?
C87 C88 C89 C84 -1.2(7) . . . . ?
C100 O7 C90 C95 115.5(4) . . . . ?
C100 O7 C90 C91 -70.5(5) . . . . ?
C95 C90 C91 C92 1.2(6) . . . . ?
O7 C90 C91 C92 -172.7(4) . . . . ?
C95 C90 C91 C67 179.6(4) . . . . ?
O7 C90 C91 C67 5.7(6) . . . . ?
C68 C67 C91 C92 113.9(4) . . . . ?
C66 C67 C91 C92 -71.3(5) . . . . ?
C68 C67 C91 C90 -64.4(5) . . . . ?
C66 C67 C91 C90 110.3(4) . . . . ?
C90 C91 C92 C93 0.1(6) . . . . ?
C67 C91 C92 C93 -178.2(4) . . . . ?
C91 C92 C93 C94 -0.6(6) . . . . ?
C91 C92 C93 C96 177.5(4) . . . . ?
C92 C93 C94 C95 -0.2(7) . . . . ?
C96 C93 C94 C95 -178.3(4) . . . . ?
O7 C90 C95 C94 172.1(4) . . . . ?
C91 C90 C95 C94 -2.1(6) . . . . ?
C93 C94 C95 C90 1.6(7) . . . . ?
C94 C93 C96 C97 -126.4(5) . . . . ?
C92 C93 C96 C97 55.6(6) . . . . ?
C94 C93 C96 C98 -6.4(7) . . . . ?
C92 C93 C96 C98 175.6(4) . . . . ?
C94 C93 C96 C99 113.2(5) . . . . ?
C92 C93 C96 C99 -64.8(5) . . . . ?
C90 O7 C100 C101 160.3(3) . . . . ?
O7 C100 C101 C102 -174.9(3) . . . . ?
C100 C101 C102 C103 172.8(3) . . . . ?
C101 C102 C103 C104 -167.7(4) . . . . ?
C105 O8 C104 C103 -149.6(4) . . . . ?
C102 C103 C104 O8 169.4(3) . . . . ?
C104 O8 C105 C110 -122.1(4) . . . . ?
C104 O8 C105 C106 63.1(5) . . . . ?
C110 C105 C106 C107 -1.8(6) . . . . ?
O8 C105 C106 C107 172.9(4) . . . . ?
C110 C105 C106 C77 179.0(4) . . . . ?
O8 C105 C106 C77 -6.3(6) . . . . ?
C76 C77 C106 C107 -110.5(4) . . . . ?
C58 C77 C106 C107 69.9(5) . . . . ?
C76 C77 C106 C105 68.7(5) . . . . ?
C58 C77 C106 C105 -110.9(4) . . . . ?
C105 C106 C107 C108 0.4(6) . . . . ?
C77 C106 C107 C108 179.6(3) . . . . ?
C106 C107 C108 C109 1.4(6) . . . . ?
C106 C107 C108 C111 -178.3(4) . . . . ?
C107 C108 C109 C110 -1.9(6) . . . . ?
C111 C108 C109 C110 177.9(4) . . . . ?
C108 C109 C110 C105 0.5(7) . . . . ?
O8 C105 C110 C109 -173.6(4) . . . . ?
C106 C105 C110 C109 1.4(6) . . . . ?
C109 C108 C111 C112 65.8(5) . . . . ?
C107 C108 C111 C112 -114.4(4) . . . . ?
C109 C108 C111 C113 -55.4(6) . . . . ?
C107 C108 C111 C113 124.4(4) . . . . ?
C109 C108 C111 C114 -173.9(4) . . . . ?
C107 C108 C111 C114 5.9(5) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 -0.003 0.427 1532 660 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        67.75
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.165
####################################################################### 
# 
# 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_L7TtPPFe
_database_code_depnum_ccdc_archive 'CCDC 930166'
_audit_update_record             
;
2013-03-20 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
#TrackingRef '18689_web_deposit_cif_file_4_ZaichunZhou_1363770338.L7TtPPFe.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H54 Cl Fe N6 O6'
_chemical_formula_sum            'C59 H54 Cl Fe N6 O6'
_chemical_formula_weight         1034.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   14.0827(12)
_cell_length_b                   16.3185(17)
_cell_length_c                   16.6591(18)
_cell_angle_alpha                62.671(12)
_cell_angle_beta                 75.00(2)
_cell_angle_gamma                71.377(19)
_cell_volume                     3194.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4124
_cell_measurement_theta_min      27.50
_cell_measurement_theta_max      72.80

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1082
_exptl_absorpt_coefficient_mu    2.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_T_max  0.8155
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn944 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.11
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            41541
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         72.88
_reflns_number_total             12139
_reflns_number_gt                9208
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

_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)+(0.1466P)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     SHELXL
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12139
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2225
_refine_ls_wR_factor_gt          0.2092
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.16793(3) 0.63161(3) 0.08388(3) 0.03969(16) Uani 1 1 d . . .
Cl1 Cl 0.00155(6) 0.68808(5) 0.09795(5) 0.0524(2) Uani 1 1 d . . .
O1 O 0.4292(2) 0.65526(18) -0.20746(16) 0.0600(6) Uani 1 1 d . . .
O2 O 0.43146(19) 0.49351(18) 0.31009(16) 0.0567(6) Uani 1 1 d . . .
O3 O 0.1387(2) -0.01787(18) 0.2325(2) 0.0746(8) Uani 1 1 d . . .
O4 O 0.0111(3) 0.0579(2) 0.1566(3) 0.0866(9) Uani 1 1 d . . .
O5 O 0.2619(2) 1.25893(18) -0.0651(2) 0.0765(8) Uani 1 1 d . . .
O6 O 0.4029(3) 1.1797(2) -0.0127(3) 0.0973(11) Uani 1 1 d . . .
N1 N 0.22001(19) 0.73977(16) -0.02932(15) 0.0414(5) Uani 1 1 d . . .
N2 N 0.18712(19) 0.56206(16) 0.00211(15) 0.0414(5) Uani 1 1 d . . .
N3 N 0.1869(2) 0.49860(16) 0.19123(15) 0.0415(5) Uani 1 1 d . . .
N4 N 0.2184(2) 0.67764(17) 0.15893(16) 0.0443(5) Uani 1 1 d . . .
N5 N 0.0826(3) 0.0559(2) 0.1878(2) 0.0593(7) Uani 1 1 d . . .
N6 N 0.3218(3) 1.1843(2) -0.0309(2) 0.0616(8) Uani 1 1 d . . .
C1 C 0.2312(2) 0.8221(2) -0.0322(2) 0.0448(6) Uani 1 1 d . . .
C2 C 0.2535(3) 0.8861(2) -0.1256(2) 0.0491(7) Uani 1 1 d . . .
H2 H 0.2643 0.9476 -0.1464 0.059 Uiso 1 1 calc R . .
C3 C 0.2562(3) 0.8419(2) -0.1781(2) 0.0498(7) Uani 1 1 d . . .
H3 H 0.2694 0.8668 -0.2427 0.060 Uiso 1 1 calc R . .
C4 C 0.2355(2) 0.7510(2) -0.11851(18) 0.0443(6) Uani 1 1 d . . .
C5 C 0.2325(2) 0.6851(2) -0.14829(19) 0.0433(6) Uani 1 1 d . . .
C6 C 0.2064(2) 0.5980(2) -0.09176(19) 0.0441(6) Uani 1 1 d . . .
C7 C 0.1957(3) 0.5335(2) -0.1222(2) 0.0491(7) Uani 1 1 d . . .
H7 H 0.2055 0.5418 -0.1838 0.059 Uiso 1 1 calc R . .
C8 C 0.1692(3) 0.4586(2) -0.0485(2) 0.0490(7) Uani 1 1 d . . .
H8 H 0.1564 0.4047 -0.0483 0.059 Uiso 1 1 calc R . .
C9 C 0.1642(2) 0.4761(2) 0.03002(19) 0.0424(6) Uani 1 1 d . . .
C10 C 0.1521(2) 0.4091(2) 0.1210(2) 0.0429(6) Uani 1 1 d . . .
C11 C 0.1639(2) 0.42016(19) 0.19597(19) 0.0435(6) Uani 1 1 d . . .
C12 C 0.1643(3) 0.3492(2) 0.2878(2) 0.0468(7) Uani 1 1 d . . .
H12 H 0.1476 0.2899 0.3102 0.056 Uiso 1 1 calc R . .
C13 C 0.1929(3) 0.3821(2) 0.3366(2) 0.0481(7) Uani 1 1 d . . .
H13 H 0.2026 0.3491 0.3990 0.058 Uiso 1 1 calc R . .
C14 C 0.2059(2) 0.4760(2) 0.27677(19) 0.0429(6) Uani 1 1 d . . .
C15 C 0.2308(2) 0.5346(2) 0.30322(19) 0.0431(6) Uani 1 1 d . . .
C16 C 0.2296(2) 0.6305(2) 0.24858(19) 0.0446(6) Uani 1 1 d . . .
C17 C 0.2419(3) 0.6940(2) 0.2818(2) 0.0516(7) Uani 1 1 d . . .
H17 H 0.2513 0.6785 0.3420 0.062 Uiso 1 1 calc R . .
C18 C 0.2375(3) 0.7788(2) 0.2107(2) 0.0529(7) Uani 1 1 d . . .
H18 H 0.2415 0.8353 0.2118 0.064 Uiso 1 1 calc R . .
C19 C 0.2256(2) 0.7689(2) 0.1326(2) 0.0451(6) Uani 1 1 d . . .
C20 C 0.2316(2) 0.8366(2) 0.0436(2) 0.0471(7) Uani 1 1 d . . .
C21 C 0.2670(3) 0.7076(2) -0.2467(2) 0.0495(7) Uani 1 1 d . . .
C22 C 0.3697(3) 0.6963(2) -0.2749(2) 0.0553(8) Uani 1 1 d . . .
C23 C 0.4053(4) 0.7240(3) -0.3679(2) 0.0709(10) Uani 1 1 d . . .
H23 H 0.4758 0.7160 -0.3884 0.085 Uiso 1 1 calc R . .
C24 C 0.3375(4) 0.7628(3) -0.4290(2) 0.0773(12) Uani 1 1 d . . .
H24 H 0.3629 0.7820 -0.4920 0.093 Uiso 1 1 calc R . .
C25 C 0.2336(4) 0.7757(3) -0.4039(2) 0.0698(11) Uani 1 1 d . . .
C26 C 0.1991(3) 0.7463(2) -0.3099(2) 0.0595(9) Uani 1 1 d . . .
H26 H 0.1286 0.7530 -0.2892 0.071 Uiso 1 1 calc R . .
C27 C 0.1591(4) 0.8226(4) -0.4742(3) 0.0946(17) Uani 1 1 d . . .
C28 C 0.1649(7) 0.9304(4) -0.5278(4) 0.131(3) Uani 1 1 d . . .
H28A H 0.1264 0.9608 -0.5796 0.197 Uiso 1 1 calc R . .
H28B H 0.2356 0.9341 -0.5501 0.197 Uiso 1 1 calc R . .
H28C H 0.1362 0.9628 -0.4869 0.197 Uiso 1 1 calc R . .
C29 C 0.0519(5) 0.8188(6) -0.4310(4) 0.137(3) Uani 1 1 d . . .
H29A H 0.0079 0.8482 -0.4788 0.205 Uiso 1 1 calc R . .
H29B H 0.0299 0.8532 -0.3917 0.205 Uiso 1 1 calc R . .
H29C H 0.0478 0.7525 -0.3944 0.205 Uiso 1 1 calc R . .
C30 C 0.1940(5) 0.7780(5) -0.5417(3) 0.1048(18) Uani 1 1 d . . .
H30A H 0.1787 0.7153 -0.5135 0.157 Uiso 1 1 calc R . .
H30B H 0.2671 0.7713 -0.5601 0.157 Uiso 1 1 calc R . .
H30C H 0.1589 0.8184 -0.5955 0.157 Uiso 1 1 calc R . .
C31 C 0.5248(3) 0.6779(3) -0.2254(3) 0.0691(10) Uani 1 1 d . . .
H31A H 0.5162 0.7475 -0.2510 0.083 Uiso 1 1 calc R . .
H31B H 0.5714 0.6542 -0.2699 0.083 Uiso 1 1 calc R . .
C32 C 0.5672(3) 0.6308(4) -0.1356(3) 0.0726(11) Uani 1 1 d . . .
H32A H 0.6308 0.6503 -0.1464 0.087 Uiso 1 1 calc R . .
H32B H 0.5852 0.5613 -0.1172 0.087 Uiso 1 1 calc R . .
C33 C 0.5003(3) 0.6504(3) -0.0554(3) 0.0612(8) Uani 1 1 d . . .
H33A H 0.4776 0.7199 -0.0738 0.073 Uiso 1 1 calc R . .
H33B H 0.4395 0.6251 -0.0392 0.073 Uiso 1 1 calc R . .
C34 C 0.5548(3) 0.6062(3) 0.0274(3) 0.0598(8) Uani 1 1 d . . .
H34A H 0.5859 0.5387 0.0392 0.072 Uiso 1 1 calc R . .
H34B H 0.6104 0.6377 0.0122 0.072 Uiso 1 1 calc R . .
C35 C 0.4919(3) 0.6104(3) 0.1144(3) 0.0629(9) Uani 1 1 d . . .
H35A H 0.4377 0.5764 0.1320 0.076 Uiso 1 1 calc R . .
H35B H 0.4593 0.6775 0.1034 0.076 Uiso 1 1 calc R . .
C36 C 0.5539(3) 0.5671(3) 0.1920(3) 0.0685(10) Uani 1 1 d . . .
H36A H 0.5955 0.5044 0.1949 0.082 Uiso 1 1 calc R . .
H36B H 0.6010 0.6075 0.1771 0.082 Uiso 1 1 calc R . .
C37 C 0.4984(3) 0.5539(3) 0.2839(3) 0.0694(10) Uani 1 1 d . . .
H37A H 0.5471 0.5254 0.3284 0.083 Uiso 1 1 calc R . .
H37B H 0.4593 0.6162 0.2838 0.083 Uiso 1 1 calc R . .
C38 C 0.3712(3) 0.4789(2) 0.3911(2) 0.0526(7) Uani 1 1 d . . .
C39 C 0.2683(2) 0.4943(2) 0.3933(2) 0.0472(7) Uani 1 1 d . . .
C40 C 0.2046(3) 0.4779(2) 0.4751(2) 0.0511(7) Uani 1 1 d . . .
H40 H 0.1340 0.4896 0.4752 0.061 Uiso 1 1 calc R . .
C41 C 0.2416(3) 0.4445(3) 0.5578(2) 0.0594(9) Uani 1 1 d . . .
C42 C 0.3443(3) 0.4290(3) 0.5538(3) 0.0686(10) Uani 1 1 d . . .
H42 H 0.3711 0.4067 0.6089 0.082 Uiso 1 1 calc R . .
C43 C 0.4106(3) 0.4441(3) 0.4733(3) 0.0671(10) Uani 1 1 d . . .
H43 H 0.4813 0.4313 0.4737 0.080 Uiso 1 1 calc R . .
C44 C 0.1728(3) 0.4260(4) 0.6477(3) 0.0746(12) Uani 1 1 d . . .
C45 C 0.1832(8) 0.4799(11) 0.6928(7) 0.227(7) Uani 1 1 d . . .
H45A H 0.1575 0.4513 0.7577 0.341 Uiso 1 1 calc R . .
H45B H 0.1445 0.5455 0.6652 0.341 Uiso 1 1 calc R . .
H45C H 0.2547 0.4791 0.6859 0.341 Uiso 1 1 calc R . .
C46 C 0.2085(5) 0.3199(5) 0.7103(4) 0.120(2) Uani 1 1 d . . .
H46A H 0.2710 0.3102 0.7324 0.179 Uiso 1 1 calc R . .
H46B H 0.2210 0.2815 0.6758 0.179 Uiso 1 1 calc R . .
H46C H 0.1561 0.3008 0.7623 0.179 Uiso 1 1 calc R . .
C47 C 0.0626(3) 0.4423(4) 0.6397(3) 0.0749(11) Uani 1 1 d . . .
H47A H 0.0233 0.4242 0.7005 0.112 Uiso 1 1 calc R . .
H47B H 0.0572 0.4037 0.6109 0.112 Uiso 1 1 calc R . .
H47C H 0.0361 0.5095 0.6024 0.112 Uiso 1 1 calc R . .
C48 C 0.1346(2) 0.3170(2) 0.13694(19) 0.0446(6) Uani 1 1 d . . .
C49 C 0.0493(3) 0.3140(2) 0.1128(2) 0.0493(7) Uani 1 1 d . . .
H49 H 0.0018 0.3715 0.0851 0.059 Uiso 1 1 calc R . .
C50 C 0.0319(3) 0.2289(2) 0.1282(2) 0.0517(7) Uani 1 1 d . . .
H50 H -0.0265 0.2272 0.1110 0.062 Uiso 1 1 calc R . .
C51 C 0.1025(3) 0.1458(2) 0.1695(2) 0.0493(7) Uani 1 1 d . . .
C52 C 0.1895(3) 0.1455(2) 0.1933(2) 0.0528(7) Uani 1 1 d . . .
H52 H 0.2371 0.0878 0.2205 0.063 Uiso 1 1 calc R . .
C53 C 0.2054(3) 0.2319(2) 0.1762(2) 0.0512(7) Uani 1 1 d . . .
H53 H 0.2652 0.2335 0.1914 0.061 Uiso 1 1 calc R . .
C54 C 0.2517(3) 0.9286(2) 0.0272(2) 0.0483(7) Uani 1 1 d . . .
C55 C 0.3416(3) 0.9278(2) 0.0483(2) 0.0530(7) Uani 1 1 d . . .
H55 H 0.3886 0.8691 0.0739 0.064 Uiso 1 1 calc R . .
C56 C 0.3634(3) 1.0105(2) 0.0326(3) 0.0580(8) Uani 1 1 d . . .
H56 H 0.4231 1.0095 0.0500 0.070 Uiso 1 1 calc R . .
C57 C 0.2961(3) 1.0956(2) -0.0090(2) 0.0517(7) Uani 1 1 d . . .
C58 C 0.2056(3) 1.1005(2) -0.0309(2) 0.0535(7) Uani 1 1 d . . .
H58 H 0.1596 1.1594 -0.0577 0.064 Uiso 1 1 calc R . .
C59 C 0.1849(3) 1.0142(2) -0.0116(2) 0.0497(7) Uani 1 1 d . . .
H59 H 0.1234 1.0147 -0.0255 0.060 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 N2 2.061(2) . ?
Fe1 N1 2.065(2) . ?
Fe1 N3 2.072(2) . ?
Fe1 N4 2.072(2) . ?
Fe1 Cl1 2.2202(9) . ?
O1 C22 1.360(4) . ?
O1 C31 1.431(5) . ?
O2 C38 1.357(4) . ?
O2 C37 1.427(4) . ?
O3 N5 1.225(4) . ?
O4 N5 1.233(4) . ?
O5 N6 1.214(4) . ?
O6 N6 1.226(5) . ?
N1 C4 1.377(4) . ?
N1 C1 1.379(4) . ?
N2 C9 1.378(4) . ?
N2 C6 1.379(4) . ?
N3 C14 1.375(4) . ?
N3 C11 1.381(4) . ?
N4 C16 1.355(4) . ?
N4 C19 1.377(4) . ?
N5 C51 1.459(4) . ?
N6 C57 1.463(4) . ?
C1 C20 1.389(4) . ?
C1 C2 1.440(4) . ?
C2 C3 1.353(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.431(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C5 C6 1.403(4) . ?
C5 C21 1.486(4) . ?
C6 C7 1.419(4) . ?
C7 C8 1.348(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.442(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(4) . ?
C10 C11 1.398(4) . ?
C10 C48 1.491(4) . ?
C11 C12 1.433(4) . ?
C12 C13 1.347(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.435(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C15 C16 1.401(4) . ?
C15 C39 1.498(4) . ?
C16 C17 1.449(4) . ?
C17 C18 1.342(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.438(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C20 C54 1.506(4) . ?
C21 C22 1.380(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.398(5) . ?
C23 C24 1.370(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(5) . ?
C25 C27 1.534(6) . ?
C26 H26 0.9500 . ?
C27 C29 1.503(10) . ?
C27 C30 1.509(7) . ?
C27 C28 1.583(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.517(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.525(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.513(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.510(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.512(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.477(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.383(5) . ?
C38 C43 1.409(5) . ?
C39 C40 1.386(4) . ?
C40 C41 1.402(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(6) . ?
C41 C44 1.515(5) . ?
C42 C43 1.388(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.450(9) . ?
C44 C47 1.520(6) . ?
C44 C46 1.548(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.383(5) . ?
C48 C53 1.404(4) . ?
C49 C50 1.384(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(5) . ?
C52 C53 1.385(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.377(5) . ?
C54 C55 1.394(5) . ?
C55 C56 1.372(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(5) . ?
C58 C59 1.404(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 88.13(9) . . ?
N2 Fe1 N3 86.34(9) . . ?
N1 Fe1 N3 153.47(10) . . ?
N2 Fe1 N4 154.02(10) . . ?
N1 Fe1 N4 85.73(10) . . ?
N3 Fe1 N4 87.97(10) . . ?
N2 Fe1 Cl1 101.67(8) . . ?
N1 Fe1 Cl1 103.35(8) . . ?
N3 Fe1 Cl1 103.18(8) . . ?
N4 Fe1 Cl1 104.31(8) . . ?
C22 O1 C31 119.7(3) . . ?
C38 O2 C37 117.0(3) . . ?
C4 N1 C1 106.2(2) . . ?
C4 N1 Fe1 126.69(19) . . ?
C1 N1 Fe1 126.46(19) . . ?
C9 N2 C6 106.0(2) . . ?
C9 N2 Fe1 125.45(18) . . ?
C6 N2 Fe1 127.57(19) . . ?
C14 N3 C11 106.4(2) . . ?
C14 N3 Fe1 126.71(19) . . ?
C11 N3 Fe1 125.81(19) . . ?
C16 N4 C19 106.7(2) . . ?
C16 N4 Fe1 126.36(19) . . ?
C19 N4 Fe1 125.6(2) . . ?
O3 N5 O4 123.3(3) . . ?
O3 N5 C51 118.3(3) . . ?
O4 N5 C51 118.4(3) . . ?
O5 N6 O6 122.9(3) . . ?
O5 N6 C57 118.9(3) . . ?
O6 N6 C57 118.1(3) . . ?
N1 C1 C20 124.9(3) . . ?
N1 C1 C2 109.6(3) . . ?
C20 C1 C2 125.2(3) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 126.3(3) . . ?
N1 C4 C3 109.8(2) . . ?
C5 C4 C3 123.9(3) . . ?
C4 C5 C6 125.0(3) . . ?
C4 C5 C21 116.0(3) . . ?
C6 C5 C21 118.8(3) . . ?
N2 C6 C5 125.0(3) . . ?
N2 C6 C7 109.7(3) . . ?
C5 C6 C7 125.4(3) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 C9 106.5(3) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C10 125.4(2) . . ?
N2 C9 C8 109.6(2) . . ?
C10 C9 C8 124.4(3) . . ?
C11 C10 C9 124.2(3) . . ?
C11 C10 C48 118.1(2) . . ?
C9 C10 C48 117.4(2) . . ?
N3 C11 C10 124.8(3) . . ?
N3 C11 C12 109.1(2) . . ?
C10 C11 C12 125.8(3) . . ?
C13 C12 C11 107.6(3) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 107.3(3) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 126.1(3) . . ?
N3 C14 C13 109.5(2) . . ?
C15 C14 C13 124.4(3) . . ?
C14 C15 C16 124.3(3) . . ?
C14 C15 C39 119.7(3) . . ?
C16 C15 C39 115.8(3) . . ?
N4 C16 C15 126.6(3) . . ?
N4 C16 C17 110.0(3) . . ?
C15 C16 C17 123.4(3) . . ?
C18 C17 C16 106.4(3) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 C19 107.8(3) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
N4 C19 C20 125.0(3) . . ?
N4 C19 C18 109.0(3) . . ?
C20 C19 C18 125.7(3) . . ?
C19 C20 C1 124.9(3) . . ?
C19 C20 C54 117.1(3) . . ?
C1 C20 C54 117.6(3) . . ?
C22 C21 C26 120.7(3) . . ?
C22 C21 C5 117.1(3) . . ?
C26 C21 C5 122.0(3) . . ?
O1 C22 C21 115.8(3) . . ?
O1 C22 C23 125.0(4) . . ?
C21 C22 C23 119.2(4) . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 123.5(3) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C24 C25 C26 116.4(4) . . ?
C24 C25 C27 122.4(4) . . ?
C26 C25 C27 121.2(4) . . ?
C21 C26 C25 120.8(4) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C29 C27 C30 111.7(6) . . ?
C29 C27 C25 112.8(4) . . ?
C30 C27 C25 109.2(4) . . ?
C29 C27 C28 108.5(5) . . ?
C30 C27 C28 107.7(4) . . ?
C25 C27 C28 106.7(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 107.3(3) . . ?
O1 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 C33 117.6(4) . . ?
C31 C32 H32A 107.9 . . ?
C33 C32 H32A 107.9 . . ?
C31 C32 H32B 107.9 . . ?
C33 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C34 C33 C32 112.2(3) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 116.7(3) . . ?
C35 C34 H34A 108.1 . . ?
C33 C34 H34A 108.1 . . ?
C35 C34 H34B 108.1 . . ?
C33 C34 H34B 108.1 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 C36 112.5(3) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 117.3(4) . . ?
C37 C36 H36A 108.0 . . ?
C35 C36 H36A 108.0 . . ?
C37 C36 H36B 108.0 . . ?
C35 C36 H36B 108.0 . . ?
H36A C36 H36B 107.2 . . ?
O2 C37 C36 110.3(3) . . ?
O2 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
O2 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
O2 C38 C39 118.6(3) . . ?
O2 C38 C43 122.1(3) . . ?
C39 C38 C43 119.2(3) . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 C15 116.5(3) . . ?
C40 C39 C15 123.1(3) . . ?
C39 C40 C41 121.7(3) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 116.8(3) . . ?
C42 C41 C44 121.0(3) . . ?
C40 C41 C44 122.2(3) . . ?
C41 C42 C43 123.3(3) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C38 118.7(4) . . ?
C42 C43 H43 120.7 . . ?
C38 C43 H43 120.7 . . ?
C45 C44 C41 111.4(5) . . ?
C45 C44 C47 110.9(6) . . ?
C41 C44 C47 113.6(3) . . ?
C45 C44 C46 106.7(7) . . ?
C41 C44 C46 107.0(4) . . ?
C47 C44 C46 106.8(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 119.0(3) . . ?
C49 C48 C10 120.8(3) . . ?
C53 C48 C10 120.2(3) . . ?
C48 C49 C50 121.3(3) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 118.1(3) . . ?
C49 C50 H50 121.0 . . ?
C51 C50 H50 121.0 . . ?
C52 C51 C50 122.6(3) . . ?
C52 C51 N5 119.4(3) . . ?
C50 C51 N5 117.9(3) . . ?
C51 C52 C53 118.0(3) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 H52 121.0 . . ?
C52 C53 C48 121.1(3) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
C59 C54 C55 119.2(3) . . ?
C59 C54 C20 121.4(3) . . ?
C55 C54 C20 119.4(3) . . ?
C56 C55 C54 121.0(3) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C57 118.4(3) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
C58 C57 C56 122.9(3) . . ?
C58 C57 N6 118.4(3) . . ?
C56 C57 N6 118.7(3) . . ?
C57 C58 C59 116.9(3) . . ?
C57 C58 H58 121.6 . . ?
C59 C58 H58 121.6 . . ?
C54 C59 C58 121.5(3) . . ?
C54 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C4 10.7(3) . . . . ?
N3 Fe1 N1 C4 88.7(3) . . . . ?
N4 Fe1 N1 C4 165.4(3) . . . . ?
Cl1 Fe1 N1 C4 -90.8(2) . . . . ?
N2 Fe1 N1 C1 179.9(3) . . . . ?
N3 Fe1 N1 C1 -102.1(3) . . . . ?
N4 Fe1 N1 C1 -25.3(3) . . . . ?
Cl1 Fe1 N1 C1 78.4(3) . . . . ?
N1 Fe1 N2 C9 -178.2(2) . . . . ?
N3 Fe1 N2 C9 27.7(2) . . . . ?
N4 Fe1 N2 C9 105.5(3) . . . . ?
Cl1 Fe1 N2 C9 -75.0(2) . . . . ?
N1 Fe1 N2 C6 -11.4(3) . . . . ?
N3 Fe1 N2 C6 -165.5(3) . . . . ?
N4 Fe1 N2 C6 -87.7(3) . . . . ?
Cl1 Fe1 N2 C6 91.8(3) . . . . ?
N2 Fe1 N3 C14 165.3(3) . . . . ?
N1 Fe1 N3 C14 86.9(3) . . . . ?
N4 Fe1 N3 C14 10.7(3) . . . . ?
Cl1 Fe1 N3 C14 -93.5(3) . . . . ?
N2 Fe1 N3 C11 -27.9(3) . . . . ?
N1 Fe1 N3 C11 -106.3(3) . . . . ?
N4 Fe1 N3 C11 177.5(3) . . . . ?
Cl1 Fe1 N3 C11 73.3(2) . . . . ?
N2 Fe1 N4 C16 -90.1(3) . . . . ?
N1 Fe1 N4 C16 -167.0(3) . . . . ?
N3 Fe1 N4 C16 -12.8(3) . . . . ?
Cl1 Fe1 N4 C16 90.3(3) . . . . ?
N2 Fe1 N4 C19 104.8(3) . . . . ?
N1 Fe1 N4 C19 27.9(3) . . . . ?
N3 Fe1 N4 C19 -177.8(3) . . . . ?
Cl1 Fe1 N4 C19 -74.8(3) . . . . ?
C4 N1 C1 C20 -173.3(3) . . . . ?
Fe1 N1 C1 C20 15.7(5) . . . . ?
C4 N1 C1 C2 0.4(3) . . . . ?
Fe1 N1 C1 C2 -170.7(2) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
C20 C1 C2 C3 173.3(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C1 N1 C4 C5 179.4(3) . . . . ?
Fe1 N1 C4 C5 -9.6(5) . . . . ?
C1 N1 C4 C3 -0.3(4) . . . . ?
Fe1 N1 C4 C3 170.7(2) . . . . ?
C2 C3 C4 N1 0.1(4) . . . . ?
C2 C3 C4 C5 -179.6(3) . . . . ?
N1 C4 C5 C6 4.4(5) . . . . ?
C3 C4 C5 C6 -175.9(3) . . . . ?
N1 C4 C5 C21 -171.0(3) . . . . ?
C3 C4 C5 C21 8.7(5) . . . . ?
C9 N2 C6 C5 179.7(3) . . . . ?
Fe1 N2 C6 C5 10.8(5) . . . . ?
C9 N2 C6 C7 -0.3(3) . . . . ?
Fe1 N2 C6 C7 -169.2(2) . . . . ?
C4 C5 C6 N2 -5.0(5) . . . . ?
C21 C5 C6 N2 170.3(3) . . . . ?
C4 C5 C6 C7 175.0(3) . . . . ?
C21 C5 C6 C7 -9.7(5) . . . . ?
N2 C6 C7 C8 0.6(4) . . . . ?
C5 C6 C7 C8 -179.4(3) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C6 N2 C9 C10 171.4(3) . . . . ?
Fe1 N2 C9 C10 -19.4(4) . . . . ?
C6 N2 C9 C8 -0.1(3) . . . . ?
Fe1 N2 C9 C8 169.1(2) . . . . ?
C7 C8 C9 N2 0.4(4) . . . . ?
C7 C8 C9 C10 -171.2(3) . . . . ?
N2 C9 C10 C11 -1.4(5) . . . . ?
C8 C9 C10 C11 168.9(3) . . . . ?
N2 C9 C10 C48 -175.7(3) . . . . ?
C8 C9 C10 C48 -5.4(5) . . . . ?
C14 N3 C11 C10 -171.6(3) . . . . ?
Fe1 N3 C11 C10 19.3(4) . . . . ?
C14 N3 C11 C12 2.7(4) . . . . ?
Fe1 N3 C11 C12 -166.3(2) . . . . ?
C9 C10 C11 N3 1.4(5) . . . . ?
C48 C10 C11 N3 175.7(3) . . . . ?
C9 C10 C11 C12 -172.0(3) . . . . ?
C48 C10 C11 C12 2.3(5) . . . . ?
N3 C11 C12 C13 -3.5(4) . . . . ?
C10 C11 C12 C13 170.8(3) . . . . ?
C11 C12 C13 C14 2.7(4) . . . . ?
C11 N3 C14 C15 -179.2(3) . . . . ?
Fe1 N3 C14 C15 -10.3(5) . . . . ?
C11 N3 C14 C13 -1.0(3) . . . . ?
Fe1 N3 C14 C13 167.9(2) . . . . ?
C12 C13 C14 N3 -1.2(4) . . . . ?
C12 C13 C14 C15 177.1(3) . . . . ?
N3 C14 C15 C16 7.4(5) . . . . ?
C13 C14 C15 C16 -170.5(3) . . . . ?
N3 C14 C15 C39 -168.5(3) . . . . ?
C13 C14 C15 C39 13.5(5) . . . . ?
C19 N4 C16 C15 -177.7(3) . . . . ?
Fe1 N4 C16 C15 14.9(5) . . . . ?
C19 N4 C16 C17 1.5(4) . . . . ?
Fe1 N4 C16 C17 -165.9(2) . . . . ?
C14 C15 C16 N4 -10.0(5) . . . . ?
C39 C15 C16 N4 166.1(3) . . . . ?
C14 C15 C16 C17 170.9(3) . . . . ?
C39 C15 C16 C17 -13.0(5) . . . . ?
N4 C16 C17 C18 0.2(4) . . . . ?
C15 C16 C17 C18 179.4(3) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C16 N4 C19 C20 171.0(3) . . . . ?
Fe1 N4 C19 C20 -21.5(5) . . . . ?
C16 N4 C19 C18 -2.5(4) . . . . ?
Fe1 N4 C19 C18 165.0(2) . . . . ?
C17 C18 C19 N4 2.7(4) . . . . ?
C17 C18 C19 C20 -170.8(3) . . . . ?
N4 C19 C20 C1 -0.1(6) . . . . ?
C18 C19 C20 C1 172.4(3) . . . . ?
N4 C19 C20 C54 -172.8(3) . . . . ?
C18 C19 C20 C54 -0.3(5) . . . . ?
N1 C1 C20 C19 3.2(5) . . . . ?
C2 C1 C20 C19 -169.4(3) . . . . ?
N1 C1 C20 C54 176.0(3) . . . . ?
C2 C1 C20 C54 3.3(5) . . . . ?
C4 C5 C21 C22 74.4(4) . . . . ?
C6 C5 C21 C22 -101.3(4) . . . . ?
C4 C5 C21 C26 -100.2(4) . . . . ?
C6 C5 C21 C26 84.1(4) . . . . ?
C31 O1 C22 C21 -151.4(3) . . . . ?
C31 O1 C22 C23 30.7(5) . . . . ?
C26 C21 C22 O1 -178.1(3) . . . . ?
C5 C21 C22 O1 7.2(4) . . . . ?
C26 C21 C22 C23 -0.1(5) . . . . ?
C5 C21 C22 C23 -174.7(3) . . . . ?
O1 C22 C23 C24 178.6(4) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C23 C24 C25 C27 177.8(5) . . . . ?
C22 C21 C26 C25 -0.7(5) . . . . ?
C5 C21 C26 C25 173.7(3) . . . . ?
C24 C25 C26 C21 0.7(6) . . . . ?
C27 C25 C26 C21 -177.1(4) . . . . ?
C24 C25 C27 C29 173.4(6) . . . . ?
C26 C25 C27 C29 -8.9(7) . . . . ?
C24 C25 C27 C30 48.5(7) . . . . ?
C26 C25 C27 C30 -133.8(5) . . . . ?
C24 C25 C27 C28 -67.6(6) . . . . ?
C26 C25 C27 C28 110.1(5) . . . . ?
C22 O1 C31 C32 173.6(3) . . . . ?
O1 C31 C32 C33 -53.3(5) . . . . ?
C31 C32 C33 C34 -175.0(4) . . . . ?
C32 C33 C34 C35 -172.5(3) . . . . ?
C33 C34 C35 C36 -178.2(3) . . . . ?
C34 C35 C36 C37 -170.9(3) . . . . ?
C38 O2 C37 C36 -176.5(3) . . . . ?
C35 C36 C37 O2 59.6(5) . . . . ?
C37 O2 C38 C39 127.9(4) . . . . ?
C37 O2 C38 C43 -55.4(5) . . . . ?
O2 C38 C39 C40 178.4(3) . . . . ?
C43 C38 C39 C40 1.6(5) . . . . ?
O2 C38 C39 C15 -5.3(4) . . . . ?
C43 C38 C39 C15 177.9(3) . . . . ?
C14 C15 C39 C38 103.2(4) . . . . ?
C16 C15 C39 C38 -73.1(4) . . . . ?
C14 C15 C39 C40 -80.6(4) . . . . ?
C16 C15 C39 C40 103.1(4) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C15 C39 C40 C41 -176.8(3) . . . . ?
C39 C40 C41 C42 0.1(6) . . . . ?
C39 C40 C41 C44 -179.8(4) . . . . ?
C40 C41 C42 C43 -0.4(7) . . . . ?
C44 C41 C42 C43 179.5(4) . . . . ?
C41 C42 C43 C38 1.2(7) . . . . ?
O2 C38 C43 C42 -178.5(4) . . . . ?
C39 C38 C43 C42 -1.8(6) . . . . ?
C42 C41 C44 C45 56.8(8) . . . . ?
C40 C41 C44 C45 -123.3(8) . . . . ?
C42 C41 C44 C47 -177.0(4) . . . . ?
C40 C41 C44 C47 2.9(6) . . . . ?
C42 C41 C44 C46 -59.3(6) . . . . ?
C40 C41 C44 C46 120.5(5) . . . . ?
C11 C10 C48 C49 122.4(3) . . . . ?
C9 C10 C48 C49 -63.0(4) . . . . ?
C11 C10 C48 C53 -58.1(4) . . . . ?
C9 C10 C48 C53 116.5(3) . . . . ?
C53 C48 C49 C50 1.2(5) . . . . ?
C10 C48 C49 C50 -179.3(3) . . . . ?
C48 C49 C50 C51 0.5(5) . . . . ?
C49 C50 C51 C52 -1.7(5) . . . . ?
C49 C50 C51 N5 178.5(3) . . . . ?
O3 N5 C51 C52 7.6(5) . . . . ?
O4 N5 C51 C52 -171.5(3) . . . . ?
O3 N5 C51 C50 -172.6(3) . . . . ?
O4 N5 C51 C50 8.3(5) . . . . ?
C50 C51 C52 C53 1.1(5) . . . . ?
N5 C51 C52 C53 -179.1(3) . . . . ?
C51 C52 C53 C48 0.7(5) . . . . ?
C49 C48 C53 C52 -1.8(5) . . . . ?
C10 C48 C53 C52 178.7(3) . . . . ?
C19 C20 C54 C59 -120.8(4) . . . . ?
C1 C20 C54 C59 65.9(4) . . . . ?
C19 C20 C54 C55 61.8(4) . . . . ?
C1 C20 C54 C55 -111.5(4) . . . . ?
C59 C54 C55 C56 1.3(5) . . . . ?
C20 C54 C55 C56 178.8(3) . . . . ?
C54 C55 C56 C57 -3.2(5) . . . . ?
C55 C56 C57 C58 3.7(6) . . . . ?
C55 C56 C57 N6 -176.4(3) . . . . ?
O5 N6 C57 C58 2.0(5) . . . . ?
O6 N6 C57 C58 -178.8(4) . . . . ?
O5 N6 C57 C56 -178.0(3) . . . . ?
O6 N6 C57 C56 1.2(5) . . . . ?
C56 C57 C58 C59 -2.0(5) . . . . ?
N6 C57 C58 C59 178.0(3) . . . . ?
C55 C54 C59 C58 0.5(5) . . . . ?
C20 C54 C59 C58 -177.0(3) . . . . ?
C57 C58 C59 C54 -0.1(5) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 870 346 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_L8TtPPFe
_database_code_depnum_ccdc_archive 'CCDC 930167'
_audit_update_record             
;
2013-03-20 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
#TrackingRef '18690_web_deposit_cif_file_5_ZaichunZhou_1363770338.L8TtPPFe.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H56 Cl Fe N6 O6'
_chemical_formula_sum            'C60 H56 Cl Fe N6 O6'
_chemical_formula_weight         1048.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   15.2000(13)
_cell_length_b                   16.0650(15)
_cell_length_c                   16.3050(16)
_cell_angle_alpha                115.096(8)
_cell_angle_beta                 116.6500(10)
_cell_angle_gamma                94.005(4)
_cell_volume                     3051.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3757
_cell_measurement_theta_min      27.50
_cell_measurement_theta_max      72.30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1098
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_T_max  0.6963
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn944 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            41992
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         67.75
_reflns_number_total             10787
_reflns_number_gt                9052
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

_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)+(0.1592P)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     SHELXL
_refine_ls_extinction_coef       0.0131(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10787
_refine_ls_number_parameters     742
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2204
_refine_ls_wR_factor_gt          0.2083
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.00845(3) 0.17460(3) 0.35136(3) 0.01786(19) Uani 1 1 d . . .
Cl1 Cl -0.03848(6) 0.01677(6) 0.25306(6) 0.0286(2) Uani 1 1 d . . .
O1 O 0.31261(17) 0.42260(18) 0.75482(17) 0.0274(5) Uani 1 1 d . . .
O2 O -0.24881(19) 0.39148(18) 0.34538(19) 0.0363(6) Uani 1 1 d . B .
O3 O -0.1639(2) 0.0725(3) 0.8285(2) 0.0479(8) Uani 1 1 d . . .
O4 O -0.2713(3) -0.0608(2) 0.6810(3) 0.0578(9) Uani 1 1 d . . .
O5 O 0.2651(3) 0.4118(3) 0.0200(3) 0.0717(13) Uani 1 1 d . . .
O6 O 0.1408(2) 0.2839(2) -0.12355(19) 0.0373(6) Uani 1 1 d . . .
N1 N 0.06724(18) 0.19938(18) 0.50433(19) 0.0186(5) Uani 1 1 d . . .
N2 N -0.13666(18) 0.18144(19) 0.36418(19) 0.0197(5) Uani 1 1 d . . .
N3 N -0.07088(19) 0.21879(19) 0.2421(2) 0.0211(5) Uani 1 1 d . . .
N4 N 0.13589(19) 0.24014(19) 0.38555(19) 0.0215(5) Uani 1 1 d . . .
N5 N -0.2078(3) 0.0193(2) 0.7311(3) 0.0365(7) Uani 1 1 d . . .
N6 N 0.1924(2) 0.3383(2) -0.0265(2) 0.0347(7) Uani 1 1 d . . .
C1 C 0.1728(2) 0.2253(2) 0.5739(2) 0.0213(6) Uani 1 1 d . . .
C2 C 0.1914(2) 0.2042(2) 0.6558(2) 0.0236(6) Uani 1 1 d . . .
H2 H 0.2573 0.2157 0.7134 0.028 Uiso 1 1 calc R . .
C3 C 0.0974(2) 0.1646(2) 0.6362(2) 0.0232(6) Uani 1 1 d . . .
H3 H 0.0851 0.1410 0.6758 0.028 Uiso 1 1 calc R . .
C4 C 0.0200(2) 0.1652(2) 0.5445(2) 0.0219(6) Uani 1 1 d . . .
C5 C -0.0862(2) 0.1439(2) 0.5075(2) 0.0223(6) Uani 1 1 d . . .
C6 C -0.1582(2) 0.1572(2) 0.4268(2) 0.0219(6) Uani 1 1 d . . .
C7 C -0.2608(2) 0.1563(3) 0.4036(3) 0.0254(7) Uani 1 1 d . . .
H7 H -0.2943 0.1401 0.4345 0.031 Uiso 1 1 calc R . .
C8 C -0.3015(2) 0.1829(3) 0.3292(2) 0.0261(7) Uani 1 1 d . . .
H8 H -0.3684 0.1900 0.2991 0.031 Uiso 1 1 calc R . .
C9 C -0.2244(2) 0.1985(2) 0.3044(2) 0.0191(6) Uani 1 1 d . . .
C10 C -0.2394(2) 0.2213(2) 0.2269(2) 0.0230(6) Uani 1 1 d . . .
C11 C -0.1685(2) 0.2273(2) 0.1958(2) 0.0198(6) Uani 1 1 d . . .
C12 C -0.1866(2) 0.2433(2) 0.1108(2) 0.0253(7) Uani 1 1 d . . .
H12 H -0.2483 0.2510 0.0662 0.030 Uiso 1 1 calc R . .
C13 C -0.1008(3) 0.2457(3) 0.1050(3) 0.0273(7) Uani 1 1 d . . .
H13 H -0.0909 0.2543 0.0552 0.033 Uiso 1 1 calc R . .
C14 C -0.0272(2) 0.2327(2) 0.1889(2) 0.0224(6) Uani 1 1 d . . .
C15 C 0.0774(2) 0.2452(2) 0.2205(2) 0.0249(7) Uani 1 1 d . . .
C16 C 0.1542(2) 0.2522(2) 0.3148(2) 0.0219(6) Uani 1 1 d . . .
C17 C 0.2631(2) 0.2823(3) 0.3578(3) 0.0292(7) Uani 1 1 d . . .
H17 H 0.2957 0.2925 0.3233 0.035 Uiso 1 1 calc R . .
C18 C 0.3118(2) 0.2938(2) 0.4562(3) 0.0254(7) Uani 1 1 d . . .
H18 H 0.3847 0.3161 0.5050 0.031 Uiso 1 1 calc R . .
C19 C 0.2324(2) 0.2657(2) 0.4732(2) 0.0216(6) Uani 1 1 d . . .
C20 C 0.2501(2) 0.2619(2) 0.5630(2) 0.0206(6) Uani 1 1 d . . .
C21 C 0.3601(2) 0.3011(2) 0.6566(2) 0.0242(6) Uani 1 1 d . . .
C22 C 0.3870(2) 0.3807(3) 0.7541(3) 0.0258(7) Uani 1 1 d . . .
C23 C 0.4878(3) 0.4157(3) 0.8419(3) 0.0330(8) Uani 1 1 d . . .
H23 H 0.5071 0.4702 0.9085 0.040 Uiso 1 1 calc R . .
C24 C 0.5597(3) 0.3704(3) 0.8314(3) 0.0372(9) Uani 1 1 d . . .
H24 H 0.6283 0.3951 0.8917 0.045 Uiso 1 1 calc R . .
C25 C 0.5355(3) 0.2912(3) 0.7370(3) 0.0357(8) Uani 1 1 d . A .
C26 C 0.4343(2) 0.2574(3) 0.6494(3) 0.0294(7) Uani 1 1 d . . .
H26 H 0.4157 0.2031 0.5830 0.035 Uiso 1 1 calc R . .
C27 C 0.6166(3) 0.2437(3) 0.7250(3) 0.0511(11) Uani 1 1 d D . .
C28 C 0.7044(9) 0.2692(10) 0.8382(7) 0.054(4) Uani 0.408(15) 1 d PDU A 1
H28A H 0.7442 0.2240 0.8315 0.081 Uiso 0.408(15) 1 calc PR A 1
H28B H 0.6735 0.2641 0.8780 0.081 Uiso 0.408(15) 1 calc PR A 1
H28C H 0.7507 0.3357 0.8765 0.081 Uiso 0.408(15) 1 calc PR A 1
C29 C 0.5625(7) 0.1301(5) 0.6613(10) 0.053(4) Uani 0.408(15) 1 d PDU A 1
H29A H 0.5009 0.1104 0.5919 0.079 Uiso 0.408(15) 1 calc PR A 1
H29B H 0.5416 0.1124 0.7021 0.079 Uiso 0.408(15) 1 calc PR A 1
H29C H 0.6113 0.0970 0.6502 0.079 Uiso 0.408(15) 1 calc PR A 1
C30 C 0.6588(11) 0.2716(11) 0.6713(12) 0.066(4) Uani 0.408(15) 1 d PDU A 1
H30A H 0.6989 0.3409 0.7163 0.100 Uiso 0.408(15) 1 calc PR A 1
H30B H 0.6014 0.2588 0.6026 0.100 Uiso 0.408(15) 1 calc PR A 1
H30C H 0.7041 0.2337 0.6594 0.100 Uiso 0.408(15) 1 calc PR A 1
C28' C 0.6754(7) 0.2236(8) 0.8140(8) 0.053(3) Uani 0.592(15) 1 d PDU A 2
H28D H 0.7201 0.1863 0.7992 0.079 Uiso 0.592(15) 1 calc PR A 2
H28E H 0.6259 0.1863 0.8188 0.079 Uiso 0.592(15) 1 calc PR A 2
H28F H 0.7182 0.2852 0.8817 0.079 Uiso 0.592(15) 1 calc PR A 2
C29' C 0.5731(7) 0.1538(7) 0.6145(7) 0.080(4) Uani 0.592(15) 1 d PDU A 2
H29D H 0.5336 0.1692 0.5592 0.120 Uiso 0.592(15) 1 calc PR A 2
H29E H 0.5272 0.1004 0.6055 0.120 Uiso 0.592(15) 1 calc PR A 2
H29F H 0.6306 0.1345 0.6084 0.120 Uiso 0.592(15) 1 calc PR A 2
C30' C 0.6986(6) 0.3222(6) 0.7365(8) 0.055(3) Uani 0.592(15) 1 d PDU A 2
H30D H 0.7524 0.2956 0.7290 0.083 Uiso 0.592(15) 1 calc PR A 2
H30E H 0.7308 0.3811 0.8068 0.083 Uiso 0.592(15) 1 calc PR A 2
H30F H 0.6629 0.3381 0.6807 0.083 Uiso 0.592(15) 1 calc PR A 2
C31 C 0.3177(3) 0.4803(3) 0.8539(3) 0.0341(8) Uani 1 1 d . . .
H31A H 0.3824 0.5366 0.9046 0.041 Uiso 1 1 calc R . .
H31B H 0.3170 0.4409 0.8868 0.041 Uiso 1 1 calc R . .
C32 C 0.2243(3) 0.5142(3) 0.8280(3) 0.0301(7) Uani 1 1 d . B .
H32A H 0.2287 0.5564 0.7991 0.036 Uiso 1 1 calc R . .
H32B H 0.2257 0.5539 0.8948 0.036 Uiso 1 1 calc R . .
C33 C 0.1211(3) 0.4316(3) 0.7477(3) 0.0475(10) Uani 1 1 d D . .
H33A H 0.1060 0.4013 0.7815 0.057 Uiso 0.509(9) 1 d PR B 1
H33B H 0.1236 0.3836 0.6890 0.057 Uiso 0.509(9) 1 d PR B 1
H33C H 0.1200 0.3906 0.7764 0.057 Uiso 0.491(9) 1 d PR B 2
H33D H 0.1208 0.3939 0.6834 0.057 Uiso 0.491(9) 1 d PR B 2
C34 C 0.0341(5) 0.4778(7) 0.7063(7) 0.038(3) Uani 0.509(9) 1 d PDU B 1
H34A H 0.0217 0.5157 0.7640 0.046 Uiso 0.509(9) 1 calc PR B 1
H34B H 0.0596 0.5232 0.6896 0.046 Uiso 0.509(9) 1 calc PR B 1
C35 C -0.0676(5) 0.4026(5) 0.6082(5) 0.0355(19) Uani 0.509(9) 1 d PDU B 1
H35A H -0.0889 0.3543 0.6239 0.043 Uiso 0.509(9) 1 calc PR B 1
H35B H -0.0550 0.3681 0.5498 0.043 Uiso 0.509(9) 1 calc PR B 1
C36 C -0.1579(6) 0.4395(6) 0.5676(5) 0.038(2) Uani 0.509(9) 1 d PDU B 1
H36A H -0.2206 0.3827 0.5082 0.045 Uiso 0.509(9) 1 calc PR B 1
H36B H -0.1709 0.4735 0.6257 0.045 Uiso 0.509(9) 1 calc PR B 1
C37 C -0.1451(6) 0.5074(5) 0.5286(5) 0.037(2) Uani 0.509(9) 1 d PDU B 1
H37A H -0.0833 0.5060 0.5225 0.044 Uiso 0.509(9) 1 calc PR B 1
H37B H -0.1305 0.5742 0.5839 0.044 Uiso 0.509(9) 1 calc PR B 1
C34' C 0.0189(7) 0.4512(10) 0.7137(9) 0.040(3) Uani 0.491(9) 1 d PDU B 2
H34C H 0.0190 0.5000 0.7765 0.048 Uiso 0.491(9) 1 calc PR B 2
H34D H -0.0390 0.3909 0.6757 0.048 Uiso 0.491(9) 1 calc PR B 2
C35' C 0.0075(5) 0.4905(6) 0.6379(6) 0.034(2) Uani 0.491(9) 1 d PDU B 2
H35C H 0.0491 0.5601 0.6806 0.041 Uiso 0.491(9) 1 calc PR B 2
H35D H 0.0335 0.4546 0.5920 0.041 Uiso 0.491(9) 1 calc PR B 2
C36' C -0.1041(5) 0.4779(6) 0.5704(5) 0.0304(19) Uani 0.491(9) 1 d PDU B 2
H36C H -0.1319 0.5055 0.6170 0.037 Uiso 0.491(9) 1 calc PR B 2
H36D H -0.1434 0.4077 0.5218 0.037 Uiso 0.491(9) 1 calc PR B 2
C37' C -0.1218(6) 0.5269(6) 0.5037(6) 0.038(2) Uani 0.491(9) 1 d PDU B 2
H37C H -0.1003 0.5982 0.5495 0.046 Uiso 0.491(9) 1 calc PR B 2
H37D H -0.0814 0.5117 0.4687 0.046 Uiso 0.491(9) 1 calc PR B 2
C38 C -0.2390(3) 0.4856(3) 0.4197(3) 0.0502(12) Uani 1 1 d D . .
H38A H -0.3005 0.4843 0.4231 0.060 Uiso 0.509(9) 1 d PR B 1
H38B H -0.2271 0.5331 0.4015 0.060 Uiso 0.509(9) 1 d PR B 1
H38C H -0.2788 0.4808 0.4505 0.060 Uiso 0.491(9) 1 d PR B 2
H38D H -0.2613 0.5239 0.3871 0.060 Uiso 0.491(9) 1 d PR B 2
C39 C -0.3364(2) 0.3385(2) 0.2464(3) 0.0254(7) Uani 1 1 d . . .
C40 C -0.3341(2) 0.2480(2) 0.1806(2) 0.0224(6) Uani 1 1 d . B .
C41 C -0.4176(2) 0.1892(2) 0.0771(2) 0.0228(6) Uani 1 1 d . . .
H41 H -0.4153 0.1285 0.0330 0.027 Uiso 1 1 calc R B .
C42 C -0.5056(2) 0.2165(2) 0.0352(2) 0.0221(6) Uani 1 1 d . B .
C43 C -0.5051(2) 0.3069(3) 0.1017(3) 0.0272(7) Uani 1 1 d . . .
H43 H -0.5632 0.3278 0.0749 0.033 Uiso 1 1 calc R B .
C44 C -0.4219(3) 0.3678(3) 0.2065(3) 0.0290(7) Uani 1 1 d . B .
H44 H -0.4239 0.4288 0.2503 0.035 Uiso 1 1 calc R . .
C45 C -0.5959(2) 0.1481(3) -0.0806(3) 0.0274(7) Uani 1 1 d . . .
C46 C -0.6923(3) 0.1801(3) -0.1035(3) 0.0323(8) Uani 1 1 d . B .
H46A H -0.7502 0.1322 -0.1758 0.048 Uiso 1 1 calc R . .
H46B H -0.6778 0.2434 -0.0978 0.048 Uiso 1 1 calc R . .
H46C H -0.7110 0.1853 -0.0517 0.048 Uiso 1 1 calc R . .
C47 C -0.5627(3) 0.1472(3) -0.1564(3) 0.0367(8) Uani 1 1 d . B .
H47A H -0.5022 0.1246 -0.1436 0.055 Uiso 1 1 calc R . .
H47B H -0.5445 0.2130 -0.1439 0.055 Uiso 1 1 calc R . .
H47C H -0.6201 0.1035 -0.2304 0.055 Uiso 1 1 calc R . .
C48 C -0.6260(3) 0.0451(3) -0.1013(3) 0.0353(8) Uani 1 1 d . B .
H48A H -0.6879 0.0036 -0.1729 0.053 Uiso 1 1 calc R . .
H48B H -0.6407 0.0466 -0.0481 0.053 Uiso 1 1 calc R . .
H48C H -0.5684 0.0191 -0.0961 0.053 Uiso 1 1 calc R . .
C49 C -0.1224(2) 0.1142(2) 0.5647(2) 0.0224(6) Uani 1 1 d . . .
C50 C -0.0873(2) 0.1771(2) 0.6714(2) 0.0241(7) Uani 1 1 d . . .
H50 H -0.0427 0.2413 0.7069 0.029 Uiso 1 1 calc R . .
C51 C -0.1162(2) 0.1479(3) 0.7270(3) 0.0262(7) Uani 1 1 d . . .
H51 H -0.0917 0.1908 0.8000 0.031 Uiso 1 1 calc R . .
C52 C -0.1823(2) 0.0540(3) 0.6719(3) 0.0253(7) Uani 1 1 d . . .
C53 C -0.2211(3) -0.0091(3) 0.5656(3) 0.0322(8) Uani 1 1 d . . .
H53 H -0.2677 -0.0724 0.5300 0.039 Uiso 1 1 calc R . .
C54 C -0.1916(2) 0.0209(3) 0.5114(3) 0.0280(7) Uani 1 1 d . . .
H54 H -0.2182 -0.0218 0.4378 0.034 Uiso 1 1 calc R . .
C55 C 0.1110(2) 0.2670(3) 0.1568(3) 0.0259(7) Uani 1 1 d . . .
C56 C 0.1777(3) 0.3585(3) 0.2015(3) 0.0328(8) Uani 1 1 d . . .
H56 H 0.2035 0.4059 0.2737 0.039 Uiso 1 1 calc R . .
C57 C 0.2067(3) 0.3813(3) 0.1430(3) 0.0333(8) Uani 1 1 d . . .
H57 H 0.2527 0.4436 0.1741 0.040 Uiso 1 1 calc R . .
C58 C 0.1670(3) 0.3113(3) 0.0377(3) 0.0280(7) Uani 1 1 d . . .
C59 C 0.1023(3) 0.2189(3) -0.0093(3) 0.0264(7) Uani 1 1 d . . .
H59 H 0.0767 0.1719 -0.0816 0.032 Uiso 1 1 calc R . .
C60 C 0.0759(3) 0.1969(3) 0.0517(3) 0.0264(7) Uani 1 1 d . . .
H60 H 0.0333 0.1333 0.0216 0.032 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.055(2) . ?
Fe1 N3 2.056(3) . ?
Fe1 N2 2.057(2) . ?
Fe1 N4 2.077(3) . ?
Fe1 Cl1 2.2229(9) . ?
O1 C22 1.358(4) . ?
O1 C31 1.443(4) . ?
O2 C39 1.361(4) . ?
O2 C38 1.425(5) . ?
O3 N5 1.232(5) . ?
O4 N5 1.217(5) . ?
O5 N6 1.223(5) . ?
O6 N6 1.225(4) . ?
N1 C1 1.382(4) . ?
N1 C4 1.385(4) . ?
N2 C9 1.384(4) . ?
N2 C6 1.386(4) . ?
N3 C11 1.379(4) . ?
N3 C14 1.381(4) . ?
N4 C19 1.378(4) . ?
N4 C16 1.383(4) . ?
N5 C52 1.468(4) . ?
N6 C58 1.470(4) . ?
C1 C20 1.391(4) . ?
C1 C2 1.429(4) . ?
C2 C3 1.356(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(4) . ?
C5 C6 1.397(4) . ?
C5 C49 1.485(4) . ?
C6 C7 1.428(4) . ?
C7 C8 1.358(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.439(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C10 C11 1.394(4) . ?
C10 C40 1.487(4) . ?
C11 C12 1.426(4) . ?
C12 C13 1.349(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.438(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(4) . ?
C15 C16 1.401(4) . ?
C15 C55 1.492(4) . ?
C16 C17 1.424(4) . ?
C17 C18 1.350(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.437(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(4) . ?
C20 C21 1.506(4) . ?
C21 C26 1.392(5) . ?
C21 C22 1.397(5) . ?
C22 C23 1.393(4) . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(5) . ?
C25 C27 1.537(5) . ?
C26 H26 0.9500 . ?
C27 C30 1.476(8) . ?
C27 C28' 1.510(7) . ?
C27 C29' 1.536(7) . ?
C27 C28 1.558(8) . ?
C27 C29 1.582(8) . ?
C27 C30' 1.597(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C32 1.502(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34' 1.503(8) . ?
C33 C34 1.585(8) . ?
C33 H33A 0.9599 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9599 . ?
C33 H33D 0.9601 . ?
C34 C35 1.513(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.518(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.515(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.564(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C34' C35' 1.562(8) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36' 1.490(7) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' C37' 1.539(7) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' C38 1.538(7) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38 H38A 0.9601 . ?
C38 H38B 0.9599 . ?
C38 H38C 0.9601 . ?
C38 H38D 0.9599 . ?
C39 C44 1.385(5) . ?
C39 C40 1.408(5) . ?
C40 C41 1.382(4) . ?
C41 C42 1.401(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(5) . ?
C42 C45 1.537(4) . ?
C43 C44 1.395(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C47 1.526(5) . ?
C45 C46 1.526(5) . ?
C45 C48 1.531(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.391(4) . ?
C49 C54 1.401(5) . ?
C50 C51 1.386(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(5) . ?
C53 C54 1.379(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.392(5) . ?
C55 C60 1.396(5) . ?
C56 C57 1.376(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(5) . ?
C59 C60 1.382(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 152.62(11) . . ?
N1 Fe1 N2 86.07(10) . . ?
N3 Fe1 N2 87.13(10) . . ?
N1 Fe1 N4 86.81(10) . . ?
N3 Fe1 N4 86.63(10) . . ?
N2 Fe1 N4 151.51(11) . . ?
N1 Fe1 Cl1 102.97(8) . . ?
N3 Fe1 Cl1 104.41(8) . . ?
N2 Fe1 Cl1 104.24(8) . . ?
N4 Fe1 Cl1 104.24(8) . . ?
C22 O1 C31 119.9(2) . . ?
C39 O2 C38 120.6(3) . . ?
C1 N1 C4 105.6(2) . . ?
C1 N1 Fe1 128.0(2) . . ?
C4 N1 Fe1 123.93(19) . . ?
C9 N2 C6 105.4(2) . . ?
C9 N2 Fe1 128.4(2) . . ?
C6 N2 Fe1 125.8(2) . . ?
C11 N3 C14 105.6(2) . . ?
C11 N3 Fe1 128.3(2) . . ?
C14 N3 Fe1 125.5(2) . . ?
C19 N4 C16 106.0(2) . . ?
C19 N4 Fe1 128.2(2) . . ?
C16 N4 Fe1 125.2(2) . . ?
O4 N5 O3 123.5(3) . . ?
O4 N5 C52 118.1(3) . . ?
O3 N5 C52 118.4(3) . . ?
O5 N6 O6 124.2(3) . . ?
O5 N6 C58 118.3(3) . . ?
O6 N6 C58 117.4(3) . . ?
N1 C1 C20 125.2(3) . . ?
N1 C1 C2 110.1(3) . . ?
C20 C1 C2 124.6(3) . . ?
C3 C2 C1 107.3(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 124.8(3) . . ?
N1 C4 C3 109.8(3) . . ?
C5 C4 C3 125.2(3) . . ?
C6 C5 C4 124.3(3) . . ?
C6 C5 C49 117.9(3) . . ?
C4 C5 C49 117.5(3) . . ?
N2 C6 C5 124.4(3) . . ?
N2 C6 C7 110.4(3) . . ?
C5 C6 C7 125.0(3) . . ?
C8 C7 C6 107.1(3) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.2(3) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 125.6(3) . . ?
N2 C9 C8 109.9(3) . . ?
C10 C9 C8 124.4(3) . . ?
C9 C10 C11 124.3(3) . . ?
C9 C10 C40 116.9(3) . . ?
C11 C10 C40 118.6(3) . . ?
N3 C11 C10 125.5(3) . . ?
N3 C11 C12 109.9(3) . . ?
C10 C11 C12 124.7(3) . . ?
C13 C12 C11 107.9(3) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 106.6(3) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N3 C14 C15 125.0(3) . . ?
N3 C14 C13 109.9(3) . . ?
C15 C14 C13 124.6(3) . . ?
C16 C15 C14 124.8(3) . . ?
C16 C15 C55 118.0(3) . . ?
C14 C15 C55 116.6(3) . . ?
N4 C16 C15 124.7(3) . . ?
N4 C16 C17 109.7(3) . . ?
C15 C16 C17 125.3(3) . . ?
C18 C17 C16 107.6(3) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 107.1(3) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C20 125.2(3) . . ?
N4 C19 C18 109.6(3) . . ?
C20 C19 C18 125.2(3) . . ?
C1 C20 C19 124.7(3) . . ?
C1 C20 C21 116.7(3) . . ?
C19 C20 C21 118.7(3) . . ?
C26 C21 C22 119.2(3) . . ?
C26 C21 C20 121.6(3) . . ?
C22 C21 C20 119.1(3) . . ?
O1 C22 C23 124.0(3) . . ?
O1 C22 C21 116.4(3) . . ?
C23 C22 C21 119.5(3) . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 122.5(3) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.4(3) . . ?
C24 C25 C27 122.1(3) . . ?
C26 C25 C27 120.4(3) . . ?
C21 C26 C25 121.9(3) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C30 C27 C28' 126.3(7) . . ?
C30 C27 C29' 73.1(6) . . ?
C28' C27 C29' 112.1(5) . . ?
C30 C27 C25 113.6(6) . . ?
C28' C27 C25 111.7(5) . . ?
C29' C27 C25 114.1(4) . . ?
C30 C27 C28 111.5(6) . . ?
C28' C27 C28 24.9(5) . . ?
C29' C27 C28 131.3(7) . . ?
C25 C27 C28 107.9(6) . . ?
C30 C27 C29 110.9(6) . . ?
C28' C27 C29 81.0(5) . . ?
C29' C27 C29 39.3(5) . . ?
C25 C27 C29 107.0(5) . . ?
C28 C27 C29 105.5(5) . . ?
C30 C27 C30' 33.1(6) . . ?
C28' C27 C30' 107.1(4) . . ?
C29' C27 C30' 105.5(5) . . ?
C25 C27 C30' 105.7(4) . . ?
C28 C27 C30' 85.2(6) . . ?
C29 C27 C30' 140.1(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
O1 C31 C32 107.1(3) . . ?
O1 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 C33 113.7(3) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34' C33 C32 121.4(6) . . ?
C34' C33 C34 20.4(4) . . ?
C32 C33 C34 107.1(4) . . ?
C34' C33 H33A 90.5 . . ?
C32 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
C34' C33 H33B 113.1 . . ?
C32 C33 H33B 110.7 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.7 . . ?
C34' C33 H33C 106.4 . . ?
C32 C33 H33C 107.1 . . ?
C34 C33 H33C 126.6 . . ?
H33A C33 H33C 18.1 . . ?
H33B C33 H33C 94.2 . . ?
C34' C33 H33D 106.2 . . ?
C32 C33 H33D 107.9 . . ?
C34 C33 H33D 99.9 . . ?
H33A C33 H33D 120.9 . . ?
H33B C33 H33D 13.1 . . ?
H33C C33 H33D 107.0 . . ?
C35 C34 C33 113.0(6) . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 C36 116.7(6) . . ?
C34 C35 H35A 108.1 . . ?
C36 C35 H35A 108.1 . . ?
C34 C35 H35B 108.1 . . ?
C36 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C37 C36 C35 116.6(6) . . ?
C37 C36 H36A 108.1 . . ?
C35 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
C35 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C36 C37 C38 116.5(6) . . ?
C36 C37 H37A 108.2 . . ?
C38 C37 H37A 108.2 . . ?
C36 C37 H37B 108.2 . . ?
C38 C37 H37B 108.2 . . ?
H37A C37 H37B 107.3 . . ?
C33 C34' C35' 105.7(6) . . ?
C33 C34' H34C 110.6 . . ?
C35' C34' H34C 110.6 . . ?
C33 C34' H34D 110.6 . . ?
C35' C34' H34D 110.6 . . ?
H34C C34' H34D 108.7 . . ?
C36' C35' C34' 109.0(6) . . ?
C36' C35' H35C 109.9 . . ?
C34' C35' H35C 109.9 . . ?
C36' C35' H35D 109.9 . . ?
C34' C35' H35D 109.9 . . ?
H35C C35' H35D 108.3 . . ?
C35' C36' C37' 113.0(6) . . ?
C35' C36' H36C 109.0 . . ?
C37' C36' H36C 109.0 . . ?
C35' C36' H36D 109.0 . . ?
C37' C36' H36D 109.0 . . ?
H36C C36' H36D 107.8 . . ?
C38 C37' C36' 105.9(6) . . ?
C38 C37' H37C 110.5 . . ?
C36' C37' H37C 110.5 . . ?
C38 C37' H37D 110.5 . . ?
C36' C37' H37D 110.5 . . ?
H37C C37' H37D 108.7 . . ?
O2 C38 C37' 101.9(4) . . ?
O2 C38 C37 103.6(4) . . ?
C37' C38 C37 29.2(4) . . ?
O2 C38 H38A 110.3 . . ?
C37' C38 H38A 134.3 . . ?
C37 C38 H38A 109.5 . . ?
O2 C38 H38B 112.0 . . ?
C37' C38 H38B 86.7 . . ?
C37 C38 H38B 112.2 . . ?
H38A C38 H38B 109.1 . . ?
O2 C38 H38C 110.4 . . ?
C37' C38 H38C 111.0 . . ?
C37 C38 H38C 83.5 . . ?
H38A C38 H38C 27.2 . . ?
H38B C38 H38C 128.9 . . ?
O2 C38 H38D 111.8 . . ?
C37' C38 H38D 112.3 . . ?
C37 C38 H38D 133.9 . . ?
H38A C38 H38D 85.1 . . ?
H38B C38 H38D 26.7 . . ?
H38C C38 H38D 109.3 . . ?
O2 C39 C44 125.9(3) . . ?
O2 C39 C40 114.3(3) . . ?
C44 C39 C40 119.7(3) . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 C10 123.1(3) . . ?
C39 C40 C10 117.4(3) . . ?
C40 C41 C42 122.0(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C43 C42 C41 117.2(3) . . ?
C43 C42 C45 123.1(3) . . ?
C41 C42 C45 119.6(3) . . ?
C42 C43 C44 122.0(3) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C39 C44 C43 119.6(3) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C47 C45 C46 109.2(3) . . ?
C47 C45 C48 109.5(3) . . ?
C46 C45 C48 107.3(3) . . ?
C47 C45 C42 109.2(3) . . ?
C46 C45 C42 111.4(3) . . ?
C48 C45 C42 110.2(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 119.2(3) . . ?
C50 C49 C5 121.0(3) . . ?
C54 C49 C5 119.9(3) . . ?
C51 C50 C49 121.3(3) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C52 C51 C50 117.5(3) . . ?
C52 C51 H51 121.2 . . ?
C50 C51 H51 121.2 . . ?
C53 C52 C51 122.8(3) . . ?
C53 C52 N5 118.7(3) . . ?
C51 C52 N5 118.5(3) . . ?
C52 C53 C54 119.0(3) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C53 C54 C49 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
C49 C54 H54 119.9 . . ?
C56 C55 C60 119.0(3) . . ?
C56 C55 C15 120.1(3) . . ?
C60 C55 C15 121.0(3) . . ?
C57 C56 C55 121.1(3) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C56 C57 C58 118.3(3) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
C59 C58 C57 122.5(3) . . ?
C59 C58 N6 119.4(3) . . ?
C57 C58 N6 118.0(3) . . ?
C60 C59 C58 118.1(3) . . ?
C60 C59 H59 120.9 . . ?
C58 C59 H59 120.9 . . ?
C59 C60 C55 120.9(3) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?

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
N3 Fe1 N1 C1 -90.3(3) . . . . ?
N2 Fe1 N1 C1 -166.4(3) . . . . ?
N4 Fe1 N1 C1 -14.0(3) . . . . ?
Cl1 Fe1 N1 C1 89.9(3) . . . . ?
N3 Fe1 N1 C4 110.0(3) . . . . ?
N2 Fe1 N1 C4 33.9(2) . . . . ?
N4 Fe1 N1 C4 -173.7(2) . . . . ?
Cl1 Fe1 N1 C4 -69.8(2) . . . . ?
N1 Fe1 N2 C9 160.2(3) . . . . ?
N3 Fe1 N2 C9 6.7(3) . . . . ?
N4 Fe1 N2 C9 84.3(3) . . . . ?
Cl1 Fe1 N2 C9 -97.4(3) . . . . ?
N1 Fe1 N2 C6 -28.7(3) . . . . ?
N3 Fe1 N2 C6 177.8(3) . . . . ?
N4 Fe1 N2 C6 -104.6(3) . . . . ?
Cl1 Fe1 N2 C6 73.7(2) . . . . ?
N1 Fe1 N3 C11 -85.2(3) . . . . ?
N2 Fe1 N3 C11 -9.4(3) . . . . ?
N4 Fe1 N3 C11 -161.6(3) . . . . ?
Cl1 Fe1 N3 C11 94.6(3) . . . . ?
N1 Fe1 N3 C14 104.8(3) . . . . ?
N2 Fe1 N3 C14 -179.4(3) . . . . ?
N4 Fe1 N3 C14 28.4(3) . . . . ?
Cl1 Fe1 N3 C14 -75.4(3) . . . . ?
N1 Fe1 N4 C19 10.1(3) . . . . ?
N3 Fe1 N4 C19 163.5(3) . . . . ?
N2 Fe1 N4 C19 85.8(3) . . . . ?
Cl1 Fe1 N4 C19 -92.5(3) . . . . ?
N1 Fe1 N4 C16 178.9(3) . . . . ?
N3 Fe1 N4 C16 -27.7(3) . . . . ?
N2 Fe1 N4 C16 -105.4(3) . . . . ?
Cl1 Fe1 N4 C16 76.3(3) . . . . ?
C4 N1 C1 C20 178.7(3) . . . . ?
Fe1 N1 C1 C20 16.1(5) . . . . ?
C4 N1 C1 C2 1.9(3) . . . . ?
Fe1 N1 C1 C2 -160.7(2) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
C20 C1 C2 C3 -176.4(3) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C1 N1 C4 C5 170.5(3) . . . . ?
Fe1 N1 C4 C5 -26.0(4) . . . . ?
C1 N1 C4 C3 -3.5(3) . . . . ?
Fe1 N1 C4 C3 160.0(2) . . . . ?
C2 C3 C4 N1 3.9(4) . . . . ?
C2 C3 C4 C5 -170.1(3) . . . . ?
N1 C4 C5 C6 -2.0(5) . . . . ?
C3 C4 C5 C6 171.1(3) . . . . ?
N1 C4 C5 C49 -176.0(3) . . . . ?
C3 C4 C5 C49 -2.9(5) . . . . ?
C9 N2 C6 C5 -173.1(3) . . . . ?
Fe1 N2 C6 C5 14.1(4) . . . . ?
C9 N2 C6 C7 1.8(3) . . . . ?
Fe1 N2 C6 C7 -171.0(2) . . . . ?
C4 C5 C6 N2 8.4(5) . . . . ?
C49 C5 C6 N2 -177.6(3) . . . . ?
C4 C5 C6 C7 -165.7(3) . . . . ?
C49 C5 C6 C7 8.3(5) . . . . ?
N2 C6 C7 C8 -1.9(4) . . . . ?
C5 C6 C7 C8 173.0(3) . . . . ?
C6 C7 C8 C9 1.2(4) . . . . ?
C6 N2 C9 C10 -177.2(3) . . . . ?
Fe1 N2 C9 C10 -4.7(5) . . . . ?
C6 N2 C9 C8 -1.0(3) . . . . ?
Fe1 N2 C9 C8 171.5(2) . . . . ?
C7 C8 C9 N2 -0.1(4) . . . . ?
C7 C8 C9 C10 176.2(3) . . . . ?
N2 C9 C10 C11 2.1(5) . . . . ?
C8 C9 C10 C11 -173.6(3) . . . . ?
N2 C9 C10 C40 -173.2(3) . . . . ?
C8 C9 C10 C40 11.1(5) . . . . ?
C14 N3 C11 C10 -178.0(3) . . . . ?
Fe1 N3 C11 C10 10.5(5) . . . . ?
C14 N3 C11 C12 2.0(3) . . . . ?
Fe1 N3 C11 C12 -169.6(2) . . . . ?
C9 C10 C11 N3 -5.1(5) . . . . ?
C40 C10 C11 N3 170.1(3) . . . . ?
C9 C10 C11 C12 175.0(3) . . . . ?
C40 C10 C11 C12 -9.8(5) . . . . ?
N3 C11 C12 C13 -0.6(4) . . . . ?
C10 C11 C12 C13 179.4(3) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C11 N3 C14 C15 169.6(3) . . . . ?
Fe1 N3 C14 C15 -18.6(5) . . . . ?
C11 N3 C14 C13 -2.6(4) . . . . ?
Fe1 N3 C14 C13 169.3(2) . . . . ?
C12 C13 C14 N3 2.3(4) . . . . ?
C12 C13 C14 C15 -169.9(3) . . . . ?
N3 C14 C15 C16 -4.7(6) . . . . ?
C13 C14 C15 C16 166.3(3) . . . . ?
N3 C14 C15 C55 -175.3(3) . . . . ?
C13 C14 C15 C55 -4.3(5) . . . . ?
C19 N4 C16 C15 -172.0(3) . . . . ?
Fe1 N4 C16 C15 17.1(5) . . . . ?
C19 N4 C16 C17 2.0(4) . . . . ?
Fe1 N4 C16 C17 -168.8(2) . . . . ?
C14 C15 C16 N4 5.3(6) . . . . ?
C55 C15 C16 N4 175.8(3) . . . . ?
C14 C15 C16 C17 -167.8(3) . . . . ?
C55 C15 C16 C17 2.7(5) . . . . ?
N4 C16 C17 C18 -3.1(4) . . . . ?
C15 C16 C17 C18 170.9(3) . . . . ?
C16 C17 C18 C19 2.9(4) . . . . ?
C16 N4 C19 C20 -178.2(3) . . . . ?
Fe1 N4 C19 C20 -7.7(5) . . . . ?
C16 N4 C19 C18 -0.2(3) . . . . ?
Fe1 N4 C19 C18 170.2(2) . . . . ?
C17 C18 C19 N4 -1.7(4) . . . . ?
C17 C18 C19 C20 176.3(3) . . . . ?
N1 C1 C20 C19 -8.9(5) . . . . ?
C2 C1 C20 C19 167.5(3) . . . . ?
N1 C1 C20 C21 170.2(3) . . . . ?
C2 C1 C20 C21 -13.5(5) . . . . ?
N4 C19 C20 C1 4.5(5) . . . . ?
C18 C19 C20 C1 -173.1(3) . . . . ?
N4 C19 C20 C21 -174.5(3) . . . . ?
C18 C19 C20 C21 7.9(5) . . . . ?
C1 C20 C21 C26 114.8(4) . . . . ?
C19 C20 C21 C26 -66.1(4) . . . . ?
C1 C20 C21 C22 -62.4(4) . . . . ?
C19 C20 C21 C22 116.7(3) . . . . ?
C31 O1 C22 C23 -25.6(5) . . . . ?
C31 O1 C22 C21 158.3(3) . . . . ?
C26 C21 C22 O1 177.2(3) . . . . ?
C20 C21 C22 O1 -5.5(5) . . . . ?
C26 C21 C22 C23 0.9(5) . . . . ?
C20 C21 C22 C23 178.2(3) . . . . ?
O1 C22 C23 C24 -176.6(3) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C23 C24 C25 C27 177.9(4) . . . . ?
C22 C21 C26 C25 -0.3(5) . . . . ?
C20 C21 C26 C25 -177.6(3) . . . . ?
C24 C25 C26 C21 -0.5(6) . . . . ?
C27 C25 C26 C21 -177.6(4) . . . . ?
C24 C25 C27 C30 -100.8(8) . . . . ?
C26 C25 C27 C30 76.2(8) . . . . ?
C24 C25 C27 C28' 49.5(7) . . . . ?
C26 C25 C27 C28' -133.5(5) . . . . ?
C24 C25 C27 C29' 177.9(7) . . . . ?
C26 C25 C27 C29' -5.1(8) . . . . ?
C24 C25 C27 C28 23.3(8) . . . . ?
C26 C25 C27 C28 -159.7(7) . . . . ?
C24 C25 C27 C29 136.4(6) . . . . ?
C26 C25 C27 C29 -46.6(7) . . . . ?
C24 C25 C27 C30' -66.7(6) . . . . ?
C26 C25 C27 C30' 110.3(5) . . . . ?
C22 O1 C31 C32 -178.7(3) . . . . ?
O1 C31 C32 C33 58.3(4) . . . . ?
C31 C32 C33 C34' 178.6(5) . . . . ?
C31 C32 C33 C34 -165.3(5) . . . . ?
C34' C33 C34 C35 -56.0(19) . . . . ?
C32 C33 C34 C35 166.7(7) . . . . ?
C33 C34 C35 C36 175.7(7) . . . . ?
C34 C35 C36 C37 63.6(9) . . . . ?
C35 C36 C37 C38 133.7(6) . . . . ?
C32 C33 C34' C35' 73.9(9) . . . . ?
C34 C33 C34' C35' 24.5(15) . . . . ?
C33 C34' C35' C36' 159.5(8) . . . . ?
C34' C35' C36' C37' 172.2(8) . . . . ?
C35' C36' C37' C38 165.9(6) . . . . ?
C39 O2 C38 C37' -165.2(4) . . . . ?
C39 O2 C38 C37 165.0(5) . . . . ?
C36' C37' C38 O2 -76.3(7) . . . . ?
C36' C37' C38 C37 20.3(7) . . . . ?
C36 C37 C38 O2 -61.8(7) . . . . ?
C36 C37 C38 C37' -151.9(14) . . . . ?
C38 O2 C39 C44 0.9(6) . . . . ?
C38 O2 C39 C40 178.5(4) . . . . ?
O2 C39 C40 C41 -178.0(3) . . . . ?
C44 C39 C40 C41 -0.2(5) . . . . ?
O2 C39 C40 C10 0.9(4) . . . . ?
C44 C39 C40 C10 178.7(3) . . . . ?
C9 C10 C40 C41 -109.7(3) . . . . ?
C11 C10 C40 C41 74.7(4) . . . . ?
C9 C10 C40 C39 71.4(4) . . . . ?
C11 C10 C40 C39 -104.2(3) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C10 C40 C41 C42 -179.4(3) . . . . ?
C40 C41 C42 C43 1.2(5) . . . . ?
C40 C41 C42 C45 179.9(3) . . . . ?
C41 C42 C43 C44 -1.2(5) . . . . ?
C45 C42 C43 C44 -179.8(3) . . . . ?
O2 C39 C44 C43 177.8(3) . . . . ?
C40 C39 C44 C43 0.3(5) . . . . ?
C42 C43 C44 C39 0.5(5) . . . . ?
C43 C42 C45 C47 107.3(4) . . . . ?
C41 C42 C45 C47 -71.4(4) . . . . ?
C43 C42 C45 C46 -13.4(4) . . . . ?
C41 C42 C45 C46 168.0(3) . . . . ?
C43 C42 C45 C48 -132.4(3) . . . . ?
C41 C42 C45 C48 49.0(4) . . . . ?
C6 C5 C49 C50 -111.7(3) . . . . ?
C4 C5 C49 C50 62.7(4) . . . . ?
C6 C5 C49 C54 69.4(4) . . . . ?
C4 C5 C49 C54 -116.2(3) . . . . ?
C54 C49 C50 C51 2.6(5) . . . . ?
C5 C49 C50 C51 -176.3(3) . . . . ?
C49 C50 C51 C52 -0.6(5) . . . . ?
C50 C51 C52 C53 -1.6(5) . . . . ?
C50 C51 C52 N5 175.6(3) . . . . ?
O4 N5 C52 C53 -7.7(5) . . . . ?
O3 N5 C52 C53 172.3(3) . . . . ?
O4 N5 C52 C51 175.0(3) . . . . ?
O3 N5 C52 C51 -5.0(5) . . . . ?
C51 C52 C53 C54 1.7(5) . . . . ?
N5 C52 C53 C54 -175.5(3) . . . . ?
C52 C53 C54 C49 0.4(5) . . . . ?
C50 C49 C54 C53 -2.5(5) . . . . ?
C5 C49 C54 C53 176.4(3) . . . . ?
C16 C15 C55 C56 -60.8(5) . . . . ?
C14 C15 C55 C56 110.4(4) . . . . ?
C16 C15 C55 C60 119.8(4) . . . . ?
C14 C15 C55 C60 -69.0(4) . . . . ?
C60 C55 C56 C57 1.8(5) . . . . ?
C15 C55 C56 C57 -177.6(3) . . . . ?
C55 C56 C57 C58 0.7(6) . . . . ?
C56 C57 C58 C59 -2.0(6) . . . . ?
C56 C57 C58 N6 175.8(3) . . . . ?
O5 N6 C58 C59 -165.3(4) . . . . ?
O6 N6 C58 C59 12.7(5) . . . . ?
O5 N6 C58 C57 16.9(5) . . . . ?
O6 N6 C58 C57 -165.2(3) . . . . ?
C57 C58 C59 C60 0.7(5) . . . . ?
N6 C58 C59 C60 -177.0(3) . . . . ?
C58 C59 C60 C55 2.0(5) . . . . ?
C56 C55 C60 C59 -3.2(5) . . . . ?
C15 C55 C60 C59 176.2(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 118 62 ' '
2 0.042 0.036 0.119 7 1 ' '
3 0.499 1.498 1.498 484 232 ' '
4 0.944 0.961 0.864 5 2 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        67.75
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.195


