# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       yohgo@med.toho-u.ac.jp
_publ_contact_author_name        'Yoshiki Ohgo'
_publ_author_name                'Yoshiki Ohgo'

data_[Fe(EtioCn)(BuNC)2]ClO4
_database_code_depnum_ccdc_archive 'CCDC 855442'
#TrackingRef '- EtioCnBuNC2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Corrphycene
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H54 Cl Fe N6 O4'
_chemical_formula_weight         798.2

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015
;
International Tables Vol C Tables 6.1.1.4 and
S. Sasaki (1989). Numerical Tables of Anomalous Scattering Factors
Calculated by the Cromer and Liberman's Method,
KEK Report, 88-14, 1-136.
;
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031
;
International Tables Vol C Tables 6.1.1.4 and
S. Sasaki (1989). Numerical Tables of Anomalous Scattering Factors
Calculated by the Cromer and Liberman's Method,
KEK Report, 88-14, 1-136.
;
O O 0.0065 0.0057
;
International Tables Vol C Tables 6.1.1.4 and
S. Sasaki (1989). Numerical Tables of Anomalous Scattering Factors
Calculated by the Cromer and Liberman's Method,
KEK Report, 88-14, 1-136.
;
Cl Cl 0.1253 0.1495
;
International Tables Vol C Tables 6.1.1.4 and
S. Sasaki (1989). Numerical Tables of Anomalous Scattering Factors
Calculated by the Cromer and Liberman's Method,
KEK Report, 88-14, 1-136.
;
Fe Fe 0.2961 0.8004
;
International Tables Vol C Tables 6.1.1.4 and
S. Sasaki (1989). Numerical Tables of Anomalous Scattering Factors
Calculated by the Cromer and Liberman's Method,
KEK Report, 88-14, 1-136.
;

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   44.698(8)
_cell_length_b                   43.079(7)
_cell_length_c                   8.486(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16339(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    296
_cell_measurement_reflns_used    21651
_cell_measurement_theta_min      2.0343
_cell_measurement_theta_max      39.2181

_exptl_crystal_description       platelet
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.1610
_exptl_crystal_size_mid          0.1030
_exptl_crystal_size_min          0.0560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6864
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
MULABS, Blessing, R. H., 1995, Acta Cryst. A51, 33-38
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.68878
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'KEK PF-AR NW2 Station Undulator'
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'Rigaku AFC-8 with Mercury CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean 14.7059
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62992
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_h_max       82
_diffrn_reflns_limit_k_min       -79
_diffrn_reflns_limit_k_max       79
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.0343
_diffrn_reflns_theta_max         39.2181
_reflns_number_total             22491
_reflns_number_gt                15179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SV (Nemoto & Ohashi, 1993)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(9)
_refine_ls_number_reflns         22491
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.270644(4) 0.365372(5) 0.69199(3) 0.01566(4) Uani 1 1 d . . .
Cl1 Cl 0.356797(9) 0.493987(10) 1.15473(6) 0.02468(8) Uani 1 1 d . . .
N1 N 0.29776(3) 0.35534(3) 0.52222(18) 0.0176(2) Uani 1 1 d . . .
N2 N 0.25765(3) 0.39399(3) 0.53034(18) 0.0172(2) Uani 1 1 d . . .
N3 N 0.23977(3) 0.38356(3) 0.84141(19) 0.0184(2) Uani 1 1 d . . .
N4 N 0.29113(3) 0.33357(3) 0.82910(19) 0.0187(2) Uani 1 1 d . . .
N5 N 0.31568(3) 0.41829(3) 0.7374(2) 0.0208(2) Uani 1 1 d . . .
N6 N 0.22153(3) 0.31769(4) 0.6144(2) 0.0269(3) Uani 1 1 d . . .
O1 O 0.32921(5) 0.51023(6) 1.1275(4) 0.0704(8) Uani 1 1 d . . .
O2 O 0.35094(5) 0.46129(4) 1.1692(2) 0.0434(4) Uani 1 1 d . . .
O3 O 0.37677(5) 0.49878(5) 1.0249(3) 0.0471(5) Uani 1 1 d . . .
O4 O 0.37075(4) 0.50541(4) 1.2973(2) 0.0344(3) Uani 1 1 d . . .
C1 C 0.32378(3) 0.33923(4) 0.5173(2) 0.0192(3) Uani 1 1 d . . .
C2 C 0.33848(4) 0.34458(4) 0.3674(2) 0.0211(3) Uani 1 1 d . . .
C3 C 0.32118(4) 0.36499(4) 0.2830(2) 0.0188(3) Uani 1 1 d . . .
C4 C 0.29586(3) 0.37220(4) 0.3836(2) 0.0175(2) Uani 1 1 d . . .
C5 C 0.27315(3) 0.39441(4) 0.3888(2) 0.0172(2) Uani 1 1 d . . .
C6 C 0.26432(3) 0.42124(4) 0.2970(2) 0.0182(3) Uani 1 1 d . . .
C7 C 0.24413(3) 0.43715(4) 0.3900(2) 0.0193(3) Uani 1 1 d . . .
C8 C 0.24075(3) 0.42007(4) 0.5357(2) 0.0182(3) Uani 1 1 d . . .
C9 C 0.22495(3) 0.42823(4) 0.6700(2) 0.0199(3) Uani 1 1 d . . .
H9 H 0.2140 0.4465 0.6666 0.024 Uiso 1 1 calc R . .
C10 C 0.22421(3) 0.41135(4) 0.8087(2) 0.0191(3) Uani 1 1 d . . .
C11 C 0.20471(3) 0.41907(4) 0.9382(2) 0.0207(3) Uani 1 1 d . . .
C12 C 0.20701(3) 0.39593(4) 1.0453(2) 0.0209(3) Uani 1 1 d . . .
C13 C 0.22895(3) 0.37387(4) 0.9836(2) 0.0199(3) Uani 1 1 d . . .
C14 C 0.23576(4) 0.34702(5) 1.0700(3) 0.0254(3) Uani 1 1 d . . .
H14 H 0.2222 0.3434 1.1508 0.030 Uiso 1 1 calc R . .
C15 C 0.25792(4) 0.32479(5) 1.0630(3) 0.0256(3) Uani 1 1 d . . .
H15 H 0.2555 0.3093 1.1385 0.031 Uiso 1 1 calc R . .
C16 C 0.28337(4) 0.32000(4) 0.9684(2) 0.0209(3) Uani 1 1 d . . .
C17 C 0.30641(4) 0.29851(4) 1.0208(2) 0.0240(3) Uani 1 1 d . . .
C18 C 0.32848(4) 0.29925(4) 0.9110(2) 0.0233(3) Uani 1 1 d . . .
C19 C 0.31874(4) 0.31993(4) 0.7884(2) 0.0204(3) Uani 1 1 d . . .
C20 C 0.33379(4) 0.32263(4) 0.6468(2) 0.0223(3) Uani 1 1 d . . .
H20 H 0.3521 0.3125 0.6377 0.027 Uiso 1 1 calc R . .
C21 C 0.36863(4) 0.33158(5) 0.3224(3) 0.0297(4) Uani 1 1 d . . .
H21A H 0.3694 0.3286 0.2091 0.036 Uiso 1 1 calc R . .
H21B H 0.3713 0.3115 0.3719 0.036 Uiso 1 1 calc R . .
C22 C 0.39400(5) 0.35312(7) 0.3728(4) 0.0424(6) Uani 1 1 d . . .
H22A H 0.3916 0.3729 0.3227 0.064 Uiso 1 1 calc R . .
H22B H 0.4128 0.3442 0.3421 0.064 Uiso 1 1 calc R . .
H22C H 0.3935 0.3557 0.4851 0.064 Uiso 1 1 calc R . .
C23 C 0.32789(4) 0.37784(4) 0.1233(2) 0.0239(3) Uani 1 1 d . . .
H23A H 0.3345 0.3989 0.1332 0.036 Uiso 1 1 calc R . .
H23B H 0.3102 0.3771 0.0596 0.036 Uiso 1 1 calc R . .
H23C H 0.3433 0.3657 0.0745 0.036 Uiso 1 1 calc R . .
C24 C 0.27571(4) 0.43134(4) 0.1405(2) 0.0224(3) Uani 1 1 d . . .
H24A H 0.2636 0.4481 0.1018 0.034 Uiso 1 1 calc R . .
H24B H 0.2748 0.4143 0.0680 0.034 Uiso 1 1 calc R . .
H24C H 0.2961 0.4382 0.1507 0.034 Uiso 1 1 calc R . .
C25 C 0.23046(4) 0.46814(4) 0.3556(2) 0.0220(3) Uani 1 1 d . . .
H25A H 0.2126 0.4708 0.4194 0.026 Uiso 1 1 calc R . .
H25B H 0.2246 0.4690 0.2456 0.026 Uiso 1 1 calc R . .
C26 C 0.25260(5) 0.49438(5) 0.3909(3) 0.0328(4) Uani 1 1 d . . .
H26A H 0.2584 0.4935 0.4997 0.049 Uiso 1 1 calc R . .
H26B H 0.2433 0.5140 0.3697 0.049 Uiso 1 1 calc R . .
H26C H 0.2700 0.4921 0.3254 0.049 Uiso 1 1 calc R . .
C27 C 0.18494(4) 0.44712(4) 0.9452(3) 0.0276(3) Uani 1 1 d . . .
H27A H 0.1688 0.4448 0.8717 0.041 Uiso 1 1 calc R . .
H27B H 0.1964 0.4653 0.9187 0.041 Uiso 1 1 calc R . .
H27C H 0.1770 0.4493 1.0498 0.041 Uiso 1 1 calc R . .
C28 C 0.18997(4) 0.39302(5) 1.1971(3) 0.0251(3) Uani 1 1 d . . .
H28A H 0.1855 0.4136 1.2375 0.030 Uiso 1 1 calc R . .
H28B H 0.2022 0.3824 1.2742 0.030 Uiso 1 1 calc R . .
C29 C 0.16068(4) 0.37503(6) 1.1733(3) 0.0364(5) Uani 1 1 d . . .
H29A H 0.1486 0.3854 1.0961 0.055 Uiso 1 1 calc R . .
H29B H 0.1500 0.3740 1.2713 0.055 Uiso 1 1 calc R . .
H29C H 0.1651 0.3544 1.1377 0.055 Uiso 1 1 calc R . .
C30 C 0.30518(5) 0.27809(5) 1.1648(3) 0.0342(5) Uani 1 1 d . . .
H30A H 0.3250 0.2762 1.2100 0.041 Uiso 1 1 calc R . .
H30B H 0.2922 0.2874 1.2431 0.041 Uiso 1 1 calc R . .
C31 C 0.29357(15) 0.24634(9) 1.1222(6) 0.108(2) Uani 1 1 d . . .
H31A H 0.2747 0.2483 1.0688 0.162 Uiso 1 1 calc R . .
H31B H 0.2909 0.2343 1.2163 0.162 Uiso 1 1 calc R . .
H31C H 0.3077 0.2361 1.0542 0.162 Uiso 1 1 calc R . .
C32 C 0.35782(4) 0.28210(5) 0.9116(3) 0.0319(4) Uani 1 1 d . . .
H32A H 0.3603 0.2716 1.0105 0.048 Uiso 1 1 calc R . .
H32B H 0.3739 0.2966 0.8970 0.048 Uiso 1 1 calc R . .
H32C H 0.3580 0.2672 0.8275 0.048 Uiso 1 1 calc R . .
C33 C 0.29924(3) 0.39776(4) 0.7411(2) 0.0181(2) Uani 1 1 d . . .
C34 C 0.33551(3) 0.44439(4) 0.7015(2) 0.0202(3) Uani 1 1 d . . .
C35 C 0.36543(4) 0.43810(5) 0.7814(3) 0.0258(3) Uani 1 1 d . . .
H35A H 0.3624 0.4357 0.8927 0.039 Uiso 1 1 calc R . .
H35B H 0.3787 0.4552 0.7627 0.039 Uiso 1 1 calc R . .
H35C H 0.3740 0.4194 0.7391 0.039 Uiso 1 1 calc R . .
C36 C 0.33827(5) 0.44576(5) 0.5230(3) 0.0320(4) Uani 1 1 d . . .
H36A H 0.3473 0.4270 0.4853 0.048 Uiso 1 1 calc R . .
H36B H 0.3505 0.4632 0.4938 0.048 Uiso 1 1 calc R . .
H36C H 0.3187 0.4480 0.4772 0.048 Uiso 1 1 calc R . .
C37 C 0.32062(5) 0.47370(5) 0.7661(3) 0.0324(4) Uani 1 1 d . . .
H37A H 0.3017 0.4767 0.7151 0.049 Uiso 1 1 calc R . .
H37B H 0.3333 0.4913 0.7463 0.049 Uiso 1 1 calc R . .
H37C H 0.3176 0.4715 0.8776 0.049 Uiso 1 1 calc R . .
C38 C 0.24072(4) 0.33486(4) 0.6362(2) 0.0216(3) Uani 1 1 d . . .
C39 C 0.19445(4) 0.29886(5) 0.5918(3) 0.0323(4) Uani 1 1 d . . .
C40 C 0.17993(6) 0.31092(7) 0.4406(5) 0.0495(7) Uani 1 1 d . . .
H40A H 0.1757 0.3327 0.4517 0.074 Uiso 1 1 calc R . .
H40B H 0.1616 0.2998 0.4216 0.074 Uiso 1 1 calc R . .
H40C H 0.1933 0.3078 0.3536 0.074 Uiso 1 1 calc R . .
C41 C 0.17447(6) 0.30505(9) 0.7341(5) 0.0638(10) Uani 1 1 d . . .
H41A H 0.1842 0.2978 0.8279 0.096 Uiso 1 1 calc R . .
H41B H 0.1558 0.2943 0.7210 0.096 Uiso 1 1 calc R . .
H41C H 0.1708 0.3269 0.7430 0.096 Uiso 1 1 calc R . .
C42 C 0.20398(7) 0.26503(6) 0.5840(5) 0.0548(9) Uani 1 1 d . . .
H42A H 0.2180 0.2623 0.4996 0.082 Uiso 1 1 calc R . .
H42B H 0.1868 0.2522 0.5657 0.082 Uiso 1 1 calc R . .
H42C H 0.2132 0.2592 0.6819 0.082 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01600(7) 0.01836(8) 0.01262(9) 0.00147(8) 0.00121(7) -0.00081(7)
Cl1 0.02715(16) 0.02744(18) 0.01946(19) -0.00104(15) -0.00155(14) -0.00114(14)
N1 0.0191(5) 0.0203(5) 0.0134(5) 0.0002(5) 0.0017(4) 0.0006(4)
N2 0.0182(4) 0.0205(5) 0.0129(5) 0.0007(5) 0.0008(4) 0.0010(4)
N3 0.0178(5) 0.0224(6) 0.0150(6) 0.0008(5) 0.0024(4) -0.0004(4)
N4 0.0198(5) 0.0210(6) 0.0152(6) 0.0026(5) 0.0011(4) -0.0001(4)
N5 0.0216(5) 0.0239(6) 0.0169(6) 0.0005(5) 0.0007(5) -0.0006(5)
N6 0.0253(6) 0.0271(7) 0.0285(9) -0.0028(6) 0.0007(6) -0.0035(5)
O1 0.0593(11) 0.0911(16) 0.0608(17) -0.0399(14) -0.0327(11) 0.0453(12)
O2 0.0659(11) 0.0357(8) 0.0285(10) 0.0003(7) 0.0035(8) -0.0198(8)
O3 0.0626(11) 0.0487(10) 0.0300(10) 0.0000(8) 0.0174(9) -0.0225(9)
O4 0.0406(8) 0.0358(8) 0.0267(8) -0.0026(7) -0.0114(6) -0.0069(6)
C1 0.0215(6) 0.0198(6) 0.0165(7) 0.0006(5) 0.0029(5) 0.0022(5)
C2 0.0243(6) 0.0234(7) 0.0156(7) 0.0010(6) 0.0042(5) 0.0044(5)
C3 0.0232(6) 0.0197(6) 0.0136(6) -0.0011(5) 0.0040(5) 0.0004(5)
C4 0.0198(5) 0.0189(6) 0.0137(6) 0.0000(5) 0.0007(5) -0.0007(4)
C5 0.0186(5) 0.0206(6) 0.0126(6) 0.0010(5) -0.0002(5) 0.0007(4)
C6 0.0185(5) 0.0219(6) 0.0142(6) 0.0025(5) -0.0009(5) -0.0008(5)
C7 0.0194(5) 0.0216(6) 0.0170(7) 0.0030(5) -0.0006(5) 0.0018(5)
C8 0.0173(5) 0.0223(6) 0.0151(7) 0.0022(5) 0.0007(5) 0.0020(5)
C9 0.0182(5) 0.0231(6) 0.0183(8) 0.0030(6) 0.0013(5) 0.0019(5)
C10 0.0164(5) 0.0245(7) 0.0164(7) 0.0003(6) 0.0023(5) 0.0010(5)
C11 0.0189(5) 0.0250(7) 0.0181(7) -0.0022(6) 0.0017(5) -0.0009(5)
C12 0.0185(5) 0.0264(7) 0.0179(7) -0.0004(6) 0.0043(5) -0.0015(5)
C13 0.0182(5) 0.0255(7) 0.0161(7) 0.0006(6) 0.0022(5) -0.0014(5)
C14 0.0230(6) 0.0318(8) 0.0214(8) 0.0073(7) 0.0072(6) 0.0012(6)
C15 0.0252(7) 0.0303(8) 0.0212(8) 0.0093(7) 0.0059(6) 0.0018(6)
C16 0.0227(6) 0.0223(7) 0.0178(7) 0.0061(5) 0.0022(5) -0.0004(5)
C17 0.0266(7) 0.0273(8) 0.0181(8) 0.0078(6) 0.0009(6) 0.0023(6)
C18 0.0253(6) 0.0252(7) 0.0195(8) 0.0040(6) 0.0007(6) 0.0043(5)
C19 0.0207(6) 0.0220(7) 0.0184(7) 0.0036(6) 0.0009(5) 0.0024(5)
C20 0.0226(6) 0.0263(7) 0.0179(7) 0.0043(6) 0.0034(5) 0.0051(5)
C21 0.0292(7) 0.0333(9) 0.0268(10) 0.0067(8) 0.0113(7) 0.0126(7)
C22 0.0248(8) 0.0606(15) 0.0417(15) 0.0110(13) 0.0049(9) 0.0061(9)
C23 0.0311(7) 0.0264(7) 0.0141(7) 0.0015(6) 0.0052(6) 0.0029(6)
C24 0.0251(6) 0.0261(7) 0.0158(7) 0.0039(6) 0.0014(5) 0.0021(5)
C25 0.0233(6) 0.0228(7) 0.0198(8) 0.0032(6) -0.0010(5) 0.0032(5)
C26 0.0363(9) 0.0237(8) 0.0385(13) -0.0019(8) -0.0068(9) 0.0014(7)
C27 0.0253(6) 0.0310(8) 0.0264(9) -0.0027(8) 0.0071(7) 0.0060(6)
C28 0.0214(6) 0.0357(8) 0.0183(7) -0.0021(7) 0.0061(6) -0.0034(6)
C29 0.0210(7) 0.0547(12) 0.0335(13) 0.0034(10) 0.0062(7) -0.0090(7)
C30 0.0374(9) 0.0381(10) 0.0271(11) 0.0172(9) 0.0043(8) 0.0080(8)
C31 0.205(6) 0.054(2) 0.066(3) 0.038(2) -0.048(4) -0.055(3)
C32 0.0314(8) 0.0391(10) 0.0253(10) 0.0088(8) 0.0035(7) 0.0159(7)
C33 0.0193(5) 0.0220(6) 0.0130(6) 0.0018(5) 0.0018(5) 0.0006(5)
C34 0.0188(5) 0.0218(6) 0.0201(7) 0.0014(6) -0.0001(5) -0.0030(4)
C35 0.0196(6) 0.0309(8) 0.0269(9) -0.0001(7) -0.0024(6) -0.0002(6)
C36 0.0364(9) 0.0407(11) 0.0189(9) 0.0051(8) 0.0012(7) -0.0104(8)
C37 0.0301(8) 0.0243(8) 0.0427(13) -0.0048(9) -0.0060(8) 0.0035(6)
C38 0.0218(6) 0.0242(7) 0.0187(7) 0.0002(6) 0.0025(5) 0.0017(5)
C39 0.0264(7) 0.0347(10) 0.0358(12) 0.0013(9) -0.0002(8) -0.0100(7)
C40 0.0431(11) 0.0547(15) 0.0506(18) 0.0053(15) -0.0175(13) -0.0121(11)
C41 0.0440(13) 0.082(2) 0.065(3) 0.0000(19) 0.0289(15) -0.0182(14)
C42 0.0634(17) 0.0303(11) 0.071(3) -0.0018(13) -0.0086(17) -0.0122(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9316(14) . ?
Fe1 C38 1.9342(18) . ?
Fe1 N2 1.9336(15) . ?
Fe1 C33 1.9375(16) . ?
Fe1 N4 2.0172(15) . ?
Fe1 N3 2.0312(15) . ?
Cl1 O3 1.433(2) . ?
Cl1 O1 1.4363(19) . ?
Cl1 O2 1.4377(17) . ?
Cl1 O4 1.4472(17) . ?
N1 C1 1.355(2) . ?
N1 C4 1.385(2) . ?
N2 C8 1.355(2) . ?
N2 C5 1.387(2) . ?
N3 C13 1.365(2) . ?
N3 C10 1.412(2) . ?
N4 C16 1.364(2) . ?
N4 C19 1.410(2) . ?
N5 C33 1.151(2) . ?
N5 C34 1.464(2) . ?
N6 C38 1.148(2) . ?
N6 C39 1.470(2) . ?
C1 C20 1.385(3) . ?
C1 C2 1.450(3) . ?
C2 C3 1.373(2) . ?
C2 C21 1.509(2) . ?
C3 C4 1.451(2) . ?
C3 C23 1.494(3) . ?
C4 C5 1.395(2) . ?
C5 C6 1.448(2) . ?
C6 C7 1.381(2) . ?
C6 C24 1.487(3) . ?
C7 C8 1.447(2) . ?
C7 C25 1.497(2) . ?
C8 C9 1.386(2) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.442(2) . ?
C11 C12 1.353(3) . ?
C11 C27 1.498(2) . ?
C12 C13 1.462(2) . ?
C12 C28 1.501(3) . ?
C13 C14 1.403(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.455(2) . ?
C17 C18 1.357(3) . ?
C17 C30 1.507(3) . ?
C18 C19 1.437(3) . ?
C18 C32 1.505(2) . ?
C19 C20 1.382(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.526(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.532(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.535(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.507(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C36 1.521(3) . ?
C34 C35 1.523(2) . ?
C34 C37 1.529(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 C42 1.520(4) . ?
C39 C41 1.525(4) . ?
C39 C40 1.529(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C38 95.70(7) . . ?
N1 Fe1 N2 78.58(6) . . ?
C38 Fe1 N2 92.97(7) . . ?
N1 Fe1 C33 84.71(6) . . ?
C38 Fe1 C33 176.59(7) . . ?
N2 Fe1 C33 83.79(7) . . ?
N1 Fe1 N4 89.62(6) . . ?
C38 Fe1 N4 89.64(7) . . ?
N2 Fe1 N4 168.11(6) . . ?
C33 Fe1 N4 93.75(6) . . ?
N1 Fe1 N3 168.00(6) . . ?
C38 Fe1 N3 86.85(7) . . ?
N2 Fe1 N3 89.59(6) . . ?
C33 Fe1 N3 92.07(6) . . ?
N4 Fe1 N3 102.14(6) . . ?
O3 Cl1 O1 109.93(17) . . ?
O3 Cl1 O2 108.66(12) . . ?
O1 Cl1 O2 109.55(15) . . ?
O3 Cl1 O4 108.97(11) . . ?
O1 Cl1 O4 109.81(13) . . ?
O2 Cl1 O4 109.90(11) . . ?
C1 N1 C4 107.16(14) . . ?
C1 N1 Fe1 132.55(13) . . ?
C4 N1 Fe1 118.52(10) . . ?
C8 N2 C5 107.26(14) . . ?
C8 N2 Fe1 132.26(12) . . ?
C5 N2 Fe1 118.21(10) . . ?
C13 N3 C10 104.99(14) . . ?
C13 N3 Fe1 132.42(12) . . ?
C10 N3 Fe1 122.59(12) . . ?
C16 N4 C19 104.87(14) . . ?
C16 N4 Fe1 132.50(11) . . ?
C19 N4 Fe1 122.61(12) . . ?
C33 N5 C34 169.47(19) . . ?
C38 N6 C39 172.9(2) . . ?
N1 C1 C20 121.14(16) . . ?
N1 C1 C2 109.54(15) . . ?
C20 C1 C2 129.17(14) . . ?
C3 C2 C1 107.72(14) . . ?
C3 C2 C21 127.52(17) . . ?
C1 C2 C21 124.59(16) . . ?
C2 C3 C4 105.62(15) . . ?
C2 C3 C23 126.67(15) . . ?
C4 C3 C23 127.67(15) . . ?
N1 C4 C5 112.20(14) . . ?
N1 C4 C3 109.86(13) . . ?
C5 C4 C3 137.05(16) . . ?
N2 C5 C4 112.41(14) . . ?
N2 C5 C6 109.88(14) . . ?
C4 C5 C6 136.77(15) . . ?
C7 C6 C5 105.48(15) . . ?
C7 C6 C24 126.06(15) . . ?
C5 C6 C24 128.34(15) . . ?
C6 C7 C8 107.70(14) . . ?
C6 C7 C25 126.73(16) . . ?
C8 C7 C25 125.28(16) . . ?
N2 C8 C9 121.47(15) . . ?
N2 C8 C7 109.57(14) . . ?
C9 C8 C7 128.82(15) . . ?
C10 C9 C8 125.33(15) . . ?
C10 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
C9 C10 N3 126.95(15) . . ?
C9 C10 C11 122.79(15) . . ?
N3 C10 C11 110.07(15) . . ?
C12 C11 C10 107.24(14) . . ?
C12 C11 C27 127.75(17) . . ?
C10 C11 C27 124.97(17) . . ?
C11 C12 C13 106.80(16) . . ?
C11 C12 C28 126.82(16) . . ?
C13 C12 C28 126.38(17) . . ?
N3 C13 C14 129.56(16) . . ?
N3 C13 C12 110.83(15) . . ?
C14 C13 C12 119.61(17) . . ?
C15 C14 C13 134.93(17) . . ?
C15 C14 H14 112.5 . . ?
C13 C14 H14 112.5 . . ?
C14 C15 C16 134.96(18) . . ?
C14 C15 H15 112.5 . . ?
C16 C15 H15 112.5 . . ?
N4 C16 C15 129.60(16) . . ?
N4 C16 C17 110.97(15) . . ?
C15 C16 C17 119.40(16) . . ?
C18 C17 C16 106.84(16) . . ?
C18 C17 C30 126.66(17) . . ?
C16 C17 C30 126.43(17) . . ?
C17 C18 C19 106.94(15) . . ?
C17 C18 C32 128.27(18) . . ?
C19 C18 C32 124.79(17) . . ?
C20 C19 N4 127.19(16) . . ?
C20 C19 C18 122.28(15) . . ?
N4 C19 C18 110.24(15) . . ?
C19 C20 C1 125.15(15) . . ?
C19 C20 H20 117.4 . . ?
C1 C20 H20 117.4 . . ?
C2 C21 C22 111.53(18) . . ?
C2 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C2 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 H24A 109.5 . . ?
C6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 110.89(14) . . ?
C7 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C7 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 C29 111.25(18) . . ?
C12 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C12 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C17 110.3(3) . . ?
C31 C30 H30A 109.6 . . ?
C17 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C17 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 H32A 109.5 . . ?
C18 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C18 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 Fe1 165.72(16) . . ?
N5 C34 C36 106.63(15) . . ?
N5 C34 C35 107.60(14) . . ?
C36 C34 C35 112.29(16) . . ?
N5 C34 C37 107.21(14) . . ?
C36 C34 C37 111.12(18) . . ?
C35 C34 C37 111.67(16) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 Fe1 173.88(18) . . ?
N6 C39 C42 107.70(19) . . ?
N6 C39 C41 106.4(2) . . ?
C42 C39 C41 111.5(3) . . ?
N6 C39 C40 105.74(19) . . ?
C42 C39 C40 114.1(3) . . ?
C41 C39 C40 110.9(2) . . ?
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 . . ?

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

C38 Fe1 N1 C1 -103.49(16) . . . . ?
N2 Fe1 N1 C1 164.63(16) . . . . ?
C33 Fe1 N1 C1 79.91(16) . . . . ?
N4 Fe1 N1 C1 -13.89(16) . . . . ?
N3 Fe1 N1 C1 154.8(2) . . . . ?
C38 Fe1 N1 C4 93.84(13) . . . . ?
N2 Fe1 N1 C4 1.96(12) . . . . ?
C33 Fe1 N1 C4 -82.76(12) . . . . ?
N4 Fe1 N1 C4 -176.56(12) . . . . ?
N3 Fe1 N1 C4 -7.9(4) . . . . ?
N1 Fe1 N2 C8 -162.96(15) . . . . ?
C38 Fe1 N2 C8 101.82(15) . . . . ?
C33 Fe1 N2 C8 -77.13(15) . . . . ?
N4 Fe1 N2 C8 -155.7(3) . . . . ?
N3 Fe1 N2 C8 15.00(15) . . . . ?
N1 Fe1 N2 C5 -2.48(12) . . . . ?
C38 Fe1 N2 C5 -97.70(13) . . . . ?
C33 Fe1 N2 C5 83.35(12) . . . . ?
N4 Fe1 N2 C5 4.7(4) . . . . ?
N3 Fe1 N2 C5 175.48(12) . . . . ?
N1 Fe1 N3 C13 177.0(2) . . . . ?
C38 Fe1 N3 C13 74.33(16) . . . . ?
N2 Fe1 N3 C13 167.32(16) . . . . ?
C33 Fe1 N3 C13 -108.91(16) . . . . ?
N4 Fe1 N3 C13 -14.62(16) . . . . ?
N1 Fe1 N3 C10 -2.3(4) . . . . ?
C38 Fe1 N3 C10 -104.95(14) . . . . ?
N2 Fe1 N3 C10 -11.96(13) . . . . ?
C33 Fe1 N3 C10 71.81(13) . . . . ?
N4 Fe1 N3 C10 166.10(12) . . . . ?
N1 Fe1 N4 C16 -165.80(16) . . . . ?
C38 Fe1 N4 C16 -70.10(17) . . . . ?
N2 Fe1 N4 C16 -172.9(2) . . . . ?
C33 Fe1 N4 C16 109.53(17) . . . . ?
N3 Fe1 N4 C16 16.60(17) . . . . ?
N1 Fe1 N4 C19 12.67(14) . . . . ?
C38 Fe1 N4 C19 108.37(14) . . . . ?
N2 Fe1 N4 C19 5.6(4) . . . . ?
C33 Fe1 N4 C19 -72.00(14) . . . . ?
N3 Fe1 N4 C19 -164.93(13) . . . . ?
C4 N1 C1 C20 172.94(16) . . . . ?
Fe1 N1 C1 C20 8.8(3) . . . . ?
C4 N1 C1 C2 -2.97(19) . . . . ?
Fe1 N1 C1 C2 -167.08(12) . . . . ?
N1 C1 C2 C3 1.6(2) . . . . ?
C20 C1 C2 C3 -173.87(18) . . . . ?
N1 C1 C2 C21 177.19(17) . . . . ?
C20 C1 C2 C21 1.7(3) . . . . ?
C1 C2 C3 C4 0.39(19) . . . . ?
C21 C2 C3 C4 -175.03(18) . . . . ?
C1 C2 C3 C23 178.33(17) . . . . ?
C21 C2 C3 C23 2.9(3) . . . . ?
C1 N1 C4 C5 -167.85(14) . . . . ?
Fe1 N1 C4 C5 -1.13(18) . . . . ?
C1 N1 C4 C3 3.24(18) . . . . ?
Fe1 N1 C4 C3 169.97(11) . . . . ?
C2 C3 C4 N1 -2.23(19) . . . . ?
C23 C3 C4 N1 179.85(16) . . . . ?
C2 C3 C4 C5 165.63(19) . . . . ?
C23 C3 C4 C5 -12.3(3) . . . . ?
C8 N2 C5 C4 167.57(14) . . . . ?
Fe1 N2 C5 C4 2.59(18) . . . . ?
C8 N2 C5 C6 -3.24(18) . . . . ?
Fe1 N2 C5 C6 -168.23(10) . . . . ?
N1 C4 C5 N2 -0.90(19) . . . . ?
C3 C4 C5 N2 -168.56(18) . . . . ?
N1 C4 C5 C6 166.45(18) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
N2 C5 C6 C7 2.11(18) . . . . ?
C4 C5 C6 C7 -165.45(19) . . . . ?
N2 C5 C6 C24 178.25(16) . . . . ?
C4 C5 C6 C24 10.7(3) . . . . ?
C5 C6 C7 C8 -0.20(18) . . . . ?
C24 C6 C7 C8 -176.46(16) . . . . ?
C5 C6 C7 C25 173.90(16) . . . . ?
C24 C6 C7 C25 -2.4(3) . . . . ?
C5 N2 C8 C9 -173.04(15) . . . . ?
Fe1 N2 C8 C9 -11.0(2) . . . . ?
C5 N2 C8 C7 3.08(18) . . . . ?
Fe1 N2 C8 C7 165.12(12) . . . . ?
C6 C7 C8 N2 -1.80(19) . . . . ?
C25 C7 C8 N2 -176.01(15) . . . . ?
C6 C7 C8 C9 173.95(17) . . . . ?
C25 C7 C8 C9 -0.3(3) . . . . ?
N2 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C9 C10 -176.04(16) . . . . ?
C8 C9 C10 N3 1.9(3) . . . . ?
C8 C9 C10 C11 -172.69(16) . . . . ?
C13 N3 C10 C9 -172.44(17) . . . . ?
Fe1 N3 C10 C9 7.0(2) . . . . ?
C13 N3 C10 C11 2.75(18) . . . . ?
Fe1 N3 C10 C11 -177.80(11) . . . . ?
C9 C10 C11 C12 172.63(16) . . . . ?
N3 C10 C11 C12 -2.79(19) . . . . ?
C9 C10 C11 C27 -5.1(3) . . . . ?
N3 C10 C11 C27 179.52(16) . . . . ?
C10 C11 C12 C13 1.62(19) . . . . ?
C27 C11 C12 C13 179.22(17) . . . . ?
C10 C11 C12 C28 -177.34(17) . . . . ?
C27 C11 C12 C28 0.3(3) . . . . ?
C10 N3 C13 C14 177.60(19) . . . . ?
Fe1 N3 C13 C14 -1.8(3) . . . . ?
C10 N3 C13 C12 -1.74(18) . . . . ?
Fe1 N3 C13 C12 178.89(12) . . . . ?
C11 C12 C13 N3 0.1(2) . . . . ?
C28 C12 C13 N3 179.04(16) . . . . ?
C11 C12 C13 C14 -179.35(17) . . . . ?
C28 C12 C13 C14 -0.4(3) . . . . ?
N3 C13 C14 C15 14.0(4) . . . . ?
C12 C13 C14 C15 -166.8(2) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C19 N4 C16 C15 -180.0(2) . . . . ?
Fe1 N4 C16 C15 -1.3(3) . . . . ?
C19 N4 C16 C17 2.2(2) . . . . ?
Fe1 N4 C16 C17 -179.15(13) . . . . ?
C14 C15 C16 N4 -14.3(4) . . . . ?
C14 C15 C16 C17 163.3(2) . . . . ?
N4 C16 C17 C18 0.1(2) . . . . ?
C15 C16 C17 C18 -177.94(18) . . . . ?
N4 C16 C17 C30 -176.8(2) . . . . ?
C15 C16 C17 C30 5.1(3) . . . . ?
C16 C17 C18 C19 -2.4(2) . . . . ?
C30 C17 C18 C19 174.6(2) . . . . ?
C16 C17 C18 C32 177.9(2) . . . . ?
C30 C17 C18 C32 -5.2(4) . . . . ?
C16 N4 C19 C20 170.06(18) . . . . ?
Fe1 N4 C19 C20 -8.8(3) . . . . ?
C16 N4 C19 C18 -3.7(2) . . . . ?
Fe1 N4 C19 C18 177.48(12) . . . . ?
C17 C18 C19 C20 -170.23(18) . . . . ?
C32 C18 C19 C20 9.5(3) . . . . ?
C17 C18 C19 N4 3.9(2) . . . . ?
C32 C18 C19 N4 -176.35(18) . . . . ?
N4 C19 C20 C1 -1.0(3) . . . . ?
C18 C19 C20 C1 172.02(18) . . . . ?
N1 C1 C20 C19 1.8(3) . . . . ?
C2 C1 C20 C19 176.84(18) . . . . ?
C3 C2 C21 C22 86.2(3) . . . . ?
C1 C2 C21 C22 -88.4(2) . . . . ?
C6 C7 C25 C26 -77.9(2) . . . . ?
C8 C7 C25 C26 95.3(2) . . . . ?
C11 C12 C28 C29 90.1(2) . . . . ?
C13 C12 C28 C29 -88.6(2) . . . . ?
C18 C17 C30 C31 -82.3(4) . . . . ?
C16 C17 C30 C31 94.1(4) . . . . ?
C34 N5 C33 Fe1 -3.2(14) . . . . ?
N1 Fe1 C33 N5 49.4(6) . . . . ?
N2 Fe1 C33 N5 -29.7(6) . . . . ?
N4 Fe1 C33 N5 138.6(6) . . . . ?
N3 Fe1 C33 N5 -119.0(6) . . . . ?
C33 N5 C34 C36 -10.4(9) . . . . ?
C33 N5 C34 C35 -131.1(9) . . . . ?
C33 N5 C34 C37 108.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        39.23
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.580
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.089

# Attachment '- EtioPcBuNC2_rev.cif'

data_[Fe(EtioPc)(tBuNC)2]ClO4
_database_code_depnum_ccdc_archive 'CCDC 855443'
#TrackingRef '- EtioPcBuNC2_rev.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Porphycene
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H54 Cl1 Fe1 N6 O4'
_chemical_formula_weight         798.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2
_symmetry_space_group_name_Hall  'C 2y'

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

_cell_length_a                   19.281(6)
_cell_length_b                   16.711(5)
_cell_length_c                   7.302(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.917(4)
_cell_angle_gamma                90.00
_cell_volume                     2197.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296
_cell_measurement_reflns_used    3638
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      31.66

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8281
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5276
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4019
_reflns_number_gt                3388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SV (Nemoto & Ohashi, 1993)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0976P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_number_reflns         4019
_refine_ls_number_parameters     334
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.2584(3) 0.0000 0.03513(17) Uani 1 2 d S . .
Cl1A Cl 0.4986(2) -0.2375(2) 0.5671(6) 0.0972(15) Uani 0.32 1 d PD . 1
O1A O 0.44937(18) -0.30563(16) 0.5024(6) 0.079(4) Uiso 0.32 1 d PD . 1
O2A O 0.5396(3) -0.2460(4) 0.7756(6) 0.183(8) Uani 0.32 1 d PD A 1
O3A O 0.5540(2) -0.2444(7) 0.4692(10) 0.279(13) Uiso 0.32 1 d PD . 1
O4A O 0.4617(4) -0.16567(14) 0.5209(13) 0.133(8) Uani 0.32 1 d PD . 1
Cl1B Cl 0.50907(13) -0.25593(15) 0.4730(5) 0.0972(15) Uani 0.18 1 d PD . 2
O1B O 0.55715(18) -0.18650(15) 0.5294(7) 0.105(7) Uani 0.18 1 d PD . 2
O2B O 0.4844(2) -0.2756(4) 0.6333(7) 0.183(8) Uani 0.18 1 d PD . 2
O3B O 0.44450(19) -0.2347(4) 0.3040(6) 0.105(7) Uani 0.18 1 d PD . 2
O4B O 0.5468(3) -0.3210(2) 0.4293(11) 0.055(4) Uani 0.18 1 d PD . 2
N1 N 0.4692(3) 0.1714(5) 0.1251(9) 0.0409(13) Uani 1 1 d . . .
N2 N 0.4714(3) 0.3482(5) 0.1334(8) 0.0417(13) Uani 1 1 d . . .
N3 N 0.66602(10) 0.2565(6) 0.2502(3) 0.0492(6) Uani 1 1 d . C .
C1 C 0.4823(5) 0.0957(5) 0.0665(13) 0.0487(17) Uani 1 1 d . . .
C2 C 0.4514(5) 0.0348(4) 0.1571(11) 0.062(2) Uani 1 1 d D . .
C3 C 0.4195(5) 0.0728(6) 0.2686(12) 0.064(2) Uani 1 1 d . . .
C4 C 0.4301(4) 0.1595(6) 0.2547(10) 0.0504(18) Uani 1 1 d . . .
C5 C 0.4073(4) 0.2155(6) 0.3514(10) 0.060(2) Uani 1 1 d . . .
H5 H 0.3883 0.1937 0.4407 0.072 Uiso 1 1 calc R . .
C6 C 0.4055(4) 0.2972(6) 0.3497(10) 0.059(2) Uani 1 1 d . . .
H6 H 0.3810 0.3186 0.4274 0.071 Uiso 1 1 calc R . .
C7 C 0.4332(4) 0.3561(5) 0.2542(10) 0.0484(16) Uani 1 1 d . . .
C8 C 0.4207(5) 0.4381(7) 0.2746(10) 0.064(2) Uani 1 1 d . B .
C9 C 0.4468(5) 0.4801(5) 0.1571(13) 0.071(2) Uani 1 1 d D . .
C10 C 0.4811(5) 0.4229(5) 0.0687(12) 0.0509(18) Uani 1 1 d . . .
C11 C 0.4422(6) -0.0556(4) 0.1148(16) 0.108(4) Uani 1 1 d D . .
H11A H 0.4361(7) -0.0753(14) 0.194(5) 0.130 Uiso 1 1 calc R . .
H11B H 0.475(2) -0.0712(12) 0.1071(17) 0.130 Uiso 1 1 calc R . .
C12 C 0.3744(8) -0.0734(7) -0.082(2) 0.153(6) Uani 1 1 d . . .
H12A H 0.3316 -0.0441 -0.0826 0.229 Uiso 1 1 calc R . .
H12B H 0.3636 -0.1297 -0.0915 0.229 Uiso 1 1 calc R . .
H12C H 0.3872 -0.0572 -0.1926 0.229 Uiso 1 1 calc R . .
C13 C 0.3822(5) 0.0419(6) 0.4005(14) 0.083(3) Uani 1 1 d . . .
H13A H 0.3749 -0.0147 0.3820 0.125 Uiso 1 1 calc R . .
H13B H 0.3350 0.0679 0.3704 0.125 Uiso 1 1 calc R . .
H13C H 0.4127 0.0527 0.5342 0.125 Uiso 1 1 calc R . .
C14 C 0.3763(6) 0.4772(7) 0.3912(17) 0.104(4) Uani 1 1 d . . .
H14A H 0.3946 0.5303 0.4298 0.155 Uiso 1 1 calc R B .
H14B H 0.3821 0.4458 0.5058 0.155 Uiso 1 1 calc R . .
H14C H 0.3247 0.4796 0.3101 0.155 Uiso 1 1 calc R . .
C15A C 0.4523(12) 0.5709(5) 0.130(2) 0.119(7) Uani 0.66 1 d PD B 1
H15A H 0.4527 0.5994 0.2457 0.143 Uiso 0.66 1 calc PR B 1
H15B H 0.4974 0.5838 0.1058 0.143 Uiso 0.66 1 calc PR B 1
C16A C 0.3848(12) 0.5940(12) -0.045(3) 0.134(8) Uani 0.66 1 d PD B 1
H16A H 0.3866 0.5678 -0.1605 0.201 Uiso 0.66 1 calc PR B 1
H16B H 0.3842 0.6509 -0.0636 0.201 Uiso 0.66 1 calc PR B 1
H16C H 0.3406 0.5780 -0.0230 0.201 Uiso 0.66 1 calc PR B 1
C15B C 0.4236(13) 0.5681(6) 0.110(5) 0.065(6) Uani 0.34 1 d PD B 2
H15C H 0.4062 0.5894 0.2092 0.079 Uiso 0.34 1 calc PR B 2
H15D H 0.4664 0.5993 0.1122 0.079 Uiso 0.34 1 calc PR B 2
C16B C 0.363(2) 0.576(3) -0.089(5) 0.19(3) Uani 0.34 1 d PD B 2
H16D H 0.3810 0.5574 -0.1886 0.290 Uiso 0.34 1 calc PR B 2
H16E H 0.3482 0.6309 -0.1133 0.290 Uiso 0.34 1 calc PR B 2
H16F H 0.3210 0.5441 -0.0928 0.290 Uiso 0.34 1 calc PR B 2
C17 C 0.60314(12) 0.2595(6) 0.1741(3) 0.0391(5) Uani 1 1 d . . .
C18 C 0.74725(13) 0.2556(6) 0.3193(4) 0.0630(8) Uani 1 1 d D . .
C19A C 0.7657(7) 0.3011(16) 0.1658(19) 0.185(13) Uani 0.477(15) 1 d PD C 1
H19A H 0.7301 0.2885 0.0387 0.277 Uiso 0.477(15) 1 calc PR C 1
H19B H 0.8145 0.2864 0.1707 0.277 Uiso 0.477(15) 1 calc PR C 1
H19C H 0.7644 0.3575 0.1896 0.277 Uiso 0.477(15) 1 calc PR C 1
C20A C 0.7700(7) 0.1721(7) 0.293(3) 0.110(7) Uani 0.477(15) 1 d PD C 1
H20A H 0.7504 0.1357 0.3645 0.165 Uiso 0.477(15) 1 calc PR C 1
H20B H 0.8232 0.1685 0.3426 0.165 Uiso 0.477(15) 1 calc PR C 1
H20C H 0.7510 0.1584 0.1568 0.165 Uiso 0.477(15) 1 calc PR C 1
C21A C 0.7715(7) 0.270(3) 0.5362(13) 0.185(13) Uani 0.477(15) 1 d PD C 1
H21A H 0.7287 0.2813 0.5705 0.277 Uiso 0.477(15) 1 calc PR C 1
H21B H 0.8045 0.3155 0.5707 0.277 Uiso 0.477(15) 1 calc PR C 1
H21C H 0.7966 0.2239 0.6059 0.277 Uiso 0.477(15) 1 calc PR C 1
C19B C 0.7712(11) 0.3402(9) 0.378(4) 0.153(8) Uani 0.523(15) 1 d PD C 2
H19D H 0.7807 0.3666 0.2725 0.229 Uiso 0.523(15) 1 calc PR C 2
H19E H 0.8155 0.3400 0.4924 0.229 Uiso 0.523(15) 1 calc PR C 2
H19F H 0.7325 0.3680 0.4058 0.229 Uiso 0.523(15) 1 calc PR C 2
C20B C 0.7701(10) 0.2259(14) 0.156(2) 0.153(8) Uani 0.523(15) 1 d PD C 2
H20D H 0.7436 0.1776 0.1028 0.229 Uiso 0.523(15) 1 calc PR C 2
H20E H 0.8225 0.2153 0.2048 0.229 Uiso 0.523(15) 1 calc PR C 2
H20F H 0.7589 0.2658 0.0547 0.229 Uiso 0.523(15) 1 calc PR C 2
C21B C 0.7754(8) 0.1969(13) 0.485(2) 0.157(11) Uani 0.523(15) 1 d PD C 2
H21D H 0.8283 0.1917 0.5238 0.236 Uiso 0.523(15) 1 calc PR C 2
H21E H 0.7525 0.1457 0.4439 0.236 Uiso 0.523(15) 1 calc PR C 2
H21F H 0.7633 0.2156 0.5948 0.236 Uiso 0.523(15) 1 calc PR C 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0282(2) 0.0443(3) 0.0334(3) 0.000 0.01165(17) 0.000
Cl1A 0.0554(10) 0.0562(16) 0.157(4) -0.035(3) 0.010(2) 0.001(3)
O2A 0.247(17) 0.067(7) 0.133(9) 0.038(11) -0.058(10) -0.033(13)
O4A 0.111(11) 0.087(11) 0.125(12) -0.041(9) -0.048(11) 0.012(7)
Cl1B 0.0554(10) 0.0562(16) 0.157(4) -0.035(3) 0.010(2) 0.001(3)
O1B 0.017(3) 0.074(9) 0.174(17) -0.044(12) -0.026(6) 0.008(6)
O2B 0.247(17) 0.067(7) 0.133(9) 0.038(11) -0.058(10) -0.033(13)
O3B 0.017(3) 0.074(9) 0.174(17) -0.044(12) -0.026(6) 0.008(6)
O4B 0.043(8) 0.065(11) 0.051(8) -0.010(8) 0.010(7) 0.025(7)
N1 0.037(3) 0.048(3) 0.034(3) -0.005(2) 0.006(2) 0.004(2)
N2 0.038(3) 0.054(3) 0.037(3) -0.008(2) 0.017(2) 0.011(2)
N3 0.0313(10) 0.0676(15) 0.0474(11) 0.008(4) 0.0123(8) 0.011(3)
C1 0.056(4) 0.041(3) 0.047(4) 0.008(3) 0.017(3) -0.002(3)
C2 0.096(6) 0.045(4) 0.051(4) 0.000(3) 0.034(4) -0.014(3)
C3 0.063(4) 0.060(4) 0.060(5) 0.018(3) 0.014(4) -0.022(3)
C4 0.045(4) 0.073(5) 0.035(3) -0.003(3) 0.017(3) -0.016(3)
C5 0.059(4) 0.077(5) 0.045(4) 0.017(3) 0.019(3) -0.007(3)
C6 0.051(4) 0.092(6) 0.053(4) 0.008(4) 0.042(3) 0.008(3)
C7 0.038(3) 0.059(4) 0.046(4) -0.017(3) 0.013(3) 0.001(3)
C8 0.070(5) 0.089(5) 0.036(4) -0.002(3) 0.022(3) 0.025(4)
C9 0.072(5) 0.066(5) 0.056(5) -0.016(4) 0.001(4) 0.014(3)
C10 0.061(5) 0.050(4) 0.035(3) 0.001(3) 0.008(3) 0.008(3)
C11 0.135(10) 0.061(5) 0.142(9) 0.028(6) 0.066(8) -0.012(5)
C12 0.227(15) 0.089(8) 0.111(8) -0.035(6) 0.021(9) -0.082(8)
C13 0.086(5) 0.093(7) 0.067(5) 0.010(4) 0.023(4) -0.043(5)
C14 0.126(8) 0.109(8) 0.098(7) -0.030(6) 0.068(6) 0.025(6)
C15A 0.25(2) 0.066(8) 0.060(7) 0.016(6) 0.072(10) 0.078(9)
C16A 0.190(18) 0.109(12) 0.105(11) 0.024(9) 0.056(12) 0.103(12)
C15B 0.064(9) 0.043(9) 0.081(14) -0.017(9) 0.015(8) -0.006(7)
C16B 0.13(2) 0.17(3) 0.18(4) 0.09(3) -0.07(2) -0.01(2)
C17 0.0344(11) 0.0489(13) 0.0352(10) 0.003(4) 0.0138(8) -0.008(3)
C18 0.0264(11) 0.091(2) 0.0663(16) 0.000(5) 0.0100(11) 0.007(4)
C19A 0.032(4) 0.44(4) 0.074(5) -0.008(12) 0.006(3) -0.069(10)
C20A 0.044(6) 0.083(8) 0.20(2) -0.046(10) 0.040(9) 0.020(6)
C21A 0.032(4) 0.44(4) 0.074(5) -0.008(12) 0.006(3) -0.069(10)
C19B 0.081(7) 0.191(15) 0.216(16) -0.115(13) 0.090(10) -0.058(9)
C20B 0.081(7) 0.191(15) 0.216(16) -0.115(13) 0.090(10) -0.058(9)
C21B 0.060(6) 0.32(3) 0.108(10) 0.137(15) 0.052(7) 0.106(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.920(6) 2_655 ?
Fe1 N1 1.920(6) . ?
Fe1 C17 1.941(2) 2_655 ?
Fe1 C17 1.941(2) . ?
Fe1 N2 1.973(5) 2_655 ?
Fe1 N2 1.973(5) . ?
Cl1A O4A 1.375(6) . ?
Cl1A O1A 1.4500(3) . ?
Cl1A O2A 1.4500(4) . ?
Cl1A O3A 1.486(7) . ?
Cl1B O4B 1.4072(4) . ?
Cl1B O3B 1.4500(3) . ?
Cl1B O2B 1.4499(4) . ?
Cl1B O1B 1.4500(3) . ?
N1 C1 1.386(8) . ?
N1 C4 1.419(9) . ?
N2 C7 1.341(9) . ?
N2 C10 1.371(9) . ?
N3 C17 1.140(3) . ?
N3 C18 1.464(3) . ?
C1 C1 1.373(16) 2_655 ?
C1 C2 1.453(9) . ?
C2 C3 1.342(11) . ?
C2 C11 1.5397(11) . ?
C3 C13 1.485(11) . ?
C3 C4 1.471(11) . ?
C4 C5 1.338(11) . ?
C5 C6 1.366(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.417(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(11) . ?
C8 C9 1.338(12) . ?
C8 C14 1.551(11) . ?
C9 C10 1.441(10) . ?
C9 C15A 1.5396(12) . ?
C9 C15B 1.5396(11) . ?
C10 C10 1.434(17) 2_655 ?
C11 C12 1.589(12) . ?
C11 H11A 0.7108 . ?
C11 H11B 0.7108 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15A C16A 1.512(10) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C15B C16B 1.512(10) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C18 C20A 1.495(5) . ?
C18 C20B 1.499(5) . ?
C18 C19A 1.499(5) . ?
C18 C19B 1.501(5) . ?
C18 C21A 1.503(5) . ?
C18 C21B 1.503(5) . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 81.6(3) 2_655 . ?
N1 Fe1 C17 96.5(2) 2_655 2_655 ?
N1 Fe1 C17 84.3(3) . 2_655 ?
N1 Fe1 C17 84.3(3) 2_655 . ?
N1 Fe1 C17 96.5(2) . . ?
C17 Fe1 C17 178.9(5) 2_655 . ?
N1 Fe1 N2 98.79(9) 2_655 2_655 ?
N1 Fe1 N2 178.4(3) . 2_655 ?
C17 Fe1 N2 94.1(2) 2_655 2_655 ?
C17 Fe1 N2 85.1(2) . 2_655 ?
N1 Fe1 N2 178.4(3) 2_655 . ?
N1 Fe1 N2 98.79(9) . . ?
C17 Fe1 N2 85.1(2) 2_655 . ?
C17 Fe1 N2 94.1(2) . . ?
N2 Fe1 N2 80.9(3) 2_655 . ?
O4A Cl1A O1A 112.6(3) . . ?
O4A Cl1A O2A 112.6(3) . . ?
O1A Cl1A O2A 108.264(14) . . ?
O4A Cl1A O3A 110.39(7) . . ?
O1A Cl1A O3A 106.3(3) . . ?
O2A Cl1A O3A 106.3(3) . . ?
O4B Cl1B O3B 110.66(2) . . ?
O4B Cl1B O2B 110.657(18) . . ?
O3B Cl1B O2B 108.26(3) . . ?
O4B Cl1B O1B 110.66(3) . . ?
O3B Cl1B O1B 108.258(19) . . ?
O2B Cl1B O1B 108.256(17) . . ?
C1 N1 C4 106.0(6) . . ?
C1 N1 Fe1 115.0(5) . . ?
C4 N1 Fe1 138.7(5) . . ?
C7 N2 C10 108.2(6) . . ?
C7 N2 Fe1 135.7(5) . . ?
C10 N2 Fe1 115.2(5) . . ?
C17 N3 C18 171.5(3) . . ?
C1 C1 N1 114.2(4) 2_655 . ?
C1 C1 C2 135.3(4) 2_655 . ?
N1 C1 C2 110.5(6) . . ?
C3 C2 C1 107.2(6) . . ?
C3 C2 C11 122.8(7) . . ?
C1 C2 C11 129.3(7) . . ?
C2 C3 C13 131.4(8) . . ?
C2 C3 C4 108.6(6) . . ?
C13 C3 C4 119.9(8) . . ?
C5 C4 N1 127.4(8) . . ?
C5 C4 C3 124.9(7) . . ?
N1 C4 C3 107.7(7) . . ?
C4 C5 C6 135.0(8) . . ?
C4 C5 H5 112.4 . . ?
C6 C5 H5 112.6 . . ?
C5 C6 C7 133.3(8) . . ?
C5 C6 H6 113.2 . . ?
C7 C6 H6 113.4 . . ?
N2 C7 C8 108.7(7) . . ?
N2 C7 C6 130.3(7) . . ?
C8 C7 C6 121.0(7) . . ?
C9 C8 C7 109.0(6) . . ?
C9 C8 C14 122.6(9) . . ?
C7 C8 C14 128.1(9) . . ?
C8 C9 C10 106.1(7) . . ?
C8 C9 C15A 131.3(10) . . ?
C10 C9 C15A 122.1(9) . . ?
C8 C9 C15B 120.0(15) . . ?
C10 C9 C15B 132.6(16) . . ?
N2 C10 C9 107.9(7) . . ?
N2 C10 C10 114.1(4) . 2_655 ?
C9 C10 C10 137.9(5) . 2_655 ?
C2 C11 C12 111.3(8) . . ?
C2 C11 H11A 109.1 . . ?
C12 C11 H11A 109.2 . . ?
C2 C11 H11B 109.8 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.4 . . ?
H13A C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.4 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16A C15A C9 106.4(12) . . ?
C16A C15A H15A 110.5 . . ?
C9 C15A H15A 110.6 . . ?
C16A C15A H15B 110.6 . . ?
C9 C15A H15B 109.9 . . ?
H15A C15A H15B 108.7 . . ?
C16B C15B C9 111(2) . . ?
C16B C15B H15C 109.8 . . ?
C9 C15B H15C 109.6 . . ?
C16B C15B H15D 108.9 . . ?
C9 C15B H15D 109.3 . . ?
H15C C15B H15D 108.1 . . ?
C15B C16B H16D 109.8 . . ?
C15B C16B H16E 109.9 . . ?
H16D C16B H16E 109.4 . . ?
C15B C16B H16F 108.9 . . ?
H16D C16B H16F 109.4 . . ?
H16E C16B H16F 109.3 . . ?
N3 C17 Fe1 168.9(3) . . ?
N3 C18 C20A 107.0(7) . . ?
N3 C18 C20B 108.2(7) . . ?
C20A C18 C20B 53.6(12) . . ?
N3 C18 C19A 104.3(6) . . ?
C20A C18 C19A 102.7(14) . . ?
C20B C18 C19A 49.9(10) . . ?
N3 C18 C19B 105.7(9) . . ?
C20A C18 C19B 147.2(7) . . ?
C20B C18 C19B 113.0(12) . . ?
C19A C18 C19B 66.7(13) . . ?
N3 C18 C21A 104.7(5) . . ?
C20A C18 C21A 107.0(19) . . ?
C20B C18 C21A 145.7(12) . . ?
C19A C18 C21A 129.6(16) . . ?
C19B C18 C21A 66.2(18) . . ?
N3 C18 C21B 108.6(6) . . ?
C20A C18 C21B 57.0(12) . . ?
C20B C18 C21B 107.7(12) . . ?
C19A C18 C21B 145.2(9) . . ?
C19B C18 C21B 113.6(15) . . ?
C21A C18 C21B 51.0(17) . . ?
C18 C19A H19A 109.4 . . ?
C18 C19A H19B 109.1 . . ?
C18 C19A H19C 110.0 . . ?
C18 C20A H20A 109.2 . . ?
C18 C20A H20B 109.4 . . ?
C18 C20A H20C 109.8 . . ?
C18 C21A H21A 109.5 . . ?
C18 C21A H21B 109.5 . . ?
C18 C21A H21C 109.5 . . ?
C18 C19B H19D 109.8 . . ?
C18 C19B H19E 109.7 . . ?
H19D C19B H19E 109.5 . . ?
C18 C19B H19F 108.9 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C20B H20D 109.4 . . ?
C18 C20B H20E 109.6 . . ?
H20D C20B H20E 109.5 . . ?
C18 C20B H20F 109.4 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18 C21B H21D 109.4 . . ?
C18 C21B H21E 109.7 . . ?
H21D C21B H21E 109.4 . . ?
C18 C21B H21F 109.6 . . ?
H21D C21B H21F 109.4 . . ?
H21E C21B H21F 109.4 . . ?

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

N1 Fe1 N1 C1 -0.8(4) 2_655 . . . ?
C17 Fe1 N1 C1 96.7(5) 2_655 . . . ?
C17 Fe1 N1 C1 -84.1(5) . . . . ?
N2 Fe1 N1 C1 -179.2(6) . . . . ?
N1 Fe1 N1 C4 -174.2(9) 2_655 . . . ?
C17 Fe1 N1 C4 -76.7(7) 2_655 . . . ?
C17 Fe1 N1 C4 102.6(7) . . . . ?
N2 Fe1 N1 C4 7.4(6) . . . . ?
N1 Fe1 N2 C7 -8.7(6) . . . . ?
C17 Fe1 N2 C7 74.8(7) 2_655 . . . ?
C17 Fe1 N2 C7 -105.9(7) . . . . ?
N2 Fe1 N2 C7 169.7(9) 2_655 . . . ?
N1 Fe1 N2 C10 -175.8(6) . . . . ?
C17 Fe1 N2 C10 -92.3(5) 2_655 . . . ?
C17 Fe1 N2 C10 87.0(5) . . . . ?
N2 Fe1 N2 C10 2.6(4) 2_655 . . . ?
C4 N1 C1 C1 177.8(10) . . . 2_655 ?
Fe1 N1 C1 C1 2.3(11) . . . 2_655 ?
C4 N1 C1 C2 0.3(8) . . . . ?
Fe1 N1 C1 C2 -175.1(5) . . . . ?
C1 C1 C2 C3 -176.4(14) 2_655 . . . ?
N1 C1 C2 C3 0.3(8) . . . . ?
C1 C1 C2 C11 -6.4(19) 2_655 . . . ?
N1 C1 C2 C11 170.4(8) . . . . ?
C1 C2 C3 C13 -177.2(10) . . . . ?
C11 C2 C3 C13 12.0(15) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C11 C2 C3 C4 -171.6(7) . . . . ?
C1 N1 C4 C5 178.3(8) . . . . ?
Fe1 N1 C4 C5 -8.0(13) . . . . ?
C1 N1 C4 C3 -0.8(8) . . . . ?
Fe1 N1 C4 C3 173.0(5) . . . . ?
C2 C3 C4 C5 -178.0(7) . . . . ?
C13 C3 C4 C5 -1.2(12) . . . . ?
C2 C3 C4 N1 1.0(9) . . . . ?
C13 C3 C4 N1 177.9(7) . . . . ?
N1 C4 C5 C6 7.5(17) . . . . ?
C3 C4 C5 C6 -173.6(10) . . . . ?
C4 C5 C6 C7 -6(2) . . . . ?
C10 N2 C7 C8 -2.5(8) . . . . ?
Fe1 N2 C7 C8 -170.2(5) . . . . ?
C10 N2 C7 C6 175.9(8) . . . . ?
Fe1 N2 C7 C6 8.2(12) . . . . ?
C5 C6 C7 N2 -0.5(16) . . . . ?
C5 C6 C7 C8 177.8(10) . . . . ?
N2 C7 C8 C9 3.9(9) . . . . ?
C6 C7 C8 C9 -174.7(7) . . . . ?
N2 C7 C8 C14 177.1(8) . . . . ?
C6 C7 C8 C14 -1.5(13) . . . . ?
C7 C8 C9 C10 -3.6(8) . . . . ?
C14 C8 C9 C10 -177.2(9) . . . . ?
C7 C8 C9 C15A -175.7(11) . . . . ?
C14 C8 C9 C15A 10.7(17) . . . . ?
C7 C8 C9 C15B 164.7(11) . . . . ?
C14 C8 C9 C15B -8.9(15) . . . . ?
C7 N2 C10 C9 0.3(8) . . . . ?
Fe1 N2 C10 C9 170.8(5) . . . . ?
C7 N2 C10 C10 -177.7(9) . . . 2_655 ?
Fe1 N2 C10 C10 -7.2(11) . . . 2_655 ?
C8 C9 C10 N2 2.1(8) . . . . ?
C15A C9 C10 N2 175.2(10) . . . . ?
C15B C9 C10 N2 -164.0(13) . . . . ?
C8 C9 C10 C10 179.4(14) . . . 2_655 ?
C15A C9 C10 C10 -8(2) . . . 2_655 ?
C15B C9 C10 C10 13(2) . . . 2_655 ?
C3 C2 C11 C12 92.6(12) . . . . ?
C1 C2 C11 C12 -76.0(13) . . . . ?
C8 C9 C15A C16A -96.5(14) . . . . ?
C10 C9 C15A C16A 92.5(17) . . . . ?
C15B C9 C15A C16A -36(5) . . . . ?
C8 C9 C15B C16B -100(3) . . . . ?
C10 C9 C15B C16B 64(3) . . . . ?
C15A C9 C15B C16B 129(7) . . . . ?
N1 Fe1 C17 N3 33(4) 2_655 . . . ?
N1 Fe1 C17 N3 114(4) . . . . ?
N2 Fe1 C17 N3 -66(4) 2_655 . . . ?
N2 Fe1 C17 N3 -146(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.099