#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:24:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179326 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/23/4322302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4322302
loop_
_publ_author_name
'Orde Q. Munro'
'P. Sizwe Madlala'
'Richard A. F. Warby'
'Takele B. Seda'
'Giovanni Hearne'
_publ_section_title
;
 Structural, Conformational, and Spectroscopic Studies of Primary Amine
 Complexes of Iron(II) Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4724
_journal_page_last               4736
_journal_paper_doi               10.1021/ic990178q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C58 H46 Fe N6'
_chemical_formula_weight         882.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.69(3)
_cell_angle_beta                 101.97(3)
_cell_angle_gamma                112.16(4)
_cell_formula_units_Z            2
_cell_length_a                   11.742(5)
_cell_length_b                   12.348(6)
_cell_length_c                   17.404(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     2222.7(18)
_computing_cell_refinement
'Structure Determination Program (B.A. Frenz & Assoc. & Enraf Nonius)'
_computing_data_collection
'Structure Determination Program (B.A. Frenz & Assoc. & Enraf Nonius)'
_computing_data_reduction
'Structure Determination Program (B.A. Frenz & Assoc. & Enraf Nonius)'
_computing_molecular_graphics    'ORTEX6a (P. McArdle, UCG, Ireland, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       Omega-2Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6878
_diffrn_reflns_theta_full        22.97
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count '60 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       'Eight-sided rhomb'
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0271P)²+3.8246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                4702
_reflns_number_total             6159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990178q_2.cif
_cod_data_source_block           sm01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+3.8246P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+3.8246P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2222.7(15)
_cod_database_code               4322302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe(1 Fe 0.99020(5) 0.72947(4) 0.72605(3) 0.03119(16) Uani 1 1 d . . .
N(1) N 0.8275(3) 0.5809(2) 0.69509(17) 0.0347(7) Uani 1 1 d . . .
N(2) N 0.9826(3) 0.7194(2) 0.60961(17) 0.0336(7) Uani 1 1 d . . .
N(3) N 1.1534(3) 0.8764(2) 0.75656(17) 0.0336(7) Uani 1 1 d . . .
N(4) N 0.9967(3) 0.7393(2) 0.84226(17) 0.0347(7) Uani 1 1 d . . .
N(5) N 0.8859(3) 0.8300(3) 0.71852(19) 0.0450(9) Uani 1 1 d . . .
H(5A H 0.8565(11) 0.8227(4) 0.6730(15) 0.054 Uiso 1 1 calc R . .
H(5B H 0.829(2) 0.7998(11) 0.7359(6) 0.054 Uiso 1 1 calc R . .
N(6) N 1.0843(3) 0.6201(3) 0.72800(19) 0.0437(8) Uani 1 1 d . . .
H(6A H 1.0289(17) 0.551(2) 0.7132(5) 0.052 Uiso 1 1 calc R . .
H(6B H 1.1205(11) 0.6307(4) 0.6927(11) 0.052 Uiso 1 1 calc R . .
C(A1 C 0.7648(3) 0.5207(3) 0.7464(2) 0.0367(8) Uani 1 1 d . . .
C(A2 C 0.7579(3) 0.5109(3) 0.6183(2) 0.0348(8) Uani 1 1 d . . .
C(A3 C 0.8939(3) 0.6304(3) 0.5440(2) 0.0359(8) Uani 1 1 d . . .
C(A4 C 1.0643(3) 0.8017(3) 0.5769(2) 0.0369(9) Uani 1 1 d . . .
C(A5 C 1.2133(3) 0.9381(3) 0.7052(2) 0.0367(8) Uani 1 1 d . . .
C(A6 C 1.2240(3) 0.9455(3) 0.8332(2) 0.0374(9) Uani 1 1 d . . .
C(A7 C 1.0849(3) 0.8285(3) 0.9074(2) 0.0356(8) Uani 1 1 d . . .
C(A8 C 0.9133(3) 0.6597(3) 0.8743(2) 0.0366(8) Uani 1 1 d . . .
C(B1 C 0.6554(4) 0.4147(3) 0.7003(2) 0.0435(10) Uani 1 1 d . . .
H(B1 H 0.599(3) 0.361(2) 0.7203(9) 0.052 Uiso 1 1 calc R . .
C(B2 C 0.6511(4) 0.4085(3) 0.6222(2) 0.0452(10) Uani 1 1 d . . .
H(B2 H 0.591(3) 0.350(3) 0.5794(19) 0.054 Uiso 1 1 calc R . .
C(B3 C 0.9236(4) 0.6558(4) 0.4712(2) 0.0453(10) Uani 1 1 d . . .
H(B3 H 0.881(2) 0.608(2) 0.420(2) 0.054 Uiso 1 1 calc R . .
C(B4 C 1.0257(4) 0.7615(4) 0.4909(2) 0.0450(10) Uani 1 1 d . . .
H(B4 H 1.0639(18) 0.8009(18) 0.4556(16) 0.054 Uiso 1 1 calc R . .
C(B5 C 1.3256(4) 1.0437(3) 0.7513(2) 0.0437(9) Uani 1 1 d . . .
H(B5 H 1.385(3) 1.101(2) 0.7299(9) 0.052 Uiso 1 1 calc R . .
C(B6 C 1.3321(4) 1.0476(3) 0.8293(3) 0.0457(10) Uani 1 1 d . . .
H(B6 H 1.394(3) 1.105(3) 0.8721(19) 0.055 Uiso 1 1 calc R . .
C(B7 C 1.0545(4) 0.8050(4) 0.9806(2) 0.0485(10) Uani 1 1 d . . .
H(B7 H 1.096(2) 0.851(2) 1.030(2) 0.058 Uiso 1 1 calc R . .
C(B8 C 0.9502(4) 0.7005(4) 0.9601(2) 0.0482(10) Uani 1 1 d . . .
H(B8 H 0.9105(19) 0.6628(18) 0.9943(16) 0.058 Uiso 1 1 calc R . .
C(M1 C 0.7879(3) 0.5324(3) 0.5475(2) 0.0352(8) Uani 1 1 d . . .
C(M2 C 1.1702(3) 0.9071(3) 0.6217(2) 0.0353(8) Uani 1 1 d . . .
C(M3 C 1.1911(3) 0.9257(3) 0.9041(2) 0.0365(8) Uani 1 1 d . . .
C(M4 C 0.8055(3) 0.5556(3) 0.8303(2) 0.0383(9) Uani 1 1 d . . .
C(11 C 0.6978(3) 0.4472(3) 0.4700(2) 0.0364(8) Uani 1 1 d . . .
C(12 C 0.7149(4) 0.3479(4) 0.4369(2) 0.0514(11) Uani 1 1 d . . .
H(12 H 0.785(3) 0.3376(6) 0.4600(11) 0.062 Uiso 1 1 calc R . .
C(13 C 0.6256(5) 0.2646(4) 0.3689(3) 0.0584(12) Uani 1 1 d . . .
H(13 H 0.6383(8) 0.199(3) 0.3474(11) 0.070 Uiso 1 1 calc R . .
C(14 C 0.5179(4) 0.2785(4) 0.3334(3) 0.0582(12) Uani 1 1 d . . .
H(14 H 0.459(3) 0.223(3) 0.291(2) 0.070 Uiso 1 1 calc R . .
C(15 C 0.5015(4) 0.3784(4) 0.3640(2) 0.0494(10) Uani 1 1 d . . .
H(15 H 0.430(3) 0.3898(6) 0.3389(12) 0.059 Uiso 1 1 calc R . .
C(16 C 0.5909(3) 0.4616(3) 0.4319(2) 0.0417(9) Uani 1 1 d . . .
H(16 H 0.5784(6) 0.531(3) 0.4531(9) 0.050 Uiso 1 1 calc R . .
C(21 C 1.2357(3) 0.9941(3) 0.5761(2) 0.0397(9) Uani 1 1 d . . .
C(22 C 1.1892(5) 1.0746(4) 0.5542(3) 0.0664(14) Uani 1 1 d . . .
H(22 H 1.119(4) 1.0740(4) 0.5676(8) 0.080 Uiso 1 1 calc R . .
C(23 C 1.2458(5) 1.1562(5) 0.5128(3) 0.0757(16) Uani 1 1 d . . .
H(23 H 1.213(2) 1.207(3) 0.4999(8) 0.091 Uiso 1 1 calc R . .
C(24 C 1.3503(4) 1.1605(4) 0.4915(3) 0.0583(12) Uani 1 1 d . . .
H(24 H 1.3896(19) 1.218(3) 0.4605(15) 0.070 Uiso 1 1 calc R . .
C(25 C 1.3992(6) 1.0838(5) 0.5139(4) 0.104(2) Uani 1 1 d . . .
H(25 H 1.464(5) 1.0865(6) 0.5025(10) 0.125 Uiso 1 1 calc R . .
C(26 C 1.3431(5) 1.0005(5) 0.5555(4) 0.092(2) Uani 1 1 d . . .
H(26 H 1.379(2) 0.948(3) 0.5697(10) 0.111 Uiso 1 1 calc R . .
C(31 C 1.2711(3) 1.0208(3) 0.9798(2) 0.0406(9) Uani 1 1 d . . .
C(32 C 1.3759(4) 1.0186(4) 1.0308(2) 0.0475(10) Uani 1 1 d . . .
H(32 H 1.3960(10) 0.953(3) 1.0204(5) 0.057 Uiso 1 1 calc R . .
C(33 C 1.4522(4) 1.1123(4) 1.0971(3) 0.0580(12) Uani 1 1 d . . .
H(33 H 1.520(4) 1.1093(5) 1.1293(17) 0.070 Uiso 1 1 calc R . .
C(34 C 1.4248(5) 1.2088(4) 1.1134(3) 0.0610(13) Uani 1 1 d . . .
H(34 H 1.478(3) 1.273(3) 1.157(2) 0.073 Uiso 1 1 calc R . .
C(35 C 1.3190(5) 1.2112(4) 1.0655(3) 0.0709(14) Uani 1 1 d . . .
H(35 H 1.2984(13) 1.275(4) 1.0773(7) 0.085 Uiso 1 1 calc R . .
C(36 C 1.2422(5) 1.1175(4) 0.9987(3) 0.0637(13) Uani 1 1 d . . .
H(36 H 1.175(4) 1.1198(4) 0.9686(17) 0.076 Uiso 1 1 calc R . .
C(41 C 0.7328(4) 0.4762(3) 0.8773(2) 0.0428(9) Uani 1 1 d . . .
C(42 C 0.6128(4) 0.4660(4) 0.8810(3) 0.0600(12) Uani 1 1 d . . .
H(42 H 0.573(2) 0.507(2) 0.8514(14) 0.072 Uiso 1 1 calc R . .
C(43 C 0.5508(5) 0.3951(5) 0.9280(3) 0.0767(16) Uani 1 1 d . . .
H(43 H 0.476(5) 0.3902(5) 0.9310(4) 0.092 Uiso 1 1 calc R . .
C(44 C 0.6065(6) 0.3330(5) 0.9695(3) 0.0800(17) Uani 1 1 d . . .
H(44 H 0.562(3) 0.283(3) 1.0021(19) 0.096 Uiso 1 1 calc R . .
C(45 C 0.7222(6) 0.3404(5) 0.9654(3) 0.0789(16) Uani 1 1 d . . .
H(45 H 0.763(2) 0.293(2) 0.9960(16) 0.095 Uiso 1 1 calc R . .
C(46 C 0.7856(5) 0.4118(4) 0.9197(3) 0.0603(12) Uani 1 1 d . . .
H(46 H 0.869(4) 0.4168(5) 0.9174(3) 0.072 Uiso 1 1 calc R . .
C(51 C 0.9403(5) 0.9557(4) 0.7550(4) 0.094(2) Uani 1 1 d . . .
H51A H 1.0122 0.9951 0.7344 0.113 Uiso 1 1 calc R . .
H51B H 0.9742 0.9663 0.8126 0.113 Uiso 1 1 calc R . .
C(52 C 0.8548(4) 1.0199(4) 0.7433(3) 0.0546(11) Uani 1 1 d . . .
C(53 C 0.7745(5) 1.0176(4) 0.7901(3) 0.0668(13) Uani 1 1 d . . .
H(53 H 0.7705(5) 0.974(2) 0.828(2) 0.080 Uiso 1 1 calc R . .
C(54 C 0.6997(6) 1.0798(5) 0.7805(4) 0.0902(19) Uani 1 1 d . . .
H(54 H 0.643(3) 1.0764(6) 0.814(2) 0.108 Uiso 1 1 calc R . .
C(55 C 0.7049(6) 1.1447(6) 0.7255(4) 0.099(2) Uani 1 1 d . . .
H(55 H 0.654(3) 1.188(3) 0.7197(6) 0.119 Uiso 1 1 calc R . .
C(56 C 0.7823(7) 1.1496(6) 0.6779(4) 0.113(3) Uani 1 1 d . . .
H(56 H 0.7853(8) 1.199(3) 0.635(3) 0.135 Uiso 1 1 calc R . .
C(57 C 0.8577(6) 1.0869(5) 0.6872(4) 0.097(2) Uani 1 1 d . . .
H(57 H 0.907(4) 1.0902(6) 0.657(2) 0.117 Uiso 1 1 calc R . .
C(61 C 1.1762(5) 0.6221(5) 0.7973(3) 0.0846(17) Uani 1 1 d . . .
H61A H 1.1499 0.6391 0.8451 0.101 Uiso 1 1 calc R . .
H61B H 1.2583 0.6872 0.8028 0.101 Uiso 1 1 calc R . .
C(62 C 1.1930(4) 0.5064(4) 0.7939(3) 0.0553(11) Uani 1 1 d . . .
C(63 C 1.2674(4) 0.4815(4) 0.7501(3) 0.0622(13) Uani 1 1 d . . .
H(63 H 1.307(2) 0.534(3) 0.7243(14) 0.075 Uiso 1 1 calc R . .
C(64 C 1.2822(6) 0.3766(7) 0.7456(4) 0.100(2) Uani 1 1 d . . .
H(64 H 1.328(4) 0.3621(12) 0.719(2) 0.120 Uiso 1 1 calc R . .
C(65 C 1.2216(10) 0.2960(7) 0.7862(5) 0.131(4) Uani 1 1 d . . .
H(65 H 1.2298(13) 0.230(6) 0.7838(6) 0.157 Uiso 1 1 calc R . .
C(66 C 1.1489(9) 0.3203(7) 0.8299(5) 0.132(3) Uani 1 1 d . . .
H(66 H 1.108(4) 0.265(5) 0.858(2) 0.158 Uiso 1 1 calc R . .
C(67 C 1.1339(7) 0.4239(6) 0.8339(4) 0.101(2) Uani 1 1 d . . .
H(67 H 1.083(4) 0.4391(12) 0.864(2) 0.121 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N(3) Fe(1 N(1) 179.32(12) . . ?
N(3) Fe(1 N(4) 90.15(12) . . ?
N(1) Fe(1 N(4) 90.05(12) . . ?
N(3) Fe(1 N(2) 90.07(12) . . ?
N(1) Fe(1 N(2) 89.73(12) . . ?
N(4) Fe(1 N(2) 179.68(12) . . ?
N(3) Fe(1 N(6) 92.01(13) . . ?
N(1) Fe(1 N(6) 87.34(13) . . ?
N(4) Fe(1 N(6) 91.71(12) . . ?
N(2) Fe(1 N(6) 88.51(12) . . ?
N(3) Fe(1 N(5) 91.32(12) . . ?
N(1) Fe(1 N(5) 89.33(13) . . ?
N(4) Fe(1 N(5) 90.08(12) . . ?
N(2) Fe(1 N(5) 89.69(12) . . ?
N(6) Fe(1 N(5) 176.22(13) . . ?
C(A2 N(1) C(A1 105.2(3) . . ?
C(A2 N(1) Fe(1 127.3(2) . . ?
C(A1 N(1) Fe(1 127.4(2) . . ?
C(A3 N(2) C(A4 104.9(3) . . ?
C(A3 N(2) Fe(1 127.7(2) . . ?
C(A4 N(2) Fe(1 127.4(2) . . ?
C(A6 N(3) C(A5 105.2(3) . . ?
C(A6 N(3) Fe(1 127.2(2) . . ?
C(A5 N(3) Fe(1 127.3(2) . . ?
C(A8 N(4) C(A7 105.3(3) . . ?
C(A8 N(4) Fe(1 127.5(2) . . ?
C(A7 N(4) Fe(1 127.3(2) . . ?
C(51 N(5) Fe(1 122.7(3) . . ?
C(61 N(6) Fe(1 124.9(3) . . ?
N(1) C(A1 C(M4 125.2(3) . . ?
N(1) C(A1 C(B1 109.8(3) . . ?
C(M4 C(A1 C(B1 124.9(3) . . ?
N(1) C(A2 C(M1 126.0(3) . . ?
N(1) C(A2 C(B2 110.0(3) . . ?
C(M1 C(A2 C(B2 123.9(3) . . ?
N(2) C(A3 C(M1 125.3(3) . . ?
N(2) C(A3 C(B3 110.2(3) . . ?
C(M1 C(A3 C(B3 124.5(3) . . ?
N(2) C(A4 C(M2 124.9(3) . . ?
N(2) C(A4 C(B4 110.0(3) . . ?
C(M2 C(A4 C(B4 125.2(3) . . ?
C(M2 C(A5 N(3) 125.8(3) . . ?
C(M2 C(A5 C(B5 124.2(3) . . ?
N(3) C(A5 C(B5 110.0(3) . . ?
N(3) C(A6 C(M3 125.6(3) . . ?
N(3) C(A6 C(B6 110.1(3) . . ?
C(M3 C(A6 C(B6 124.1(3) . . ?
N(4) C(A7 C(M3 125.5(3) . . ?
N(4) C(A7 C(B7 110.3(3) . . ?
C(M3 C(A7 C(B7 124.1(3) . . ?
N(4) C(A8 C(M4 125.7(3) . . ?
N(4) C(A8 C(B8 110.0(3) . . ?
C(M4 C(A8 C(B8 124.2(3) . . ?
C(B2 C(B1 C(A1 107.5(4) . . ?
C(B1 C(B2 C(A2 107.4(4) . . ?
C(B4 C(B3 C(A3 107.6(4) . . ?
C(B3 C(B4 C(A4 107.3(3) . . ?
C(B6 C(B5 C(A5 107.1(4) . . ?
C(B5 C(B6 C(A6 107.5(4) . . ?
C(B8 C(B7 C(A7 106.8(4) . . ?
C(B7 C(B8 C(A8 107.5(4) . . ?
C(A2 C(M1 C(A3 123.9(3) . . ?
C(A2 C(M1 C(11 117.6(3) . . ?
C(A3 C(M1 C(11 118.4(3) . . ?
C(A5 C(M2 C(A4 124.1(3) . . ?
C(A5 C(M2 C(21 118.5(3) . . ?
C(A4 C(M2 C(21 117.3(3) . . ?
C(A7 C(M3 C(A6 124.1(3) . . ?
C(A7 C(M3 C(31 118.7(3) . . ?
C(A6 C(M3 C(31 117.1(3) . . ?
C(A1 C(M4 C(A8 124.0(3) . . ?
C(A1 C(M4 C(41 118.8(3) . . ?
C(A8 C(M4 C(41 117.2(3) . . ?
C(16 C(11 C(12 118.1(4) . . ?
C(16 C(11 C(M1 120.6(3) . . ?
C(12 C(11 C(M1 121.2(3) . . ?
C(13 C(12 C(11 120.7(4) . . ?
C(14 C(13 C(12 120.3(4) . . ?
C(13 C(14 C(15 119.7(4) . . ?
C(14 C(15 C(16 119.9(4) . . ?
C(15 C(16 C(11 121.2(4) . . ?
C(26 C(21 C(22 116.3(4) . . ?
C(26 C(21 C(M2 123.8(4) . . ?
C(22 C(21 C(M2 119.8(3) . . ?
C(21 C(22 C(23 122.1(4) . . ?
C(24 C(23 C(22 121.2(5) . . ?
C(23 C(24 C(25 117.7(4) . . ?
C(24 C(25 C(26 121.9(5) . . ?
C(21 C(26 C(25 120.8(5) . . ?
C(32 C(31 C(36 117.7(4) . . ?
C(32 C(31 C(M3 122.8(3) . . ?
C(36 C(31 C(M3 119.4(3) . . ?
C(31 C(32 C(33 121.0(4) . . ?
C(34 C(33 C(32 120.5(4) . . ?
C(33 C(34 C(35 119.6(4) . . ?
C(34 C(35 C(36 120.1(5) . . ?
C(31 C(36 C(35 121.0(4) . . ?
C(46 C(41 C(42 117.8(4) . . ?
C(46 C(41 C(M4 120.3(4) . . ?
C(42 C(41 C(M4 121.9(4) . . ?
C(41 C(42 C(43 120.1(5) . . ?
C(44 C(43 C(42 120.3(5) . . ?
C(45 C(44 C(43 120.3(5) . . ?
C(44 C(45 C(46 119.9(5) . . ?
C(45 C(46 C(41 121.5(5) . . ?
N(5) C(51 C(52 117.7(4) . . ?
C(57 C(52 C(53 117.2(4) . . ?
C(57 C(52 C(51 121.0(5) . . ?
C(53 C(52 C(51 121.8(5) . . ?
C(52 C(53 C(54 121.2(5) . . ?
C(55 C(54 C(53 120.3(5) . . ?
C(54 C(55 C(56 120.8(5) . . ?
C(55 C(56 C(57 119.2(5) . . ?
C(52 C(57 C(56 121.4(5) . . ?
N(6) C(61 C(62 114.0(4) . . ?
C(63 C(62 C(67 118.2(5) . . ?
C(63 C(62 C(61 120.6(5) . . ?
C(67 C(62 C(61 121.2(5) . . ?
C(62 C(63 C(64 121.2(5) . . ?
C(65 C(64 C(63 119.0(6) . . ?
C(66 C(65 C(64 120.1(6) . . ?
C(65 C(66 C(67 120.7(7) . . ?
C(66 C(67 C(62 120.6(6) . . ?
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
Fe(1 N(3) 1.986(3) . ?
Fe(1 N(1) 1.993(3) . ?
Fe(1 N(4) 1.994(3) . ?
Fe(1 N(2) 1.995(3) . ?
Fe(1 N(6) 2.041(3) . ?
Fe(1 N(5) 2.045(3) . ?
N(1) C(A2 1.380(4) . ?
N(1) C(A1 1.389(4) . ?
N(2) C(A3 1.380(4) . ?
N(2) C(A4 1.387(4) . ?
N(3) C(A6 1.377(4) . ?
N(3) C(A5 1.384(4) . ?
N(4) C(A8 1.373(4) . ?
N(4) C(A7 1.374(4) . ?
N(5) C(51 1.428(5) . ?
N(6) C(61 1.433(5) . ?
C(A1 C(M4 1.390(5) . ?
C(A1 C(B1 1.425(5) . ?
C(A2 C(M1 1.383(5) . ?
C(A2 C(B2 1.427(5) . ?
C(A3 C(M1 1.390(5) . ?
C(A3 C(B3 1.426(5) . ?
C(A4 C(M2 1.398(5) . ?
C(A4 C(B4 1.430(5) . ?
C(A5 C(M2 1.383(5) . ?
C(A5 C(B5 1.437(5) . ?
C(A6 C(M3 1.393(5) . ?
C(A6 C(B6 1.434(5) . ?
C(A7 C(M3 1.385(5) . ?
C(A7 C(B7 1.429(5) . ?
C(A8 C(M4 1.395(5) . ?
C(A8 C(B8 1.428(5) . ?
C(B1 C(B2 1.341(5) . ?
C(B3 C(B4 1.337(5) . ?
C(B5 C(B6 1.338(5) . ?
C(B7 C(B8 1.340(5) . ?
C(M1 C(11 1.494(5) . ?
C(M2 C(21 1.495(5) . ?
C(M3 C(31 1.495(5) . ?
C(M4 C(41 1.494(5) . ?
C(11 C(16 1.381(5) . ?
C(11 C(12 1.385(5) . ?
C(12 C(13 1.380(6) . ?
C(13 C(14 1.371(6) . ?
C(14 C(15 1.374(6) . ?
C(15 C(16 1.379(5) . ?
C(21 C(26 1.358(6) . ?
C(21 C(22 1.363(5) . ?
C(22 C(23 1.367(6) . ?
C(23 C(24 1.338(6) . ?
C(24 C(25 1.340(6) . ?
C(25 C(26 1.380(7) . ?
C(31 C(32 1.372(5) . ?
C(31 C(36 1.377(5) . ?
C(32 C(33 1.381(6) . ?
C(33 C(34 1.357(6) . ?
C(34 C(35 1.358(7) . ?
C(35 C(36 1.385(6) . ?
C(41 C(46 1.379(6) . ?
C(41 C(42 1.382(6) . ?
C(42 C(43 1.387(6) . ?
C(43 C(44 1.367(7) . ?
C(44 C(45 1.345(8) . ?
C(45 C(46 1.378(6) . ?
C(51 C(52 1.495(6) . ?
C(52 C(57 1.360(7) . ?
C(52 C(53 1.363(6) . ?
C(53 C(54 1.368(7) . ?
C(54 C(55 1.325(8) . ?
C(55 C(56 1.341(8) . ?
C(56 C(57 1.379(7) . ?
C(61 C(62 1.509(6) . ?
C(62 C(63 1.362(6) . ?
C(62 C(67 1.364(7) . ?
C(63 C(64 1.364(7) . ?
C(64 C(65 1.363(10) . ?
C(65 C(66 1.341(10) . ?
C(66 C(67 1.351(9) . ?
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
N(3) Fe(1 N(1) C(A2 -70(11) . . . . ?
N(4) Fe(1 N(1) C(A2 -177.7(3) . . . . ?
N(2) Fe(1 N(1) C(A2 2.6(3) . . . . ?
N(6) Fe(1 N(1) C(A2 -86.0(3) . . . . ?
N(5) Fe(1 N(1) C(A2 92.3(3) . . . . ?
N(3) Fe(1 N(1) C(A1 104(11) . . . . ?
N(4) Fe(1 N(1) C(A1 -2.7(3) . . . . ?
N(2) Fe(1 N(1) C(A1 177.5(3) . . . . ?
N(6) Fe(1 N(1) C(A1 89.0(3) . . . . ?
N(5) Fe(1 N(1) C(A1 -92.8(3) . . . . ?
N(3) Fe(1 N(2) C(A3 175.7(3) . . . . ?
N(1) Fe(1 N(2) C(A3 -3.7(3) . . . . ?
N(4) Fe(1 N(2) C(A3 -50(22) . . . . ?
N(6) Fe(1 N(2) C(A3 83.7(3) . . . . ?
N(5) Fe(1 N(2) C(A3 -93.0(3) . . . . ?
N(3) Fe(1 N(2) C(A4 -5.6(3) . . . . ?
N(1) Fe(1 N(2) C(A4 175.1(3) . . . . ?
N(4) Fe(1 N(2) C(A4 129(22) . . . . ?
N(6) Fe(1 N(2) C(A4 -97.6(3) . . . . ?
N(5) Fe(1 N(2) C(A4 85.8(3) . . . . ?
N(1) Fe(1 N(3) C(A6 -109(11) . . . . ?
N(4) Fe(1 N(3) C(A6 -1.9(3) . . . . ?
N(2) Fe(1 N(3) C(A6 177.9(3) . . . . ?
N(6) Fe(1 N(3) C(A6 -93.6(3) . . . . ?
N(5) Fe(1 N(3) C(A6 88.2(3) . . . . ?
N(1) Fe(1 N(3) C(A5 78(11) . . . . ?
N(4) Fe(1 N(3) C(A5 -174.5(3) . . . . ?
N(2) Fe(1 N(3) C(A5 5.3(3) . . . . ?
N(6) Fe(1 N(3) C(A5 93.8(3) . . . . ?
N(5) Fe(1 N(3) C(A5 -84.4(3) . . . . ?
N(3) Fe(1 N(4) C(A8 -176.6(3) . . . . ?
N(1) Fe(1 N(4) C(A8 2.8(3) . . . . ?
N(2) Fe(1 N(4) C(A8 49(22) . . . . ?
N(6) Fe(1 N(4) C(A8 -84.6(3) . . . . ?
N(5) Fe(1 N(4) C(A8 92.1(3) . . . . ?
N(3) Fe(1 N(4) C(A7 4.5(3) . . . . ?
N(1) Fe(1 N(4) C(A7 -176.1(3) . . . . ?
N(2) Fe(1 N(4) C(A7 -130(22) . . . . ?
N(6) Fe(1 N(4) C(A7 96.6(3) . . . . ?
N(5) Fe(1 N(4) C(A7 -86.8(3) . . . . ?
N(3) Fe(1 N(5) C(51 -18.2(4) . . . . ?
N(1) Fe(1 N(5) C(51 162.0(4) . . . . ?
N(4) Fe(1 N(5) C(51 72.0(4) . . . . ?
N(2) Fe(1 N(5) C(51 -108.2(4) . . . . ?
N(6) Fe(1 N(5) C(51 -169.8(19) . . . . ?
N(3) Fe(1 N(6) C(61 60.1(4) . . . . ?
N(1) Fe(1 N(6) C(61 -120.1(4) . . . . ?
N(4) Fe(1 N(6) C(61 -30.1(4) . . . . ?
N(2) Fe(1 N(6) C(61 150.1(4) . . . . ?
N(5) Fe(1 N(6) C(61 -148.2(19) . . . . ?
C(A2 N(1) C(A1 C(M4 176.5(3) . . . . ?
Fe(1 N(1) C(A1 C(M4 0.6(5) . . . . ?
C(A2 N(1) C(A1 C(B1 -1.0(4) . . . . ?
Fe(1 N(1) C(A1 C(B1 -176.8(2) . . . . ?
C(A1 N(1) C(A2 C(M1 -176.8(3) . . . . ?
Fe(1 N(1) C(A2 C(M1 -1.0(5) . . . . ?
C(A1 N(1) C(A2 C(B2 0.9(4) . . . . ?
Fe(1 N(1) C(A2 C(B2 176.7(2) . . . . ?
C(A4 N(2) C(A3 C(M1 -175.7(3) . . . . ?
Fe(1 N(2) C(A3 C(M1 3.3(5) . . . . ?
C(A4 N(2) C(A3 C(B3 2.0(4) . . . . ?
Fe(1 N(2) C(A3 C(B3 -179.0(2) . . . . ?
C(A3 N(2) C(A4 C(M2 -179.5(3) . . . . ?
Fe(1 N(2) C(A4 C(M2 1.5(5) . . . . ?
C(A3 N(2) C(A4 C(B4 -0.7(4) . . . . ?
Fe(1 N(2) C(A4 C(B4 -179.7(2) . . . . ?
C(A6 N(3) C(A5 C(M2 -174.8(3) . . . . ?
Fe(1 N(3) C(A5 C(M2 -0.8(5) . . . . ?
C(A6 N(3) C(A5 C(B5 2.7(4) . . . . ?
Fe(1 N(3) C(A5 C(B5 176.6(2) . . . . ?
C(A5 N(3) C(A6 C(M3 172.3(3) . . . . ?
Fe(1 N(3) C(A6 C(M3 -1.6(5) . . . . ?
C(A5 N(3) C(A6 C(B6 -2.9(4) . . . . ?
Fe(1 N(3) C(A6 C(B6 -176.9(2) . . . . ?
C(A8 N(4) C(A7 C(M3 176.8(3) . . . . ?
Fe(1 N(4) C(A7 C(M3 -4.1(5) . . . . ?
C(A8 N(4) C(A7 C(B7 -1.0(4) . . . . ?
Fe(1 N(4) C(A7 C(B7 178.1(2) . . . . ?
C(A7 N(4) C(A8 C(M4 178.3(3) . . . . ?
Fe(1 N(4) C(A8 C(M4 -0.7(5) . . . . ?
C(A7 N(4) C(A8 C(B8 0.2(4) . . . . ?
Fe(1 N(4) C(A8 C(B8 -178.9(2) . . . . ?
N(1) C(A1 C(B1 C(B2 0.7(4) . . . . ?
C(M4 C(A1 C(B1 C(B2 -176.8(4) . . . . ?
C(A1 C(B1 C(B2 C(A2 -0.1(4) . . . . ?
N(1) C(A2 C(B2 C(B1 -0.5(4) . . . . ?
C(M1 C(A2 C(B2 C(B1 177.2(3) . . . . ?
N(2) C(A3 C(B3 C(B4 -2.6(4) . . . . ?
C(M1 C(A3 C(B3 C(B4 175.1(3) . . . . ?
C(A3 C(B3 C(B4 C(A4 2.0(4) . . . . ?
N(2) C(A4 C(B4 C(B3 -0.9(4) . . . . ?
C(M2 C(A4 C(B4 C(B3 177.9(3) . . . . ?
C(M2 C(A5 C(B5 C(B6 176.1(3) . . . . ?
N(3) C(A5 C(B5 C(B6 -1.4(4) . . . . ?
C(A5 C(B5 C(B6 C(A6 -0.4(4) . . . . ?
N(3) C(A6 C(B6 C(B5 2.1(4) . . . . ?
C(M3 C(A6 C(B6 C(B5 -173.2(3) . . . . ?
N(4) C(A7 C(B7 C(B8 1.4(4) . . . . ?
C(M3 C(A7 C(B7 C(B8 -176.4(4) . . . . ?
C(A7 C(B7 C(B8 C(A8 -1.3(4) . . . . ?
N(4) C(A8 C(B8 C(B7 0.7(4) . . . . ?
C(M4 C(A8 C(B8 C(B7 -177.5(4) . . . . ?
N(1) C(A2 C(M1 C(A3 -0.8(6) . . . . ?
C(B2 C(A2 C(M1 C(A3 -178.2(3) . . . . ?
N(1) C(A2 C(M1 C(11 -178.4(3) . . . . ?
C(B2 C(A2 C(M1 C(11 4.2(5) . . . . ?
N(2) C(A3 C(M1 C(A2 -0.4(6) . . . . ?
C(B3 C(A3 C(M1 C(A2 -177.8(3) . . . . ?
N(2) C(A3 C(M1 C(11 177.1(3) . . . . ?
C(B3 C(A3 C(M1 C(11 -0.2(5) . . . . ?
N(3) C(A5 C(M2 C(A4 -5.9(6) . . . . ?
C(B5 C(A5 C(M2 C(A4 177.1(3) . . . . ?
N(3) C(A5 C(M2 C(21 170.7(3) . . . . ?
C(B5 C(A5 C(M2 C(21 -6.4(5) . . . . ?
N(2) C(A4 C(M2 C(A5 5.5(6) . . . . ?
C(B4 C(A4 C(M2 C(A5 -173.1(3) . . . . ?
N(2) C(A4 C(M2 C(21 -171.1(3) . . . . ?
C(B4 C(A4 C(M2 C(21 10.3(5) . . . . ?
N(4) C(A7 C(M3 C(A6 -0.7(6) . . . . ?
C(B7 C(A7 C(M3 C(A6 176.8(3) . . . . ?
N(4) C(A7 C(M3 C(31 174.5(3) . . . . ?
C(B7 C(A7 C(M3 C(31 -8.0(5) . . . . ?
N(3) C(A6 C(M3 C(A7 3.7(6) . . . . ?
C(B6 C(A6 C(M3 C(A7 178.3(3) . . . . ?
N(3) C(A6 C(M3 C(31 -171.6(3) . . . . ?
C(B6 C(A6 C(M3 C(31 3.0(5) . . . . ?
N(1) C(A1 C(M4 C(A8 2.7(6) . . . . ?
C(B1 C(A1 C(M4 C(A8 179.8(3) . . . . ?
N(1) C(A1 C(M4 C(41 -175.4(3) . . . . ?
C(B1 C(A1 C(M4 C(41 1.7(6) . . . . ?
N(4) C(A8 C(M4 C(A1 -2.7(6) . . . . ?
C(B8 C(A8 C(M4 C(A1 175.2(4) . . . . ?
N(4) C(A8 C(M4 C(41 175.5(3) . . . . ?
C(B8 C(A8 C(M4 C(41 -6.6(5) . . . . ?
C(A2 C(M1 C(11 C(16 84.3(4) . . . . ?
C(A3 C(M1 C(11 C(16 -93.5(4) . . . . ?
C(A2 C(M1 C(11 C(12 -92.0(4) . . . . ?
C(A3 C(M1 C(11 C(12 90.2(4) . . . . ?
C(16 C(11 C(12 C(13 -1.7(6) . . . . ?
C(M1 C(11 C(12 C(13 174.7(4) . . . . ?
C(11 C(12 C(13 C(14 -0.4(7) . . . . ?
C(12 C(13 C(14 C(15 2.4(7) . . . . ?
C(13 C(14 C(15 C(16 -2.4(6) . . . . ?
C(14 C(15 C(16 C(11 0.3(6) . . . . ?
C(12 C(11 C(16 C(15 1.7(6) . . . . ?
C(M1 C(11 C(16 C(15 -174.7(3) . . . . ?
C(A5 C(M2 C(21 C(26 85.3(6) . . . . ?
C(A4 C(M2 C(21 C(26 -98.0(5) . . . . ?
C(A5 C(M2 C(21 C(22 -93.2(5) . . . . ?
C(A4 C(M2 C(21 C(22 83.5(5) . . . . ?
C(26 C(21 C(22 C(23 1.1(8) . . . . ?
C(M2 C(21 C(22 C(23 179.7(5) . . . . ?
C(21 C(22 C(23 C(24 0.1(9) . . . . ?
C(22 C(23 C(24 C(25 -1.5(9) . . . . ?
C(23 C(24 C(25 C(26 1.8(10) . . . . ?
C(22 C(21 C(26 C(25 -0.9(9) . . . . ?
C(M2 C(21 C(26 C(25 -179.4(5) . . . . ?
C(24 C(25 C(26 C(21 -0.6(11) . . . . ?
C(A7 C(M3 C(31 C(32 92.3(5) . . . . ?
C(A6 C(M3 C(31 C(32 -92.2(4) . . . . ?
C(A7 C(M3 C(31 C(36 -89.9(5) . . . . ?
C(A6 C(M3 C(31 C(36 85.6(5) . . . . ?
C(36 C(31 C(32 C(33 -2.2(6) . . . . ?
C(M3 C(31 C(32 C(33 175.6(4) . . . . ?
C(31 C(32 C(33 C(34 0.1(7) . . . . ?
C(32 C(33 C(34 C(35 2.2(7) . . . . ?
C(33 C(34 C(35 C(36 -2.3(7) . . . . ?
C(32 C(31 C(36 C(35 2.1(7) . . . . ?
C(M3 C(31 C(36 C(35 -175.8(4) . . . . ?
C(34 C(35 C(36 C(31 0.1(8) . . . . ?
C(A1 C(M4 C(41 C(46 108.5(4) . . . . ?
C(A8 C(M4 C(41 C(46 -69.7(5) . . . . ?
C(A1 C(M4 C(41 C(42 -72.6(5) . . . . ?
C(A8 C(M4 C(41 C(42 109.2(4) . . . . ?
C(46 C(41 C(42 C(43 1.6(6) . . . . ?
C(M4 C(41 C(42 C(43 -177.3(4) . . . . ?
C(41 C(42 C(43 C(44 -1.4(7) . . . . ?
C(42 C(43 C(44 C(45 0.2(8) . . . . ?
C(43 C(44 C(45 C(46 0.6(8) . . . . ?
C(44 C(45 C(46 C(41 -0.4(8) . . . . ?
C(42 C(41 C(46 C(45 -0.7(7) . . . . ?
C(M4 C(41 C(46 C(45 178.2(4) . . . . ?
Fe(1 N(5) C(51 C(52 178.4(4) . . . . ?
N(5) C(51 C(52 C(57 -100.2(7) . . . . ?
N(5) C(51 C(52 C(53 82.3(7) . . . . ?
C(57 C(52 C(53 C(54 0.3(8) . . . . ?
C(51 C(52 C(53 C(54 178.0(5) . . . . ?
C(52 C(53 C(54 C(55 -0.6(9) . . . . ?
C(53 C(54 C(55 C(56 0.7(11) . . . . ?
C(54 C(55 C(56 C(57 -0.5(12) . . . . ?
C(53 C(52 C(57 C(56 -0.2(9) . . . . ?
C(51 C(52 C(57 C(56 -177.8(6) . . . . ?
C(55 C(56 C(57 C(52 0.3(11) . . . . ?
Fe(1 N(6) C(61 C(62 157.4(3) . . . . ?
N(6) C(61 C(62 C(63 80.0(6) . . . . ?
N(6) C(61 C(62 C(67 -99.6(6) . . . . ?
C(67 C(62 C(63 C(64 0.4(8) . . . . ?
C(61 C(62 C(63 C(64 -179.2(5) . . . . ?
C(62 C(63 C(64 C(65 -0.3(9) . . . . ?
C(63 C(64 C(65 C(66 -0.1(11) . . . . ?
C(64 C(65 C(66 C(67 0.4(13) . . . . ?
C(65 C(66 C(67 C(62 -0.3(13) . . . . ?
C(63 C(62 C(67 C(66 -0.1(9) . . . . ?
C(61 C(62 C(67 C(66 179.5(6) . . . . ?
