#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:11:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208489.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_7208489
loop_
_publ_author_name
'Briceño, Alexander'
'Hill, Yennifer'
_publ_section_title
;
 Exploring the use of anionic homoleptic complexes as templates in the
 design of photoreactive multi-component supramolecular assemblies
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6121
_journal_paper_doi               10.1039/c2ce25481f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C6 Fe N6 S6, 4(C12 H11 N2), 4(H2 O)'
_chemical_formula_sum            'C54 H52 Fe N14 O4 S6'
_chemical_formula_weight         1209.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '20 August 2008'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.053(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.756(7)
_cell_length_b                   12.820(6)
_cell_length_c                   16.142(8)
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      3.2
_cell_volume                     3007(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and DIAMOND
(Brandenburg, 1998)
;
_computing_publication_material
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and PLATON (Spek, 2003).
;
_computing_structure_refinement  'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_structure_solution    'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device       'Mercury (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC7S Mercury'
_diffrn_measurement_method       'ω '
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30366
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6016
_refine_ls_number_restraints     894
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.1100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1460P)²+1.2553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.3234
_reflns_number_gt                2993
_reflns_number_total             6016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25481f.txt
_cod_data_source_block           shelxle_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208489
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'
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
Fe1A Fe 0.5000 0.0000 1.0000 0.0656(4) Uani 1 2 d S . .
S1 S 0.27099(15) -0.02606(17) 1.17883(14) 0.1079(7) Uani 1 1 d . . .
S3 S 0.30685(14) -0.22362(15) 0.80342(12) 0.1004(7) Uani 1 1 d . . .
S2 S 0.38751(13) 0.29647(15) 0.82883(12) 0.0956(6) Uani 1 1 d . . .
C1 C 0.3483(4) -0.0098(4) 1.1213(4) 0.0723(16) Uani 1 1 d . . .
C2 C 0.4181(4) 0.1996(5) 0.8900(4) 0.0725(16) Uani 1 1 d . . .
C3 C 0.3695(4) -0.1465(5) 0.8709(4) 0.0690(15) Uani 1 1 d . . .
O1WA O 0.1034(4) 0.0260(5) 0.5954(4) 0.1093(16) Uani 1 1 d . . .
H2W1 H 0.0862 -0.0171 0.6296 0.13(3) Uiso 1 1 d R . .
H1W1 H 0.1235 -0.0297 0.5765 0.32(10) Uiso 1 1 d R . .
O2WA O 0.0231(4) 0.8189(6) 0.4746(4) 0.1238(18) Uani 1 1 d . . .
H1W2 H -0.0040 0.8690 0.4946 0.13(4) Uiso 1 1 d R . .
H2W2 H 0.0354 0.7903 0.5228 0.16(4) Uiso 1 1 d R . .
N2 N 0.4406(3) 0.1290(4) 0.9356(3) 0.0784(14) Uani 1 1 d . . .
N3 N 0.4142(4) -0.0947(4) 0.9180(3) 0.0817(15) Uani 1 1 d . . .
N1 N 0.4034(4) 0.0026(4) 1.0780(3) 0.0780(14) Uani 1 1 d . . .
C5 C 0.2871(10) 0.2568(9) 0.5511(7) 0.071(3) Uani 0.576(14) 1 d PU A 1
H5A H 0.3228 0.3063 0.5296 0.085 Uiso 0.576(14) 1 calc PR A 1
C4 C 0.1943(11) 0.2679(12) 0.5288(9) 0.079(3) Uani 0.576(14) 1 d PU A 1
H4A H 0.1573 0.2186 0.5488 0.095 Uiso 0.576(14) 1 calc PR A 1
C6 C 0.1489(8) 0.3512(9) 0.4760(10) 0.077(3) Uani 0.576(14) 1 d PGU A 1
N4 N 0.0533(8) 0.3501(10) 0.4646(12) 0.084(3) Uani 0.576(14) 1 d PGU A 1
C7 C 0.0029(5) 0.4293(12) 0.4192(13) 0.093(3) Uani 0.576(14) 1 d PGU A 1
H7A H -0.0610 0.4285 0.4116 0.112 Uiso 0.576(14) 1 calc PR A 1
C8 C 0.0480(8) 0.5095(10) 0.3851(12) 0.093(3) Uani 0.576(14) 1 d PGU A 1
H8A H 0.0142 0.5625 0.3547 0.112 Uiso 0.576(14) 1 calc PR A 1
C9 C 0.1436(8) 0.5106(9) 0.3964(10) 0.099(4) Uani 0.576(14) 1 d PGU A 1
H9A H 0.1737 0.5642 0.3736 0.119 Uiso 0.576(14) 1 calc PR A 1
C10 C 0.1940(5) 0.4314(10) 0.4419(10) 0.089(3) Uani 0.576(14) 1 d PGU A 1
H10A H 0.2580 0.4321 0.4495 0.107 Uiso 0.576(14) 1 calc PR A 1
C11 C 0.3353(8) 0.1798(9) 0.6023(8) 0.071(3) Uani 0.576(14) 1 d PGU A 1
N5 N 0.2846(5) 0.1022(10) 0.6334(9) 0.071(3) Uani 0.576(14) 1 d PGU A 1
H5B H 0.2257 0.1008 0.6190 0.085 Uiso 0.576(14) 1 calc PR A 1
C12 C 0.3292(7) 0.0268(9) 0.6877(9) 0.073(3) Uani 0.576(14) 1 d PGU A 1
H12A H 0.2953 -0.0251 0.7085 0.088 Uiso 0.576(14) 1 calc PR A 1
C13 C 0.4244(7) 0.0291(9) 0.7109(8) 0.075(3) Uani 0.576(14) 1 d PGU A 1
H13A H 0.4542 -0.0213 0.7472 0.090 Uiso 0.576(14) 1 calc PR A 1
C14 C 0.4751(5) 0.1067(11) 0.6798(9) 0.079(3) Uani 0.576(14) 1 d PGU A 1
H14A H 0.5388 0.1082 0.6953 0.095 Uiso 0.576(14) 1 calc PR A 1
C15 C 0.4306(8) 0.1820(9) 0.6255(9) 0.081(3) Uani 0.576(14) 1 d PGU A 1
H15A H 0.4645 0.2340 0.6047 0.098 Uiso 0.576(14) 1 calc PR A 1
C4A C 0.2386(13) 0.3089(13) 0.5131(10) 0.073(3) Uani 0.424(14) 1 d PU A 2
H4AA H 0.2983 0.3283 0.5087 0.087 Uiso 0.424(14) 1 calc PR A 2
C5A C 0.2323(15) 0.2314(14) 0.5563(11) 0.068(3) Uani 0.424(14) 1 d PU A 2
H5AA H 0.1727 0.2082 0.5570 0.082 Uiso 0.424(14) 1 calc PR A 2
C6A C 0.1657(10) 0.3753(14) 0.4674(15) 0.082(4) Uani 0.424(14) 1 d PGU A 2
N4A N 0.0755(12) 0.3420(13) 0.4639(17) 0.082(3) Uani 0.424(14) 1 d PGU A 2
C7A C 0.0031(8) 0.4015(15) 0.4216(19) 0.092(4) Uani 0.424(14) 1 d PGU A 2
H7AA H -0.0572 0.3792 0.4192 0.111 Uiso 0.424(14) 1 calc PR A 2
C8A C 0.0210(11) 0.4942(14) 0.3828(17) 0.094(4) Uani 0.424(14) 1 d PGU A 2
H8AA H -0.0274 0.5339 0.3545 0.113 Uiso 0.424(14) 1 calc PR A 2
C9A C 0.1113(13) 0.5275(12) 0.3863(14) 0.100(5) Uani 0.424(14) 1 d PGU A 2
H9AA H 0.1232 0.5895 0.3603 0.120 Uiso 0.424(14) 1 calc PR A 2
C10A C 0.1836(9) 0.4681(15) 0.4286(14) 0.094(4) Uani 0.424(14) 1 d PGU A 2
H10B H 0.2440 0.4903 0.4309 0.113 Uiso 0.424(14) 1 calc PR A 2
C11A C 0.3084(9) 0.1681(13) 0.6087(13) 0.069(3) Uani 0.424(14) 1 d PGU A 2
N5A N 0.2878(8) 0.0750(14) 0.6455(15) 0.075(4) Uani 0.424(14) 1 d PGU A 2
H5AB H 0.2317 0.0539 0.6394 0.090 Uiso 0.424(14) 1 calc PR A 2
C12A C 0.3578(13) 0.0161(11) 0.6921(14) 0.077(4) Uani 0.424(14) 1 d PGU A 2
H12B H 0.3440 -0.0462 0.7167 0.093 Uiso 0.424(14) 1 calc PR A 2
C13A C 0.4485(10) 0.0503(13) 0.7019(13) 0.079(4) Uani 0.424(14) 1 d PGU A 2
H13B H 0.4953 0.0109 0.7330 0.094 Uiso 0.424(14) 1 calc PR A 2
C14A C 0.4691(7) 0.1434(14) 0.6651(13) 0.083(4) Uani 0.424(14) 1 d PGU A 2
H14B H 0.5297 0.1662 0.6716 0.100 Uiso 0.424(14) 1 calc PR A 2
C15A C 0.3991(11) 0.2023(11) 0.6185(12) 0.080(4) Uani 0.424(14) 1 d PGU A 2
H15B H 0.4129 0.2646 0.5939 0.096 Uiso 0.424(14) 1 calc PR A 2
C16 C 0.1195(10) 1.0338(11) 0.3788(9) 0.070(3) Uani 0.526(13) 1 d PU B 1
H16A H 0.0822 0.9879 0.4022 0.084 Uiso 0.526(13) 1 calc PR B 1
C17 C 0.2118(10) 1.0173(10) 0.3954(8) 0.066(3) Uani 0.526(13) 1 d PU B 1
H17A H 0.2471 1.0620 0.3685 0.079 Uiso 0.526(13) 1 calc PR B 1
C18 C 0.0756(9) 1.1175(10) 0.3275(10) 0.074(3) Uani 0.526(13) 1 d PGU B 1
N7 N -0.0190(9) 1.1257(11) 0.3235(11) 0.080(3) Uani 0.526(13) 1 d PGU B 1
C19 C -0.0668(6) 1.2088(13) 0.2810(13) 0.094(4) Uani 0.526(13) 1 d PGU B 1
H19A H -0.1301 1.2143 0.2783 0.112 Uiso 0.526(13) 1 calc PR B 1
C20 C -0.0200(10) 1.2836(10) 0.2426(11) 0.098(4) Uani 0.526(13) 1 d PGU B 1
H20A H -0.0520 1.3392 0.2141 0.117 Uiso 0.526(13) 1 calc PR B 1
C21 C 0.0746(10) 1.2754(10) 0.2466(10) 0.097(4) Uani 0.526(13) 1 d PGU B 1
H21A H 0.1059 1.3255 0.2209 0.116 Uiso 0.526(13) 1 calc PR B 1
C22 C 0.1224(6) 1.1923(12) 0.2891(10) 0.086(3) Uani 0.526(13) 1 d PGU B 1
H22A H 0.1857 1.1868 0.2918 0.104 Uiso 0.526(13) 1 calc PR B 1
C23 C 0.2620(9) 0.9401(10) 0.4489(9) 0.069(3) Uani 0.526(13) 1 d PGU B 1
N6 N 0.2088(6) 0.8684(11) 0.4838(10) 0.076(3) Uani 0.526(13) 1 d PGU B 1
H6A H 0.1498 0.8716 0.4720 0.091 Uiso 0.526(13) 1 calc PR B 1
C24 C 0.2511(8) 0.7914(11) 0.5378(12) 0.084(3) Uani 0.526(13) 1 d PGU B 1
H24A H 0.2156 0.7434 0.5611 0.101 Uiso 0.526(13) 1 calc PR B 1
C25 C 0.3466(9) 0.7862(12) 0.5569(12) 0.082(3) Uani 0.526(13) 1 d PGU B 1
H25A H 0.3749 0.7348 0.5930 0.099 Uiso 0.526(13) 1 calc PR B 1
C26 C 0.3997(6) 0.8580(12) 0.5221(12) 0.081(3) Uani 0.526(13) 1 d PGU B 1
H26A H 0.4636 0.8545 0.5349 0.097 Uiso 0.526(13) 1 calc PR B 1
C27 C 0.3574(8) 0.9349(10) 0.4681(11) 0.075(3) Uani 0.526(13) 1 d PGU B 1
H27A H 0.3930 0.9829 0.4447 0.090 Uiso 0.526(13) 1 calc PR B 1
C17A C 0.1594(12) 0.9888(12) 0.4067(9) 0.072(3) Uani 0.474(13) 1 d PU B 2
H17B H 0.0994 0.9705 0.4110 0.087 Uiso 0.474(13) 1 calc PR B 2
C16A C 0.1680(12) 1.0652(12) 0.3616(9) 0.073(3) Uani 0.474(13) 1 d PU B 2
H16B H 0.2280 1.0796 0.3548 0.088 Uiso 0.474(13) 1 calc PR B 2
C18A C 0.0992(8) 1.1351(13) 0.3180(12) 0.074(3) Uani 0.474(13) 1 d PGU B 2
N7A N 0.0095(10) 1.1112(11) 0.3267(12) 0.079(3) Uani 0.474(13) 1 d PGU B 2
C19A C -0.0631(7) 1.1725(13) 0.2873(13) 0.085(4) Uani 0.474(13) 1 d PGU B 2
H19B H -0.1231 1.1565 0.2932 0.102 Uiso 0.474(13) 1 calc PR B 2
C20A C -0.0460(9) 1.2578(11) 0.2391(13) 0.092(4) Uani 0.474(13) 1 d PGU B 2
H20B H -0.0945 1.2988 0.2128 0.110 Uiso 0.474(13) 1 calc PR B 2
C21A C 0.0437(12) 1.2817(12) 0.2303(12) 0.098(4) Uani 0.474(13) 1 d PGU B 2
H21B H 0.0552 1.3387 0.1981 0.118 Uiso 0.474(13) 1 calc PR B 2
C22A C 0.1163(8) 1.2204(14) 0.2698(12) 0.090(4) Uani 0.474(13) 1 d PGU B 2
H22B H 0.1764 1.2364 0.2639 0.108 Uiso 0.474(13) 1 calc PR B 2
C23A C 0.2337(8) 0.9224(11) 0.4552(10) 0.064(3) Uani 0.474(13) 1 d PGU B 2
N6A N 0.2070(7) 0.8376(13) 0.4989(12) 0.082(3) Uani 0.474(13) 1 d PGU B 2
H6AA H 0.1496 0.8228 0.4951 0.099 Uiso 0.474(13) 1 calc PR B 2
C24A C 0.2731(12) 0.7768(13) 0.5487(13) 0.091(4) Uani 0.474(13) 1 d PGU B 2
H24B H 0.2552 0.7200 0.5780 0.109 Uiso 0.474(13) 1 calc PR B 2
C25A C 0.3659(10) 0.8007(14) 0.5548(14) 0.085(4) Uani 0.474(13) 1 d PGU B 2
H25B H 0.4101 0.7600 0.5881 0.102 Uiso 0.474(13) 1 calc PR B 2
C26A C 0.3926(7) 0.8855(14) 0.5111(14) 0.087(4) Uani 0.474(13) 1 d PGU B 2
H26B H 0.4547 0.9015 0.5151 0.104 Uiso 0.474(13) 1 calc PR B 2
C27A C 0.3265(10) 0.9463(11) 0.4612(11) 0.074(3) Uani 0.474(13) 1 d PGU B 2
H27B H 0.3444 1.0030 0.4320 0.089 Uiso 0.474(13) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
S S 0.1246 0.1234 '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'
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
N1 Fe1A N1 180.000(1) 3_657 .
N1 Fe1A N3 90.6(2) 3_657 .
N1 Fe1A N3 89.4(2) . .
N1 Fe1A N3 89.4(2) 3_657 3_657
N1 Fe1A N3 90.6(2) . 3_657
N3 Fe1A N3 180.000(1) . 3_657
N1 Fe1A N2 89.05(19) 3_657 .
N1 Fe1A N2 90.95(19) . .
N3 Fe1A N2 89.4(2) . .
N3 Fe1A N2 90.6(2) 3_657 .
N1 Fe1A N2 90.95(19) 3_657 3_657
N1 Fe1A N2 89.05(19) . 3_657
N3 Fe1A N2 90.6(2) . 3_657
N3 Fe1A N2 89.4(2) 3_657 3_657
N2 Fe1A N2 180.000(1) . 3_657
N1 C1 S1 178.7(6) . .
N2 C2 S2 179.4(6) . .
N3 C3 S3 178.6(6) . .
H2W1 O1WA H1W1 81.4 . .
H1W2 O2WA H2W2 91.0 . .
C2 N2 Fe1A 168.2(5) . .
C3 N3 Fe1A 177.4(5) . .
C1 N1 Fe1A 171.2(5) . .
C4 C5 C11 127.9(14) . .
C4 C5 H5A 116.0 . .
C11 C5 H5A 116.0 . .
C5 C4 C6 124.8(14) . .
C5 C4 H4A 117.6 . .
C6 C4 H4A 117.6 . .
N4 C6 C10 120.0 . .
N4 C6 C4 115.0(9) . .
C10 C6 C4 124.9(9) . .
C7 N4 C6 120.0 . .
N4 C7 C8 120.0 . .
N4 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C9 C10 C6 120.0 . .
C9 C10 H10A 120.0 . .
C6 C10 H10A 120.0 . .
N5 C11 C15 120.0 . .
N5 C11 C5 117.9(9) . .
C15 C11 C5 122.1(9) . .
C12 N5 C11 120.0 . .
C12 N5 H5B 120.0 . .
C11 N5 H5B 120.0 . .
N5 C12 C13 120.0 . .
N5 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C11 120.0 . .
C14 C15 H15A 120.0 . .
C11 C15 H15A 120.0 . .
C5A C4A C6A 129(2) . .
C5A C4A H4AA 115.3 . .
C6A C4A H4AA 115.3 . .
C4A C5A C11A 129(2) . .
C4A C5A H5AA 115.6 . .
C11A C5A H5AA 115.6 . .
N4A C6A C10A 120.0 . .
N4A C6A C4A 117.1(13) . .
C10A C6A C4A 122.9(13) . .
C6A N4A C7A 120.0 . .
C8A C7A N4A 120.0 . .
C8A C7A H7AA 120.0 . .
N4A C7A H7AA 120.0 . .
C9A C8A C7A 120.0 . .
C9A C8A H8AA 120.0 . .
C7A C8A H8AA 120.0 . .
C10A C9A C8A 120.0 . .
C10A C9A H9AA 120.0 . .
C8A C9A H9AA 120.0 . .
C9A C10A C6A 120.0 . .
C9A C10A H10B 120.0 . .
C6A C10A H10B 120.0 . .
N5A C11A C15A 120.0 . .
N5A C11A C5A 120.1(13) . .
C15A C11A C5A 119.9(13) . .
C11A N5A C12A 120.0 . .
C11A N5A H5AB 120.0 . .
C12A N5A H5AB 120.0 . .
C13A C12A N5A 120.0 . .
C13A C12A H12B 120.0 . .
N5A C12A H12B 120.0 . .
C12A C13A C14A 120.0 . .
C12A C13A H13B 120.0 . .
C14A C13A H13B 120.0 . .
C15A C14A C13A 120.0 . .
C15A C14A H14B 120.0 . .
C13A C14A H14B 120.0 . .
C14A C15A C11A 120.0 . .
C14A C15A H15B 120.0 . .
C11A C15A H15B 120.0 . .
C17 C16 C18 124.4(14) . .
C17 C16 H16A 117.8 . .
C18 C16 H16A 117.8 . .
C16 C17 C23 128.4(14) . .
C16 C17 H17A 115.8 . .
C23 C17 H17A 115.8 . .
N7 C18 C22 120.0 . .
N7 C18 C16 115.5(10) . .
C22 C18 C16 124.2(10) . .
C18 N7 C19 120.0 . .
C20 C19 N7 120.0 . .
C20 C19 H19A 120.0 . .
N7 C19 H19A 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C21 C22 C18 120.0 . .
C21 C22 H22A 120.0 . .
C18 C22 H22A 120.0 . .
N6 C23 C27 120.0 . .
N6 C23 C17 115.7(9) . .
C27 C23 C17 124.3(9) . .
C24 N6 C23 120.0 . .
C24 N6 H6A 120.0 . .
C23 N6 H6A 120.0 . .
N6 C24 C25 120.0 . .
N6 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C27 C23 120.0 . .
C26 C27 H27A 120.0 . .
C23 C27 H27A 120.0 . .
C16A C17A C23A 128.0(18) . .
C16A C17A H17B 116.0 . .
C23A C17A H17B 116.0 . .
C17A C16A C18A 130.0(18) . .
C17A C16A H16B 115.0 . .
C18A C16A H16B 115.0 . .
N7A C18A C22A 120.0 . .
N7A C18A C16A 114.5(12) . .
C22A C18A C16A 125.5(12) . .
C18A N7A C19A 120.0 . .
N7A C19A C20A 120.0 . .
N7A C19A H19B 120.0 . .
C20A C19A H19B 120.0 . .
C21A C20A C19A 120.0 . .
C21A C20A H20B 120.0 . .
C19A C20A H20B 120.0 . .
C20A C21A C22A 120.0 . .
C20A C21A H21B 120.0 . .
C22A C21A H21B 120.0 . .
C21A C22A C18A 120.0 . .
C21A C22A H22B 120.0 . .
C18A C22A H22B 120.0 . .
N6A C23A C27A 120.0 . .
N6A C23A C17A 117.6(11) . .
C27A C23A C17A 122.3(11) . .
C23A N6A C24A 120.0 . .
C23A N6A H6AA 120.0 . .
C24A N6A H6AA 120.0 . .
C25A C24A N6A 120.0 . .
C25A C24A H24B 120.0 . .
N6A C24A H24B 120.0 . .
C24A C25A C26A 120.0 . .
C24A C25A H25B 120.0 . .
C26A C25A H25B 120.0 . .
C27A C26A C25A 120.0 . .
C27A C26A H26B 120.0 . .
C25A C26A H26B 120.0 . .
C26A C27A C23A 120.0 . .
C26A C27A H27B 120.0 . .
C23A C27A H27B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1A N1 2.060(6) 3_657
Fe1A N1 2.060(5) .
Fe1A N3 2.060(6) .
Fe1A N3 2.060(6) 3_657
Fe1A N2 2.066(6) .
Fe1A N2 2.066(6) 3_657
S1 C1 1.606(7) .
S3 C3 1.633(7) .
S2 C2 1.601(7) .
C1 N1 1.172(7) .
C2 N2 1.178(7) .
C3 N3 1.131(7) .
O1WA H2W1 0.8499 .
O1WA H1W1 0.8501 .
O2WA H1W2 0.8500 .
O2WA H2W2 0.8500 .
C5 C4 1.36(2) .
C5 C11 1.400(14) .
C5 H5A 0.9300 .
C4 C6 1.455(17) .
C4 H4A 0.9300 .
C6 N4 1.3900 .
C6 C10 1.3900 .
N4 C7 1.3900 .
C7 C8 1.3900 .
C7 H7A 0.9300 .
C8 C9 1.3900 .
C8 H8A 0.9300 .
C9 C10 1.3900 .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 N5 1.3900 .
C11 C15 1.3900 .
N5 C12 1.3900 .
N5 H5B 0.8600 .
C12 C13 1.3900 .
C12 H12A 0.9300 .
C13 C14 1.3900 .
C13 H13A 0.9300 .
C14 C15 1.3900 .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C4A C5A 1.23(3) .
C4A C6A 1.47(2) .
C4A H4AA 0.9300 .
C5A C11A 1.52(2) .
C5A H5AA 0.9300 .
C6A N4A 1.3900 .
C6A C10A 1.3900 .
N4A C7A 1.3900 .
C7A C8A 1.3900 .
C7A H7AA 0.9300 .
C8A C9A 1.3900 .
C8A H8AA 0.9300 .
C9A C10A 1.3900 .
C9A H9AA 0.9300 .
C10A H10B 0.9300 .
C11A N5A 1.3900 .
C11A C15A 1.3900 .
N5A C12A 1.3900 .
N5A H5AB 0.8600 .
C12A C13A 1.3900 .
C12A H12B 0.9300 .
C13A C14A 1.3900 .
C13A H13B 0.9300 .
C14A C15A 1.3900 .
C14A H14B 0.9300 .
C15A H15B 0.9300 .
C16 C17 1.36(2) .
C16 C18 1.439(16) .
C16 H16A 0.9300 .
C17 C23 1.432(15) .
C17 H17A 0.9300 .
C18 N7 1.3900 .
C18 C22 1.3900 .
N7 C19 1.3900 .
C19 C20 1.3900 .
C19 H19A 0.9300 .
C20 C21 1.3900 .
C20 H20A 0.9300 .
C21 C22 1.3900 .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 N6 1.3900 .
C23 C27 1.3900 .
N6 C24 1.3900 .
N6 H6A 0.8600 .
C24 C25 1.3900 .
C24 H24A 0.9300 .
C25 C26 1.3900 .
C25 H25A 0.9300 .
C26 C27 1.3900 .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C17A C16A 1.24(3) .
C17A C23A 1.496(18) .
C17A H17B 0.9300 .
C16A C18A 1.442(18) .
C16A H16B 0.9300 .
C18A N7A 1.3900 .
C18A C22A 1.3900 .
N7A C19A 1.3900 .
C19A C20A 1.3900 .
C19A H19B 0.9300 .
C20A C21A 1.3900 .
C20A H20B 0.9300 .
C21A C22A 1.3900 .
C21A H21B 0.9300 .
C22A H22B 0.9300 .
C23A N6A 1.3900 .
C23A C27A 1.3900 .
N6A C24A 1.3900 .
N6A H6AA 0.8600 .
C24A C25A 1.3900 .
C24A H24B 0.9300 .
C25A C26A 1.3900 .
C25A H25B 0.9300 .
C26A C27A 1.3900 .
C26A H26B 0.9300 .
C27A H27B 0.9300 .
