# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Kunio Awaga'
'Osamu Sato'
'Yoshiaki Shuku'
'Rie Suizu'

_publ_contact_author_name        'Kunio Awaga'
_publ_contact_author_email       AWAGA@MBOX.CHEM.NAGOYA-U.AC.JP

_publ_section_title              
;
Fe(II) Spincrossover Complex of
[1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline
;

# Attachment '1DCM.cif'

data___Test8
_database_code_depnum_ccdc_archive 'CCDC 726750'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C27 H14 Cl2 Fe N10 S4 '
_chemical_formula_moiety         'C27 H14 Cl2 Fe N10 S4 '
_chemical_formula_weight         733.47
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   11.802(3)
_cell_length_b                   18.533(5)
_cell_length_c                   13.233(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.485(4)
_cell_angle_gamma                90.0000
_cell_volume                     2846.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6166
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480.00
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_T_max  0.000

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            22714
_diffrn_reflns_av_R_equivalents  0.145
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6513
_reflns_number_gt                5463
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1194
_refine_ls_wR_factor_ref         0.3421
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         6513
_refine_ls_number_parameters     398
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1545P)²+12.1579P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         1.70
_refine_diff_density_min         -2.16
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.84449(7) 0.33443(5) 0.14777(6) 0.0252(2) Uani 1.00 1 d . . .
Cl(1) Cl 0.4934(5) 0.3165(4) 0.2437(5) 0.190(3) Uani 1.00 1 d . . .
Cl(2) Cl 0.2853(3) 0.3107(2) 0.3043(3) 0.1129(13) Uani 1.00 1 d . . .
S(1) S 0.7778(2) 0.52651(13) 0.62649(15) 0.0543(5) Uani 1.00 1 d . . .
S(2) S 1.40744(17) 0.33961(11) -0.02905(16) 0.0439(4) Uani 1.00 1 d . . .
S(3) S 0.65262(19) 0.13749(12) 0.26956(15) 0.0496(5) Uani 1.00 1 d . . .
S(4) S 0.65143(17) 0.36628(10) -0.19827(14) 0.0427(4) Uani 1.00 1 d . . .
N(1) N 0.7425(4) 0.4089(2) 0.1948(3) 0.0258(10) Uani 1.00 1 d . . .
N(2) N 0.9203(4) 0.3404(2) 0.2958(4) 0.0288(10) Uani 1.00 1 d . . .
N(3) N 0.6984(5) 0.5303(3) 0.5120(4) 0.0443(14) Uani 1.00 1 d . . .
N(4) N 0.8756(5) 0.4708(3) 0.6053(4) 0.0447(15) Uani 1.00 1 d . . .
N(5) N 0.9565(4) 0.2661(2) 0.1006(3) 0.0263(10) Uani 1.00 1 d . . .
N(6) N 0.9658(4) 0.4056(2) 0.1240(3) 0.0265(10) Uani 1.00 1 d . . .
N(7) N 1.3241(5) 0.2730(3) -0.0167(4) 0.0408(13) Uani 1.00 1 d . . .
N(8) N 1.3386(4) 0.4048(3) 0.0135(4) 0.0366(12) Uani 1.00 1 d . . .
N(9) N 0.7490(4) 0.2553(3) 0.1831(4) 0.0376(12) Uani 1.00 1 d . . .
N(10) N 0.7624(4) 0.3422(2) 0.0047(4) 0.0318(11) Uani 1.00 1 d . . .
C(1) C 0.7688(5) 0.4256(3) 0.2968(4) 0.0279(11) Uani 1.00 1 d . . .
C(2) C 0.6506(5) 0.4410(3) 0.1394(5) 0.0338(13) Uani 1.00 1 d . . .
C(3) C 0.5821(5) 0.4890(3) 0.1825(5) 0.0360(14) Uani 1.00 1 d . . .
C(4) C 0.6105(6) 0.5076(3) 0.2845(5) 0.0372(14) Uani 1.00 1 d . . .
C(5) C 0.7082(5) 0.4748(3) 0.3449(4) 0.0299(12) Uani 1.00 1 d . . .
C(6) C 0.7489(5) 0.4880(3) 0.4531(5) 0.0329(13) Uani 1.00 1 d . . .
C(7) C 0.8514(6) 0.4535(3) 0.5064(4) 0.0344(13) Uani 1.00 1 d . . .
C(8) C 0.9142(5) 0.4024(3) 0.4561(4) 0.0304(12) Uani 1.00 1 d . . .
C(9) C 1.0130(5) 0.3655(3) 0.5022(5) 0.0354(14) Uani 1.00 1 d . . .
C(10) C 1.0616(6) 0.3171(3) 0.4454(5) 0.0381(14) Uani 1.00 1 d . . .
C(11) C 1.0128(5) 0.3051(3) 0.3440(5) 0.0338(13) Uani 1.00 1 d . . .
C(12) C 0.8702(5) 0.3888(3) 0.3518(4) 0.0272(11) Uani 1.00 1 d . . .
C(13) C 1.0515(5) 0.2976(3) 0.0770(4) 0.0264(11) Uani 1.00 1 d . . .
C(14) C 0.9426(5) 0.1947(3) 0.0842(5) 0.0332(13) Uani 1.00 1 d . . .
C(15) C 1.0226(6) 0.1533(3) 0.0451(5) 0.0378(15) Uani 1.00 1 d . . .
C(16) C 1.1206(6) 0.1850(3) 0.0231(5) 0.0352(14) Uani 1.00 1 d . . .
C(17) C 1.1363(5) 0.2598(3) 0.0400(4) 0.0286(12) Uani 1.00 1 d . . .
C(18) C 1.2349(5) 0.3012(3) 0.0183(5) 0.0332(13) Uani 1.00 1 d . . .
C(19) C 1.2432(5) 0.3763(3) 0.0380(4) 0.0300(12) Uani 1.00 1 d . . .
C(20) C 1.1529(5) 0.4150(3) 0.0761(4) 0.0289(12) Uani 1.00 1 d . . .
C(21) C 1.1552(5) 0.4889(3) 0.0969(4) 0.0326(13) Uani 1.00 1 d . . .
C(22) C 1.0636(5) 0.5195(3) 0.1313(4) 0.0293(12) Uani 1.00 1 d . . .
C(23) C 0.9695(5) 0.4770(3) 0.1426(4) 0.0312(12) Uani 1.00 1 d . . .
C(24) C 1.0582(5) 0.3749(3) 0.0922(4) 0.0258(11) Uani 1.00 1 d . . .
C(25) C 0.7090(5) 0.2061(3) 0.2189(4) 0.0334(13) Uani 1.00 1 d . . .
C(26) C 0.7161(5) 0.3508(3) -0.0793(5) 0.0315(13) Uani 1.00 1 d . . .
C(27) C 0.3971(8) 0.2623(6) 0.2845(8) 0.065(2) Uani 1.00 1 d . . .
H(1) H 0.6312 0.4308 0.0680 0.041 Uiso 1.00 1 c R . .
H(2) H 0.5153 0.5090 0.1410 0.043 Uiso 1.00 1 c R . .
H(3) H 0.5656 0.5417 0.3138 0.045 Uiso 1.00 1 c R . .
H(4) H 1.0460 0.3740 0.5722 0.043 Uiso 1.00 1 c R . .
H(5) H 1.1291 0.2916 0.4757 0.046 Uiso 1.00 1 c R . .
H(6) H 1.0469 0.2700 0.3067 0.041 Uiso 1.00 1 c R . .
H(7) H 0.8758 0.1719 0.0999 0.040 Uiso 1.00 1 c R . .
H(8) H 1.0097 0.1032 0.0335 0.045 Uiso 1.00 1 c R . .
H(9) H 1.1765 0.1572 -0.0029 0.042 Uiso 1.00 1 c R . .
H(10) H 1.2192 0.5175 0.0873 0.039 Uiso 1.00 1 c R . .
H(11) H 1.0644 0.5695 0.1474 0.035 Uiso 1.00 1 c R . .
H(12) H 0.9054 0.4993 0.1643 0.037 Uiso 1.00 1 c R . .
H(13) H 0.3712 0.2247 0.2323 0.078 Uiso 1.00 1 c R . .
H(14) H 0.4332 0.2381 0.3490 0.078 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe(1) N(1) 2.003(5) yes . .
Fe(1) N(2) 2.003(5) yes . .
Fe(1) N(5) 2.010(5) yes . .
Fe(1) N(6) 2.013(5) yes . .
Fe(1) N(9) 1.957(6) yes . .
Fe(1) N(10) 1.969(5) yes . .
Cl(1) C(27) 1.677(13) yes . .
Cl(2) C(27) 1.655(11) yes . .
S(1) N(3) 1.632(6) yes . .
S(1) N(4) 1.610(7) yes . .
S(2) N(7) 1.605(6) yes . .
S(2) N(8) 1.614(6) yes . .
S(3) C(25) 1.634(7) yes . .
S(4) C(26) 1.645(6) yes . .
N(1) C(1) 1.364(7) yes . .
N(1) C(2) 1.334(7) yes . .
N(2) C(11) 1.332(7) yes . .
N(2) C(12) 1.365(8) yes . .
N(3) C(6) 1.321(9) yes . .
N(4) C(7) 1.328(8) yes . .
N(5) C(13) 1.351(8) yes . .
N(5) C(14) 1.347(7) yes . .
N(6) C(23) 1.346(7) yes . .
N(6) C(24) 1.362(8) yes . .
N(7) C(18) 1.331(9) yes . .
N(8) C(19) 1.337(9) yes . .
N(9) C(25) 1.167(9) yes . .
N(10) C(26) 1.157(8) yes . .
C(1) C(5) 1.384(9) yes . .
C(1) C(12) 1.453(7) yes . .
C(2) C(3) 1.391(10) yes . .
C(3) C(4) 1.375(9) yes . .
C(4) C(5) 1.415(8) yes . .
C(5) C(6) 1.446(8) yes . .
C(6) C(7) 1.435(9) yes . .
C(7) C(8) 1.438(9) yes . .
C(8) C(9) 1.393(8) yes . .
C(8) C(12) 1.407(8) yes . .
C(9) C(10) 1.362(10) yes . .
C(10) C(11) 1.378(9) yes . .
C(13) C(17) 1.383(9) yes . .
C(13) C(24) 1.446(8) yes . .
C(14) C(15) 1.388(10) yes . .
C(15) C(16) 1.374(10) yes . .
C(16) C(17) 1.410(8) yes . .
C(17) C(18) 1.465(9) yes . .
C(18) C(19) 1.417(9) yes . .
C(19) C(20) 1.449(9) yes . .
C(20) C(21) 1.396(9) yes . .
C(20) C(24) 1.390(8) yes . .
C(21) C(22) 1.370(9) yes . .
C(22) C(23) 1.392(9) yes . .
C(2) H(1) 0.950 no . .
C(3) H(2) 0.950 no . .
C(4) H(3) 0.950 no . .
C(9) H(4) 0.950 no . .
C(10) H(5) 0.950 no . .
C(11) H(6) 0.950 no . .
C(14) H(7) 0.950 no . .
C(15) H(8) 0.950 no . .
C(16) H(9) 0.950 no . .
C(21) H(10) 0.950 no . .
C(22) H(11) 0.950 no . .
C(23) H(12) 0.950 no . .
C(27) H(13) 0.990 no . .
C(27) H(14) 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N(1) Fe(1) N(2) 81.1(2) yes . . .
N(1) Fe(1) N(5) 175.3(2) yes . . .
N(1) Fe(1) N(6) 94.7(2) yes . . .
N(1) Fe(1) N(9) 92.1(2) yes . . .
N(1) Fe(1) N(10) 91.7(2) yes . . .
N(2) Fe(1) N(5) 97.8(2) yes . . .
N(2) Fe(1) N(6) 85.0(2) yes . . .
N(2) Fe(1) N(9) 88.9(2) yes . . .
N(2) Fe(1) N(10) 172.1(2) yes . . .
N(5) Fe(1) N(6) 80.6(2) yes . . .
N(5) Fe(1) N(9) 92.4(2) yes . . .
N(5) Fe(1) N(10) 89.1(2) yes . . .
N(6) Fe(1) N(9) 170.1(2) yes . . .
N(6) Fe(1) N(10) 92.4(2) yes . . .
N(9) Fe(1) N(10) 94.6(2) yes . . .
N(3) S(1) N(4) 100.1(3) yes . . .
N(7) S(2) N(8) 100.6(3) yes . . .
Fe(1) N(1) C(1) 115.0(3) yes . . .
Fe(1) N(1) C(2) 127.7(4) yes . . .
C(1) N(1) C(2) 117.3(5) yes . . .
Fe(1) N(2) C(11) 128.5(4) yes . . .
Fe(1) N(2) C(12) 114.0(3) yes . . .
C(11) N(2) C(12) 117.5(5) yes . . .
S(1) N(3) C(6) 106.1(4) yes . . .
S(1) N(4) C(7) 107.1(4) yes . . .
Fe(1) N(5) C(13) 114.8(3) yes . . .
Fe(1) N(5) C(14) 127.0(4) yes . . .
C(13) N(5) C(14) 118.0(5) yes . . .
Fe(1) N(6) C(23) 128.0(4) yes . . .
Fe(1) N(6) C(24) 114.0(3) yes . . .
C(23) N(6) C(24) 117.8(5) yes . . .
S(2) N(7) C(18) 105.8(5) yes . . .
S(2) N(8) C(19) 106.7(4) yes . . .
Fe(1) N(9) C(25) 167.5(4) yes . . .
Fe(1) N(10) C(26) 176.1(5) yes . . .
N(1) C(1) C(5) 124.1(5) yes . . .
N(1) C(1) C(12) 114.0(5) yes . . .
C(5) C(1) C(12) 121.8(5) yes . . .
N(1) C(2) C(3) 122.4(5) yes . . .
C(2) C(3) C(4) 120.4(5) yes . . .
C(3) C(4) C(5) 118.3(6) yes . . .
C(1) C(5) C(4) 117.4(5) yes . . .
C(1) C(5) C(6) 117.4(5) yes . . .
C(4) C(5) C(6) 125.2(6) yes . . .
N(3) C(6) C(5) 125.4(5) yes . . .
N(3) C(6) C(7) 113.9(5) yes . . .
C(5) C(6) C(7) 120.6(6) yes . . .
N(4) C(7) C(6) 112.8(6) yes . . .
N(4) C(7) C(8) 125.4(6) yes . . .
C(6) C(7) C(8) 121.7(5) yes . . .
C(7) C(8) C(9) 125.6(5) yes . . .
C(7) C(8) C(12) 116.3(5) yes . . .
C(9) C(8) C(12) 118.1(6) yes . . .
C(8) C(9) C(10) 119.0(6) yes . . .
C(9) C(10) C(11) 120.0(6) yes . . .
N(2) C(11) C(10) 123.3(6) yes . . .
N(2) C(12) C(1) 115.8(5) yes . . .
N(2) C(12) C(8) 122.1(5) yes . . .
C(1) C(12) C(8) 122.1(5) yes . . .
N(5) C(13) C(17) 123.2(5) yes . . .
N(5) C(13) C(24) 115.0(5) yes . . .
C(17) C(13) C(24) 121.8(5) yes . . .
N(5) C(14) C(15) 122.1(6) yes . . .
C(14) C(15) C(16) 119.9(6) yes . . .
C(15) C(16) C(17) 118.6(6) yes . . .
C(13) C(17) C(16) 118.1(6) yes . . .
C(13) C(17) C(18) 117.1(5) yes . . .
C(16) C(17) C(18) 124.7(6) yes . . .
N(7) C(18) C(17) 124.7(6) yes . . .
N(7) C(18) C(19) 114.6(6) yes . . .
C(17) C(18) C(19) 120.6(6) yes . . .
N(8) C(19) C(18) 112.1(6) yes . . .
N(8) C(19) C(20) 126.4(5) yes . . .
C(18) C(19) C(20) 121.4(6) yes . . .
C(19) C(20) C(21) 124.4(6) yes . . .
C(19) C(20) C(24) 116.8(5) yes . . .
C(21) C(20) C(24) 118.8(6) yes . . .
C(20) C(21) C(22) 118.9(6) yes . . .
C(21) C(22) C(23) 119.7(5) yes . . .
N(6) C(23) C(22) 122.4(6) yes . . .
N(6) C(24) C(13) 115.4(5) yes . . .
N(6) C(24) C(20) 122.4(5) yes . . .
C(13) C(24) C(20) 122.2(5) yes . . .
S(3) C(25) N(9) 179.6(6) yes . . .
S(4) C(26) N(10) 177.8(5) yes . . .
Cl(1) C(27) Cl(2) 109.5(7) yes . . .
N(1) C(2) H(1) 118.8 no . . .
C(3) C(2) H(1) 118.8 no . . .
C(2) C(3) H(2) 119.8 no . . .
C(4) C(3) H(2) 119.8 no . . .
C(3) C(4) H(3) 120.8 no . . .
C(5) C(4) H(3) 120.9 no . . .
C(8) C(9) H(4) 120.5 no . . .
C(10) C(9) H(4) 120.5 no . . .
C(9) C(10) H(5) 120.0 no . . .
C(11) C(10) H(5) 120.0 no . . .
N(2) C(11) H(6) 118.4 no . . .
C(10) C(11) H(6) 118.4 no . . .
N(5) C(14) H(7) 118.9 no . . .
C(15) C(14) H(7) 118.9 no . . .
C(14) C(15) H(8) 120.0 no . . .
C(16) C(15) H(8) 120.0 no . . .
C(15) C(16) H(9) 120.7 no . . .
C(17) C(16) H(9) 120.7 no . . .
C(20) C(21) H(10) 120.5 no . . .
C(22) C(21) H(10) 120.5 no . . .
C(21) C(22) H(11) 120.2 no . . .
C(23) C(22) H(11) 120.2 no . . .
N(6) C(23) H(12) 118.8 no . . .
C(22) C(23) H(12) 118.8 no . . .
Cl(1) C(27) H(13) 109.8 no . . .
Cl(1) C(27) H(14) 109.8 no . . .
Cl(2) C(27) H(13) 109.8 no . . .
Cl(2) C(27) H(14) 109.8 no . . .
H(13) C(27) H(14) 108.2 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N(1) Fe(1) N(2) C(11) -178.6(5) ? . . . .
N(1) Fe(1) N(2) C(12) -0.5(4) ? . . . .
N(2) Fe(1) N(1) C(1) -1.4(4) ? . . . .
N(2) Fe(1) N(1) C(2) -178.4(5) ? . . . .
N(1) Fe(1) N(5) C(13) -8(2) ? . . . .
N(1) Fe(1) N(5) C(14) 177(2) ? . . . .
N(5) Fe(1) N(1) C(1) -78(2) ? . . . .
N(5) Fe(1) N(1) C(2) 105(2) ? . . . .
N(1) Fe(1) N(6) C(23) 3.4(5) ? . . . .
N(1) Fe(1) N(6) C(24) 178.2(3) ? . . . .
N(6) Fe(1) N(1) C(1) -85.6(4) ? . . . .
N(6) Fe(1) N(1) C(2) 97.4(5) ? . . . .
N(1) Fe(1) N(9) C(25) -108(2) ? . . . .
N(9) Fe(1) N(1) C(1) 87.2(4) ? . . . .
N(9) Fe(1) N(1) C(2) -89.8(5) ? . . . .
N(1) Fe(1) N(10) C(26) 62(8) ? . . . .
N(10) Fe(1) N(1) C(1) -178.1(4) ? . . . .
N(10) Fe(1) N(1) C(2) 4.9(5) ? . . . .
N(2) Fe(1) N(5) C(13) -83.8(4) ? . . . .
N(2) Fe(1) N(5) C(14) 100.9(5) ? . . . .
N(5) Fe(1) N(2) C(11) -3.2(5) ? . . . .
N(5) Fe(1) N(2) C(12) 174.9(4) ? . . . .
N(2) Fe(1) N(6) C(23) -77.2(5) ? . . . .
N(2) Fe(1) N(6) C(24) 97.6(4) ? . . . .
N(6) Fe(1) N(2) C(11) -83.1(5) ? . . . .
N(6) Fe(1) N(2) C(12) 95.0(4) ? . . . .
N(2) Fe(1) N(9) C(25) -27(2) ? . . . .
N(9) Fe(1) N(2) C(11) 89.0(5) ? . . . .
N(9) Fe(1) N(2) C(12) -92.8(4) ? . . . .
N(2) Fe(1) N(10) C(26) 38(9) ? . . . .
N(10) Fe(1) N(2) C(11) -154.0(15) ? . . . .
N(10) Fe(1) N(2) C(12) 24.1(19) ? . . . .
N(5) Fe(1) N(6) C(23) -176.0(5) ? . . . .
N(5) Fe(1) N(6) C(24) -1.2(3) ? . . . .
N(6) Fe(1) N(5) C(13) -0.2(3) ? . . . .
N(6) Fe(1) N(5) C(14) -175.5(5) ? . . . .
N(5) Fe(1) N(9) C(25) 71(2) ? . . . .
N(9) Fe(1) N(5) C(13) -173.1(4) ? . . . .
N(9) Fe(1) N(5) C(14) 11.6(5) ? . . . .
N(5) Fe(1) N(10) C(26) -113(8) ? . . . .
N(10) Fe(1) N(5) C(13) 92.3(4) ? . . . .
N(10) Fe(1) N(5) C(14) -83.0(5) ? . . . .
N(6) Fe(1) N(9) C(25) 26(3) ? . . . .
N(9) Fe(1) N(6) C(23) -129.9(13) ? . . . .
N(9) Fe(1) N(6) C(24) 44.9(15) ? . . . .
N(6) Fe(1) N(10) C(26) -33(8) ? . . . .
N(10) Fe(1) N(6) C(23) 95.3(5) ? . . . .
N(10) Fe(1) N(6) C(24) -89.9(4) ? . . . .
N(9) Fe(1) N(10) C(26) 154(8) ? . . . .
N(10) Fe(1) N(9) C(25) 160(2) ? . . . .
N(3) S(1) N(4) C(7) 1.0(6) ? . . . .
N(4) S(1) N(3) C(6) -0.9(5) ? . . . .
N(7) S(2) N(8) C(19) -1.3(4) ? . . . .
N(8) S(2) N(7) C(18) 2.5(5) ? . . . .
Fe(1) N(1) C(1) C(5) -179.1(5) ? . . . .
Fe(1) N(1) C(1) C(12) 3.0(6) ? . . . .
Fe(1) N(1) C(2) C(3) 176.0(5) ? . . . .
C(1) N(1) C(2) C(3) -0.9(9) ? . . . .
C(2) N(1) C(1) C(5) -1.8(9) ? . . . .
C(2) N(1) C(1) C(12) -179.7(5) ? . . . .
Fe(1) N(2) C(11) C(10) 175.8(5) ? . . . .
Fe(1) N(2) C(12) C(1) 2.3(6) ? . . . .
Fe(1) N(2) C(12) C(8) -177.5(4) ? . . . .
C(11) N(2) C(12) C(1) -179.4(5) ? . . . .
C(11) N(2) C(12) C(8) 0.8(9) ? . . . .
C(12) N(2) C(11) C(10) -2.3(9) ? . . . .
S(1) N(3) C(6) C(5) 179.9(4) ? . . . .
S(1) N(3) C(6) C(7) 0.6(7) ? . . . .
S(1) N(4) C(7) C(6) -0.8(7) ? . . . .
S(1) N(4) C(7) C(8) -177.0(5) ? . . . .
Fe(1) N(5) C(13) C(17) -177.8(4) ? . . . .
Fe(1) N(5) C(13) C(24) 1.6(6) ? . . . .
Fe(1) N(5) C(14) C(15) 175.7(4) ? . . . .
C(13) N(5) C(14) C(15) 0.5(8) ? . . . .
C(14) N(5) C(13) C(17) -2.1(8) ? . . . .
C(14) N(5) C(13) C(24) 177.3(5) ? . . . .
Fe(1) N(6) C(23) C(22) 174.1(4) ? . . . .
Fe(1) N(6) C(24) C(13) 2.4(6) ? . . . .
Fe(1) N(6) C(24) C(20) -177.2(4) ? . . . .
C(23) N(6) C(24) C(13) 177.8(4) ? . . . .
C(23) N(6) C(24) C(20) -1.8(8) ? . . . .
C(24) N(6) C(23) C(22) -0.5(7) ? . . . .
S(2) N(7) C(18) C(17) 179.4(5) ? . . . .
S(2) N(7) C(18) C(19) -3.0(7) ? . . . .
S(2) N(8) C(19) C(18) -0.4(6) ? . . . .
S(2) N(8) C(19) C(20) -177.7(5) ? . . . .
Fe(1) N(9) C(25) S(3) 83(105) ? . . . .
Fe(1) N(10) C(26) S(4) -7(20) ? . . . .
N(1) C(1) C(5) C(4) 2.3(9) ? . . . .
N(1) C(1) C(5) C(6) -178.4(5) ? . . . .
N(1) C(1) C(12) N(2) -3.5(8) ? . . . .
N(1) C(1) C(12) C(8) 176.3(5) ? . . . .
C(5) C(1) C(12) N(2) 178.5(5) ? . . . .
C(5) C(1) C(12) C(8) -1.6(9) ? . . . .
C(12) C(1) C(5) C(4) -179.9(4) ? . . . .
C(12) C(1) C(5) C(6) -0.6(9) ? . . . .
N(1) C(2) C(3) C(4) 3.0(10) ? . . . .
C(2) C(3) C(4) C(5) -2.3(10) ? . . . .
C(3) C(4) C(5) C(1) -0.2(7) ? . . . .
C(3) C(4) C(5) C(6) -179.5(6) ? . . . .
C(1) C(5) C(6) N(3) -176.5(6) ? . . . .
C(1) C(5) C(6) C(7) 2.8(9) ? . . . .
C(4) C(5) C(6) N(3) 2.7(11) ? . . . .
C(4) C(5) C(6) C(7) -178.0(6) ? . . . .
N(3) C(6) C(7) N(4) 0.1(6) ? . . . .
N(3) C(6) C(7) C(8) 176.5(6) ? . . . .
C(5) C(6) C(7) N(4) -179.2(6) ? . . . .
C(5) C(6) C(7) C(8) -2.9(10) ? . . . .
N(4) C(7) C(8) C(9) -2.9(11) ? . . . .
N(4) C(7) C(8) C(12) 176.5(6) ? . . . .
C(6) C(7) C(8) C(9) -178.8(6) ? . . . .
C(6) C(7) C(8) C(12) 0.6(9) ? . . . .
C(7) C(8) C(9) C(10) 178.2(6) ? . . . .
C(7) C(8) C(12) N(2) -178.6(5) ? . . . .
C(7) C(8) C(12) C(1) 1.6(9) ? . . . .
C(9) C(8) C(12) N(2) 0.9(9) ? . . . .
C(9) C(8) C(12) C(1) -178.9(6) ? . . . .
C(12) C(8) C(9) C(10) -1.2(9) ? . . . .
C(8) C(9) C(10) C(11) -0.2(8) ? . . . .
C(9) C(10) C(11) N(2) 2.0(11) ? . . . .
N(5) C(13) C(17) C(16) 2.1(8) ? . . . .
N(5) C(13) C(17) C(18) -179.7(5) ? . . . .
N(5) C(13) C(24) N(6) -2.7(7) ? . . . .
N(5) C(13) C(24) C(20) 177.0(5) ? . . . .
C(17) C(13) C(24) N(6) 176.7(5) ? . . . .
C(17) C(13) C(24) C(20) -3.6(8) ? . . . .
C(24) C(13) C(17) C(16) -177.2(5) ? . . . .
C(24) C(13) C(17) C(18) 1.0(8) ? . . . .
N(5) C(14) C(15) C(16) 0.9(10) ? . . . .
C(14) C(15) C(16) C(17) -0.8(10) ? . . . .
C(15) C(16) C(17) C(13) -0.6(9) ? . . . .
C(15) C(16) C(17) C(18) -178.7(6) ? . . . .
C(13) C(17) C(18) N(7) 179.4(6) ? . . . .
C(13) C(17) C(18) C(19) 2.0(8) ? . . . .
C(16) C(17) C(18) N(7) -2.6(10) ? . . . .
C(16) C(17) C(18) C(19) -179.9(4) ? . . . .
N(7) C(18) C(19) N(8) 2.3(8) ? . . . .
N(7) C(18) C(19) C(20) 179.8(4) ? . . . .
C(17) C(18) C(19) N(8) 180.0(4) ? . . . .
C(17) C(18) C(19) C(20) -2.6(9) ? . . . .
N(8) C(19) C(20) C(21) -2.7(9) ? . . . .
N(8) C(19) C(20) C(24) 177.1(5) ? . . . .
C(18) C(19) C(20) C(21) -179.8(4) ? . . . .
C(18) C(19) C(20) C(24) 0.0(7) ? . . . .
C(19) C(20) C(21) C(22) 179.1(5) ? . . . .
C(19) C(20) C(24) N(6) -177.4(5) ? . . . .
C(19) C(20) C(24) C(13) 3.0(7) ? . . . .
C(21) C(20) C(24) N(6) 2.5(8) ? . . . .
C(21) C(20) C(24) C(13) -177.2(5) ? . . . .
C(24) C(20) C(21) C(22) -0.8(8) ? . . . .
C(20) C(21) C(22) C(23) -1.4(8) ? . . . .
C(21) C(22) C(23) N(6) 2.2(9) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) S(2) 3.592(7) ? . 1_455
Cl(1) N(1) 3.562(8) ? . .
Cl(1) N(9) 3.451(9) ? . .
Cl(1) C(2) 3.407(10) ? . .
Cl(1) C(3) 3.505(10) ? . .
Cl(1) C(25) 3.328(9) ? . .
Cl(2) S(1) 3.278(4) ? . 3_666
Cl(2) C(10) 3.501(9) ? . 1_455
Cl(2) C(11) 3.352(7) ? . 1_455
Cl(2) C(26) 3.527(8) ? . 4_455
S(1) Cl(2) 3.278(4) ? . 3_666
S(1) C(22) 3.510(6) ? . 3_766
S(2) Cl(1) 3.592(7) ? . 1_655
S(2) C(10) 3.476(7) ? . 4_554
S(2) C(11) 3.510(7) ? . 4_554
S(3) N(7) 3.572(6) ? . 4_455
S(3) C(18) 3.450(7) ? . 4_455
S(3) C(19) 3.528(6) ? . 4_455
S(3) C(23) 3.589(6) ? . 2_645
S(4) C(15) 3.479(7) ? . 4_454
N(1) Cl(1) 3.562(8) ? . .
N(2) N(7) 3.590(8) ? . 4_455
N(3) C(14) 3.591(8) ? . 2_655
N(3) C(15) 3.443(9) ? . 2_655
N(4) C(22) 3.433(8) ? . 3_766
N(6) C(21) 3.589(7) ? . 3_765
N(7) S(3) 3.572(6) ? . 4_554
N(7) N(2) 3.590(8) ? . 4_554
N(7) C(8) 3.459(9) ? . 4_554
N(7) C(9) 3.379(9) ? . 4_554
N(7) C(10) 3.378(9) ? . 4_554
N(7) C(11) 3.456(9) ? . 4_554
N(7) C(12) 3.558(8) ? . 4_554
N(7) C(25) 3.537(8) ? . 4_554
N(8) C(2) 3.517(9) ? . 3_765
N(8) C(3) 3.515(9) ? . 3_765
N(9) Cl(1) 3.451(9) ? . .
C(2) Cl(1) 3.407(10) ? . .
C(2) N(8) 3.517(9) ? . 3_765
C(3) Cl(1) 3.505(10) ? . .
C(3) N(8) 3.515(9) ? . 3_765
C(8) N(7) 3.459(9) ? . 4_455
C(9) N(7) 3.379(9) ? . 4_455
C(9) C(25) 3.594(8) ? . 4_555
C(10) Cl(2) 3.501(9) ? . 1_655
C(10) S(2) 3.476(7) ? . 4_455
C(10) N(7) 3.378(9) ? . 4_455
C(11) Cl(2) 3.352(7) ? . 1_655
C(11) S(2) 3.510(7) ? . 4_455
C(11) N(7) 3.456(9) ? . 4_455
C(12) N(7) 3.558(8) ? . 4_455
C(14) N(3) 3.591(8) ? . 2_645
C(15) S(4) 3.479(7) ? . 4_555
C(15) N(3) 3.443(9) ? . 2_645
C(18) S(3) 3.450(7) ? . 4_554
C(19) S(3) 3.528(6) ? . 4_554
C(20) C(23) 3.597(8) ? . 3_765
C(21) N(6) 3.589(7) ? . 3_765
C(21) C(23) 3.303(8) ? . 3_765
C(21) C(26) 3.364(9) ? . 3_765
C(22) S(1) 3.510(6) ? . 3_766
C(22) N(4) 3.433(8) ? . 3_766
C(22) C(22) 3.599(8) ? . 3_765
C(22) C(23) 3.574(8) ? . 3_765
C(23) S(3) 3.589(6) ? . 2_655
C(23) C(20) 3.597(8) ? . 3_765
C(23) C(21) 3.303(8) ? . 3_765
C(23) C(22) 3.574(8) ? . 3_765
C(25) Cl(1) 3.328(9) ? . .
C(25) N(7) 3.537(8) ? . 4_455
C(25) C(9) 3.594(8) ? . 4_454
C(26) Cl(2) 3.527(8) ? . 4_554
C(26) C(21) 3.364(9) ? . 3_765
Cl(2) H(5) 3.191 ? . 1_455
Cl(2) H(6) 2.918 ? . 1_455
S(2) H(1) 3.201 ? . 1_655
S(2) H(2) 3.375 ? . 3_765
S(2) H(5) 3.564 ? . 4_554
S(2) H(6) 3.586 ? . 4_554
S(3) H(4) 2.693 ? . 4_454
S(3) H(11) 3.222 ? . 2_645
S(3) H(12) 2.831 ? . 2_645
S(3) H(14) 3.505 ? . .
S(4) H(2) 3.214 ? . 3_665
S(4) H(3) 3.222 ? . 3_665
S(4) H(6) 2.816 ? . 4_454
S(4) H(10) 2.883 ? . 3_765
S(4) H(11) 3.507 ? . 3_765
S(4) H(13) 3.359 ? . 4_554
N(3) H(7) 3.060 ? . 2_655
N(3) H(8) 2.771 ? . 2_655
N(3) H(8) 3.376 ? . 4_455
N(3) H(9) 3.488 ? . 4_455
N(4) H(9) 3.461 ? . 4_455
N(4) H(11) 3.306 ? . 3_766
N(5) H(14) 3.291 ? . 4_554
N(6) H(10) 3.520 ? . 3_765
N(6) H(11) 3.573 ? . 3_765
N(7) H(13) 3.362 ? . 1_655
N(8) H(1) 3.431 ? . 1_655
N(8) H(1) 3.273 ? . 3_765
N(8) H(2) 3.105 ? . 1_655
N(8) H(2) 3.315 ? . 3_765
N(9) H(4) 3.515 ? . 4_454
N(9) H(5) 2.980 ? . 4_454
N(10) H(5) 2.923 ? . 4_454
N(10) H(10) 2.896 ? . 3_765
N(10) H(11) 3.522 ? . 3_765
N(10) H(14) 3.469 ? . 4_554
C(1) H(9) 3.409 ? . 4_455
C(4) H(7) 3.397 ? . 2_655
C(4) H(8) 3.492 ? . 2_655
C(5) H(9) 3.234 ? . 4_455
C(6) H(4) 3.579 ? . 3_766
C(6) H(9) 2.914 ? . 4_455
C(7) H(9) 2.897 ? . 4_455
C(8) H(9) 3.153 ? . 4_455
C(12) H(9) 3.355 ? . 4_455
C(13) H(14) 3.155 ? . 4_554
C(14) H(3) 3.149 ? . 2_645
C(14) H(14) 3.335 ? . 4_554
C(15) H(3) 3.092 ? . 2_645
C(15) H(14) 3.300 ? . 4_554
C(16) H(14) 3.220 ? . 4_554
C(17) H(13) 3.466 ? . 1_655
C(17) H(14) 3.151 ? . 4_554
C(18) H(13) 3.311 ? . 1_655
C(20) H(11) 3.555 ? . 3_765
C(20) H(12) 3.509 ? . 3_765
C(21) H(12) 3.406 ? . 3_765
C(23) H(10) 3.429 ? . 3_765
C(24) H(11) 3.397 ? . 3_765
C(25) H(4) 2.882 ? . 4_454
C(25) H(5) 3.185 ? . 4_454
C(26) H(5) 2.969 ? . 4_454
C(26) H(6) 3.190 ? . 4_454
C(26) H(10) 2.566 ? . 3_765
C(26) H(11) 3.248 ? . 3_765
C(26) H(14) 3.326 ? . 4_554
H(1) S(2) 3.201 ? . 1_455
H(1) N(8) 3.431 ? . 1_455
H(1) N(8) 3.273 ? . 3_765
H(1) H(2) 3.185 ? . 3_665
H(1) H(10) 3.094 ? . 3_765
H(2) S(2) 3.375 ? . 3_765
H(2) S(4) 3.214 ? . 3_665
H(2) N(8) 3.105 ? . 1_455
H(2) N(8) 3.315 ? . 3_765
H(2) H(1) 3.185 ? . 3_665
H(2) H(10) 3.440 ? . 1_455
H(3) S(4) 3.222 ? . 3_665
H(3) C(14) 3.149 ? . 2_655
H(3) C(15) 3.092 ? . 2_655
H(3) H(7) 2.705 ? . 2_655
H(3) H(8) 2.613 ? . 2_655
H(4) S(3) 2.693 ? . 4_555
H(4) N(9) 3.515 ? . 4_555
H(4) C(6) 3.579 ? . 3_766
H(4) C(25) 2.882 ? . 4_555
H(5) Cl(2) 3.191 ? . 1_655
H(5) S(2) 3.564 ? . 4_455
H(5) N(9) 2.980 ? . 4_555
H(5) N(10) 2.923 ? . 4_555
H(5) C(25) 3.185 ? . 4_555
H(5) C(26) 2.969 ? . 4_555
H(5) H(7) 3.146 ? . 4_555
H(6) Cl(2) 2.918 ? . 1_655
H(6) S(2) 3.586 ? . 4_455
H(6) S(4) 2.816 ? . 4_555
H(6) C(26) 3.190 ? . 4_555
H(7) N(3) 3.060 ? . 2_645
H(7) C(4) 3.397 ? . 2_645
H(7) H(3) 2.705 ? . 2_645
H(7) H(5) 3.146 ? . 4_454
H(8) N(3) 2.771 ? . 2_645
H(8) N(3) 3.376 ? . 4_554
H(8) C(4) 3.492 ? . 2_645
H(8) H(3) 2.613 ? . 2_645
H(9) N(3) 3.488 ? . 4_554
H(9) N(4) 3.461 ? . 4_554
H(9) C(1) 3.409 ? . 4_554
H(9) C(5) 3.234 ? . 4_554
H(9) C(6) 2.914 ? . 4_554
H(9) C(7) 2.897 ? . 4_554
H(9) C(8) 3.153 ? . 4_554
H(9) C(12) 3.355 ? . 4_554
H(10) S(4) 2.883 ? . 3_765
H(10) N(6) 3.520 ? . 3_765
H(10) N(10) 2.896 ? . 3_765
H(10) C(23) 3.429 ? . 3_765
H(10) C(26) 2.566 ? . 3_765
H(10) H(1) 3.094 ? . 3_765
H(10) H(2) 3.440 ? . 1_655
H(10) H(12) 3.400 ? . 3_765
H(11) S(3) 3.222 ? . 2_655
H(11) S(4) 3.507 ? . 3_765
H(11) N(4) 3.306 ? . 3_766
H(11) N(6) 3.573 ? . 3_765
H(11) N(10) 3.522 ? . 3_765
H(11) C(20) 3.555 ? . 3_765
H(11) C(24) 3.397 ? . 3_765
H(11) C(26) 3.248 ? . 3_765
H(11) H(13) 3.309 ? . 2_655
H(11) H(14) 3.126 ? . 2_655
H(12) S(3) 2.831 ? . 2_655
H(12) C(20) 3.509 ? . 3_765
H(12) C(21) 3.406 ? . 3_765
H(12) H(10) 3.400 ? . 3_765
H(13) S(4) 3.359 ? . 4_455
H(13) N(7) 3.362 ? . 1_455
H(13) C(17) 3.466 ? . 1_455
H(13) C(18) 3.311 ? . 1_455
H(13) H(11) 3.309 ? . 2_645
H(14) S(3) 3.505 ? . .
H(14) N(5) 3.291 ? . 4_455
H(14) N(10) 3.469 ? . 4_455
H(14) C(13) 3.155 ? . 4_455
H(14) C(14) 3.335 ? . 4_455
H(14) C(15) 3.300 ? . 4_455
H(14) C(16) 3.220 ? . 4_455
H(14) C(17) 3.151 ? . 4_455
H(14) C(26) 3.326 ? . 4_455
H(14) H(11) 3.126 ? . 2_645

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment '1HS.cif'

data___080704HT_orthoP
_database_code_depnum_ccdc_archive 'CCDC 726751'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C26 H12 Fe N10 S4 '
_chemical_formula_moiety         'C26 H12 Fe N10 S4 '
_chemical_formula_weight         648.53
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 1/2+X,1/2-Y,+Z
4 -X,-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   8.7864(13)
_cell_length_b                   35.234(5)
_cell_length_c                   8.7965(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2723.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3039
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.4
_cell_measurement_temperature    400.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312.00
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.874

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            19167
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_theta_max         27.43
_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.928
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5550
_reflns_number_gt                4895
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2059
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         5550
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1060P)²+1.1238P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.1110
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2484 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.28(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.93067(10) 0.12154(2) 0.84508(9) 0.0655(2) Uani 1.00 1 d . . .
S(1) S 0.5122(2) -0.05772(5) 0.5721(2) 0.0945(5) Uani 1.00 1 d . . .
S(2) S 1.0899(4) 0.29918(7) 0.3682(3) 0.1513(14) Uani 1.00 1 d . . .
S(3) S 0.7248(3) 0.09931(7) 1.3463(2) 0.1116(7) Uani 1.00 1 d . . .
S(4) S 1.4219(2) 0.15458(6) 1.0494(2) 0.0954(5) Uani 1.00 1 d . . .
N(1) N 0.9629(5) 0.06097(14) 0.8037(5) 0.0662(11) Uani 1.00 1 d . . .
N(2) N 0.7147(5) 0.10255(11) 0.7450(4) 0.0564(8) Uani 1.00 1 d . . .
N(3) N 0.6817(7) -0.05246(13) 0.6430(7) 0.0808(14) Uani 1.00 1 d . . .
N(4) N 0.4564(6) -0.01348(17) 0.5717(8) 0.0853(16) Uani 1.00 1 d . . .
N(5) N 0.8754(6) 0.18222(13) 0.8291(6) 0.0730(11) Uani 1.00 1 d . . .
N(6) N 1.0061(5) 0.13913(12) 0.6131(4) 0.0614(10) Uani 1.00 1 d . . .
N(7) N 0.9971(12) 0.29463(18) 0.5281(9) 0.118(2) Uani 1.00 1 d . . .
N(8) N 1.1197(12) 0.25450(18) 0.3271(8) 0.122(2) Uani 1.00 1 d . . .
N(9) N 0.8436(9) 0.11404(19) 1.0644(7) 0.0974(18) Uani 1.00 1 d . . .
N(10) N 1.1557(8) 0.1321(2) 0.9177(7) 0.0912(17) Uani 1.00 1 d . . .
C(1) C 0.8399(6) 0.04137(14) 0.7522(5) 0.0579(11) Uani 1.00 1 d . . .
C(2) C 1.0913(7) 0.04071(19) 0.8290(9) 0.0800(15) Uani 1.00 1 d . . .
C(3) C 1.0995(8) 0.0020(2) 0.8100(9) 0.089(2) Uani 1.00 1 d . . .
C(4) C 0.9765(8) -0.01805(18) 0.7597(8) 0.0787(16) Uani 1.00 1 d . . .
C(5) C 0.8400(7) 0.00199(14) 0.7288(6) 0.0646(12) Uani 1.00 1 d . . .
C(6) C 0.7021(7) -0.01542(14) 0.6711(6) 0.0686(13) Uani 1.00 1 d . . .
C(7) C 0.5721(8) 0.00699(17) 0.6320(7) 0.0695(14) Uani 1.00 1 d . . .
C(8) C 0.5713(6) 0.04793(15) 0.6567(6) 0.0627(11) Uani 1.00 1 d . . .
C(9) C 0.4485(8) 0.07180(19) 0.6249(9) 0.0819(17) Uani 1.00 1 d . . .
C(10) C 0.4601(8) 0.10968(19) 0.6505(9) 0.0846(18) Uani 1.00 1 d . . .
C(11) C 0.5934(7) 0.12435(15) 0.7135(7) 0.0676(13) Uani 1.00 1 d . . .
C(12) C 0.7037(6) 0.06471(13) 0.7170(5) 0.0560(10) Uani 1.00 1 d . . .
C(13) C 0.9319(7) 0.20079(16) 0.7078(6) 0.0657(12) Uani 1.00 1 d . . .
C(14) C 0.8109(11) 0.2029(2) 0.9401(9) 0.101(2) Uani 1.00 1 d . . .
C(15) C 0.7976(13) 0.2424(2) 0.9316(13) 0.133(4) Uani 1.00 1 d . . .
C(16) C 0.8528(12) 0.2612(2) 0.8045(10) 0.106(2) Uani 1.00 1 d . . .
C(17) C 0.9204(9) 0.24031(17) 0.6902(8) 0.0840(19) Uani 1.00 1 d . . .
C(18) C 0.9865(10) 0.25738(18) 0.5555(9) 0.0900(19) Uani 1.00 1 d . . .
C(19) C 1.0617(10) 0.23486(19) 0.4435(8) 0.090(2) Uani 1.00 1 d . . .
C(20) C 1.0647(8) 0.19337(16) 0.4563(7) 0.0725(14) Uani 1.00 1 d . . .
C(21) C 1.1326(10) 0.16880(19) 0.3491(8) 0.0916(19) Uani 1.00 1 d . . .
C(22) C 1.1349(9) 0.13113(19) 0.3755(7) 0.0828(18) Uani 1.00 1 d . . .
C(23) C 1.0691(8) 0.11697(17) 0.5068(7) 0.0738(16) Uani 1.00 1 d . . .
C(24) C 1.0028(7) 0.17712(14) 0.5883(5) 0.0609(11) Uani 1.00 1 d . . .
C(25) C 0.7983(8) 0.10854(19) 1.1809(7) 0.0732(14) Uani 1.00 1 d . . .
C(26) C 1.2583(10) 0.14136(16) 0.9679(6) 0.0767(18) Uani 1.00 1 d . . .
H(1) H 1.1780 0.0536 0.8609 0.096 Uiso 1.00 1 c R . .
H(2) H 1.1899 -0.0106 0.8317 0.107 Uiso 1.00 1 c R . .
H(3) H 0.9821 -0.0442 0.7460 0.094 Uiso 1.00 1 c R . .
H(4) H 0.3587 0.0617 0.5860 0.098 Uiso 1.00 1 c R . .
H(5) H 0.3797 0.1258 0.6263 0.101 Uiso 1.00 1 c R . .
H(6) H 0.5984 0.1502 0.7345 0.081 Uiso 1.00 1 c R . .
H(7) H 0.7737 0.1905 1.0257 0.121 Uiso 1.00 1 c R . .
H(8) H 0.7523 0.2559 1.0103 0.160 Uiso 1.00 1 c R . .
H(9) H 0.8445 0.2875 0.7965 0.127 Uiso 1.00 1 c R . .
H(10) H 1.1755 0.1786 0.2608 0.110 Uiso 1.00 1 c R . .
H(11) H 1.1804 0.1148 0.3060 0.099 Uiso 1.00 1 c R . .
H(12) H 1.0687 0.0908 0.5218 0.089 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe(1) N(1) 2.183(4) yes . .
Fe(1) N(2) 2.196(4) yes . .
Fe(1) N(5) 2.197(4) yes . .
Fe(1) N(6) 2.233(4) yes . .
Fe(1) N(9) 2.092(6) yes . .
Fe(1) N(10) 2.112(7) yes . .
S(1) N(3) 1.625(6) yes . .
S(1) N(4) 1.634(6) yes . .
S(2) N(7) 1.634(9) yes . .
S(2) N(8) 1.636(7) yes . .
S(3) C(25) 1.625(6) yes . .
S(4) C(26) 1.672(8) yes . .
N(1) C(1) 1.361(7) yes . .
N(1) C(2) 1.353(8) yes . .
N(2) C(11) 1.343(7) yes . .
N(2) C(12) 1.359(6) yes . .
N(3) C(6) 1.340(6) yes . .
N(4) C(7) 1.354(9) yes . .
N(5) C(13) 1.347(7) yes . .
N(5) C(14) 1.343(9) yes . .
N(6) C(23) 1.338(7) yes . .
N(6) C(24) 1.356(6) yes . .
N(7) C(18) 1.338(9) yes . .
N(8) C(19) 1.337(11) yes . .
N(9) C(25) 1.117(9) yes . .
N(10) C(26) 1.055(11) yes . .
C(1) C(5) 1.403(6) yes . .
C(1) C(12) 1.485(7) yes . .
C(2) C(3) 1.376(10) yes . .
C(3) C(4) 1.365(10) yes . .
C(4) C(5) 1.418(9) yes . .
C(5) C(6) 1.449(8) yes . .
C(6) C(7) 1.431(9) yes . .
C(7) C(8) 1.459(8) yes . .
C(8) C(9) 1.396(9) yes . .
C(8) C(12) 1.408(7) yes . .
C(9) C(10) 1.357(9) yes . .
C(10) C(11) 1.395(9) yes . .
C(13) C(17) 1.405(8) yes . .
C(13) C(24) 1.479(7) yes . .
C(14) C(15) 1.399(12) yes . .
C(15) C(16) 1.388(14) yes . .
C(16) C(17) 1.381(11) yes . .
C(17) C(18) 1.450(10) yes . .
C(18) C(19) 1.427(11) yes . .
C(19) C(20) 1.466(8) yes . .
C(20) C(21) 1.412(9) yes . .
C(20) C(24) 1.405(8) yes . .
C(21) C(22) 1.348(9) yes . .
C(22) C(23) 1.385(9) yes . .
C(2) H(1) 0.930 no . .
C(3) H(2) 0.930 no . .
C(4) H(3) 0.930 no . .
C(9) H(4) 0.930 no . .
C(10) H(5) 0.930 no . .
C(11) H(6) 0.930 no . .
C(14) H(7) 0.930 no . .
C(15) H(8) 0.930 no . .
C(16) H(9) 0.930 no . .
C(21) H(10) 0.930 no . .
C(22) H(11) 0.930 no . .
C(23) H(12) 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N(1) Fe(1) N(2) 75.38(17) yes . . .
N(1) Fe(1) N(5) 165.73(19) yes . . .
N(1) Fe(1) N(6) 94.60(16) yes . . .
N(1) Fe(1) N(9) 94.5(2) yes . . .
N(1) Fe(1) N(10) 95.8(2) yes . . .
N(2) Fe(1) N(5) 94.57(17) yes . . .
N(2) Fe(1) N(6) 88.55(16) yes . . .
N(2) Fe(1) N(9) 90.9(2) yes . . .
N(2) Fe(1) N(10) 169.9(2) yes . . .
N(5) Fe(1) N(6) 74.75(17) yes . . .
N(5) Fe(1) N(9) 95.8(2) yes . . .
N(5) Fe(1) N(10) 93.1(2) yes . . .
N(6) Fe(1) N(9) 170.5(2) yes . . .
N(6) Fe(1) N(10) 87.1(2) yes . . .
N(9) Fe(1) N(10) 94.9(2) yes . . .
N(3) S(1) N(4) 99.6(2) yes . . .
N(7) S(2) N(8) 100.1(4) yes . . .
Fe(1) N(1) C(1) 116.6(3) yes . . .
Fe(1) N(1) C(2) 126.6(4) yes . . .
C(1) N(1) C(2) 116.7(5) yes . . .
Fe(1) N(2) C(11) 126.5(3) yes . . .
Fe(1) N(2) C(12) 115.7(3) yes . . .
C(11) N(2) C(12) 117.9(4) yes . . .
S(1) N(3) C(6) 107.7(4) yes . . .
S(1) N(4) C(7) 106.4(4) yes . . .
Fe(1) N(5) C(13) 116.2(3) yes . . .
Fe(1) N(5) C(14) 125.0(4) yes . . .
C(13) N(5) C(14) 117.9(5) yes . . .
Fe(1) N(6) C(23) 126.8(3) yes . . .
Fe(1) N(6) C(24) 114.5(3) yes . . .
C(23) N(6) C(24) 118.2(4) yes . . .
S(2) N(7) C(18) 106.6(6) yes . . .
S(2) N(8) C(19) 105.5(6) yes . . .
Fe(1) N(9) C(25) 177.2(6) yes . . .
Fe(1) N(10) C(26) 168.9(6) yes . . .
N(1) C(1) C(5) 123.4(5) yes . . .
N(1) C(1) C(12) 115.4(4) yes . . .
C(5) C(1) C(12) 121.2(4) yes . . .
N(1) C(2) C(3) 123.2(6) yes . . .
C(2) C(3) C(4) 120.7(6) yes . . .
C(3) C(4) C(5) 118.3(5) yes . . .
C(1) C(5) C(4) 117.7(5) yes . . .
C(1) C(5) C(6) 118.0(5) yes . . .
C(4) C(5) C(6) 124.3(4) yes . . .
N(3) C(6) C(5) 126.1(5) yes . . .
N(3) C(6) C(7) 112.7(5) yes . . .
C(5) C(6) C(7) 121.2(4) yes . . .
N(4) C(7) C(6) 113.5(5) yes . . .
N(4) C(7) C(8) 125.6(5) yes . . .
C(6) C(7) C(8) 120.9(5) yes . . .
C(7) C(8) C(9) 124.7(5) yes . . .
C(7) C(8) C(12) 117.9(5) yes . . .
C(9) C(8) C(12) 117.4(5) yes . . .
C(8) C(9) C(10) 120.1(6) yes . . .
C(9) C(10) C(11) 119.6(6) yes . . .
N(2) C(11) C(10) 122.4(5) yes . . .
N(2) C(12) C(1) 116.6(4) yes . . .
N(2) C(12) C(8) 122.6(4) yes . . .
C(1) C(12) C(8) 120.8(4) yes . . .
N(5) C(13) C(17) 122.8(5) yes . . .
N(5) C(13) C(24) 116.4(4) yes . . .
C(17) C(13) C(24) 120.7(5) yes . . .
N(5) C(14) C(15) 122.4(7) yes . . .
C(14) C(15) C(16) 119.4(9) yes . . .
C(15) C(16) C(17) 118.7(7) yes . . .
C(13) C(17) C(16) 118.7(6) yes . . .
C(13) C(17) C(18) 118.2(6) yes . . .
C(16) C(17) C(18) 123.1(6) yes . . .
N(7) C(18) C(17) 125.6(7) yes . . .
N(7) C(18) C(19) 112.9(7) yes . . .
C(17) C(18) C(19) 121.3(5) yes . . .
N(8) C(19) C(18) 114.7(6) yes . . .
N(8) C(19) C(20) 124.6(6) yes . . .
C(18) C(19) C(20) 120.7(6) yes . . .
C(19) C(20) C(21) 124.6(6) yes . . .
C(19) C(20) C(24) 117.6(5) yes . . .
C(21) C(20) C(24) 117.8(5) yes . . .
C(20) C(21) C(22) 119.7(6) yes . . .
C(21) C(22) C(23) 119.5(6) yes . . .
N(6) C(23) C(22) 123.1(5) yes . . .
N(6) C(24) C(13) 116.8(4) yes . . .
N(6) C(24) C(20) 121.8(4) yes . . .
C(13) C(24) C(20) 121.4(4) yes . . .
S(3) C(25) N(9) 177.0(7) yes . . .
S(4) C(26) N(10) 178.2(6) yes . . .
N(1) C(2) H(1) 118.4 no . . .
C(3) C(2) H(1) 118.4 no . . .
C(2) C(3) H(2) 119.6 no . . .
C(4) C(3) H(2) 119.7 no . . .
C(3) C(4) H(3) 120.8 no . . .
C(5) C(4) H(3) 120.8 no . . .
C(8) C(9) H(4) 120.0 no . . .
C(10) C(9) H(4) 120.0 no . . .
C(9) C(10) H(5) 120.2 no . . .
C(11) C(10) H(5) 120.2 no . . .
N(2) C(11) H(6) 118.8 no . . .
C(10) C(11) H(6) 118.8 no . . .
N(5) C(14) H(7) 118.8 no . . .
C(15) C(14) H(7) 118.8 no . . .
C(14) C(15) H(8) 120.3 no . . .
C(16) C(15) H(8) 120.3 no . . .
C(15) C(16) H(9) 120.6 no . . .
C(17) C(16) H(9) 120.6 no . . .
C(20) C(21) H(10) 120.2 no . . .
C(22) C(21) H(10) 120.2 no . . .
C(21) C(22) H(11) 120.3 no . . .
C(23) C(22) H(11) 120.3 no . . .
N(6) C(23) H(12) 118.5 no . . .
C(22) C(23) H(12) 118.5 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N(1) Fe(1) N(2) C(11) -178.3(4) ? . . . .
N(1) Fe(1) N(2) C(12) 3.7(3) ? . . . .
N(2) Fe(1) N(1) C(1) -5.1(3) ? . . . .
N(2) Fe(1) N(1) C(2) 177.4(5) ? . . . .
N(1) Fe(1) N(5) C(13) -52.8(10) ? . . . .
N(1) Fe(1) N(5) C(14) 137.7(8) ? . . . .
N(5) Fe(1) N(1) C(1) -51.3(9) ? . . . .
N(5) Fe(1) N(1) C(2) 131.2(8) ? . . . .
N(1) Fe(1) N(6) C(23) -8.7(5) ? . . . .
N(1) Fe(1) N(6) C(24) 179.7(4) ? . . . .
N(6) Fe(1) N(1) C(1) -92.4(3) ? . . . .
N(6) Fe(1) N(1) C(2) 90.1(5) ? . . . .
N(1) Fe(1) N(9) C(25) 4(9) ? . . . .
N(9) Fe(1) N(1) C(1) 84.7(4) ? . . . .
N(9) Fe(1) N(1) C(2) -92.8(5) ? . . . .
N(1) Fe(1) N(10) C(26) -147(3) ? . . . .
N(10) Fe(1) N(1) C(1) -179.9(2) ? . . . .
N(10) Fe(1) N(1) C(2) 2.6(5) ? . . . .
N(2) Fe(1) N(5) C(13) -97.3(4) ? . . . .
N(2) Fe(1) N(5) C(14) 93.2(6) ? . . . .
N(5) Fe(1) N(2) C(11) -8.5(4) ? . . . .
N(5) Fe(1) N(2) C(12) 173.4(3) ? . . . .
N(2) Fe(1) N(6) C(23) -83.9(5) ? . . . .
N(2) Fe(1) N(6) C(24) 104.5(4) ? . . . .
N(6) Fe(1) N(2) C(11) -83.1(4) ? . . . .
N(6) Fe(1) N(2) C(12) 98.8(3) ? . . . .
N(2) Fe(1) N(9) C(25) 79(14) ? . . . .
N(9) Fe(1) N(2) C(11) 87.4(4) ? . . . .
N(9) Fe(1) N(2) C(12) -90.7(3) ? . . . .
N(2) Fe(1) N(10) C(26) -176(2) ? . . . .
N(10) Fe(1) N(2) C(11) -147.7(12) ? . . . .
N(10) Fe(1) N(2) C(12) 34.2(14) ? . . . .
N(5) Fe(1) N(6) C(23) -179.0(5) ? . . . .
N(5) Fe(1) N(6) C(24) 9.4(4) ? . . . .
N(6) Fe(1) N(5) C(13) -10.1(4) ? . . . .
N(6) Fe(1) N(5) C(14) -179.5(6) ? . . . .
N(5) Fe(1) N(9) C(25) 174(14) ? . . . .
N(9) Fe(1) N(5) C(13) 171.3(4) ? . . . .
N(9) Fe(1) N(5) C(14) 1.9(6) ? . . . .
N(5) Fe(1) N(10) C(26) 44(3) ? . . . .
N(10) Fe(1) N(5) C(13) 76.1(4) ? . . . .
N(10) Fe(1) N(5) C(14) -93.4(6) ? . . . .
N(6) Fe(1) N(9) C(25) 166(13) ? . . . .
N(9) Fe(1) N(6) C(23) -170.6(14) ? . . . .
N(9) Fe(1) N(6) C(24) 17.8(16) ? . . . .
N(6) Fe(1) N(10) C(26) 119(3) ? . . . .
N(10) Fe(1) N(6) C(23) 87.0(5) ? . . . .
N(10) Fe(1) N(6) C(24) -84.7(4) ? . . . .
N(9) Fe(1) N(10) C(26) -52(3) ? . . . .
N(10) Fe(1) N(9) C(25) -92(14) ? . . . .
N(3) S(1) N(4) C(7) -1.3(5) ? . . . .
N(4) S(1) N(3) C(6) 0.5(5) ? . . . .
N(7) S(2) N(8) C(19) -2.5(8) ? . . . .
N(8) S(2) N(7) C(18) 0.2(5) ? . . . .
Fe(1) N(1) C(1) C(5) -176.2(3) ? . . . .
Fe(1) N(1) C(1) C(12) 5.6(5) ? . . . .
Fe(1) N(1) C(2) C(3) 175.3(5) ? . . . .
C(1) N(1) C(2) C(3) -2.2(10) ? . . . .
C(2) N(1) C(1) C(5) 1.6(8) ? . . . .
C(2) N(1) C(1) C(12) -176.6(5) ? . . . .
Fe(1) N(2) C(11) C(10) -179.6(5) ? . . . .
Fe(1) N(2) C(12) C(1) -2.1(5) ? . . . .
Fe(1) N(2) C(12) C(8) 178.3(3) ? . . . .
C(11) N(2) C(12) C(1) 179.7(4) ? . . . .
C(11) N(2) C(12) C(8) 0.1(5) ? . . . .
C(12) N(2) C(11) C(10) -1.6(8) ? . . . .
S(1) N(3) C(6) C(5) -177.2(5) ? . . . .
S(1) N(3) C(6) C(7) 0.4(6) ? . . . .
S(1) N(4) C(7) C(6) 1.6(7) ? . . . .
S(1) N(4) C(7) C(8) -178.7(5) ? . . . .
Fe(1) N(5) C(13) C(17) -172.9(5) ? . . . .
Fe(1) N(5) C(13) C(24) 9.5(7) ? . . . .
Fe(1) N(5) C(14) C(15) 170.9(7) ? . . . .
C(13) N(5) C(14) C(15) 1.6(12) ? . . . .
C(14) N(5) C(13) C(17) -2.7(10) ? . . . .
C(14) N(5) C(13) C(24) 179.7(6) ? . . . .
Fe(1) N(6) C(23) C(22) -169.3(5) ? . . . .
Fe(1) N(6) C(24) C(13) -7.8(6) ? . . . .
Fe(1) N(6) C(24) C(20) 171.6(4) ? . . . .
C(23) N(6) C(24) C(13) 179.8(4) ? . . . .
C(23) N(6) C(24) C(20) -0.8(9) ? . . . .
C(24) N(6) C(23) C(22) 2.1(10) ? . . . .
S(2) N(7) C(18) C(17) 176.2(7) ? . . . .
S(2) N(7) C(18) C(19) 2.1(10) ? . . . .
S(2) N(8) C(19) C(18) 4.1(10) ? . . . .
S(2) N(8) C(19) C(20) -179.2(7) ? . . . .
Fe(1) N(9) C(25) S(3) -66(23) ? . . . .
Fe(1) N(10) C(26) S(4) 120(22) ? . . . .
N(1) C(1) C(5) C(4) -0.5(8) ? . . . .
N(1) C(1) C(5) C(6) -179.0(5) ? . . . .
N(1) C(1) C(12) N(2) -2.3(6) ? . . . .
N(1) C(1) C(12) C(8) 177.3(4) ? . . . .
C(5) C(1) C(12) N(2) 179.4(4) ? . . . .
C(5) C(1) C(12) C(8) -0.9(7) ? . . . .
C(12) C(1) C(5) C(4) 177.6(5) ? . . . .
C(12) C(1) C(5) C(6) -0.9(7) ? . . . .
N(1) C(2) C(3) C(4) 1.7(12) ? . . . .
C(2) C(3) C(4) C(5) -0.5(10) ? . . . .
C(3) C(4) C(5) C(1) -0.1(8) ? . . . .
C(3) C(4) C(5) C(6) 178.3(6) ? . . . .
C(1) C(5) C(6) N(3) -179.6(5) ? . . . .
C(1) C(5) C(6) C(7) 3.1(8) ? . . . .
C(4) C(5) C(6) N(3) 2.0(10) ? . . . .
C(4) C(5) C(6) C(7) -175.4(6) ? . . . .
N(3) C(6) C(7) N(4) -1.4(8) ? . . . .
N(3) C(6) C(7) C(8) 178.9(5) ? . . . .
C(5) C(6) C(7) N(4) 176.3(5) ? . . . .
C(5) C(6) C(7) C(8) -3.4(9) ? . . . .
N(4) C(7) C(8) C(9) 1.7(10) ? . . . .
N(4) C(7) C(8) C(12) -178.2(6) ? . . . .
C(6) C(7) C(8) C(9) -178.6(6) ? . . . .
C(6) C(7) C(8) C(12) 1.4(8) ? . . . .
C(7) C(8) C(9) C(10) -179.2(6) ? . . . .
C(7) C(8) C(12) N(2) -179.7(4) ? . . . .
C(7) C(8) C(12) C(1) 0.7(7) ? . . . .
C(9) C(8) C(12) N(2) 0.4(7) ? . . . .
C(9) C(8) C(12) C(1) -179.3(5) ? . . . .
C(12) C(8) C(9) C(10) 0.7(10) ? . . . .
C(8) C(9) C(10) C(11) -2.1(11) ? . . . .
C(9) C(10) C(11) N(2) 2.7(11) ? . . . .
N(5) C(13) C(17) C(16) 2.3(11) ? . . . .
N(5) C(13) C(17) C(18) 179.5(6) ? . . . .
N(5) C(13) C(24) N(6) -1.0(8) ? . . . .
N(5) C(13) C(24) C(20) 179.6(5) ? . . . .
C(17) C(13) C(24) N(6) -178.6(6) ? . . . .
C(17) C(13) C(24) C(20) 2.0(9) ? . . . .
C(24) C(13) C(17) C(16) 179.7(5) ? . . . .
C(24) C(13) C(17) C(18) -3.0(10) ? . . . .
N(5) C(14) C(15) C(16) -0.1(14) ? . . . .
C(14) C(15) C(16) C(17) -0.4(13) ? . . . .
C(15) C(16) C(17) C(13) -0.6(13) ? . . . .
C(15) C(16) C(17) C(18) -177.7(9) ? . . . .
C(13) C(17) C(18) N(7) -173.8(8) ? . . . .
C(13) C(17) C(18) C(19) -0.2(9) ? . . . .
C(16) C(17) C(18) N(7) 3.3(14) ? . . . .
C(16) C(17) C(18) C(19) 177.0(8) ? . . . .
N(7) C(18) C(19) N(8) -4.3(12) ? . . . .
N(7) C(18) C(19) C(20) 178.8(8) ? . . . .
C(17) C(18) C(19) N(8) -178.7(8) ? . . . .
C(17) C(18) C(19) C(20) 4.4(13) ? . . . .
N(8) C(19) C(20) C(21) 1.7(13) ? . . . .
N(8) C(19) C(20) C(24) 178.1(8) ? . . . .
C(18) C(19) C(20) C(21) 178.2(8) ? . . . .
C(18) C(19) C(20) C(24) -5.3(11) ? . . . .
C(19) C(20) C(21) C(22) 177.0(7) ? . . . .
C(19) C(20) C(24) N(6) -177.2(6) ? . . . .
C(19) C(20) C(24) C(13) 2.2(9) ? . . . .
C(21) C(20) C(24) N(6) -0.5(8) ? . . . .
C(21) C(20) C(24) C(13) 178.9(6) ? . . . .
C(24) C(20) C(21) C(22) 0.5(10) ? . . . .
C(20) C(21) C(22) C(23) 0.7(11) ? . . . .
C(21) C(22) C(23) N(6) -2.1(11) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S(1) S(3) 3.507(3) ? . 4_654
S(1) S(4) 3.467(2) ? . 4_754
S(1) C(25) 3.400(7) ? . 4_654
S(2) S(4) 3.564(3) ? . 3_454
S(3) S(1) 3.507(3) ? . 4_655
S(3) N(2) 3.510(4) ? . 1_556
S(3) C(8) 3.543(6) ? . 1_556
S(3) C(9) 3.583(8) ? . 1_556
S(3) C(10) 3.564(8) ? . 1_556
S(3) C(11) 3.542(6) ? . 1_556
S(3) C(12) 3.486(5) ? . 1_556
S(3) C(23) 3.396(7) ? . 1_556
S(4) S(1) 3.467(2) ? . 4_755
S(4) S(2) 3.564(3) ? . 3_556
S(4) C(11) 3.483(6) ? . 1_655
N(2) S(3) 3.510(4) ? . 1_554
N(3) C(2) 3.432(9) ? . 4_754
N(3) C(26) 3.530(7) ? . 4_754
N(7) C(10) 3.554(9) ? . 3_555
N(7) C(11) 3.395(9) ? . 3_555
C(2) N(3) 3.432(9) ? . 4_755
C(8) S(3) 3.543(6) ? . 1_554
C(9) S(3) 3.583(8) ? . 1_554
C(10) S(3) 3.564(8) ? . 1_554
C(10) N(7) 3.554(9) ? . 3_455
C(10) C(26) 3.490(10) ? . 1_455
C(11) S(3) 3.542(6) ? . 1_554
C(11) S(4) 3.483(6) ? . 1_455
C(11) N(7) 3.395(9) ? . 3_455
C(12) S(3) 3.486(5) ? . 1_554
C(22) C(25) 3.509(10) ? . 1_554
C(23) S(3) 3.396(7) ? . 1_554
C(25) S(1) 3.400(7) ? . 4_655
C(25) C(22) 3.509(10) ? . 1_556
C(26) N(3) 3.530(7) ? . 4_755
C(26) C(10) 3.490(10) ? . 1_655
S(1) H(1) 3.299 ? . 4_754
S(2) H(7) 3.438 ? . 3_554
S(3) H(2) 3.216 ? . 4_755
S(3) H(3) 3.344 ? . 4_755
S(3) H(12) 3.407 ? . 1_556
S(4) H(6) 3.178 ? . 1_655
S(4) H(7) 3.346 ? . 1_655
S(4) H(8) 3.506 ? . 3_555
S(4) H(9) 3.095 ? . 3_555
S(4) H(10) 2.976 ? . 1_556
S(4) H(11) 3.401 ? . 1_556
N(3) H(1) 2.771 ? . 4_754
N(3) H(11) 2.889 ? . 4_755
N(4) H(2) 3.275 ? . 1_455
N(6) H(5) 3.318 ? . 1_655
N(7) H(5) 3.111 ? . 3_555
N(7) H(6) 2.805 ? . 3_555
N(8) H(7) 3.553 ? . 3_554
N(8) H(8) 3.042 ? . 3_554
N(9) H(3) 3.310 ? . 4_755
N(10) H(5) 3.240 ? . 1_655
N(10) H(9) 3.451 ? . 3_555
N(10) H(10) 3.437 ? . 1_556
N(10) H(11) 3.477 ? . 1_556
C(2) H(4) 3.262 ? . 1_655
C(4) H(12) 3.472 ? . 4_755
C(5) H(2) 3.516 ? . 4_754
C(6) H(1) 3.220 ? . 4_754
C(6) H(2) 3.265 ? . 4_754
C(7) H(2) 3.372 ? . 4_754
C(9) H(1) 3.220 ? . 1_455
C(9) H(12) 3.522 ? . 1_455
C(21) H(5) 3.600 ? . 1_655
C(22) H(3) 3.426 ? . 4_754
C(22) H(5) 3.087 ? . 1_655
C(23) H(3) 3.470 ? . 4_754
C(23) H(4) 3.278 ? . 1_655
C(23) H(5) 2.940 ? . 1_655
C(25) H(3) 3.032 ? . 4_755
C(25) H(11) 3.540 ? . 1_556
C(26) H(5) 3.236 ? . 1_655
C(26) H(9) 3.022 ? . 3_555
C(26) H(10) 2.981 ? . 1_556
C(26) H(11) 3.193 ? . 1_556
H(1) S(1) 3.299 ? . 4_755
H(1) N(3) 2.771 ? . 4_755
H(1) C(6) 3.220 ? . 4_755
H(1) C(9) 3.220 ? . 1_655
H(1) H(4) 2.907 ? . 1_655
H(2) S(3) 3.216 ? . 4_754
H(2) N(4) 3.275 ? . 1_655
H(2) C(5) 3.516 ? . 4_755
H(2) C(6) 3.265 ? . 4_755
H(2) C(7) 3.372 ? . 4_755
H(3) S(3) 3.344 ? . 4_754
H(3) N(9) 3.310 ? . 4_754
H(3) C(22) 3.426 ? . 4_755
H(3) C(23) 3.470 ? . 4_755
H(3) C(25) 3.032 ? . 4_754
H(3) H(11) 2.916 ? . 4_755
H(3) H(12) 2.965 ? . 4_755
H(4) C(2) 3.262 ? . 1_455
H(4) C(23) 3.278 ? . 1_455
H(4) H(1) 2.907 ? . 1_455
H(4) H(11) 3.466 ? . 1_455
H(4) H(12) 2.804 ? . 1_455
H(5) N(6) 3.318 ? . 1_455
H(5) N(7) 3.111 ? . 3_455
H(5) N(10) 3.240 ? . 1_455
H(5) C(21) 3.600 ? . 1_455
H(5) C(22) 3.087 ? . 1_455
H(5) C(23) 2.940 ? . 1_455
H(5) C(26) 3.236 ? . 1_455
H(5) H(9) 3.418 ? . 3_455
H(5) H(11) 3.340 ? . 1_455
H(5) H(12) 3.134 ? . 1_455
H(6) S(4) 3.178 ? . 1_455
H(6) N(7) 2.805 ? . 3_455
H(6) H(9) 3.178 ? . 3_455
H(7) S(2) 3.438 ? . 3_456
H(7) S(4) 3.346 ? . 1_455
H(7) N(8) 3.553 ? . 3_456
H(8) S(4) 3.506 ? . 3_455
H(8) N(8) 3.042 ? . 3_456
H(8) H(10) 3.262 ? . 3_456
H(9) S(4) 3.095 ? . 3_455
H(9) N(10) 3.451 ? . 3_455
H(9) C(26) 3.022 ? . 3_455
H(9) H(5) 3.418 ? . 3_555
H(9) H(6) 3.178 ? . 3_555
H(10) S(4) 2.976 ? . 1_554
H(10) N(10) 3.437 ? . 1_554
H(10) C(26) 2.981 ? . 1_554
H(10) H(8) 3.262 ? . 3_554
H(11) S(4) 3.401 ? . 1_554
H(11) N(3) 2.889 ? . 4_754
H(11) N(10) 3.477 ? . 1_554
H(11) C(25) 3.540 ? . 1_554
H(11) C(26) 3.193 ? . 1_554
H(11) H(3) 2.916 ? . 4_754
H(11) H(4) 3.466 ? . 1_655
H(11) H(5) 3.340 ? . 1_655
H(12) S(3) 3.407 ? . 1_554
H(12) C(4) 3.472 ? . 4_754
H(12) C(9) 3.522 ? . 1_655
H(12) H(3) 2.965 ? . 4_754
H(12) H(4) 2.804 ? . 1_655
H(12) H(5) 3.134 ? . 1_655

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment '1LS.cif'

data___080704orthoP
_database_code_depnum_ccdc_archive 'CCDC 726752'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C26 H12 Fe N10 S4 '
_chemical_formula_moiety         'C26 H12 Fe N10 S4 '
_chemical_formula_weight         648.53
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 1/2+X,1/2-Y,+Z
4 -X,-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   8.5451(5)
_cell_length_b                   34.392(2)
_cell_length_c                   8.5882(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2523.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4428
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312.00
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.865

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            21268
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_theta_max         27.47
_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5395
_reflns_number_gt                5292
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1216
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         5395
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0682P)²+2.8905P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0010
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2458 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.201(19)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.92343(6) 0.119461(13) 0.27902(6) 0.02236(13) Uani 1.00 1 d . . .
S(1) S 0.50921(13) -0.05816(3) 0.01455(14) 0.0345(2) Uani 1.00 1 d . . .
S(2) S 1.0740(2) 0.29800(3) -0.17797(16) 0.0613(4) Uani 1.00 1 d . . .
S(3) S 0.72461(14) 0.09939(3) 0.78722(13) 0.0397(2) Uani 1.00 1 d . . .
S(4) S 1.41454(12) 0.15398(3) 0.49357(12) 0.0325(2) Uani 1.00 1 d . . .
N(1) N 0.9653(3) 0.06366(9) 0.2522(3) 0.0246(6) Uani 1.00 1 d . . .
N(2) N 0.7181(3) 0.10473(9) 0.1933(3) 0.0239(6) Uani 1.00 1 d . . .
N(3) N 0.6842(4) -0.05304(9) 0.0893(4) 0.0308(7) Uani 1.00 1 d . . .
N(4) N 0.4527(4) -0.01311(10) 0.0134(4) 0.0333(7) Uani 1.00 1 d . . .
N(5) N 0.8753(3) 0.17565(8) 0.2895(4) 0.0263(6) Uani 1.00 1 d . . .
N(6) N 1.0026(3) 0.13404(8) 0.0706(3) 0.0240(6) Uani 1.00 1 d . . .
N(7) N 0.9821(5) 0.29221(10) -0.0124(5) 0.0473(10) Uani 1.00 1 d . . .
N(8) N 1.1123(5) 0.25279(10) -0.2195(5) 0.0484(9) Uani 1.00 1 d . . .
N(9) N 0.8454(4) 0.10979(9) 0.4876(3) 0.0298(6) Uani 1.00 1 d . . .
N(10) N 1.1312(4) 0.13068(9) 0.3608(3) 0.0290(6) Uani 1.00 1 d . . .
C(1) C 0.8394(4) 0.04280(10) 0.1991(4) 0.0237(7) Uani 1.00 1 d . . .
C(2) C 1.0970(4) 0.04382(10) 0.2813(5) 0.0287(7) Uani 1.00 1 d . . .
C(3) C 1.1117(4) 0.00327(11) 0.2581(5) 0.0329(8) Uani 1.00 1 d . . .
C(4) C 0.9830(5) -0.01746(11) 0.2073(4) 0.0306(8) Uani 1.00 1 d . . .
C(5) C 0.8437(4) 0.00239(10) 0.1781(4) 0.0255(7) Uani 1.00 1 d . . .
C(6) C 0.7016(4) -0.01529(10) 0.1192(4) 0.0285(8) Uani 1.00 1 d . . .
C(7) C 0.5691(5) 0.00753(10) 0.0770(4) 0.0280(8) Uani 1.00 1 d . . .
C(8) C 0.5675(4) 0.04927(10) 0.1021(4) 0.0252(7) Uani 1.00 1 d . . .
C(9) C 0.4416(4) 0.07395(11) 0.0676(4) 0.0290(7) Uani 1.00 1 d . . .
C(10) C 0.4572(5) 0.11289(11) 0.0973(4) 0.0308(8) Uani 1.00 1 d . . .
C(11) C 0.5961(4) 0.12728(11) 0.1610(4) 0.0259(7) Uani 1.00 1 d . . .
C(12) C 0.7020(4) 0.06583(10) 0.1649(3) 0.0225(7) Uani 1.00 1 d . . .
C(13) C 0.9274(4) 0.19617(11) 0.1651(4) 0.0267(7) Uani 1.00 1 d . . .
C(14) C 0.8069(5) 0.19568(12) 0.4045(5) 0.0374(9) Uani 1.00 1 d . . .
C(15) C 0.7891(6) 0.23573(13) 0.4016(5) 0.0438(11) Uani 1.00 1 d . . .
C(16) C 0.8405(5) 0.25670(11) 0.2746(6) 0.0404(9) Uani 1.00 1 d . . .
C(17) C 0.9127(5) 0.23651(11) 0.1524(4) 0.0303(8) Uani 1.00 1 d . . .
C(18) C 0.9790(5) 0.25450(11) 0.0149(5) 0.0363(9) Uani 1.00 1 d . . .
C(19) C 1.0526(5) 0.23178(12) -0.1028(4) 0.0360(9) Uani 1.00 1 d . . .
C(20) C 1.0610(5) 0.18970(11) -0.0913(4) 0.0283(7) Uani 1.00 1 d . . .
C(21) C 1.1297(5) 0.16546(11) -0.2022(4) 0.0313(8) Uani 1.00 1 d . . .
C(22) C 1.1304(5) 0.12596(12) -0.1759(4) 0.0318(8) Uani 1.00 1 d . . .
C(23) C 1.0645(4) 0.11151(11) -0.0400(4) 0.0266(7) Uani 1.00 1 d . . .
C(24) C 1.0009(4) 0.17295(10) 0.0430(4) 0.0245(7) Uani 1.00 1 d . . .
C(25) C 0.7970(4) 0.10568(10) 0.6125(4) 0.0277(7) Uani 1.00 1 d . . .
C(26) C 1.2488(4) 0.14069(10) 0.4149(4) 0.0258(7) Uani 1.00 1 d . . .
H(1) H 1.1850 0.0577 0.3196 0.034 Uiso 1.00 1 c R . .
H(2) H 1.2085 -0.0095 0.2771 0.040 Uiso 1.00 1 c R . .
H(3) H 0.9892 -0.0448 0.1925 0.037 Uiso 1.00 1 c R . .
H(4) H 0.3475 0.0639 0.0246 0.035 Uiso 1.00 1 c R . .
H(5) H 0.3734 0.1301 0.0745 0.037 Uiso 1.00 1 c R . .
H(6) H 0.6037 0.1543 0.1820 0.031 Uiso 1.00 1 c R . .
H(7) H 0.7688 0.1818 0.4923 0.045 Uiso 1.00 1 c R . .
H(8) H 0.7415 0.2487 0.4870 0.053 Uiso 1.00 1 c R . .
H(9) H 0.8273 0.2841 0.2701 0.049 Uiso 1.00 1 c R . .
H(10) H 1.1751 0.1760 -0.2940 0.038 Uiso 1.00 1 c R . .
H(11) H 1.1754 0.1088 -0.2500 0.038 Uiso 1.00 1 c R . .
H(12) H 1.0635 0.0842 -0.0248 0.032 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe(1) N(1) 1.966(3) yes . .
Fe(1) N(2) 1.969(3) yes . .
Fe(1) N(5) 1.978(2) yes . .
Fe(1) N(6) 1.978(3) yes . .
Fe(1) N(9) 1.940(3) yes . .
Fe(1) N(10) 1.948(3) yes . .
S(1) N(3) 1.637(3) yes . .
S(1) N(4) 1.623(3) yes . .
S(2) N(7) 1.636(4) yes . .
S(2) N(8) 1.628(3) yes . .
S(3) C(25) 1.637(4) yes . .
S(4) C(26) 1.634(4) yes . .
N(1) C(1) 1.371(4) yes . .
N(1) C(2) 1.339(4) yes . .
N(2) C(11) 1.329(5) yes . .
N(2) C(12) 1.367(4) yes . .
N(3) C(6) 1.332(4) yes . .
N(4) C(7) 1.339(5) yes . .
N(5) C(13) 1.355(5) yes . .
N(5) C(14) 1.339(5) yes . .
N(6) C(23) 1.335(4) yes . .
N(6) C(24) 1.359(4) yes . .
N(7) C(18) 1.318(5) yes . .
N(8) C(19) 1.337(6) yes . .
N(9) C(25) 1.159(5) yes . .
N(10) C(26) 1.159(5) yes . .
C(1) C(5) 1.402(4) yes . .
C(1) C(12) 1.446(5) yes . .
C(2) C(3) 1.414(5) yes . .
C(3) C(4) 1.382(5) yes . .
C(4) C(5) 1.395(5) yes . .
C(5) C(6) 1.449(5) yes . .
C(6) C(7) 1.425(5) yes . .
C(7) C(8) 1.452(4) yes . .
C(8) C(9) 1.402(5) yes . .
C(8) C(12) 1.391(5) yes . .
C(9) C(10) 1.370(5) yes . .
C(10) C(11) 1.398(5) yes . .
C(13) C(17) 1.397(5) yes . .
C(13) C(24) 1.460(5) yes . .
C(14) C(15) 1.386(6) yes . .
C(15) C(16) 1.379(6) yes . .
C(16) C(17) 1.402(6) yes . .
C(17) C(18) 1.449(6) yes . .
C(18) C(19) 1.424(6) yes . .
C(19) C(20) 1.452(5) yes . .
C(20) C(21) 1.395(5) yes . .
C(20) C(24) 1.387(5) yes . .
C(21) C(22) 1.377(5) yes . .
C(22) C(23) 1.388(5) yes . .
C(2) H(1) 0.950 no . .
C(3) H(2) 0.950 no . .
C(4) H(3) 0.950 no . .
C(9) H(4) 0.950 no . .
C(10) H(5) 0.950 no . .
C(11) H(6) 0.950 no . .
C(14) H(7) 0.950 no . .
C(15) H(8) 0.950 no . .
C(16) H(9) 0.950 no . .
C(21) H(10) 0.950 no . .
C(22) H(11) 0.950 no . .
C(23) H(12) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N(1) Fe(1) N(2) 82.37(13) yes . . .
N(1) Fe(1) N(5) 175.62(13) yes . . .
N(1) Fe(1) N(6) 94.54(12) yes . . .
N(1) Fe(1) N(9) 90.19(13) yes . . .
N(1) Fe(1) N(10) 94.00(13) yes . . .
N(2) Fe(1) N(5) 94.77(13) yes . . .
N(2) Fe(1) N(6) 91.81(12) yes . . .
N(2) Fe(1) N(9) 89.70(13) yes . . .
N(2) Fe(1) N(10) 176.33(13) yes . . .
N(5) Fe(1) N(6) 82.21(12) yes . . .
N(5) Fe(1) N(9) 93.11(13) yes . . .
N(5) Fe(1) N(10) 88.83(13) yes . . .
N(6) Fe(1) N(9) 175.18(12) yes . . .
N(6) Fe(1) N(10) 87.97(13) yes . . .
N(9) Fe(1) N(10) 90.81(14) yes . . .
N(3) S(1) N(4) 99.88(18) yes . . .
N(7) S(2) N(8) 99.8(2) yes . . .
Fe(1) N(1) C(1) 114.0(2) yes . . .
Fe(1) N(1) C(2) 128.9(2) yes . . .
C(1) N(1) C(2) 117.0(3) yes . . .
Fe(1) N(2) C(11) 128.8(2) yes . . .
Fe(1) N(2) C(12) 114.1(2) yes . . .
C(11) N(2) C(12) 117.1(3) yes . . .
S(1) N(3) C(6) 106.4(2) yes . . .
S(1) N(4) C(7) 106.4(2) yes . . .
Fe(1) N(5) C(13) 113.9(2) yes . . .
Fe(1) N(5) C(14) 128.8(2) yes . . .
C(13) N(5) C(14) 117.2(3) yes . . .
Fe(1) N(6) C(23) 129.2(2) yes . . .
Fe(1) N(6) C(24) 113.8(2) yes . . .
C(23) N(6) C(24) 116.9(3) yes . . .
S(2) N(7) C(18) 106.5(3) yes . . .
S(2) N(8) C(19) 106.0(3) yes . . .
Fe(1) N(9) C(25) 177.1(3) yes . . .
Fe(1) N(10) C(26) 173.4(3) yes . . .
N(1) C(1) C(5) 122.8(3) yes . . .
N(1) C(1) C(12) 114.7(3) yes . . .
C(5) C(1) C(12) 122.5(3) yes . . .
N(1) C(2) C(3) 123.4(3) yes . . .
C(2) C(3) C(4) 118.8(3) yes . . .
C(3) C(4) C(5) 118.9(3) yes . . .
C(1) C(5) C(4) 119.0(3) yes . . .
C(1) C(5) C(6) 116.0(3) yes . . .
C(4) C(5) C(6) 124.9(3) yes . . .
N(3) C(6) C(5) 124.7(3) yes . . .
N(3) C(6) C(7) 113.6(3) yes . . .
C(5) C(6) C(7) 121.6(3) yes . . .
N(4) C(7) C(6) 113.7(3) yes . . .
N(4) C(7) C(8) 125.3(3) yes . . .
C(6) C(7) C(8) 120.9(3) yes . . .
C(7) C(8) C(9) 125.0(3) yes . . .
C(7) C(8) C(12) 117.1(3) yes . . .
C(9) C(8) C(12) 117.9(3) yes . . .
C(8) C(9) C(10) 118.6(3) yes . . .
C(9) C(10) C(11) 120.1(3) yes . . .
N(2) C(11) C(10) 122.8(3) yes . . .
N(2) C(12) C(1) 114.7(3) yes . . .
N(2) C(12) C(8) 123.6(3) yes . . .
C(1) C(12) C(8) 121.7(3) yes . . .
N(5) C(13) C(17) 123.3(3) yes . . .
N(5) C(13) C(24) 115.0(3) yes . . .
C(17) C(13) C(24) 121.7(3) yes . . .
N(5) C(14) C(15) 123.1(3) yes . . .
C(14) C(15) C(16) 119.9(4) yes . . .
C(15) C(16) C(17) 118.2(3) yes . . .
C(13) C(17) C(16) 118.2(3) yes . . .
C(13) C(17) C(18) 116.9(3) yes . . .
C(16) C(17) C(18) 124.8(3) yes . . .
N(7) C(18) C(17) 125.0(4) yes . . .
N(7) C(18) C(19) 113.9(4) yes . . .
C(17) C(18) C(19) 121.1(3) yes . . .
N(8) C(19) C(18) 113.8(3) yes . . .
N(8) C(19) C(20) 124.8(3) yes . . .
C(18) C(19) C(20) 121.4(3) yes . . .
C(19) C(20) C(21) 124.7(3) yes . . .
C(19) C(20) C(24) 116.9(3) yes . . .
C(21) C(20) C(24) 118.4(3) yes . . .
C(20) C(21) C(22) 118.6(3) yes . . .
C(21) C(22) C(23) 119.3(3) yes . . .
N(6) C(23) C(22) 123.4(3) yes . . .
N(6) C(24) C(13) 114.7(3) yes . . .
N(6) C(24) C(20) 123.4(3) yes . . .
C(13) C(24) C(20) 121.9(3) yes . . .
S(3) C(25) N(9) 178.6(3) yes . . .
S(4) C(26) N(10) 178.8(3) yes . . .
N(1) C(2) H(1) 118.3 no . . .
C(3) C(2) H(1) 118.3 no . . .
C(2) C(3) H(2) 120.6 no . . .
C(4) C(3) H(2) 120.6 no . . .
C(3) C(4) H(3) 120.5 no . . .
C(5) C(4) H(3) 120.5 no . . .
C(8) C(9) H(4) 120.7 no . . .
C(10) C(9) H(4) 120.7 no . . .
C(9) C(10) H(5) 120.0 no . . .
C(11) C(10) H(5) 119.9 no . . .
N(2) C(11) H(6) 118.6 no . . .
C(10) C(11) H(6) 118.6 no . . .
N(5) C(14) H(7) 118.5 no . . .
C(15) C(14) H(7) 118.4 no . . .
C(14) C(15) H(8) 120.0 no . . .
C(16) C(15) H(8) 120.0 no . . .
C(15) C(16) H(9) 120.9 no . . .
C(17) C(16) H(9) 120.9 no . . .
C(20) C(21) H(10) 120.7 no . . .
C(22) C(21) H(10) 120.7 no . . .
C(21) C(22) H(11) 120.4 no . . .
C(23) C(22) H(11) 120.3 no . . .
N(6) C(23) H(12) 118.3 no . . .
C(22) C(23) H(12) 118.3 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N(1) Fe(1) N(2) C(11) -177.8(3) ? . . . .
N(1) Fe(1) N(2) C(12) 2.5(2) ? . . . .
N(2) Fe(1) N(1) C(1) -3.0(2) ? . . . .
N(2) Fe(1) N(1) C(2) 178.4(3) ? . . . .
N(1) Fe(1) N(5) C(13) -47.3(18) ? . . . .
N(1) Fe(1) N(5) C(14) 136.5(16) ? . . . .
N(5) Fe(1) N(1) C(1) -52.3(18) ? . . . .
N(5) Fe(1) N(1) C(2) 129.1(16) ? . . . .
N(1) Fe(1) N(6) C(23) -1.5(3) ? . . . .
N(1) Fe(1) N(6) C(24) -177.0(2) ? . . . .
N(6) Fe(1) N(1) C(1) -94.3(2) ? . . . .
N(6) Fe(1) N(1) C(2) 87.1(3) ? . . . .
N(1) Fe(1) N(9) C(25) -174(6) ? . . . .
N(9) Fe(1) N(1) C(1) 86.6(2) ? . . . .
N(9) Fe(1) N(1) C(2) -92.0(3) ? . . . .
N(1) Fe(1) N(10) C(26) -162(2) ? . . . .
N(10) Fe(1) N(1) C(1) 177.5(2) ? . . . .
N(10) Fe(1) N(1) C(2) -1.1(3) ? . . . .
N(2) Fe(1) N(5) C(13) -96.2(2) ? . . . .
N(2) Fe(1) N(5) C(14) 87.6(3) ? . . . .
N(5) Fe(1) N(2) C(11) -1.1(3) ? . . . .
N(5) Fe(1) N(2) C(12) 179.1(2) ? . . . .
N(2) Fe(1) N(6) C(23) -83.9(3) ? . . . .
N(2) Fe(1) N(6) C(24) 100.5(2) ? . . . .
N(6) Fe(1) N(2) C(11) -83.4(3) ? . . . .
N(6) Fe(1) N(2) C(12) 96.8(2) ? . . . .
N(2) Fe(1) N(9) C(25) -92(6) ? . . . .
N(9) Fe(1) N(2) C(11) 92.0(3) ? . . . .
N(9) Fe(1) N(2) C(12) -87.8(2) ? . . . .
N(2) Fe(1) N(10) C(26) -170(2) ? . . . .
N(10) Fe(1) N(2) C(11) -170.0(19) ? . . . .
N(10) Fe(1) N(2) C(12) 10(2) ? . . . .
N(5) Fe(1) N(6) C(23) -178.5(3) ? . . . .
N(5) Fe(1) N(6) C(24) 5.9(2) ? . . . .
N(6) Fe(1) N(5) C(13) -5.0(2) ? . . . .
N(6) Fe(1) N(5) C(14) 178.7(3) ? . . . .
N(5) Fe(1) N(9) C(25) 3(6) ? . . . .
N(9) Fe(1) N(5) C(13) 173.8(2) ? . . . .
N(9) Fe(1) N(5) C(14) -2.4(3) ? . . . .
N(5) Fe(1) N(10) C(26) 21(2) ? . . . .
N(10) Fe(1) N(5) C(13) 83.1(2) ? . . . .
N(10) Fe(1) N(5) C(14) -93.2(3) ? . . . .
N(6) Fe(1) N(9) C(25) 16(7) ? . . . .
N(9) Fe(1) N(6) C(23) 167.8(15) ? . . . .
N(9) Fe(1) N(6) C(24) -7.8(18) ? . . . .
N(6) Fe(1) N(10) C(26) 103(2) ? . . . .
N(10) Fe(1) N(6) C(23) 92.4(3) ? . . . .
N(10) Fe(1) N(6) C(24) -83.2(2) ? . . . .
N(9) Fe(1) N(10) C(26) -72(2) ? . . . .
N(10) Fe(1) N(9) C(25) 92(6) ? . . . .
N(3) S(1) N(4) C(7) -1.9(3) ? . . . .
N(4) S(1) N(3) C(6) 1.5(3) ? . . . .
N(7) S(2) N(8) C(19) 0.1(3) ? . . . .
N(8) S(2) N(7) C(18) 0.1(2) ? . . . .
Fe(1) N(1) C(1) C(5) -177.5(2) ? . . . .
Fe(1) N(1) C(1) C(12) 3.1(3) ? . . . .
Fe(1) N(1) C(2) C(3) 179.4(3) ? . . . .
C(1) N(1) C(2) C(3) 0.9(6) ? . . . .
C(2) N(1) C(1) C(5) 1.3(5) ? . . . .
C(2) N(1) C(1) C(12) -178.2(3) ? . . . .
Fe(1) N(2) C(11) C(10) 178.8(2) ? . . . .
Fe(1) N(2) C(12) C(1) -1.5(3) ? . . . .
Fe(1) N(2) C(12) C(8) -178.9(2) ? . . . .
C(11) N(2) C(12) C(1) 178.7(3) ? . . . .
C(11) N(2) C(12) C(8) 1.3(5) ? . . . .
C(12) N(2) C(11) C(10) -1.4(5) ? . . . .
S(1) N(3) C(6) C(5) -176.2(3) ? . . . .
S(1) N(3) C(6) C(7) -0.6(4) ? . . . .
S(1) N(4) C(7) C(6) 1.8(4) ? . . . .
S(1) N(4) C(7) C(8) -178.8(3) ? . . . .
Fe(1) N(5) C(13) C(17) -176.8(3) ? . . . .
Fe(1) N(5) C(13) C(24) 3.3(4) ? . . . .
Fe(1) N(5) C(14) C(15) 175.6(3) ? . . . .
C(13) N(5) C(14) C(15) -0.6(6) ? . . . .
C(14) N(5) C(13) C(17) -0.1(4) ? . . . .
C(14) N(5) C(13) C(24) -180.0(2) ? . . . .
Fe(1) N(6) C(23) C(22) -173.2(3) ? . . . .
Fe(1) N(6) C(24) C(13) -5.7(4) ? . . . .
Fe(1) N(6) C(24) C(20) 175.5(3) ? . . . .
C(23) N(6) C(24) C(13) 178.1(3) ? . . . .
C(23) N(6) C(24) C(20) -0.7(5) ? . . . .
C(24) N(6) C(23) C(22) 2.2(5) ? . . . .
S(2) N(7) C(18) C(17) 178.0(3) ? . . . .
S(2) N(7) C(18) C(19) -0.2(4) ? . . . .
S(2) N(8) C(19) C(18) -0.2(4) ? . . . .
S(2) N(8) C(19) C(20) -179.5(3) ? . . . .
Fe(1) N(9) C(25) S(3) 101(12) ? . . . .
Fe(1) N(10) C(26) S(4) 119(16) ? . . . .
N(1) C(1) C(5) C(4) -2.2(5) ? . . . .
N(1) C(1) C(5) C(6) -179.2(3) ? . . . .
N(1) C(1) C(12) N(2) -1.0(4) ? . . . .
N(1) C(1) C(12) C(8) 176.5(3) ? . . . .
C(5) C(1) C(12) N(2) 179.5(3) ? . . . .
C(5) C(1) C(12) C(8) -3.0(5) ? . . . .
C(12) C(1) C(5) C(4) 177.2(3) ? . . . .
C(12) C(1) C(5) C(6) 0.2(4) ? . . . .
N(1) C(2) C(3) C(4) -2.1(6) ? . . . .
C(2) C(3) C(4) C(5) 1.1(6) ? . . . .
C(3) C(4) C(5) C(1) 0.9(5) ? . . . .
C(3) C(4) C(5) C(6) 177.6(3) ? . . . .
C(1) C(5) C(6) N(3) 178.8(3) ? . . . .
C(1) C(5) C(6) C(7) 3.5(5) ? . . . .
C(4) C(5) C(6) N(3) 1.9(6) ? . . . .
C(4) C(5) C(6) C(7) -173.4(3) ? . . . .
N(3) C(6) C(7) N(4) -0.8(5) ? . . . .
N(3) C(6) C(7) C(8) 179.7(3) ? . . . .
C(5) C(6) C(7) N(4) 175.0(3) ? . . . .
C(5) C(6) C(7) C(8) -4.5(5) ? . . . .
N(4) C(7) C(8) C(9) 2.1(6) ? . . . .
N(4) C(7) C(8) C(12) -177.8(3) ? . . . .
C(6) C(7) C(8) C(9) -178.5(3) ? . . . .
C(6) C(7) C(8) C(12) 1.6(5) ? . . . .
C(7) C(8) C(9) C(10) -179.8(3) ? . . . .
C(7) C(8) C(12) N(2) 179.3(3) ? . . . .
C(7) C(8) C(12) C(1) 2.0(5) ? . . . .
C(9) C(8) C(12) N(2) -0.6(5) ? . . . .
C(9) C(8) C(12) C(1) -177.9(3) ? . . . .
C(12) C(8) C(9) C(10) 0.0(5) ? . . . .
C(8) C(9) C(10) C(11) -0.2(4) ? . . . .
C(9) C(10) C(11) N(2) 1.0(6) ? . . . .
N(5) C(13) C(17) C(16) 0.0(5) ? . . . .
N(5) C(13) C(17) C(18) 177.9(3) ? . . . .
N(5) C(13) C(24) N(6) 1.6(5) ? . . . .
N(5) C(13) C(24) C(20) -179.6(3) ? . . . .
C(17) C(13) C(24) N(6) -178.3(3) ? . . . .
C(17) C(13) C(24) C(20) 0.5(6) ? . . . .
C(24) C(13) C(17) C(16) 179.9(2) ? . . . .
C(24) C(13) C(17) C(18) -2.2(5) ? . . . .
N(5) C(14) C(15) C(16) 1.2(7) ? . . . .
C(14) C(15) C(16) C(17) -1.2(7) ? . . . .
C(15) C(16) C(17) C(13) 0.6(6) ? . . . .
C(15) C(16) C(17) C(18) -177.1(4) ? . . . .
C(13) C(17) C(18) N(7) -176.7(4) ? . . . .
C(13) C(17) C(18) C(19) 1.3(6) ? . . . .
C(16) C(17) C(18) N(7) 0.9(7) ? . . . .
C(16) C(17) C(18) C(19) 179.0(4) ? . . . .
N(7) C(18) C(19) N(8) 0.3(5) ? . . . .
N(7) C(18) C(19) C(20) 179.6(4) ? . . . .
C(17) C(18) C(19) N(8) -177.9(4) ? . . . .
C(17) C(18) C(19) C(20) 1.4(7) ? . . . .
N(8) C(19) C(20) C(21) -1.4(7) ? . . . .
N(8) C(19) C(20) C(24) 176.2(4) ? . . . .
C(18) C(19) C(20) C(21) 179.4(4) ? . . . .
C(18) C(19) C(20) C(24) -3.1(6) ? . . . .
C(19) C(20) C(21) C(22) 179.6(4) ? . . . .
C(19) C(20) C(24) N(6) -179.2(3) ? . . . .
C(19) C(20) C(24) C(13) 2.2(5) ? . . . .
C(21) C(20) C(24) N(6) -1.4(6) ? . . . .
C(21) C(20) C(24) C(13) 179.9(3) ? . . . .
C(24) C(20) C(21) C(22) 2.0(6) ? . . . .
C(20) C(21) C(22) C(23) -0.6(6) ? . . . .
C(21) C(22) C(23) N(6) -1.6(6) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S(1) S(3) 3.3892(16) ? . 4_654
S(1) S(4) 3.3640(14) ? . 4_754
S(1) N(9) 3.520(3) ? . 4_654
S(1) C(12) 3.513(3) ? . 4_654
S(1) C(25) 3.198(4) ? . 4_654
S(2) S(4) 3.5415(17) ? . 3_454
S(3) S(1) 3.3892(16) ? . 4_655
S(3) N(2) 3.493(3) ? . 1_556
S(3) C(8) 3.477(3) ? . 1_556
S(3) C(9) 3.523(4) ? . 1_556
S(3) C(10) 3.540(4) ? . 1_556
S(3) C(11) 3.526(4) ? . 1_556
S(3) C(12) 3.448(3) ? . 1_556
S(3) C(22) 3.600(4) ? . 1_556
S(3) C(23) 3.288(4) ? . 1_556
S(4) S(1) 3.3640(14) ? . 4_755
S(4) S(2) 3.5415(17) ? . 3_556
S(4) C(11) 3.378(4) ? . 1_655
S(4) C(21) 3.592(4) ? . 1_556
N(2) S(3) 3.493(3) ? . 1_554
N(3) C(2) 3.255(5) ? . 4_754
N(3) C(22) 3.587(5) ? . 4_755
N(3) C(26) 3.414(4) ? . 4_754
N(7) C(10) 3.404(5) ? . 3_555
N(7) C(11) 3.292(5) ? . 3_555
N(9) S(1) 3.520(3) ? . 4_655
C(2) N(3) 3.255(5) ? . 4_755
C(2) C(6) 3.514(5) ? . 4_755
C(3) C(6) 3.512(6) ? . 4_755
C(6) C(2) 3.514(5) ? . 4_754
C(6) C(3) 3.512(6) ? . 4_754
C(8) S(3) 3.477(3) ? . 1_554
C(9) S(3) 3.523(4) ? . 1_554
C(9) C(23) 3.592(5) ? . 1_455
C(10) S(3) 3.540(4) ? . 1_554
C(10) N(7) 3.404(5) ? . 3_455
C(10) C(23) 3.557(5) ? . 1_455
C(10) C(26) 3.395(5) ? . 1_455
C(11) S(3) 3.526(4) ? . 1_554
C(11) S(4) 3.378(4) ? . 1_455
C(11) N(7) 3.292(5) ? . 3_455
C(12) S(1) 3.513(3) ? . 4_655
C(12) S(3) 3.448(3) ? . 1_554
C(21) S(4) 3.592(4) ? . 1_554
C(21) C(26) 3.546(5) ? . 1_554
C(22) S(3) 3.600(4) ? . 1_554
C(22) N(3) 3.587(5) ? . 4_754
C(22) C(25) 3.450(5) ? . 1_554
C(23) S(3) 3.288(4) ? . 1_554
C(23) C(9) 3.592(5) ? . 1_655
C(23) C(10) 3.557(5) ? . 1_655
C(25) S(1) 3.198(4) ? . 4_655
C(25) C(22) 3.450(5) ? . 1_556
C(26) N(3) 3.414(4) ? . 4_755
C(26) C(10) 3.395(5) ? . 1_655
C(26) C(21) 3.546(5) ? . 1_556
S(1) H(1) 3.103 ? . 4_754
S(2) H(6) 3.509 ? . 3_555
S(2) H(7) 3.357 ? . 3_554
S(2) H(8) 3.593 ? . 3_554
S(3) H(2) 3.146 ? . 4_755
S(3) H(3) 3.189 ? . 4_755
S(3) H(12) 3.357 ? . 1_556
S(4) H(6) 3.126 ? . 1_655
S(4) H(7) 3.174 ? . 1_655
S(4) H(9) 2.962 ? . 3_555
S(4) H(10) 2.844 ? . 1_556
S(4) H(11) 3.382 ? . 1_556
N(3) H(1) 2.577 ? . 4_754
N(3) H(2) 3.557 ? . 4_754
N(3) H(11) 2.649 ? . 4_755
N(4) H(2) 3.082 ? . 1_455
N(6) H(5) 3.172 ? . 1_655
N(7) H(5) 2.924 ? . 3_555
N(7) H(6) 2.692 ? . 3_555
N(8) H(8) 2.753 ? . 3_554
N(9) H(3) 3.177 ? . 4_755
N(10) H(5) 3.214 ? . 1_655
N(10) H(9) 3.464 ? . 3_555
N(10) H(10) 3.370 ? . 1_556
N(10) H(11) 3.447 ? . 1_556
C(2) H(4) 3.150 ? . 1_655
C(3) H(4) 3.525 ? . 1_655
C(4) H(11) 3.439 ? . 4_755
C(4) H(12) 3.273 ? . 4_755
C(5) H(2) 3.481 ? . 4_754
C(6) H(1) 3.113 ? . 4_754
C(6) H(2) 3.154 ? . 4_754
C(6) H(11) 3.564 ? . 4_755
C(7) H(2) 3.576 ? . 1_455
C(7) H(2) 3.202 ? . 4_754
C(9) H(1) 3.131 ? . 1_455
C(9) H(12) 3.346 ? . 1_455
C(10) H(1) 3.558 ? . 1_455
C(13) H(9) 3.599 ? . 3_555
C(21) H(5) 3.385 ? . 1_655
C(22) H(3) 3.180 ? . 4_754
C(22) H(4) 3.312 ? . 1_655
C(22) H(5) 2.993 ? . 1_655
C(23) H(3) 3.280 ? . 4_754
C(23) H(4) 2.973 ? . 1_655
C(23) H(5) 2.889 ? . 1_655
C(24) H(5) 3.517 ? . 1_655
C(25) H(2) 3.598 ? . 4_755
C(25) H(3) 2.863 ? . 4_755
C(25) H(11) 3.444 ? . 1_556
C(26) H(5) 3.132 ? . 1_655
C(26) H(9) 2.947 ? . 3_555
C(26) H(10) 2.850 ? . 1_556
C(26) H(11) 3.143 ? . 1_556
H(1) S(1) 3.103 ? . 4_755
H(1) N(3) 2.577 ? . 4_755
H(1) C(6) 3.113 ? . 4_755
H(1) C(9) 3.131 ? . 1_655
H(1) C(10) 3.558 ? . 1_655
H(1) H(3) 3.559 ? . 4_755
H(1) H(4) 2.897 ? . 1_655
H(2) S(3) 3.146 ? . 4_754
H(2) N(3) 3.557 ? . 4_755
H(2) N(4) 3.082 ? . 1_655
H(2) C(5) 3.481 ? . 4_755
H(2) C(6) 3.154 ? . 4_755
H(2) C(7) 3.576 ? . 1_655
H(2) C(7) 3.202 ? . 4_755
H(2) C(25) 3.598 ? . 4_754
H(2) H(4) 3.532 ? . 1_655
H(3) S(3) 3.189 ? . 4_754
H(3) N(9) 3.177 ? . 4_754
H(3) C(22) 3.180 ? . 4_755
H(3) C(23) 3.280 ? . 4_755
H(3) C(25) 2.863 ? . 4_754
H(3) H(1) 3.559 ? . 4_754
H(3) H(11) 2.658 ? . 4_755
H(3) H(12) 2.816 ? . 4_755
H(4) C(2) 3.150 ? . 1_455
H(4) C(3) 3.525 ? . 1_455
H(4) C(22) 3.312 ? . 1_455
H(4) C(23) 2.973 ? . 1_455
H(4) H(1) 2.897 ? . 1_455
H(4) H(2) 3.532 ? . 1_455
H(4) H(11) 3.180 ? . 1_455
H(4) H(12) 2.561 ? . 1_455
H(5) N(6) 3.172 ? . 1_455
H(5) N(7) 2.924 ? . 3_455
H(5) N(10) 3.214 ? . 1_455
H(5) C(21) 3.385 ? . 1_455
H(5) C(22) 2.993 ? . 1_455
H(5) C(23) 2.889 ? . 1_455
H(5) C(24) 3.517 ? . 1_455
H(5) C(26) 3.132 ? . 1_455
H(5) H(9) 3.417 ? . 3_455
H(5) H(11) 3.342 ? . 1_455
H(5) H(12) 3.201 ? . 1_455
H(6) S(2) 3.509 ? . 3_455
H(6) S(4) 3.126 ? . 1_455
H(6) N(7) 2.692 ? . 3_455
H(6) H(9) 3.261 ? . 3_455
H(7) S(2) 3.357 ? . 3_456
H(7) S(4) 3.174 ? . 1_455
H(8) S(2) 3.593 ? . 3_456
H(8) N(8) 2.753 ? . 3_456
H(8) H(10) 3.250 ? . 3_456
H(9) S(4) 2.962 ? . 3_455
H(9) N(10) 3.464 ? . 3_455
H(9) C(13) 3.599 ? . 3_455
H(9) C(26) 2.947 ? . 3_455
H(9) H(5) 3.417 ? . 3_555
H(9) H(6) 3.261 ? . 3_555
H(10) S(4) 2.844 ? . 1_554
H(10) N(10) 3.370 ? . 1_554
H(10) C(26) 2.850 ? . 1_554
H(10) H(8) 3.250 ? . 3_554
H(11) S(4) 3.382 ? . 1_554
H(11) N(3) 2.649 ? . 4_754
H(11) N(10) 3.447 ? . 1_554
H(11) C(4) 3.439 ? . 4_754
H(11) C(6) 3.564 ? . 4_754
H(11) C(25) 3.444 ? . 1_554
H(11) C(26) 3.143 ? . 1_554
H(11) H(3) 2.658 ? . 4_754
H(11) H(4) 3.180 ? . 1_655
H(11) H(5) 3.342 ? . 1_655
H(12) S(3) 3.357 ? . 1_554
H(12) C(4) 3.273 ? . 4_754
H(12) C(9) 3.346 ? . 1_655
H(12) H(3) 2.816 ? . 4_754
H(12) H(4) 2.561 ? . 1_655
H(12) H(5) 3.201 ? . 1_655

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment '3.cif'

data___Fe-tris
_database_code_depnum_ccdc_archive 'CCDC 726753'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C38 H18 Fe N14 S5 '
_chemical_formula_moiety         'C38 H18 Fe N14 S5 '
_chemical_formula_weight         886.80
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   12.174(2)
_cell_length_b                   12.264(2)
_cell_length_c                   12.350(2)
_cell_angle_alpha                73.543(4)
_cell_angle_beta                 88.616(7)
_cell_angle_gamma                83.507(6)
_cell_volume                     1756.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4889
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900.00
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.855

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            14319
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7721
_reflns_number_gt                6531
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1415
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         7721
_refine_ls_number_parameters     521
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0570P)²+2.0610P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0010
_refine_diff_density_max         0.85
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.23876(3) 0.59649(3) 0.72643(3) 0.01675(12) Uani 1.00 1 d . . .
S(1) S 0.68650(7) 0.89412(8) 0.86661(7) 0.0359(2) Uani 1.00 1 d . . .
S(2) S -0.23363(7) 0.96421(9) 0.39863(7) 0.0406(2) Uani 1.00 1 d . . .
S(3) S 0.31152(7) -0.03717(7) 0.90212(8) 0.0338(2) Uani 1.00 1 d . . .
S(4) S 0.22280(7) 0.84347(7) 1.26498(7) 0.03053(18) Uani 1.00 1 d . . .
S(5) S 0.2984(2) 0.3484(2) 0.3833(2) 0.0625(6) Uiso 0.50 1 d P . .
S(6) S 0.20017(18) 0.35256(17) 0.2416(2) 0.0335(4) Uiso 0.50 1 d P . .
N(1) N 0.31998(19) 0.5994(2) 0.86228(19) 0.0177(4) Uani 1.00 1 d . . .
N(2) N 0.33417(19) 0.7134(2) 0.65010(18) 0.0177(4) Uani 1.00 1 d . . .
N(3) N 0.6177(2) 0.7969(2) 0.9494(2) 0.0306(6) Uani 1.00 1 d . . .
N(4) N 0.6292(2) 0.9054(2) 0.7463(2) 0.0271(5) Uani 1.00 1 d . . .
N(5) N 0.12586(19) 0.7212(2) 0.73989(19) 0.0191(4) Uani 1.00 1 d . . .
N(6) N 0.15385(19) 0.6108(2) 0.58741(19) 0.0187(4) Uani 1.00 1 d . . .
N(7) N -0.1759(2) 0.9703(2) 0.5134(2) 0.0334(6) Uani 1.00 1 d . . .
N(8) N -0.1597(2) 0.8537(2) 0.3759(2) 0.0350(6) Uani 1.00 1 d . . .
N(9) N 0.15643(19) 0.4687(2) 0.80602(19) 0.0185(4) Uani 1.00 1 d . . .
N(10) N 0.34886(19) 0.4706(2) 0.71015(19) 0.0193(4) Uani 1.00 1 d . . .
N(11) N 0.2060(2) 0.0520(2) 0.9164(2) 0.0280(5) Uani 1.00 1 d . . .
N(12) N 0.3940(2) 0.0536(2) 0.8314(2) 0.0305(5) Uani 1.00 1 d . . .
N(13) N 0.1988(2) 0.7806(2) 1.0657(2) 0.0382(6) Uani 1.00 1 d . . .
N(14) N 0.1827(6) 0.3558(6) 0.1920(7) 0.0477(18) Uiso 0.50 1 d P . .
N(15) N 0.3423(6) 0.3732(6) 0.4153(6) 0.0454(15) Uiso 0.50 1 d P . .
C(1) C 0.3983(2) 0.6731(2) 0.8395(2) 0.0177(5) Uani 1.00 1 d . . .
C(2) C 0.3072(2) 0.5408(2) 0.9712(2) 0.0212(5) Uani 1.00 1 d . . .
C(3) C 0.3696(2) 0.5551(2) 1.0585(2) 0.0236(6) Uani 1.00 1 d . . .
C(4) C 0.4488(2) 0.6291(2) 1.0343(2) 0.0219(5) Uani 1.00 1 d . . .
C(5) C 0.4658(2) 0.6900(2) 0.9218(2) 0.0199(5) Uani 1.00 1 d . . .
C(6) C 0.5466(2) 0.7697(2) 0.8839(2) 0.0226(5) Uani 1.00 1 d . . .
C(7) C 0.5549(2) 0.8309(2) 0.7675(2) 0.0200(5) Uani 1.00 1 d . . .
C(8) C 0.4848(2) 0.8122(2) 0.6835(2) 0.0183(5) Uani 1.00 1 d . . .
C(9) C 0.4908(2) 0.8653(2) 0.5672(2) 0.0219(5) Uani 1.00 1 d . . .
C(10) C 0.4147(2) 0.8469(2) 0.4965(2) 0.0231(6) Uani 1.00 1 d . . .
C(11) C 0.3373(2) 0.7706(2) 0.5404(2) 0.0216(5) Uani 1.00 1 d . . .
C(12) C 0.4067(2) 0.7363(2) 0.7212(2) 0.0169(5) Uani 1.00 1 d . . .
C(13) C 0.0550(2) 0.7597(2) 0.6500(2) 0.0188(5) Uani 1.00 1 d . . .
C(14) C 0.1176(2) 0.7781(2) 0.8183(2) 0.0233(6) Uani 1.00 1 d . . .
C(15) C 0.0424(2) 0.8739(2) 0.8099(2) 0.0268(6) Uani 1.00 1 d . . .
C(16) C -0.0298(2) 0.9131(2) 0.7192(2) 0.0272(6) Uani 1.00 1 d . . .
C(17) C -0.0243(2) 0.8542(2) 0.6375(2) 0.0233(6) Uani 1.00 1 d . . .
C(18) C -0.0958(2) 0.8832(2) 0.5387(2) 0.0254(6) Uani 1.00 1 d . . .
C(19) C -0.0855(2) 0.8172(2) 0.4600(2) 0.0263(6) Uani 1.00 1 d . . .
C(20) C -0.0009(2) 0.7216(2) 0.4728(2) 0.0231(6) Uani 1.00 1 d . . .
C(21) C 0.0191(2) 0.6570(3) 0.3966(2) 0.0289(6) Uani 1.00 1 d . . .
C(22) C 0.1047(2) 0.5708(2) 0.4172(2) 0.0280(6) Uani 1.00 1 d . . .
C(23) C 0.1703(2) 0.5499(2) 0.5131(2) 0.0232(5) Uani 1.00 1 d . . .
C(24) C 0.0680(2) 0.6960(2) 0.5674(2) 0.0195(5) Uani 1.00 1 d . . .
C(25) C 0.2096(2) 0.3638(2) 0.8117(2) 0.0181(5) Uani 1.00 1 d . . .
C(26) C 0.0540(2) 0.4736(2) 0.8494(2) 0.0238(6) Uani 1.00 1 d . . .
C(27) C 0.0035(2) 0.3752(2) 0.8989(2) 0.0266(6) Uani 1.00 1 d . . .
C(28) C 0.0578(2) 0.2690(2) 0.9071(2) 0.0248(6) Uani 1.00 1 d . . .
C(29) C 0.1650(2) 0.2618(2) 0.8640(2) 0.0200(5) Uani 1.00 1 d . . .
C(30) C 0.2333(2) 0.1562(2) 0.8670(2) 0.0214(5) Uani 1.00 1 d . . .
C(31) C 0.3414(2) 0.1573(2) 0.8190(2) 0.0236(6) Uani 1.00 1 d . . .
C(32) C 0.3857(2) 0.2638(2) 0.7639(2) 0.0211(5) Uani 1.00 1 d . . .
C(33) C 0.4918(2) 0.2725(2) 0.7193(2) 0.0256(6) Uani 1.00 1 d . . .
C(34) C 0.5229(2) 0.3797(2) 0.6687(2) 0.0265(6) Uani 1.00 1 d . . .
C(35) C 0.4497(2) 0.4764(2) 0.6646(2) 0.0241(6) Uani 1.00 1 d . . .
C(36) C 0.3181(2) 0.3649(2) 0.7600(2) 0.0195(5) Uani 1.00 1 d . . .
C(37) C 0.2087(2) 0.8053(2) 1.1484(2) 0.0249(6) Uani 1.00 1 d . . .
C(38) C 0.2216(5) 0.3551(5) 0.2758(6) 0.0235(15) Uiso 0.50 1 d P . .
C(39) C 0.2768(5) 0.3626(5) 0.3359(6) 0.0240(12) Uiso 0.50 1 d P . .
H(1) H 0.2537 0.4879 0.9892 0.025 Uiso 1.00 1 c R . .
H(2) H 0.3571 0.5135 1.1344 0.028 Uiso 1.00 1 c R . .
H(3) H 0.4919 0.6391 1.0933 0.026 Uiso 1.00 1 c R . .
H(4) H 0.5469 0.9134 0.5380 0.026 Uiso 1.00 1 c R . .
H(5) H 0.4145 0.8858 0.4181 0.028 Uiso 1.00 1 c R . .
H(6) H 0.2847 0.7587 0.4905 0.026 Uiso 1.00 1 c R . .
H(7) H 0.1654 0.7517 0.8823 0.028 Uiso 1.00 1 c R . .
H(8) H 0.0406 0.9126 0.8667 0.032 Uiso 1.00 1 c R . .
H(9) H -0.0819 0.9785 0.7127 0.033 Uiso 1.00 1 c R . .
H(10) H -0.0261 0.6725 0.3311 0.035 Uiso 1.00 1 c R . .
H(11) H 0.1192 0.5257 0.3663 0.034 Uiso 1.00 1 c R . .
H(12) H 0.2292 0.4897 0.5264 0.028 Uiso 1.00 1 c R . .
H(13) H 0.0152 0.5462 0.8462 0.029 Uiso 1.00 1 c R . .
H(14) H -0.0694 0.3818 0.9273 0.032 Uiso 1.00 1 c R . .
H(15) H 0.0236 0.2018 0.9412 0.030 Uiso 1.00 1 c R . .
H(16) H 0.5416 0.2059 0.7238 0.031 Uiso 1.00 1 c R . .
H(17) H 0.5943 0.3875 0.6366 0.032 Uiso 1.00 1 c R . .
H(18) H 0.4722 0.5495 0.6281 0.029 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe(1) N(1) 1.979(2) yes . .
Fe(1) N(2) 1.963(2) yes . .
Fe(1) N(5) 1.978(2) yes . .
Fe(1) N(6) 1.980(2) yes . .
Fe(1) N(9) 1.965(2) yes . .
Fe(1) N(10) 1.979(2) yes . .
S(1) N(3) 1.631(2) yes . .
S(1) N(4) 1.620(2) yes . .
S(2) N(7) 1.622(3) yes . .
S(2) N(8) 1.629(3) yes . .
S(3) N(11) 1.630(2) yes . .
S(3) N(12) 1.634(2) yes . .
S(4) C(37) 1.653(3) yes . .
S(5) N(15) 0.806(9) yes . .
S(5) C(38) 1.620(8) yes . .
S(5) C(39) 0.618(8) yes . .
N(1) C(1) 1.358(3) yes . .
N(1) C(2) 1.348(3) yes . .
N(2) C(11) 1.340(3) yes . .
N(2) C(12) 1.365(3) yes . .
N(3) C(6) 1.330(4) yes . .
N(4) C(7) 1.327(4) yes . .
N(5) C(13) 1.363(3) yes . .
N(5) C(14) 1.341(4) yes . .
N(6) C(23) 1.337(4) yes . .
N(6) C(24) 1.365(3) yes . .
N(7) C(18) 1.334(3) yes . .
N(8) C(19) 1.336(3) yes . .
N(9) C(25) 1.357(3) yes . .
N(9) C(26) 1.347(3) yes . .
N(10) C(35) 1.339(3) yes . .
N(10) C(36) 1.358(3) yes . .
N(11) C(30) 1.326(3) yes . .
N(12) C(31) 1.327(4) yes . .
N(13) C(37) 1.158(4) yes . .
N(14) C(38) 1.146(12) yes . .
N(15) C(39) 1.322(11) yes . .
C(1) C(5) 1.396(4) yes . .
C(1) C(12) 1.454(3) yes . .
C(2) C(3) 1.394(4) yes . .
C(3) C(4) 1.369(4) yes . .
C(4) C(5) 1.401(3) yes . .
C(5) C(6) 1.441(4) yes . .
C(6) C(7) 1.428(3) yes . .
C(7) C(8) 1.443(4) yes . .
C(8) C(9) 1.403(3) yes . .
C(8) C(12) 1.385(3) yes . .
C(9) C(10) 1.368(4) yes . .
C(10) C(11) 1.395(4) yes . .
C(13) C(17) 1.397(3) yes . .
C(13) C(24) 1.447(4) yes . .
C(14) C(15) 1.386(4) yes . .
C(15) C(16) 1.381(4) yes . .
C(16) C(17) 1.394(5) yes . .
C(17) C(18) 1.453(4) yes . .
C(18) C(19) 1.425(5) yes . .
C(19) C(20) 1.446(4) yes . .
C(20) C(21) 1.393(5) yes . .
C(20) C(24) 1.395(3) yes . .
C(21) C(22) 1.372(4) yes . .
C(22) C(23) 1.391(4) yes . .
C(25) C(29) 1.399(3) yes . .
C(25) C(36) 1.453(3) yes . .
C(26) C(27) 1.393(4) yes . .
C(27) C(28) 1.370(4) yes . .
C(28) C(29) 1.400(4) yes . .
C(29) C(30) 1.449(4) yes . .
C(30) C(31) 1.431(4) yes . .
C(31) C(32) 1.448(4) yes . .
C(32) C(33) 1.395(4) yes . .
C(32) C(36) 1.398(4) yes . .
C(33) C(34) 1.378(4) yes . .
C(34) C(35) 1.390(4) yes . .
C(38) C(39) 1.043(11) yes . .
C(2) H(1) 0.950 no . .
C(3) H(2) 0.950 no . .
C(4) H(3) 0.950 no . .
C(9) H(4) 0.950 no . .
C(10) H(5) 0.950 no . .
C(11) H(6) 0.950 no . .
C(14) H(7) 0.950 no . .
C(15) H(8) 0.950 no . .
C(16) H(9) 0.950 no . .
C(21) H(10) 0.950 no . .
C(22) H(11) 0.950 no . .
C(23) H(12) 0.950 no . .
C(26) H(13) 0.950 no . .
C(27) H(14) 0.950 no . .
C(28) H(15) 0.950 no . .
C(33) H(16) 0.950 no . .
C(34) H(17) 0.950 no . .
C(35) H(18) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N(1) Fe(1) N(2) 82.91(9) yes . . .
N(1) Fe(1) N(5) 92.68(10) yes . . .
N(1) Fe(1) N(6) 174.10(9) yes . . .
N(1) Fe(1) N(9) 94.85(9) yes . . .
N(1) Fe(1) N(10) 88.84(10) yes . . .
N(2) Fe(1) N(5) 88.33(9) yes . . .
N(2) Fe(1) N(6) 93.59(9) yes . . .
N(2) Fe(1) N(9) 174.37(9) yes . . .
N(2) Fe(1) N(10) 92.35(9) yes . . .
N(5) Fe(1) N(6) 82.44(10) yes . . .
N(5) Fe(1) N(9) 96.95(9) yes . . .
N(5) Fe(1) N(10) 178.40(10) yes . . .
N(6) Fe(1) N(9) 89.06(9) yes . . .
N(6) Fe(1) N(10) 96.07(10) yes . . .
N(9) Fe(1) N(10) 82.42(9) yes . . .
N(3) S(1) N(4) 100.12(15) yes . . .
N(7) S(2) N(8) 100.72(15) yes . . .
N(11) S(3) N(12) 99.68(14) yes . . .
S(6) S(5) N(15) 153.3(5) yes . . .
S(6) S(5) C(38) 1.7(2) yes . . .
S(6) S(5) C(39) 17.2(6) yes . . .
N(15) S(5) C(38) 152.5(5) yes . . .
N(15) S(5) C(39) 136.1(9) yes . . .
C(38) S(5) C(39) 16.6(7) yes . . .
S(5) S(6) N(14) 164.8(7) yes . . .
S(5) S(6) C(38) 5.4(7) yes . . .
S(5) S(6) C(39) 6.8(2) yes . . .
N(14) S(6) C(38) 166.1(11) yes . . .
N(14) S(6) C(39) 159.7(7) yes . . .
C(38) S(6) C(39) 6.7(8) yes . . .
Fe(1) N(1) C(1) 113.38(16) yes . . .
Fe(1) N(1) C(2) 129.4(2) yes . . .
C(1) N(1) C(2) 117.2(2) yes . . .
Fe(1) N(2) C(11) 128.8(2) yes . . .
Fe(1) N(2) C(12) 113.47(15) yes . . .
C(11) N(2) C(12) 117.7(2) yes . . .
S(1) N(3) C(6) 106.51(19) yes . . .
S(1) N(4) C(7) 106.10(19) yes . . .
Fe(1) N(5) C(13) 113.5(2) yes . . .
Fe(1) N(5) C(14) 128.76(18) yes . . .
C(13) N(5) C(14) 117.4(2) yes . . .
Fe(1) N(6) C(23) 128.85(18) yes . . .
Fe(1) N(6) C(24) 113.4(2) yes . . .
C(23) N(6) C(24) 117.7(2) yes . . .
S(2) N(7) C(18) 105.7(2) yes . . .
S(2) N(8) C(19) 105.9(2) yes . . .
Fe(1) N(9) C(25) 114.16(17) yes . . .
Fe(1) N(9) C(26) 128.08(19) yes . . .
C(25) N(9) C(26) 117.7(2) yes . . .
Fe(1) N(10) C(35) 128.9(2) yes . . .
Fe(1) N(10) C(36) 113.46(18) yes . . .
C(35) N(10) C(36) 117.5(2) yes . . .
S(3) N(11) C(30) 106.5(2) yes . . .
S(3) N(12) C(31) 106.6(2) yes . . .
S(6) N(14) C(38) 6.2(5) yes . . .
S(5) N(15) C(39) 18.9(4) yes . . .
N(1) C(1) C(5) 123.7(2) yes . . .
N(1) C(1) C(12) 115.0(2) yes . . .
C(5) C(1) C(12) 121.3(2) yes . . .
N(1) C(2) C(3) 122.5(2) yes . . .
C(2) C(3) C(4) 119.8(2) yes . . .
C(3) C(4) C(5) 119.3(2) yes . . .
C(1) C(5) C(4) 117.5(2) yes . . .
C(1) C(5) C(6) 117.1(2) yes . . .
C(4) C(5) C(6) 125.4(2) yes . . .
N(3) C(6) C(5) 125.8(2) yes . . .
N(3) C(6) C(7) 112.9(2) yes . . .
C(5) C(6) C(7) 121.3(2) yes . . .
N(4) C(7) C(6) 114.4(2) yes . . .
N(4) C(7) C(8) 124.7(2) yes . . .
C(6) C(7) C(8) 120.9(2) yes . . .
C(7) C(8) C(9) 124.4(2) yes . . .
C(7) C(8) C(12) 117.2(2) yes . . .
C(9) C(8) C(12) 118.5(2) yes . . .
C(8) C(9) C(10) 118.9(2) yes . . .
C(9) C(10) C(11) 119.5(2) yes . . .
N(2) C(11) C(10) 122.6(2) yes . . .
N(2) C(12) C(1) 115.2(2) yes . . .
N(2) C(12) C(8) 122.6(2) yes . . .
C(1) C(12) C(8) 122.1(2) yes . . .
N(5) C(13) C(17) 122.7(2) yes . . .
N(5) C(13) C(24) 115.2(2) yes . . .
C(17) C(13) C(24) 122.1(2) yes . . .
N(5) C(14) C(15) 122.8(2) yes . . .
C(14) C(15) C(16) 120.1(3) yes . . .
C(15) C(16) C(17) 118.2(2) yes . . .
C(13) C(17) C(16) 118.7(2) yes . . .
C(13) C(17) C(18) 116.4(2) yes . . .
C(16) C(17) C(18) 124.9(2) yes . . .
N(7) C(18) C(17) 124.6(3) yes . . .
N(7) C(18) C(19) 114.2(2) yes . . .
C(17) C(18) C(19) 121.2(2) yes . . .
N(8) C(19) C(18) 113.4(2) yes . . .
N(8) C(19) C(20) 125.1(3) yes . . .
C(18) C(19) C(20) 121.5(2) yes . . .
C(19) C(20) C(21) 125.2(2) yes . . .
C(19) C(20) C(24) 116.5(2) yes . . .
C(21) C(20) C(24) 118.3(2) yes . . .
C(20) C(21) C(22) 119.1(2) yes . . .
C(21) C(22) C(23) 119.6(3) yes . . .
N(6) C(23) C(22) 122.7(2) yes . . .
N(6) C(24) C(13) 115.2(2) yes . . .
N(6) C(24) C(20) 122.5(2) yes . . .
C(13) C(24) C(20) 122.3(2) yes . . .
N(9) C(25) C(29) 123.2(2) yes . . .
N(9) C(25) C(36) 114.8(2) yes . . .
C(29) C(25) C(36) 122.0(2) yes . . .
N(9) C(26) C(27) 121.8(2) yes . . .
C(26) C(27) C(28) 120.7(2) yes . . .
C(27) C(28) C(29) 118.5(2) yes . . .
C(25) C(29) C(28) 118.1(2) yes . . .
C(25) C(29) C(30) 116.9(2) yes . . .
C(28) C(29) C(30) 125.0(2) yes . . .
N(11) C(30) C(29) 125.1(2) yes . . .
N(11) C(30) C(31) 113.8(2) yes . . .
C(29) C(30) C(31) 121.1(2) yes . . .
N(12) C(31) C(30) 113.4(2) yes . . .
N(12) C(31) C(32) 125.3(2) yes . . .
C(30) C(31) C(32) 121.3(2) yes . . .
C(31) C(32) C(33) 124.9(2) yes . . .
C(31) C(32) C(36) 117.0(2) yes . . .
C(33) C(32) C(36) 118.1(2) yes . . .
C(32) C(33) C(34) 118.7(2) yes . . .
C(33) C(34) C(35) 119.9(2) yes . . .
N(10) C(35) C(34) 122.6(2) yes . . .
N(10) C(36) C(25) 115.1(2) yes . . .
N(10) C(36) C(32) 123.1(2) yes . . .
C(25) C(36) C(32) 121.7(2) yes . . .
S(4) C(37) N(13) 178.8(2) yes . . .
S(5) C(38) S(6) 172.9(10) yes . . .
S(5) C(38) N(14) 169.2(7) yes . . .
S(5) C(38) C(39) 9.7(3) yes . . .
S(6) C(38) N(14) 7.7(6) yes . . .
S(6) C(38) C(39) 170.1(12) yes . . .
N(14) C(38) C(39) 162.6(9) yes . . .
S(5) C(39) S(6) 156.0(9) yes . . .
S(5) C(39) N(15) 25.0(5) yes . . .
S(5) C(39) C(38) 153.7(10) yes . . .
S(6) C(39) N(15) 178.9(5) yes . . .
S(6) C(39) C(38) 3.3(4) yes . . .
N(15) C(39) C(38) 177.0(8) yes . . .
N(1) C(2) H(1) 118.8 no . . .
C(3) C(2) H(1) 118.8 no . . .
C(2) C(3) H(2) 120.1 no . . .
C(4) C(3) H(2) 120.1 no . . .
C(3) C(4) H(3) 120.4 no . . .
C(5) C(4) H(3) 120.3 no . . .
C(8) C(9) H(4) 120.5 no . . .
C(10) C(9) H(4) 120.5 no . . .
C(9) C(10) H(5) 120.3 no . . .
C(11) C(10) H(5) 120.3 no . . .
N(2) C(11) H(6) 118.7 no . . .
C(10) C(11) H(6) 118.7 no . . .
N(5) C(14) H(7) 118.6 no . . .
C(15) C(14) H(7) 118.6 no . . .
C(14) C(15) H(8) 120.0 no . . .
C(16) C(15) H(8) 120.0 no . . .
C(15) C(16) H(9) 120.9 no . . .
C(17) C(16) H(9) 120.9 no . . .
C(20) C(21) H(10) 120.4 no . . .
C(22) C(21) H(10) 120.4 no . . .
C(21) C(22) H(11) 120.2 no . . .
C(23) C(22) H(11) 120.2 no . . .
N(6) C(23) H(12) 118.7 no . . .
C(22) C(23) H(12) 118.7 no . . .
N(9) C(26) H(13) 119.1 no . . .
C(27) C(26) H(13) 119.1 no . . .
C(26) C(27) H(14) 119.6 no . . .
C(28) C(27) H(14) 119.6 no . . .
C(27) C(28) H(15) 120.8 no . . .
C(29) C(28) H(15) 120.8 no . . .
C(32) C(33) H(16) 120.6 no . . .
C(34) C(33) H(16) 120.7 no . . .
C(33) C(34) H(17) 120.0 no . . .
C(35) C(34) H(17) 120.1 no . . .
N(10) C(35) H(18) 118.7 no . . .
C(34) C(35) H(18) 118.7 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N(1) Fe(1) N(2) C(11) -179.2(2) ? . . . .
N(1) Fe(1) N(2) C(12) 1.53(19) ? . . . .
N(2) Fe(1) N(1) C(1) -1.25(19) ? . . . .
N(2) Fe(1) N(1) C(2) 177.8(2) ? . . . .
N(1) Fe(1) N(5) C(13) 172.27(19) ? . . . .
N(1) Fe(1) N(5) C(14) -0.6(2) ? . . . .
N(5) Fe(1) N(1) C(1) -89.23(19) ? . . . .
N(5) Fe(1) N(1) C(2) 89.8(2) ? . . . .
N(1) Fe(1) N(6) C(23) 147.4(8) ? . . . .
N(1) Fe(1) N(6) C(24) -32.2(10) ? . . . .
N(6) Fe(1) N(1) C(1) -55.1(10) ? . . . .
N(6) Fe(1) N(1) C(2) 123.9(8) ? . . . .
N(1) Fe(1) N(9) C(25) -88.1(2) ? . . . .
N(1) Fe(1) N(9) C(26) 95.3(2) ? . . . .
N(9) Fe(1) N(1) C(1) 173.56(19) ? . . . .
N(9) Fe(1) N(1) C(2) -7.4(2) ? . . . .
N(1) Fe(1) N(10) C(35) -81.2(2) ? . . . .
N(1) Fe(1) N(10) C(36) 93.7(2) ? . . . .
N(10) Fe(1) N(1) C(1) 91.26(19) ? . . . .
N(10) Fe(1) N(1) C(2) -89.7(2) ? . . . .
N(2) Fe(1) N(5) C(13) 89.5(2) ? . . . .
N(2) Fe(1) N(5) C(14) -83.4(2) ? . . . .
N(5) Fe(1) N(2) C(11) -86.3(2) ? . . . .
N(5) Fe(1) N(2) C(12) 94.4(2) ? . . . .
N(2) Fe(1) N(6) C(23) 94.0(2) ? . . . .
N(2) Fe(1) N(6) C(24) -85.58(19) ? . . . .
N(6) Fe(1) N(2) C(11) -3.9(2) ? . . . .
N(6) Fe(1) N(2) C(12) 176.76(19) ? . . . .
N(2) Fe(1) N(9) C(25) -21.8(12) ? . . . .
N(2) Fe(1) N(9) C(26) 161.6(9) ? . . . .
N(9) Fe(1) N(2) C(11) 114.0(10) ? . . . .
N(9) Fe(1) N(2) C(12) -65.3(11) ? . . . .
N(2) Fe(1) N(10) C(35) 1.7(2) ? . . . .
N(2) Fe(1) N(10) C(36) 176.6(2) ? . . . .
N(10) Fe(1) N(2) C(11) 92.3(2) ? . . . .
N(10) Fe(1) N(2) C(12) -87.0(2) ? . . . .
N(5) Fe(1) N(6) C(23) -178.2(2) ? . . . .
N(5) Fe(1) N(6) C(24) 2.25(18) ? . . . .
N(6) Fe(1) N(5) C(13) -4.39(19) ? . . . .
N(6) Fe(1) N(5) C(14) -177.3(2) ? . . . .
N(5) Fe(1) N(9) C(25) 178.6(2) ? . . . .
N(5) Fe(1) N(9) C(26) 2.0(2) ? . . . .
N(9) Fe(1) N(5) C(13) -92.5(2) ? . . . .
N(9) Fe(1) N(5) C(14) 94.6(2) ? . . . .
N(5) Fe(1) N(10) C(35) 117(3) ? . . . .
N(5) Fe(1) N(10) C(36) -68(3) ? . . . .
N(10) Fe(1) N(5) C(13) -26(3) ? . . . .
N(10) Fe(1) N(5) C(14) 162(3) ? . . . .
N(6) Fe(1) N(9) C(25) 96.3(2) ? . . . .
N(6) Fe(1) N(9) C(26) -80.2(2) ? . . . .
N(9) Fe(1) N(6) C(23) -81.1(2) ? . . . .
N(9) Fe(1) N(6) C(24) 99.39(19) ? . . . .
N(6) Fe(1) N(10) C(35) 95.6(2) ? . . . .
N(6) Fe(1) N(10) C(36) -89.6(2) ? . . . .
N(10) Fe(1) N(6) C(23) 1.2(2) ? . . . .
N(10) Fe(1) N(6) C(24) -178.33(19) ? . . . .
N(9) Fe(1) N(10) C(35) -176.2(2) ? . . . .
N(9) Fe(1) N(10) C(36) -1.3(2) ? . . . .
N(10) Fe(1) N(9) C(25) 0.06(16) ? . . . .
N(10) Fe(1) N(9) C(26) -176.5(2) ? . . . .
N(3) S(1) N(4) C(7) -1.1(2) ? . . . .
N(4) S(1) N(3) C(6) 0.1(2) ? . . . .
N(7) S(2) N(8) C(19) 0.0(2) ? . . . .
N(8) S(2) N(7) C(18) -0.7(2) ? . . . .
N(11) S(3) N(12) C(31) 1.3(2) ? . . . .
N(12) S(3) N(11) C(30) -0.8(2) ? . . . .
S(6) S(5) N(15) C(39) -0.5(10) ? . . . .
N(15) S(5) S(6) N(14) 49(3) ? . . . .
N(15) S(5) S(6) C(38) -64(8) ? . . . .
N(15) S(5) S(6) C(39) 1(2) ? . . . .
S(6) S(5) C(38) N(14) -46(7) ? . . . .
S(6) S(5) C(38) C(39) -110(9) ? . . . .
C(38) S(5) S(6) N(14) 114(9) ? . . . .
C(38) S(5) S(6) C(39) 65(8) ? . . . .
S(6) S(5) C(39) N(15) 179.3(15) ? . . . .
S(6) S(5) C(39) C(38) 5.5(9) ? . . . .
C(39) S(5) S(6) N(14) 48(3) ? . . . .
C(39) S(5) S(6) C(38) -65(8) ? . . . .
N(15) S(5) C(38) S(6) 119(8) ? . . . .
N(15) S(5) C(38) N(14) 73(4) ? . . . .
N(15) S(5) C(38) C(39) 9(2) ? . . . .
C(38) S(5) N(15) C(39) -3.8(11) ? . . . .
N(15) S(5) C(39) S(6) -179.3(15) ? . . . .
N(15) S(5) C(39) C(38) -173.8(19) ? . . . .
C(38) S(5) C(39) S(6) -5.5(9) ? . . . .
C(38) S(5) C(39) N(15) 173.8(19) ? . . . .
C(39) S(5) C(38) S(6) 110(9) ? . . . .
C(39) S(5) C(38) N(14) 64(4) ? . . . .
S(5) S(6) N(14) C(38) -21(3) ? . . . .
S(5) S(6) C(38) N(14) 87(9) ? . . . .
S(5) S(6) C(38) C(39) 67(9) ? . . . .
S(5) S(6) C(39) N(15) -163(36) ? . . . .
S(5) S(6) C(39) C(38) -48(6) ? . . . .
N(14) S(6) C(38) S(5) -87(9) ? . . . .
N(14) S(6) C(38) C(39) -19(10) ? . . . .
N(14) S(6) C(39) S(5) -146(2) ? . . . .
N(14) S(6) C(39) N(15) 51(38) ? . . . .
N(14) S(6) C(39) C(38) 167(7) ? . . . .
C(39) S(6) N(14) C(38) -6(3) ? . . . .
C(38) S(6) C(39) S(5) 48(6) ? . . . .
C(38) S(6) C(39) N(15) -116(39) ? . . . .
C(39) S(6) C(38) S(5) -67(9) ? . . . .
C(39) S(6) C(38) N(14) 19(10) ? . . . .
Fe(1) N(1) C(1) C(5) 179.8(2) ? . . . .
Fe(1) N(1) C(1) C(12) 0.8(3) ? . . . .
Fe(1) N(1) C(2) C(3) -178.1(2) ? . . . .
C(1) N(1) C(2) C(3) 1.0(4) ? . . . .
C(2) N(1) C(1) C(5) 0.6(4) ? . . . .
C(2) N(1) C(1) C(12) -178.4(2) ? . . . .
Fe(1) N(2) C(11) C(10) -175.9(2) ? . . . .
Fe(1) N(2) C(12) C(1) -1.5(3) ? . . . .
Fe(1) N(2) C(12) C(8) 176.9(2) ? . . . .
C(11) N(2) C(12) C(1) 179.1(2) ? . . . .
C(11) N(2) C(12) C(8) -2.5(4) ? . . . .
C(12) N(2) C(11) C(10) 3.4(4) ? . . . .
S(1) N(3) C(6) C(5) -177.5(2) ? . . . .
S(1) N(3) C(6) C(7) 0.8(3) ? . . . .
S(1) N(4) C(7) C(6) 1.6(3) ? . . . .
S(1) N(4) C(7) C(8) -179.7(2) ? . . . .
Fe(1) N(5) C(13) C(17) -173.9(2) ? . . . .
Fe(1) N(5) C(13) C(24) 5.7(3) ? . . . .
Fe(1) N(5) C(14) C(15) 171.4(2) ? . . . .
C(13) N(5) C(14) C(15) -1.2(4) ? . . . .
C(14) N(5) C(13) C(17) -0.1(3) ? . . . .
C(14) N(5) C(13) C(24) 179.4(2) ? . . . .
Fe(1) N(6) C(23) C(22) -178.8(2) ? . . . .
Fe(1) N(6) C(24) C(13) 0.2(2) ? . . . .
Fe(1) N(6) C(24) C(20) 178.9(2) ? . . . .
C(23) N(6) C(24) C(13) -179.4(2) ? . . . .
C(23) N(6) C(24) C(20) -0.7(4) ? . . . .
C(24) N(6) C(23) C(22) 0.7(4) ? . . . .
S(2) N(7) C(18) C(17) -178.3(2) ? . . . .
S(2) N(7) C(18) C(19) 1.1(3) ? . . . .
S(2) N(8) C(19) C(18) 0.6(3) ? . . . .
S(2) N(8) C(19) C(20) -178.8(2) ? . . . .
Fe(1) N(9) C(25) C(29) -179.6(2) ? . . . .
Fe(1) N(9) C(25) C(36) 1.1(3) ? . . . .
Fe(1) N(9) C(26) C(27) 176.6(2) ? . . . .
C(25) N(9) C(26) C(27) 0.2(3) ? . . . .
C(26) N(9) C(25) C(29) -2.7(4) ? . . . .
C(26) N(9) C(25) C(36) 178.1(2) ? . . . .
Fe(1) N(10) C(35) C(34) 173.5(2) ? . . . .
Fe(1) N(10) C(36) C(25) 2.3(3) ? . . . .
Fe(1) N(10) C(36) C(32) -176.6(2) ? . . . .
C(35) N(10) C(36) C(25) 177.8(2) ? . . . .
C(35) N(10) C(36) C(32) -1.1(4) ? . . . .
C(36) N(10) C(35) C(34) -1.2(4) ? . . . .
S(3) N(11) C(30) C(29) -177.3(2) ? . . . .
S(3) N(11) C(30) C(31) 0.1(2) ? . . . .
S(3) N(12) C(31) C(30) -1.4(3) ? . . . .
S(3) N(12) C(31) C(32) 178.1(2) ? . . . .
S(6) N(14) C(38) S(5) 139(6) ? . . . .
S(6) N(14) C(38) C(39) 169(5) ? . . . .
S(5) N(15) C(39) S(6) 164(35) ? . . . .
S(5) N(15) C(39) C(38) 67(14) ? . . . .
N(1) C(1) C(5) C(4) -1.7(4) ? . . . .
N(1) C(1) C(5) C(6) 178.8(2) ? . . . .
N(1) C(1) C(12) N(2) 0.5(3) ? . . . .
N(1) C(1) C(12) C(8) -177.9(2) ? . . . .
C(5) C(1) C(12) N(2) -178.5(2) ? . . . .
C(5) C(1) C(12) C(8) 3.0(4) ? . . . .
C(12) C(1) C(5) C(4) 177.3(2) ? . . . .
C(12) C(1) C(5) C(6) -2.2(4) ? . . . .
N(1) C(2) C(3) C(4) -1.4(4) ? . . . .
C(2) C(3) C(4) C(5) 0.2(4) ? . . . .
C(3) C(4) C(5) C(1) 1.2(4) ? . . . .
C(3) C(4) C(5) C(6) -179.4(2) ? . . . .
C(1) C(5) C(6) N(3) 179.9(2) ? . . . .
C(1) C(5) C(6) C(7) 1.8(4) ? . . . .
C(4) C(5) C(6) N(3) 0.5(5) ? . . . .
C(4) C(5) C(6) C(7) -177.7(2) ? . . . .
N(3) C(6) C(7) N(4) -1.7(3) ? . . . .
N(3) C(6) C(7) C(8) 179.6(2) ? . . . .
C(5) C(6) C(7) N(4) 176.7(2) ? . . . .
C(5) C(6) C(7) C(8) -2.0(4) ? . . . .
N(4) C(7) C(8) C(9) 4.1(4) ? . . . .
N(4) C(7) C(8) C(12) -176.0(2) ? . . . .
C(6) C(7) C(8) C(9) -177.3(2) ? . . . .
C(6) C(7) C(8) C(12) 2.6(4) ? . . . .
C(7) C(8) C(9) C(10) -175.4(2) ? . . . .
C(7) C(8) C(12) N(2) 178.6(2) ? . . . .
C(7) C(8) C(12) C(1) -3.1(4) ? . . . .
C(9) C(8) C(12) N(2) -1.5(4) ? . . . .
C(9) C(8) C(12) C(1) 176.8(2) ? . . . .
C(12) C(8) C(9) C(10) 4.7(4) ? . . . .
C(8) C(9) C(10) C(11) -3.9(4) ? . . . .
C(9) C(10) C(11) N(2) -0.2(4) ? . . . .
N(5) C(13) C(17) C(16) 1.2(4) ? . . . .
N(5) C(13) C(17) C(18) -178.4(2) ? . . . .
N(5) C(13) C(24) N(6) -3.9(3) ? . . . .
N(5) C(13) C(24) C(20) 177.4(2) ? . . . .
C(17) C(13) C(24) N(6) 175.7(2) ? . . . .
C(17) C(13) C(24) C(20) -3.0(4) ? . . . .
C(24) C(13) C(17) C(16) -178.3(2) ? . . . .
C(24) C(13) C(17) C(18) 2.0(4) ? . . . .
N(5) C(14) C(15) C(16) 1.4(4) ? . . . .
C(14) C(15) C(16) C(17) -0.2(4) ? . . . .
C(15) C(16) C(17) C(13) -1.0(4) ? . . . .
C(15) C(16) C(17) C(18) 178.7(2) ? . . . .
C(13) C(17) C(18) N(7) 179.9(2) ? . . . .
C(13) C(17) C(18) C(19) 0.6(4) ? . . . .
C(16) C(17) C(18) N(7) 0.2(4) ? . . . .
C(16) C(17) C(18) C(19) -179.1(2) ? . . . .
N(7) C(18) C(19) N(8) -1.1(3) ? . . . .
N(7) C(18) C(19) C(20) 178.2(2) ? . . . .
C(17) C(18) C(19) N(8) 178.2(2) ? . . . .
C(17) C(18) C(19) C(20) -2.4(4) ? . . . .
N(8) C(19) C(20) C(21) 3.3(5) ? . . . .
N(8) C(19) C(20) C(24) -179.3(2) ? . . . .
C(18) C(19) C(20) C(21) -176.0(2) ? . . . .
C(18) C(19) C(20) C(24) 1.4(4) ? . . . .
C(19) C(20) C(21) C(22) 177.8(2) ? . . . .
C(19) C(20) C(24) N(6) -177.4(2) ? . . . .
C(19) C(20) C(24) C(13) 1.2(4) ? . . . .
C(21) C(20) C(24) N(6) 0.2(4) ? . . . .
C(21) C(20) C(24) C(13) 178.8(2) ? . . . .
C(24) C(20) C(21) C(22) 0.3(4) ? . . . .
C(20) C(21) C(22) C(23) -0.4(4) ? . . . .
C(21) C(22) C(23) N(6) -0.2(4) ? . . . .
N(9) C(25) C(29) C(28) 3.6(4) ? . . . .
N(9) C(25) C(29) C(30) -177.8(2) ? . . . .
N(9) C(25) C(36) N(10) -2.3(3) ? . . . .
N(9) C(25) C(36) C(32) 176.7(2) ? . . . .
C(29) C(25) C(36) N(10) 178.4(2) ? . . . .
C(29) C(25) C(36) C(32) -2.6(4) ? . . . .
C(36) C(25) C(29) C(28) -177.2(2) ? . . . .
C(36) C(25) C(29) C(30) 1.4(4) ? . . . .
N(9) C(26) C(27) C(28) 1.3(4) ? . . . .
C(26) C(27) C(28) C(29) -0.3(4) ? . . . .
C(27) C(28) C(29) C(25) -2.0(4) ? . . . .
C(27) C(28) C(29) C(30) 179.5(2) ? . . . .
C(25) C(29) C(30) N(11) 177.5(2) ? . . . .
C(25) C(29) C(30) C(31) 0.4(4) ? . . . .
C(28) C(29) C(30) N(11) -3.9(5) ? . . . .
C(28) C(29) C(30) C(31) 178.9(2) ? . . . .
N(11) C(30) C(31) N(12) 0.9(4) ? . . . .
N(11) C(30) C(31) C(32) -178.6(2) ? . . . .
C(29) C(30) C(31) N(12) 178.4(2) ? . . . .
C(29) C(30) C(31) C(32) -1.2(4) ? . . . .
N(12) C(31) C(32) C(33) -2.3(5) ? . . . .
N(12) C(31) C(32) C(36) -179.4(3) ? . . . .
C(30) C(31) C(32) C(33) 177.1(3) ? . . . .
C(30) C(31) C(32) C(36) 0.1(3) ? . . . .
C(31) C(32) C(33) C(34) 179.7(3) ? . . . .
C(31) C(32) C(36) N(10) -179.4(2) ? . . . .
C(31) C(32) C(36) C(25) 1.7(4) ? . . . .
C(33) C(32) C(36) N(10) 3.4(4) ? . . . .
C(33) C(32) C(36) C(25) -175.5(2) ? . . . .
C(36) C(32) C(33) C(34) -3.2(4) ? . . . .
C(32) C(33) C(34) C(35) 1.1(4) ? . . . .
C(33) C(34) C(35) N(10) 1.2(5) ? . . . .
S(5) C(38) C(39) S(6) 137(6) ? . . . .
S(5) C(38) C(39) N(15) -61(14) ? . . . .
S(6) C(38) C(39) S(5) -137(6) ? . . . .
S(6) C(38) C(39) N(15) 161(12) ? . . . .
N(14) C(38) C(39) S(5) -146(2) ? . . . .
N(14) C(38) C(39) S(6) -9(4) ? . . . .
N(14) C(38) C(39) N(15) 153(13) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S(1) S(4) 3.4598(12) ? . 2_677
S(1) N(11) 3.271(3) ? . 2_667
S(1) N(14) 3.543(8) ? . 2_666
S(1) C(30) 3.321(2) ? . 2_667
S(2) N(12) 3.556(3) ? . 2_566
S(2) C(10) 3.509(3) ? . 2_576
S(3) N(13) 2.993(3) ? . 1_545
S(3) C(5) 3.594(3) ? . 1_545
S(3) C(6) 3.548(3) ? . 1_545
S(3) C(37) 3.404(2) ? . 1_545
S(4) S(1) 3.4598(12) ? . 2_677
S(4) C(11) 3.540(2) ? . 1_556
S(4) C(33) 3.591(3) ? . 2_667
S(5) S(6) 2.129(4) ? . .
S(5) N(14) 2.754(9) ? . .
S(5) C(7) 3.573(4) ? . 2_666
S(5) C(8) 3.341(4) ? . 2_666
S(5) C(9) 3.388(4) ? . 2_666
S(5) C(22) 3.510(4) ? . .
S(5) C(23) 3.515(4) ? . .
S(6) S(5) 2.129(4) ? . .
S(6) N(4) 3.550(3) ? . 2_666
S(6) N(14) 0.643(9) ? . .
S(6) N(15) 2.872(8) ? . .
S(6) C(7) 3.546(3) ? . 2_666
S(6) C(17) 3.489(3) ? . 2_566
S(6) C(26) 3.564(3) ? . 2_566
S(6) C(38) 0.512(8) ? . .
S(6) C(39) 1.550(8) ? . .
N(3) C(29) 3.428(3) ? . 2_667
N(3) C(30) 3.152(4) ? . 2_667
N(3) C(31) 3.129(4) ? . 2_667
N(3) C(32) 3.406(3) ? . 2_667
N(4) S(6) 3.550(3) ? . 2_666
N(4) N(12) 3.517(3) ? . 1_565
N(4) C(38) 3.568(7) ? . 2_666
N(7) C(10) 3.446(4) ? . 2_576
N(7) C(11) 3.443(4) ? . 2_576
N(7) C(17) 3.569(4) ? . 2_576
N(8) N(11) 3.503(3) ? . 2_566
N(8) C(30) 3.190(4) ? . 2_566
N(8) C(31) 3.349(4) ? . 2_566
N(11) S(1) 3.271(3) ? . 2_667
N(11) N(8) 3.503(3) ? . 2_566
N(11) N(13) 3.327(3) ? . 1_545
N(11) C(37) 3.526(3) ? . 1_545
N(12) S(2) 3.556(3) ? . 2_566
N(12) N(4) 3.517(3) ? . 1_545
N(12) C(7) 3.443(4) ? . 1_545
N(13) S(3) 2.993(3) ? . 1_565
N(13) N(11) 3.327(3) ? . 1_565
N(13) C(2) 3.569(4) ? . .
N(13) C(3) 3.288(4) ? . .
N(13) C(4) 3.455(4) ? . .
N(13) C(14) 3.243(4) ? . .
N(13) C(15) 3.559(4) ? . .
N(13) C(27) 3.232(4) ? . 2_567
N(13) C(28) 3.241(4) ? . 2_567
N(14) S(1) 3.543(8) ? . 2_666
N(14) S(5) 2.754(9) ? . .
N(14) S(6) 0.643(9) ? . .
N(14) N(15) 3.481(12) ? . .
N(14) C(2) 3.457(8) ? . 1_554
N(14) C(3) 3.558(8) ? . 1_554
N(14) C(17) 3.556(8) ? . 2_566
N(14) C(26) 3.323(7) ? . 2_566
N(14) C(39) 2.164(12) ? . .
N(15) S(6) 2.872(8) ? . .
N(15) N(14) 3.481(12) ? . .
N(15) C(8) 3.384(8) ? . 2_666
N(15) C(9) 3.324(7) ? . 2_666
N(15) C(22) 3.561(7) ? . .
N(15) C(23) 3.297(8) ? . .
N(15) C(34) 3.494(8) ? . 2_666
N(15) C(35) 3.269(8) ? . 2_666
N(15) C(38) 2.364(11) ? . .
C(2) N(13) 3.569(4) ? . .
C(2) N(14) 3.457(8) ? . 1_556
C(2) C(4) 3.441(3) ? . 2_667
C(3) N(13) 3.288(4) ? . .
C(3) N(14) 3.558(8) ? . 1_556
C(3) C(4) 3.394(4) ? . 2_667
C(3) C(5) 3.370(4) ? . 2_667
C(4) N(13) 3.455(4) ? . .
C(4) C(2) 3.441(3) ? . 2_667
C(4) C(3) 3.394(4) ? . 2_667
C(4) C(4) 3.589(4) ? . 2_667
C(5) S(3) 3.594(3) ? . 1_565
C(5) C(3) 3.370(4) ? . 2_667
C(6) S(3) 3.548(3) ? . 1_565
C(7) S(5) 3.573(4) ? . 2_666
C(7) S(6) 3.546(3) ? . 2_666
C(7) N(12) 3.443(4) ? . 1_565
C(7) C(38) 3.480(7) ? . 2_666
C(7) C(39) 3.457(7) ? . 2_666
C(8) S(5) 3.341(4) ? . 2_666
C(8) N(15) 3.384(8) ? . 2_666
C(8) C(39) 3.454(7) ? . 2_666
C(9) S(5) 3.388(4) ? . 2_666
C(9) N(15) 3.324(7) ? . 2_666
C(9) C(9) 3.280(3) ? . 2_676
C(10) S(2) 3.509(3) ? . 2_576
C(10) N(7) 3.446(4) ? . 2_576
C(10) C(33) 3.498(4) ? . 2_666
C(11) S(4) 3.540(2) ? . 1_554
C(11) N(7) 3.443(4) ? . 2_576
C(14) N(13) 3.243(4) ? . .
C(15) N(13) 3.559(4) ? . .
C(17) S(6) 3.489(3) ? . 2_566
C(17) N(7) 3.569(4) ? . 2_576
C(17) N(14) 3.556(8) ? . 2_566
C(21) C(22) 3.538(4) ? . 2_566
C(21) C(23) 3.549(4) ? . 2_566
C(22) S(5) 3.510(4) ? . .
C(22) N(15) 3.561(7) ? . .
C(22) C(21) 3.538(4) ? . 2_566
C(22) C(22) 3.527(4) ? . 2_566
C(22) C(39) 3.472(7) ? . .
C(23) S(5) 3.515(4) ? . .
C(23) N(15) 3.297(8) ? . .
C(23) C(21) 3.549(4) ? . 2_566
C(26) S(6) 3.564(3) ? . 2_566
C(26) N(14) 3.323(7) ? . 2_566
C(27) N(13) 3.232(4) ? . 2_567
C(28) N(13) 3.241(4) ? . 2_567
C(29) N(3) 3.428(3) ? . 2_667
C(30) S(1) 3.321(2) ? . 2_667
C(30) N(3) 3.152(4) ? . 2_667
C(30) N(8) 3.190(4) ? . 2_566
C(31) N(3) 3.129(4) ? . 2_667
C(31) N(8) 3.349(4) ? . 2_566
C(32) N(3) 3.406(3) ? . 2_667
C(33) S(4) 3.591(3) ? . 2_667
C(33) C(10) 3.498(4) ? . 2_666
C(34) N(15) 3.494(8) ? . 2_666
C(35) N(15) 3.269(8) ? . 2_666
C(37) S(3) 3.404(2) ? . 1_565
C(37) N(11) 3.526(3) ? . 1_565
C(38) S(6) 0.512(8) ? . .
C(38) N(4) 3.568(7) ? . 2_666
C(38) N(15) 2.364(11) ? . .
C(38) C(7) 3.480(7) ? . 2_666
C(39) S(6) 1.550(8) ? . .
C(39) N(14) 2.164(12) ? . .
C(39) C(7) 3.457(7) ? . 2_666
C(39) C(8) 3.454(7) ? . 2_666
C(39) C(22) 3.472(7) ? . .
S(1) H(9) 3.452 ? . 1_655
S(2) H(4) 3.168 ? . 1_455
S(3) H(7) 3.369 ? . 1_545
S(3) H(8) 3.483 ? . 1_545
S(4) H(5) 3.215 ? . 1_556
S(4) H(6) 2.773 ? . 1_556
S(4) H(9) 2.694 ? . 2_577
S(4) H(16) 2.862 ? . 2_667
S(4) H(17) 3.348 ? . 2_667
S(5) H(2) 3.279 ? . 1_554
S(5) H(4) 3.428 ? . 2_666
S(5) H(11) 2.868 ? . .
S(5) H(12) 2.858 ? . .
S(5) H(17) 3.570 ? . 2_666
S(5) H(18) 3.171 ? . 2_666
S(6) H(1) 3.180 ? . 1_554
S(6) H(2) 2.924 ? . 1_554
S(6) H(11) 3.026 ? . .
S(6) H(13) 2.869 ? . 2_566
S(6) H(14) 3.555 ? . 2_566
N(1) H(3) 3.426 ? . 2_667
N(3) H(1) 3.542 ? . 2_667
N(4) H(5) 2.786 ? . 2_676
N(7) H(4) 3.511 ? . 1_455
N(7) H(5) 3.440 ? . 2_576
N(7) H(6) 3.423 ? . 2_576
N(9) H(10) 3.286 ? . 2_566
N(10) H(3) 3.041 ? . 2_667
N(11) H(8) 2.964 ? . 1_545
N(13) H(2) 3.498 ? . .
N(13) H(7) 2.440 ? . .
N(13) H(8) 3.105 ? . .
N(13) H(14) 2.657 ? . 2_567
N(13) H(15) 2.693 ? . 2_567
N(14) H(1) 2.749 ? . 1_554
N(14) H(2) 2.972 ? . 1_554
N(14) H(11) 3.416 ? . .
N(14) H(13) 2.559 ? . 2_566
N(14) H(14) 3.292 ? . 2_566
N(15) H(2) 3.418 ? . 1_554
N(15) H(4) 3.510 ? . 2_666
N(15) H(11) 3.088 ? . .
N(15) H(12) 2.529 ? . .
N(15) H(17) 3.007 ? . 2_666
N(15) H(18) 2.534 ? . 2_666
C(1) H(2) 3.506 ? . 2_667
C(2) H(3) 3.341 ? . 2_667
C(2) H(14) 3.275 ? . 2_567
C(5) H(2) 3.325 ? . 2_667
C(9) H(4) 2.648 ? . 2_676
C(9) H(5) 3.435 ? . 2_676
C(10) H(4) 2.938 ? . 2_676
C(10) H(16) 2.992 ? . 2_666
C(11) H(16) 3.498 ? . 2_666
C(11) H(17) 3.343 ? . 2_666
C(14) H(14) 3.277 ? . 2_567
C(14) H(15) 3.451 ? . 2_567
C(15) H(15) 3.064 ? . 2_567
C(19) H(9) 3.592 ? . 2_576
C(20) H(11) 3.558 ? . 2_566
C(23) H(10) 3.488 ? . 2_566
C(23) H(17) 3.414 ? . 2_666
C(25) H(10) 3.026 ? . 2_566
C(26) H(10) 3.277 ? . 2_566
C(26) H(11) 3.435 ? . 2_566
C(27) H(7) 3.467 ? . 2_567
C(27) H(10) 3.059 ? . 2_566
C(27) H(11) 3.465 ? . 2_566
C(27) H(13) 3.540 ? . 2_567
C(28) H(8) 3.334 ? . 2_567
C(28) H(10) 2.848 ? . 2_566
C(29) H(10) 2.847 ? . 2_566
C(30) H(10) 3.598 ? . 2_566
C(32) H(3) 2.910 ? . 2_667
C(33) H(3) 2.840 ? . 2_667
C(33) H(5) 3.037 ? . 2_666
C(34) H(2) 3.488 ? . 2_667
C(34) H(3) 2.886 ? . 2_667
C(34) H(18) 3.520 ? . 2_666
C(35) H(2) 3.496 ? . 2_667
C(35) H(3) 2.988 ? . 2_667
C(36) H(3) 2.960 ? . 2_667
C(37) H(7) 3.592 ? . .
C(37) H(14) 3.345 ? . 2_567
C(37) H(15) 3.081 ? . 2_567
C(37) H(16) 3.430 ? . 2_667
C(38) H(1) 3.485 ? . 1_554
C(38) H(2) 2.865 ? . 1_554
C(38) H(11) 2.802 ? . .
C(38) H(13) 3.230 ? . 2_566
C(39) H(2) 2.873 ? . 1_554
C(39) H(11) 2.710 ? . .
C(39) H(12) 3.180 ? . .
C(39) H(18) 3.432 ? . 2_666
H(1) S(6) 3.180 ? . 1_556
H(1) N(3) 3.542 ? . 2_667
H(1) N(14) 2.749 ? . 1_556
H(1) C(38) 3.485 ? . 1_556
H(1) H(3) 3.565 ? . 2_667
H(1) H(14) 2.943 ? . 2_567
H(2) S(5) 3.279 ? . 1_556
H(2) S(6) 2.924 ? . 1_556
H(2) N(13) 3.498 ? . .
H(2) N(14) 2.972 ? . 1_556
H(2) N(15) 3.418 ? . 1_556
H(2) C(1) 3.506 ? . 2_667
H(2) C(5) 3.325 ? . 2_667
H(2) C(34) 3.488 ? . 2_667
H(2) C(35) 3.496 ? . 2_667
H(2) C(38) 2.865 ? . 1_556
H(2) C(39) 2.873 ? . 1_556
H(2) H(17) 3.466 ? . 2_667
H(2) H(18) 3.488 ? . 2_667
H(3) N(1) 3.426 ? . 2_667
H(3) N(10) 3.041 ? . 2_667
H(3) C(2) 3.341 ? . 2_667
H(3) C(32) 2.910 ? . 2_667
H(3) C(33) 2.840 ? . 2_667
H(3) C(34) 2.886 ? . 2_667
H(3) C(35) 2.988 ? . 2_667
H(3) C(36) 2.960 ? . 2_667
H(3) H(1) 3.565 ? . 2_667
H(3) H(16) 3.332 ? . 2_667
H(3) H(17) 3.411 ? . 2_667
H(3) H(18) 3.566 ? . 2_667
H(4) S(2) 3.168 ? . 1_655
H(4) S(5) 3.428 ? . 2_666
H(4) N(7) 3.511 ? . 1_655
H(4) N(15) 3.510 ? . 2_666
H(4) C(9) 2.648 ? . 2_676
H(4) C(10) 2.938 ? . 2_676
H(4) H(4) 2.252 ? . 2_676
H(4) H(5) 2.759 ? . 2_676
H(5) S(4) 3.215 ? . 1_554
H(5) N(4) 2.786 ? . 2_676
H(5) N(7) 3.440 ? . 2_576
H(5) C(9) 3.435 ? . 2_676
H(5) C(33) 3.037 ? . 2_666
H(5) H(4) 2.759 ? . 2_676
H(5) H(16) 2.357 ? . 2_666
H(6) S(4) 2.773 ? . 1_554
H(6) N(7) 3.423 ? . 2_576
H(6) H(16) 3.310 ? . 2_666
H(6) H(17) 2.955 ? . 2_666
H(7) S(3) 3.369 ? . 1_565
H(7) N(13) 2.440 ? . .
H(7) C(27) 3.467 ? . 2_567
H(7) C(37) 3.592 ? . .
H(7) H(14) 2.773 ? . 2_567
H(7) H(15) 3.246 ? . 2_567
H(8) S(3) 3.483 ? . 1_565
H(8) N(11) 2.964 ? . 1_565
H(8) N(13) 3.105 ? . .
H(8) C(28) 3.334 ? . 2_567
H(8) H(15) 2.546 ? . 2_567
H(9) S(1) 3.452 ? . 1_455
H(9) S(4) 2.694 ? . 2_577
H(9) C(19) 3.592 ? . 2_576
H(10) N(9) 3.286 ? . 2_566
H(10) C(23) 3.488 ? . 2_566
H(10) C(25) 3.026 ? . 2_566
H(10) C(26) 3.277 ? . 2_566
H(10) C(27) 3.059 ? . 2_566
H(10) C(28) 2.848 ? . 2_566
H(10) C(29) 2.847 ? . 2_566
H(10) C(30) 3.598 ? . 2_566
H(10) H(12) 3.477 ? . 2_566
H(10) H(14) 3.582 ? . 2_566
H(10) H(15) 3.279 ? . 2_566
H(11) S(5) 2.868 ? . .
H(11) S(6) 3.026 ? . .
H(11) N(14) 3.416 ? . .
H(11) N(15) 3.088 ? . .
H(11) C(20) 3.558 ? . 2_566
H(11) C(26) 3.435 ? . 2_566
H(11) C(27) 3.465 ? . 2_566
H(11) C(38) 2.802 ? . .
H(11) C(39) 2.710 ? . .
H(11) H(13) 3.490 ? . 2_566
H(11) H(14) 3.524 ? . 2_566
H(12) S(5) 2.858 ? . .
H(12) N(15) 2.529 ? . .
H(12) C(39) 3.180 ? . .
H(12) H(10) 3.477 ? . 2_566
H(12) H(17) 3.121 ? . 2_666
H(13) S(6) 2.869 ? . 2_566
H(13) N(14) 2.559 ? . 2_566
H(13) C(27) 3.540 ? . 2_567
H(13) C(38) 3.230 ? . 2_566
H(13) H(11) 3.490 ? . 2_566
H(13) H(14) 3.266 ? . 2_567
H(14) S(6) 3.555 ? . 2_566
H(14) N(13) 2.657 ? . 2_567
H(14) N(14) 3.292 ? . 2_566
H(14) C(2) 3.275 ? . 2_567
H(14) C(14) 3.277 ? . 2_567
H(14) C(37) 3.345 ? . 2_567
H(14) H(1) 2.943 ? . 2_567
H(14) H(7) 2.773 ? . 2_567
H(14) H(10) 3.582 ? . 2_566
H(14) H(11) 3.524 ? . 2_566
H(14) H(13) 3.266 ? . 2_567
H(15) N(13) 2.693 ? . 2_567
H(15) C(14) 3.451 ? . 2_567
H(15) C(15) 3.064 ? . 2_567
H(15) C(37) 3.081 ? . 2_567
H(15) H(7) 3.246 ? . 2_567
H(15) H(8) 2.546 ? . 2_567
H(15) H(10) 3.279 ? . 2_566
H(16) S(4) 2.862 ? . 2_667
H(16) C(10) 2.992 ? . 2_666
H(16) C(11) 3.498 ? . 2_666
H(16) C(37) 3.430 ? . 2_667
H(16) H(3) 3.332 ? . 2_667
H(16) H(5) 2.357 ? . 2_666
H(16) H(6) 3.310 ? . 2_666
H(17) S(4) 3.348 ? . 2_667
H(17) S(5) 3.570 ? . 2_666
H(17) N(15) 3.007 ? . 2_666
H(17) C(11) 3.343 ? . 2_666
H(17) C(23) 3.414 ? . 2_666
H(17) H(2) 3.466 ? . 2_667
H(17) H(3) 3.411 ? . 2_667
H(17) H(6) 2.955 ? . 2_666
H(17) H(12) 3.121 ? . 2_666
H(17) H(18) 3.239 ? . 2_666
H(18) S(5) 3.171 ? . 2_666
H(18) N(15) 2.534 ? . 2_666
H(18) C(34) 3.520 ? . 2_666
H(18) C(39) 3.432 ? . 2_666
H(18) H(2) 3.488 ? . 2_667
H(18) H(3) 3.566 ? . 2_667
H(18) H(17) 3.239 ? . 2_666

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================


