# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Satoshi Kawata'
'Keiichi Adachi'
'Akira Fuyuhiro'
'Shinya Hayami'
'Sumio Kaizaki'
'Motomi Katada'
'Yonezo Maeda'
'Ko Yoneda'

_publ_contact_author_name        'Satoshi Kawata'
_publ_contact_author_address     
;
Department of Chemistry, Graduate School of Science
Osaka University
1-1 Machikaneyamacho
Toyonaka
Osaka
560-0043
JAPAN
;

_publ_contact_author_email       KAWATA@CHEM.SCI.OSAKA-U.AC.JP

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
A Steep Single [HS-HS] to [LS-LS] Spin Transition in a
4,4'-Bipyridine Linked One-Dimensional Coordination Polymer Constructed
from a Pyrazolato Bridged Fe(II) Dimer
;

_publ_section_references         
;
ENTER OTHER REFERENCES

Rigaku/MSC and Rigaku Corporation. (2004).
CrystalStructure 3.7.0.
Single Crystal Structure Analysis Software.
Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209.
Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan.

Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996)
CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK.

;

data_Fe2(NCS)2(bpypz)2bpyMeOH-200K
_database_code_depnum_ccdc_archive 'CCDC 283072'

_audit_creation_date             2005-07-12
_audit_creation_method           'by CrystalStructure 3.7.0'
_audit_update_record             ?
#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C39 H30 Fe2 N12 O S2 '
_chemical_formula_moiety         'C39 H30 Fe2 N12 O S2 '
_chemical_formula_weight         858.56
_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                   9.529(3)
_cell_length_b                   10.386(4)
_cell_length_c                   10.680(4)
_cell_angle_alpha                78.50(6)
_cell_angle_beta                 73.16(5)
_cell_angle_gamma                70.91(5)
_cell_volume                     949.6(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2926
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    200

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440.00
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.912

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

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            10604
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13

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

# REFINEMENT DATA

_refine_special_details          
;
Refinement using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             4253
_reflns_number_gt                2897
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1069
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         4253
_refine_ls_number_parameters     260
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.48
_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)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
O O 0.011 0.006
;
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 0.46544(4) 0.30398(4) 0.54015(4) 0.02197(14) Uani 1.00 1 d . . .
S(1) S 0.83174(11) 0.09037(9) 0.15827(9) 0.0513(2) Uani 1.00 1 d . . .
O(1) O 0.530(2) 0.6203(13) -0.0314(18) 0.310(11) Uani 0.50 1 d P . .
N(1) N 0.5762(2) 0.1383(2) 0.6834(2) 0.0260(5) Uani 1.00 1 d . . .
N(2) N 0.6093(2) 0.3866(2) 0.5941(2) 0.0216(5) Uani 1.00 1 d . . .
N(3) N 0.6407(2) 0.5089(2) 0.5596(2) 0.0222(5) Uani 1.00 1 d . . .
N(4) N 0.7224(2) 0.7358(2) 0.5177(2) 0.0259(5) Uani 1.00 1 d . . .
N(5) N 0.2872(2) 0.3678(2) 0.7237(2) 0.0230(5) Uani 1.00 1 d . . .
N(6) N 0.6246(2) 0.2095(2) 0.3783(2) 0.0325(6) Uani 1.00 1 d . . .
C(1) C 0.5461(3) 0.0186(2) 0.7345(2) 0.0364(7) Uani 1.00 1 d . . .
C(2) C 0.6127(4) -0.0703(3) 0.8296(3) 0.0510(9) Uani 1.00 1 d . . .
C(3) C 0.7158(4) -0.0360(3) 0.8728(3) 0.0595(11) Uani 1.00 1 d . . .
C(4) C 0.7498(4) 0.0859(3) 0.8212(3) 0.0487(9) Uani 1.00 1 d . . .
C(5) C 0.6770(3) 0.1722(2) 0.7286(2) 0.0289(6) Uani 1.00 1 d . . .
C(6) C 0.6987(3) 0.3077(2) 0.6745(2) 0.0256(6) Uani 1.00 1 d . . .
C(7) C 0.7902(3) 0.3786(2) 0.6921(2) 0.0316(7) Uani 1.00 1 d . . .
C(8) C 0.7498(3) 0.5055(2) 0.6179(2) 0.0243(6) Uani 1.00 1 d . . .
C(9) C 0.8023(3) 0.6282(2) 0.5900(2) 0.0273(6) Uani 1.00 1 d . . .
C(10) C 0.9240(3) 0.6358(3) 0.6308(3) 0.0373(7) Uani 1.00 1 d . . .
C(11) C 0.9686(3) 0.7553(3) 0.5960(3) 0.0490(9) Uani 1.00 1 d . . .
C(12) C 0.8892(3) 0.8637(3) 0.5228(3) 0.0448(8) Uani 1.00 1 d . . .
C(13) C 0.7683(3) 0.8503(2) 0.4869(2) 0.0332(7) Uani 1.00 1 d . . .
C(14) C 0.2689(3) 0.4892(2) 0.7575(2) 0.0289(6) Uani 1.00 1 d . . .
C(15) C 0.1592(3) 0.5439(2) 0.8641(2) 0.0305(7) Uani 1.00 1 d . . .
C(16) C 0.0604(2) 0.4714(2) 0.9430(2) 0.0216(6) Uani 1.00 1 d . . .
C(17) C 0.0815(3) 0.3422(2) 0.9077(2) 0.0263(6) Uani 1.00 1 d . . .
C(18) C 0.1945(3) 0.2958(2) 0.7999(2) 0.0272(6) Uani 1.00 1 d . . .
C(19) C 0.7112(3) 0.1622(2) 0.2858(2) 0.0293(6) Uani 1.00 1 d . . .
C(20) C 0.5000 0.5000 0.0000 0.174(5) Uani 1.00 2 d S . .
H(1) H 0.4755 -0.0062 0.7037 0.044 Uiso 1.00 1 c R . .
H(2) H 0.5873 -0.1537 0.8642 0.061 Uiso 1.00 1 c R . .
H(3) H 0.7638 -0.0956 0.9379 0.071 Uiso 1.00 1 c R . .
H(4) H 0.8227 0.1103 0.8491 0.058 Uiso 1.00 1 c R . .
H(5) H 0.8641 0.3478 0.7432 0.038 Uiso 1.00 1 c R . .
H(6) H 0.9768 0.5599 0.6821 0.045 Uiso 1.00 1 c R . .
H(7) H 1.0527 0.7620 0.6225 0.059 Uiso 1.00 1 c R . .
H(8) H 0.9177 0.9464 0.4974 0.054 Uiso 1.00 1 c R . .
H(9) H 0.7134 0.9264 0.4373 0.040 Uiso 1.00 1 c R . .
H(10) H 0.3351 0.5414 0.7052 0.035 Uiso 1.00 1 c R . .
H(11) H 0.1514 0.6317 0.8836 0.037 Uiso 1.00 1 c R . .
H(12) H 0.0179 0.2869 0.9583 0.032 Uiso 1.00 1 c R . .
H(13) H 0.2074 0.2075 0.7784 0.033 Uiso 1.00 1 c R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe(1) 0.0227(2) 0.0210(2) 0.0235(2) -0.00891(17) -0.00529(17) -0.00164(16)
S(1) 0.0593(6) 0.0420(5) 0.0468(5) -0.0244(4) 0.0153(4) -0.0170(4)
O(1) 0.40(2) 0.32(2) 0.274(18) -0.218(19) -0.153(18) 0.126(17)
N(1) 0.0269(13) 0.0206(12) 0.0278(13) -0.0069(10) -0.0029(10) -0.0024(10)
N(2) 0.0217(11) 0.0229(12) 0.0226(12) -0.0099(9) -0.0063(9) -0.0005(9)
N(3) 0.0225(12) 0.0232(12) 0.0232(12) -0.0116(10) -0.0042(10) -0.0010(9)
N(4) 0.0268(12) 0.0262(12) 0.0286(13) -0.0134(10) -0.0042(10) -0.0061(10)
N(5) 0.0223(12) 0.0222(12) 0.0236(12) -0.0083(10) -0.0015(10) -0.0034(9)
N(6) 0.0339(14) 0.0323(14) 0.0325(14) -0.0140(11) -0.0047(12) -0.0038(11)
C(1) 0.0399(18) 0.0233(16) 0.0439(19) -0.0112(14) -0.0070(15) -0.0006(14)
C(2) 0.060(2) 0.0300(19) 0.057(2) -0.0203(17) -0.0105(19) 0.0142(16)
C(3) 0.074(2) 0.042(2) 0.062(2) -0.018(2) -0.035(2) 0.0243(18)
C(4) 0.060(2) 0.037(2) 0.057(2) -0.0166(17) -0.0373(19) 0.0145(16)
C(5) 0.0300(16) 0.0246(15) 0.0301(16) -0.0058(13) -0.0080(13) -0.0009(12)
C(6) 0.0282(15) 0.0218(14) 0.0269(15) -0.0068(12) -0.0096(12) 0.0003(11)
C(7) 0.0321(17) 0.0323(17) 0.0363(17) -0.0107(14) -0.0195(14) 0.0021(13)
C(8) 0.0240(14) 0.0251(15) 0.0281(15) -0.0107(12) -0.0075(12) -0.0046(12)
C(9) 0.0244(15) 0.0306(16) 0.0295(16) -0.0101(13) -0.0055(12) -0.0069(13)
C(10) 0.0342(17) 0.0416(19) 0.0455(19) -0.0173(15) -0.0183(15) -0.0021(15)
C(11) 0.045(2) 0.056(2) 0.064(2) -0.0281(18) -0.0253(18) -0.0067(19)
C(12) 0.047(2) 0.042(2) 0.059(2) -0.0312(17) -0.0137(18) -0.0029(17)
C(13) 0.0361(17) 0.0323(17) 0.0358(17) -0.0181(14) -0.0059(14) -0.0040(13)
C(14) 0.0293(16) 0.0285(16) 0.0302(16) -0.0168(13) 0.0023(13) -0.0059(13)
C(15) 0.0340(16) 0.0260(15) 0.0332(16) -0.0156(13) 0.0009(14) -0.0089(13)
C(16) 0.0233(14) 0.0222(14) 0.0190(13) -0.0076(11) -0.0054(11) 0.0004(11)
C(17) 0.0296(16) 0.0219(15) 0.0257(15) -0.0123(12) -0.0004(13) -0.0002(11)
C(18) 0.0310(15) 0.0204(14) 0.0289(16) -0.0062(12) -0.0047(13) -0.0061(12)
C(19) 0.0310(16) 0.0258(15) 0.0367(18) -0.0158(13) -0.0109(14) 0.0006(13)
C(20) 0.114(8) 0.251(17) 0.166(13) -0.048(10) -0.005(8) -0.099(14)

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

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.7.0'
_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) 2.261(2) ? . .
Fe(1) N(2) 2.090(2) ? . .
Fe(1) N(3) 2.109(2) ? . 66602
Fe(1) N(4) 2.233(2) ? . 66602
Fe(1) N(5) 2.2400(19) ? . .
Fe(1) N(6) 2.106(2) ? . .
S(1) C(19) 1.633(2) ? . .
O(1) C(20) 1.327(17) ? . .
N(1) C(1) 1.340(3) ? . .
N(1) C(5) 1.355(4) ? . .
N(2) N(3) 1.356(3) ? . .
N(2) C(6) 1.350(3) ? . .
N(3) C(8) 1.346(4) ? . .
N(4) C(9) 1.365(3) ? . .
N(4) C(13) 1.347(4) ? . .
N(5) C(14) 1.323(4) ? . .
N(5) C(18) 1.332(3) ? . .
N(6) C(19) 1.164(3) ? . .
C(1) C(2) 1.379(4) ? . .
C(2) C(3) 1.365(7) ? . .
C(3) C(4) 1.378(5) ? . .
C(4) C(5) 1.378(4) ? . .
C(5) C(6) 1.468(4) ? . .
C(6) C(7) 1.380(5) ? . .
C(7) C(8) 1.394(3) ? . .
C(8) C(9) 1.464(4) ? . .
C(9) C(10) 1.381(5) ? . .
C(10) C(11) 1.389(5) ? . .
C(11) C(12) 1.373(4) ? . .
C(12) C(13) 1.369(5) ? . .
C(14) C(15) 1.375(3) ? . .
C(15) C(16) 1.384(4) ? . .
C(16) C(16) 1.480(3) ? . 56702
C(16) C(17) 1.402(4) ? . .
C(17) C(18) 1.372(3) ? . .
C(1) H(1) 0.950 ? . .
C(2) H(2) 0.950 ? . .
C(3) H(3) 0.950 ? . .
C(4) H(4) 0.950 ? . .
C(7) H(5) 0.950 ? . .
C(10) H(6) 0.950 ? . .
C(11) H(7) 0.950 ? . .
C(12) H(8) 0.950 ? . .
C(13) H(9) 0.950 ? . .
C(14) H(10) 0.950 ? . .
C(15) H(11) 0.950 ? . .
C(17) H(12) 0.950 ? . .
C(18) H(13) 0.950 ? . .

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) 75.00(9) ? . . .
N(1) Fe(1) N(3) 165.50(10) ? . . 66602
N(1) Fe(1) N(4) 115.26(9) ? . . 66602
N(1) Fe(1) N(5) 82.89(7) ? . . .
N(1) Fe(1) N(6) 91.32(8) ? . . .
N(2) Fe(1) N(3) 93.84(9) ? . . 66602
N(2) Fe(1) N(4) 167.10(7) ? . . 66602
N(2) Fe(1) N(5) 88.82(9) ? . . .
N(2) Fe(1) N(6) 98.02(10) ? . . .
N(3) Fe(1) N(4) 74.66(9) ? 66602 . 66602
N(3) Fe(1) N(5) 87.72(7) ? 66602 . .
N(3) Fe(1) N(6) 99.52(8) ? 66602 . .
N(4) Fe(1) N(5) 84.94(8) ? 66602 . .
N(4) Fe(1) N(6) 89.79(10) ? 66602 . .
N(5) Fe(1) N(6) 169.62(9) ? . . .
Fe(1) N(1) C(1) 128.3(2) ? . . .
Fe(1) N(1) C(5) 113.89(17) ? . . .
C(1) N(1) C(5) 117.6(2) ? . . .
Fe(1) N(2) N(3) 132.84(17) ? . . .
Fe(1) N(2) C(6) 119.0(2) ? . . .
N(3) N(2) C(6) 108.1(2) ? . . .
Fe(1) N(3) N(2) 132.55(19) ? 66602 . .
Fe(1) N(3) C(8) 118.73(18) ? 66602 . .
N(2) N(3) C(8) 108.1(2) ? . . .
Fe(1) N(4) C(9) 115.0(2) ? 66602 . .
Fe(1) N(4) C(13) 128.04(19) ? 66602 . .
C(9) N(4) C(13) 116.9(2) ? . . .
Fe(1) N(5) C(14) 117.43(17) ? . . .
Fe(1) N(5) C(18) 125.61(19) ? . . .
C(14) N(5) C(18) 116.9(2) ? . . .
Fe(1) N(6) C(19) 177.3(2) ? . . .
N(1) C(1) C(2) 123.2(3) ? . . .
C(1) C(2) C(3) 118.6(3) ? . . .
C(2) C(3) C(4) 119.3(3) ? . . .
C(3) C(4) C(5) 119.5(4) ? . . .
N(1) C(5) C(4) 121.7(2) ? . . .
N(1) C(5) C(6) 115.2(2) ? . . .
C(4) C(5) C(6) 123.1(3) ? . . .
N(2) C(6) C(5) 116.7(3) ? . . .
N(2) C(6) C(7) 109.8(2) ? . . .
C(5) C(6) C(7) 133.4(2) ? . . .
C(6) C(7) C(8) 104.5(2) ? . . .
N(3) C(8) C(7) 109.5(2) ? . . .
N(3) C(8) C(9) 116.5(2) ? . . .
C(7) C(8) C(9) 134.0(3) ? . . .
N(4) C(9) C(8) 114.6(2) ? . . .
N(4) C(9) C(10) 121.9(2) ? . . .
C(8) C(9) C(10) 123.5(2) ? . . .
C(9) C(10) C(11) 119.4(2) ? . . .
C(10) C(11) C(12) 119.0(3) ? . . .
C(11) C(12) C(13) 118.8(3) ? . . .
N(4) C(13) C(12) 124.0(2) ? . . .
N(5) C(14) C(15) 123.6(2) ? . . .
C(14) C(15) C(16) 120.1(2) ? . . .
C(15) C(16) C(16) 121.4(2) ? . . 56702
C(15) C(16) C(17) 116.0(2) ? . . .
C(16) C(16) C(17) 122.6(2) ? 56702 . .
C(16) C(17) C(18) 119.7(2) ? . . .
N(5) C(18) C(17) 123.6(2) ? . . .
S(1) C(19) N(6) 177.9(2) ? . . .
O(1) C(20) O(1) 180.0(17) ? . . 66502
N(1) C(1) H(1) 118.4 ? . . .
C(2) C(1) H(1) 118.4 ? . . .
C(1) C(2) H(2) 120.7 ? . . .
C(3) C(2) H(2) 120.7 ? . . .
C(2) C(3) H(3) 120.3 ? . . .
C(4) C(3) H(3) 120.3 ? . . .
C(3) C(4) H(4) 120.3 ? . . .
C(5) C(4) H(4) 120.3 ? . . .
C(6) C(7) H(5) 127.8 ? . . .
C(8) C(7) H(5) 127.8 ? . . .
C(9) C(10) H(6) 120.3 ? . . .
C(11) C(10) H(6) 120.3 ? . . .
C(10) C(11) H(7) 120.5 ? . . .
C(12) C(11) H(7) 120.5 ? . . .
C(11) C(12) H(8) 120.6 ? . . .
C(13) C(12) H(8) 120.6 ? . . .
N(4) C(13) H(9) 118.0 ? . . .
C(12) C(13) H(9) 118.0 ? . . .
N(5) C(14) H(10) 118.2 ? . . .
C(15) C(14) H(10) 118.2 ? . . .
C(14) C(15) H(11) 119.9 ? . . .
C(16) C(15) H(11) 119.9 ? . . .
C(16) C(17) H(12) 120.2 ? . . .
C(18) C(17) H(12) 120.2 ? . . .
N(5) C(18) H(13) 118.2 ? . . .
C(17) C(18) H(13) 118.2 ? . . .

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
O(1) C(2) 3.498(16) ? . 56401
C(1) C(12) 3.481(3) ? . 54501
C(1) C(13) 3.272(4) ? . 54501
C(2) O(1) 3.498(16) ? . 54601
C(2) C(12) 3.586(4) ? . 54501
C(6) C(11) 3.594(3) ? . 76602
C(7) C(11) 3.493(4) ? . 76602
C(8) C(10) 3.557(3) ? . 76602
C(10) C(8) 3.557(3) ? . 76602
C(11) C(6) 3.594(4) ? . 76602
C(11) C(7) 3.493(4) ? . 76602
C(12) C(1) 3.481(3) ? . 56501
C(12) C(2) 3.586(4) ? . 56501
C(13) C(1) 3.272(4) ? . 56501
C(13) C(19) 3.486(3) ? . 56501
C(19) C(13) 3.486(3) ? . 54501
S(1) H(1) 3.189 ? . 65602
S(1) H(4) 3.291 ? . 55401
S(1) H(4) 3.258 ? . 75602
S(1) H(9) 3.215 ? . 54501
S(1) H(12) 3.211 ? . 65401
S(1) H(13) 3.153 ? . 65602
O(1) H(2) 2.550 ? . 56401
N(1) H(8) 3.478 ? . 54501
N(1) H(9) 3.449 ? . 54501
N(2) H(7) 3.459 ? . 76602
N(4) H(1) 3.457 ? . 56501
N(5) H(6) 3.079 ? . 45501
N(6) H(1) 2.945 ? . 65602
N(6) H(7) 3.182 ? . 76602
N(6) H(8) 3.544 ? . 54501
N(6) H(9) 2.775 ? . 54501
C(1) H(9) 3.288 ? . 54501
C(3) H(12) 3.597 ? . 65702
C(5) H(8) 3.516 ? . 54501
C(6) H(7) 3.412 ? . 76602
C(8) H(6) 3.520 ? . 76602
C(9) H(6) 3.567 ? . 76602
C(11) H(8) 3.479 ? . 77602
C(12) H(8) 3.049 ? . 77602
C(13) H(1) 3.206 ? . 56501
C(14) H(6) 2.943 ? . 45501
C(14) H(7) 3.259 ? . 45501
C(15) H(6) 2.910 ? . 45501
C(15) H(7) 3.240 ? . 45501
C(16) H(6) 3.005 ? . 45501
C(17) H(3) 2.950 ? . 65702
C(17) H(5) 3.061 ? . 45501
C(17) H(6) 3.108 ? . 45501
C(18) H(3) 3.178 ? . 65702
C(18) H(5) 3.230 ? . 45501
C(18) H(6) 3.135 ? . 45501
C(19) H(1) 2.738 ? . 65602
C(19) H(7) 3.064 ? . 76602
C(19) H(8) 3.417 ? . 54501
C(19) H(9) 2.650 ? . 54501
H(1) S(1) 3.189 ? . 65602
H(1) N(4) 3.457 ? . 54501
H(1) N(6) 2.945 ? . 65602
H(1) C(13) 3.206 ? . 54501
H(1) C(19) 2.738 ? . 65602
H(1) H(9) 3.121 ? . 54501
H(2) O(1) 2.550 ? . 54601
H(3) C(17) 2.950 ? . 65702
H(3) C(18) 3.178 ? . 65702
H(3) H(12) 2.695 ? . 65702
H(3) H(13) 3.078 ? . 65702
H(4) S(1) 3.291 ? . 55601
H(4) S(1) 3.258 ? . 75602
H(4) H(12) 3.538 ? . 65501
H(5) C(17) 3.061 ? . 65501
H(5) C(18) 3.230 ? . 65501
H(5) H(12) 2.930 ? . 65501
H(5) H(13) 3.216 ? . 65501
H(6) N(5) 3.079 ? . 65501
H(6) C(8) 3.520 ? . 76602
H(6) C(9) 3.567 ? . 76602
H(6) C(14) 2.943 ? . 65501
H(6) C(15) 2.910 ? . 65501
H(6) C(16) 3.005 ? . 65501
H(6) C(17) 3.108 ? . 65501
H(6) C(18) 3.135 ? . 65501
H(6) H(10) 3.434 ? . 65501
H(6) H(11) 3.388 ? . 65501
H(7) N(2) 3.459 ? . 76602
H(7) N(6) 3.182 ? . 76602
H(7) C(6) 3.412 ? . 76602
H(7) C(14) 3.259 ? . 65501
H(7) C(15) 3.240 ? . 65501
H(7) C(19) 3.064 ? . 76602
H(7) H(8) 3.114 ? . 77602
H(7) H(10) 3.132 ? . 65501
H(7) H(11) 3.110 ? . 65501
H(8) N(1) 3.478 ? . 56501
H(8) N(6) 3.544 ? . 56501
H(8) C(5) 3.516 ? . 56501
H(8) C(11) 3.479 ? . 77602
H(8) C(12) 3.049 ? . 77602
H(8) C(19) 3.417 ? . 56501
H(8) H(7) 3.114 ? . 77602
H(8) H(8) 2.218 ? . 77602
H(9) S(1) 3.215 ? . 56501
H(9) N(1) 3.449 ? . 56501
H(9) N(6) 2.775 ? . 56501
H(9) C(1) 3.288 ? . 56501
H(9) C(19) 2.650 ? . 56501
H(9) H(1) 3.121 ? . 56501
H(10) H(6) 3.434 ? . 45501
H(10) H(7) 3.132 ? . 45501
H(11) H(6) 3.388 ? . 45501
H(11) H(7) 3.110 ? . 45501
H(12) S(1) 3.211 ? . 45601
H(12) C(3) 3.597 ? . 65702
H(12) H(3) 2.695 ? . 65702
H(12) H(4) 3.538 ? . 45501
H(12) H(5) 2.930 ? . 45501
H(13) S(1) 3.153 ? . 65602
H(13) H(3) 3.078 ? . 65702
H(13) H(5) 3.216 ? . 45501

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

# 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

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

data_Fe2(NCS)2(bpypz)2bpyMeOH-150K
_database_code_depnum_ccdc_archive 'CCDC 283073'

_audit_creation_date             2005-07-12
_audit_creation_method           'by CrystalStructure 3.7.0'
_audit_update_record             ?
#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C39 H30 Fe2 N12 O S2 '
_chemical_formula_moiety         'C39 H30 Fe2 N12 O S2 '
_chemical_formula_weight         858.56
_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                   9.2371(9)
_cell_length_b                   10.273(2)
_cell_length_c                   10.2499(10)
_cell_angle_alpha                78.43(4)
_cell_angle_beta                 73.91(4)
_cell_angle_gamma                71.16(4)
_cell_volume                     877.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1955
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    150

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

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440.00
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.819

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

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            8849
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

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

# REFINEMENT DATA

_refine_special_details          
;
Refinement using reflections with F^2^ > 3.0 sigma(F^2^).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             3957
_reflns_number_gt                3081
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1530
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         3957
_refine_ls_number_parameters     260
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^+2.7294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.72
_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)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
O O 0.011 0.006
;
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 0.45773(6) 0.31275(6) 0.54987(6) 0.02207(16) Uani 1.00 1 d . . .
S(1) S 0.81562(16) 0.10018(12) 0.17005(13) 0.0467(3) Uani 1.00 1 d . . .
O(1) O 0.505(2) 0.640(2) 0.9863(17) 0.170(7) Uani 0.50 1 d P . .
N(1) N 0.5615(4) 0.1515(3) 0.6810(3) 0.0275(7) Uani 1.00 1 d . . .
N(2) N 0.6023(3) 0.3913(3) 0.5920(3) 0.0205(6) Uani 1.00 1 d . . .
N(3) N 0.6310(3) 0.5139(3) 0.5578(3) 0.0203(6) Uani 1.00 1 d . . .
N(4) N 0.7087(3) 0.7402(3) 0.5103(3) 0.0235(6) Uani 1.00 1 d . . .
N(5) N 0.2946(3) 0.3750(3) 0.7151(3) 0.0211(6) Uani 1.00 1 d . . .
N(6) N 0.6117(4) 0.2304(3) 0.3927(3) 0.0266(7) Uani 1.00 1 d . . .
C(1) C 0.5252(5) 0.0331(4) 0.7363(4) 0.0390(11) Uani 1.00 1 d . . .
C(2) C 0.5983(6) -0.0612(5) 0.8275(5) 0.0473(12) Uani 1.00 1 d . . .
C(3) C 0.7157(7) -0.0377(5) 0.8662(5) 0.0502(13) Uani 1.00 1 d . . .
C(4) C 0.7556(6) 0.0847(4) 0.8115(5) 0.0432(11) Uani 1.00 1 d . . .
C(5) C 0.6741(5) 0.1766(4) 0.7222(4) 0.0294(8) Uani 1.00 1 d . . .
C(6) C 0.6993(4) 0.3107(4) 0.6697(3) 0.0244(8) Uani 1.00 1 d . . .
C(7) C 0.7957(5) 0.3816(4) 0.6851(4) 0.0298(8) Uani 1.00 1 d . . .
C(8) C 0.7487(4) 0.5099(4) 0.6125(4) 0.0253(8) Uani 1.00 1 d . . .
C(9) C 0.7949(4) 0.6354(4) 0.5844(3) 0.0255(8) Uani 1.00 1 d . . .
C(10) C 0.9170(5) 0.6480(4) 0.6275(4) 0.0342(9) Uani 1.00 1 d . . .
C(11) C 0.9534(5) 0.7712(5) 0.5951(5) 0.0389(10) Uani 1.00 1 d . . .
C(12) C 0.8649(5) 0.8790(5) 0.5228(4) 0.0379(10) Uani 1.00 1 d . . .
C(13) C 0.7439(5) 0.8598(4) 0.4838(4) 0.0315(9) Uani 1.00 1 d . . .
C(14) C 0.2733(4) 0.4982(4) 0.7530(4) 0.0270(8) Uani 1.00 1 d . . .
C(15) C 0.1613(4) 0.5486(4) 0.8630(4) 0.0293(8) Uani 1.00 1 d . . .
C(16) C 0.0622(4) 0.4736(3) 0.9411(3) 0.0222(7) Uani 1.00 1 d . . .
C(17) C 0.0858(4) 0.3447(3) 0.9034(3) 0.0231(7) Uani 1.00 1 d . . .
C(18) C 0.2009(4) 0.3001(4) 0.7933(4) 0.0243(8) Uani 1.00 1 d . . .
C(19) C 0.6968(5) 0.1764(4) 0.3000(4) 0.0282(8) Uani 1.00 1 d . . .
C(20) C 0.5000 0.5000 1.0000 0.135(6) Uani 1.00 2 d S . .
H(1) H 0.4438 0.0142 0.7100 0.047 Uiso 1.00 1 c R . .
H(2) H 0.5676 -0.1433 0.8641 0.057 Uiso 1.00 1 c R . .
H(3) H 0.7693 -0.1031 0.9292 0.060 Uiso 1.00 1 c R . .
H(4) H 0.8379 0.1042 0.8356 0.052 Uiso 1.00 1 c R . .
H(5) H 0.8763 0.3494 0.7344 0.036 Uiso 1.00 1 c R . .
H(6) H 0.9756 0.5721 0.6793 0.041 Uiso 1.00 1 c R . .
H(7) H 1.0388 0.7816 0.6225 0.047 Uiso 1.00 1 c R . .
H(8) H 0.8871 0.9659 0.4999 0.045 Uiso 1.00 1 c R . .
H(9) H 0.6818 0.9360 0.4352 0.038 Uiso 1.00 1 c R . .
H(10) H 0.3396 0.5533 0.7006 0.032 Uiso 1.00 1 c R . .
H(11) H 0.1518 0.6367 0.8859 0.035 Uiso 1.00 1 c R . .
H(12) H 0.0214 0.2875 0.9547 0.028 Uiso 1.00 1 c R . .
H(13) H 0.2155 0.2108 0.7706 0.029 Uiso 1.00 1 c R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe(1) 0.0242(3) 0.0218(2) 0.0218(2) -0.0108(2) -0.0030(2) -0.0024(2)
S(1) 0.0539(8) 0.0371(6) 0.0473(7) -0.0246(5) 0.0112(5) -0.0140(5)
O(1) 0.162(15) 0.23(2) 0.127(13) -0.099(16) -0.049(11) 0.051(14)
N(1) 0.0305(18) 0.0224(16) 0.0244(16) -0.0073(14) 0.0036(14) -0.0056(13)
N(2) 0.0190(15) 0.0181(15) 0.0219(15) -0.0037(12) -0.0012(12) -0.0041(11)
N(3) 0.0173(15) 0.0216(15) 0.0205(14) -0.0070(12) 0.0008(12) -0.0037(12)
N(4) 0.0212(16) 0.0272(17) 0.0239(16) -0.0107(13) 0.0014(12) -0.0100(13)
N(5) 0.0203(15) 0.0184(15) 0.0253(15) -0.0050(12) -0.0054(12) -0.0050(12)
N(6) 0.0279(18) 0.0284(18) 0.0282(17) -0.0141(14) -0.0095(14) 0.0011(14)
C(1) 0.045(2) 0.027(2) 0.039(2) -0.016(2) 0.003(2) 0.0021(18)
C(2) 0.055(3) 0.034(2) 0.046(2) -0.017(2) -0.000(2) -0.000(2)
C(3) 0.065(3) 0.029(2) 0.038(2) 0.001(2) -0.007(2) 0.009(2)
C(4) 0.048(2) 0.032(2) 0.043(2) -0.004(2) -0.012(2) 0.001(2)
C(5) 0.030(2) 0.024(2) 0.0250(19) -0.0002(17) -0.0025(16) -0.0019(15)
C(6) 0.0223(19) 0.025(2) 0.0224(18) -0.0029(15) -0.0057(15) -0.0017(15)
C(7) 0.028(2) 0.030(2) 0.032(2) -0.0069(17) -0.0114(17) -0.0017(16)
C(8) 0.0208(19) 0.030(2) 0.0266(19) -0.0079(16) -0.0052(15) -0.0047(15)
C(9) 0.0218(19) 0.033(2) 0.0231(18) -0.0078(16) -0.0029(15) -0.0089(15)
C(10) 0.031(2) 0.037(2) 0.037(2) -0.0125(19) -0.0104(19) -0.0042(18)
C(11) 0.035(2) 0.047(2) 0.045(2) -0.020(2) -0.011(2) -0.012(2)
C(12) 0.048(2) 0.039(2) 0.036(2) -0.026(2) -0.005(2) -0.0088(19)
C(13) 0.040(2) 0.028(2) 0.032(2) -0.0169(19) -0.0044(18) -0.0093(17)
C(14) 0.024(2) 0.027(2) 0.028(2) -0.0109(16) 0.0048(15) -0.0068(16)
C(15) 0.031(2) 0.029(2) 0.029(2) -0.0125(17) 0.0010(17) -0.0105(16)
C(16) 0.0183(18) 0.0238(19) 0.0215(18) 0.0003(15) -0.0055(15) -0.0053(14)
C(17) 0.026(2) 0.0216(18) 0.0208(17) -0.0097(15) -0.0004(15) -0.0025(14)
C(18) 0.0229(19) 0.0237(19) 0.0277(19) -0.0099(15) -0.0016(15) -0.0065(15)
C(19) 0.033(2) 0.0194(19) 0.037(2) -0.0143(17) -0.0123(19) 0.0013(16)
C(20) 0.096(10) 0.185(18) 0.151(15) -0.032(12) -0.030(10) -0.089(15)

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

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.7.0'
_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) 2.065(3) ? . .
Fe(1) N(2) 1.944(4) ? . .
Fe(1) N(3) 1.957(2) ? . 66602
Fe(1) N(4) 2.059(4) ? . 66602
Fe(1) N(5) 1.986(2) ? . .
Fe(1) N(6) 1.958(3) ? . .
S(1) C(19) 1.626(4) ? . .
O(1) C(20) 1.43(2) ? . .
N(1) C(1) 1.340(6) ? . .
N(1) C(5) 1.336(6) ? . .
N(2) N(3) 1.329(4) ? . .
N(2) C(6) 1.332(4) ? . .
N(3) C(8) 1.341(6) ? . .
N(4) C(9) 1.350(4) ? . .
N(4) C(13) 1.329(6) ? . .
N(5) C(14) 1.337(5) ? . .
N(5) C(18) 1.335(5) ? . .
N(6) C(19) 1.159(5) ? . .
C(1) C(2) 1.353(6) ? . .
C(2) C(3) 1.356(10) ? . .
C(3) C(4) 1.390(7) ? . .
C(4) C(5) 1.368(6) ? . .
C(5) C(6) 1.443(6) ? . .
C(6) C(7) 1.376(7) ? . .
C(7) C(8) 1.376(5) ? . .
C(8) C(9) 1.437(6) ? . .
C(9) C(10) 1.371(7) ? . .
C(10) C(11) 1.368(7) ? . .
C(11) C(12) 1.366(6) ? . .
C(12) C(13) 1.367(8) ? . .
C(14) C(15) 1.360(5) ? . .
C(15) C(16) 1.370(5) ? . .
C(16) C(16) 1.471(4) ? . 56702
C(16) C(17) 1.386(6) ? . .
C(17) C(18) 1.357(4) ? . .
C(1) H(1) 0.950 ? . .
C(2) H(2) 0.950 ? . .
C(3) H(3) 0.950 ? . .
C(4) H(4) 0.950 ? . .
C(7) H(5) 0.950 ? . .
C(10) H(6) 0.950 ? . .
C(11) H(7) 0.950 ? . .
C(12) H(8) 0.950 ? . .
C(13) H(9) 0.950 ? . .
C(14) H(10) 0.950 ? . .
C(15) H(11) 0.950 ? . .
C(17) H(12) 0.950 ? . .
C(18) H(13) 0.950 ? . .

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) 79.31(14) ? . . .
N(1) Fe(1) N(3) 170.01(17) ? . . 66602
N(1) Fe(1) N(4) 109.60(15) ? . . 66602
N(1) Fe(1) N(5) 86.13(12) ? . . .
N(1) Fe(1) N(6) 90.23(12) ? . . .
N(2) Fe(1) N(3) 91.66(14) ? . . 66602
N(2) Fe(1) N(4) 171.02(12) ? . . 66602
N(2) Fe(1) N(5) 91.57(14) ? . . .
N(2) Fe(1) N(6) 93.51(15) ? . . .
N(3) Fe(1) N(4) 79.37(14) ? 66602 . 66602
N(3) Fe(1) N(5) 89.90(11) ? 66602 . .
N(3) Fe(1) N(6) 94.61(12) ? 66602 . .
N(4) Fe(1) N(5) 88.01(14) ? 66602 . .
N(4) Fe(1) N(6) 87.70(15) ? 66602 . .
N(5) Fe(1) N(6) 173.11(15) ? . . .
Fe(1) N(1) C(1) 129.7(3) ? . . .
Fe(1) N(1) C(5) 113.3(2) ? . . .
C(1) N(1) C(5) 116.8(3) ? . . .
Fe(1) N(2) N(3) 133.8(2) ? . . .
Fe(1) N(2) C(6) 117.8(2) ? . . .
N(3) N(2) C(6) 108.5(3) ? . . .
Fe(1) N(3) N(2) 134.6(2) ? 66602 . .
Fe(1) N(3) C(8) 117.2(2) ? 66602 . .
N(2) N(3) C(8) 108.2(3) ? . . .
Fe(1) N(4) C(9) 113.8(3) ? 66602 . .
Fe(1) N(4) C(13) 129.2(2) ? 66602 . .
C(9) N(4) C(13) 117.0(4) ? . . .
Fe(1) N(5) C(14) 120.1(2) ? . . .
Fe(1) N(5) C(18) 123.6(2) ? . . .
C(14) N(5) C(18) 116.3(3) ? . . .
Fe(1) N(6) C(19) 175.6(4) ? . . .
N(1) C(1) C(2) 123.6(5) ? . . .
C(1) C(2) C(3) 119.6(5) ? . . .
C(2) C(3) C(4) 118.3(4) ? . . .
C(3) C(4) C(5) 118.8(5) ? . . .
N(1) C(5) C(4) 122.8(4) ? . . .
N(1) C(5) C(6) 114.9(3) ? . . .
C(4) C(5) C(6) 122.2(5) ? . . .
N(2) C(6) C(5) 114.5(4) ? . . .
N(2) C(6) C(7) 109.7(3) ? . . .
C(5) C(6) C(7) 135.7(3) ? . . .
C(6) C(7) C(8) 104.2(4) ? . . .
N(3) C(8) C(7) 109.4(4) ? . . .
N(3) C(8) C(9) 115.2(3) ? . . .
C(7) C(8) C(9) 135.4(4) ? . . .
N(4) C(9) C(8) 114.3(4) ? . . .
N(4) C(9) C(10) 122.5(4) ? . . .
C(8) C(9) C(10) 123.1(3) ? . . .
C(9) C(10) C(11) 119.1(4) ? . . .
C(10) C(11) C(12) 118.9(5) ? . . .
C(11) C(12) C(13) 119.0(5) ? . . .
N(4) C(13) C(12) 123.4(3) ? . . .
N(5) C(14) C(15) 123.2(3) ? . . .
C(14) C(15) C(16) 120.6(4) ? . . .
C(15) C(16) C(16) 121.9(3) ? . . 56702
C(15) C(16) C(17) 116.4(3) ? . . .
C(16) C(16) C(17) 121.7(3) ? 56702 . .
C(16) C(17) C(18) 120.0(3) ? . . .
N(5) C(18) C(17) 123.6(4) ? . . .
S(1) C(19) N(6) 179.8(5) ? . . .
O(1) C(20) O(1) 180.0(14) ? . . 66702
N(1) C(1) H(1) 118.2 ? . . .
C(2) C(1) H(1) 118.2 ? . . .
C(1) C(2) H(2) 120.2 ? . . .
C(3) C(2) H(2) 120.2 ? . . .
C(2) C(3) H(3) 120.8 ? . . .
C(4) C(3) H(3) 120.8 ? . . .
C(3) C(4) H(4) 120.6 ? . . .
C(5) C(4) H(4) 120.6 ? . . .
C(6) C(7) H(5) 127.9 ? . . .
C(8) C(7) H(5) 127.9 ? . . .
C(9) C(10) H(6) 120.4 ? . . .
C(11) C(10) H(6) 120.4 ? . . .
C(10) C(11) H(7) 120.5 ? . . .
C(12) C(11) H(7) 120.5 ? . . .
C(11) C(12) H(8) 120.5 ? . . .
C(13) C(12) H(8) 120.5 ? . . .
N(4) C(13) H(9) 118.3 ? . . .
C(12) C(13) H(9) 118.3 ? . . .
N(5) C(14) H(10) 118.4 ? . . .
C(15) C(14) H(10) 118.4 ? . . .
C(14) C(15) H(11) 119.7 ? . . .
C(16) C(15) H(11) 119.7 ? . . .
C(16) C(17) H(12) 120.0 ? . . .
C(18) C(17) H(12) 120.0 ? . . .
N(5) C(18) H(13) 118.2 ? . . .
C(17) C(18) H(13) 118.2 ? . . .

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
O(1) C(2) 3.43(2) ? . 56501
O(1) C(5) 3.566(19) ? . 66702
O(1) C(6) 3.558(17) ? . 66702
N(1) C(12) 3.544(5) ? . 54501
C(1) C(12) 3.393(5) ? . 54501
C(1) C(13) 3.252(6) ? . 54501
C(1) C(19) 3.545(8) ? . 65602
C(2) O(1) 3.43(2) ? . 54501
C(2) C(12) 3.424(6) ? . 54501
C(2) C(13) 3.563(6) ? . 54501
C(3) C(11) 3.524(6) ? . 54501
C(3) C(12) 3.575(7) ? . 54501
C(5) O(1) 3.566(19) ? . 66702
C(6) O(1) 3.558(17) ? . 66702
C(6) C(11) 3.566(5) ? . 76602
C(7) C(10) 3.543(5) ? . 76602
C(7) C(11) 3.442(6) ? . 76602
C(8) C(10) 3.518(5) ? . 76602
C(10) C(7) 3.543(5) ? . 76602
C(10) C(8) 3.518(5) ? . 76602
C(10) C(15) 3.536(7) ? . 65501
C(11) C(3) 3.524(6) ? . 56501
C(11) C(6) 3.566(5) ? . 76602
C(11) C(7) 3.442(6) ? . 76602
C(12) N(1) 3.544(5) ? . 56501
C(12) C(1) 3.393(5) ? . 56501
C(12) C(2) 3.424(6) ? . 56501
C(12) C(3) 3.575(7) ? . 56501
C(13) C(1) 3.252(6) ? . 56501
C(13) C(2) 3.563(6) ? . 56501
C(13) C(19) 3.376(5) ? . 56501
C(15) C(10) 3.536(7) ? . 45501
C(19) C(1) 3.545(8) ? . 65602
C(19) C(13) 3.376(5) ? . 54501
S(1) H(1) 2.871 ? . 65602
S(1) H(2) 3.530 ? . 65602
S(1) H(4) 3.369 ? . 55401
S(1) H(4) 3.203 ? . 75602
S(1) H(7) 3.388 ? . 76602
S(1) H(8) 3.542 ? . 54501
S(1) H(9) 3.067 ? . 54501
S(1) H(12) 3.244 ? . 65401
S(1) H(13) 3.221 ? . 65602
O(1) H(2) 2.484 ? . 56501
N(1) H(8) 3.279 ? . 54501
N(1) H(9) 3.403 ? . 54501
N(2) H(7) 3.563 ? . 76602
N(5) H(6) 3.061 ? . 45501
N(6) H(1) 3.143 ? . 65602
N(6) H(7) 3.152 ? . 76602
N(6) H(8) 3.309 ? . 54501
N(6) H(9) 2.849 ? . 54501
C(1) H(8) 3.495 ? . 54501
C(1) H(9) 3.231 ? . 54501
C(3) H(2) 3.584 ? . 65702
C(3) H(7) 3.570 ? . 54501
C(3) H(12) 3.523 ? . 65702
C(4) H(8) 3.409 ? . 54501
C(5) H(8) 3.239 ? . 54501
C(6) H(7) 3.371 ? . 76602
C(7) H(7) 3.588 ? . 76602
C(8) H(6) 3.398 ? . 76602
C(9) H(6) 3.543 ? . 76602
C(11) H(5) 3.590 ? . 76602
C(11) H(8) 3.336 ? . 77602
C(12) H(8) 3.123 ? . 77602
C(13) H(1) 3.263 ? . 56501
C(14) H(6) 2.879 ? . 45501
C(14) H(7) 3.306 ? . 45501
C(15) H(6) 2.809 ? . 45501
C(15) H(7) 3.243 ? . 45501
C(16) H(6) 2.906 ? . 45501
C(17) H(3) 2.883 ? . 65702
C(17) H(5) 2.917 ? . 45501
C(17) H(6) 3.063 ? . 45501
C(18) H(3) 3.167 ? . 65702
C(18) H(5) 3.083 ? . 45501
C(18) H(6) 3.128 ? . 45501
C(19) H(1) 2.707 ? . 65602
C(19) H(2) 3.457 ? . 65602
C(19) H(7) 2.945 ? . 76602
C(19) H(8) 3.119 ? . 54501
C(19) H(9) 2.603 ? . 54501
C(20) H(11) 3.492 ? . .
C(20) H(11) 3.492 ? . 66702
H(1) S(1) 2.871 ? . 65602
H(1) N(6) 3.143 ? . 65602
H(1) C(13) 3.263 ? . 54501
H(1) C(19) 2.707 ? . 65602
H(1) H(9) 3.122 ? . 54501
H(2) S(1) 3.530 ? . 65602
H(2) O(1) 2.484 ? . 54501
H(2) C(3) 3.584 ? . 65702
H(2) C(19) 3.457 ? . 65602
H(3) C(17) 2.883 ? . 65702
H(3) C(18) 3.167 ? . 65702
H(3) H(7) 3.568 ? . 54501
H(3) H(12) 2.597 ? . 65702
H(3) H(13) 3.080 ? . 65702
H(4) S(1) 3.369 ? . 55601
H(4) S(1) 3.203 ? . 75602
H(4) H(12) 3.471 ? . 65501
H(5) C(11) 3.590 ? . 76602
H(5) C(17) 2.917 ? . 65501
H(5) C(18) 3.083 ? . 65501
H(5) H(12) 2.802 ? . 65501
H(5) H(13) 3.087 ? . 65501
H(6) N(5) 3.061 ? . 65501
H(6) C(8) 3.398 ? . 76602
H(6) C(9) 3.543 ? . 76602
H(6) C(14) 2.879 ? . 65501
H(6) C(15) 2.809 ? . 65501
H(6) C(16) 2.906 ? . 65501
H(6) C(17) 3.063 ? . 65501
H(6) C(18) 3.128 ? . 65501
H(6) H(10) 3.371 ? . 65501
H(6) H(11) 3.278 ? . 65501
H(7) S(1) 3.388 ? . 76602
H(7) N(2) 3.563 ? . 76602
H(7) N(6) 3.152 ? . 76602
H(7) C(3) 3.570 ? . 56501
H(7) C(6) 3.371 ? . 76602
H(7) C(7) 3.588 ? . 76602
H(7) C(14) 3.306 ? . 65501
H(7) C(15) 3.243 ? . 65501
H(7) C(19) 2.945 ? . 76602
H(7) H(3) 3.568 ? . 56501
H(7) H(8) 2.852 ? . 77602
H(7) H(10) 3.183 ? . 65501
H(7) H(11) 3.089 ? . 65501
H(8) S(1) 3.542 ? . 56501
H(8) N(1) 3.279 ? . 56501
H(8) N(6) 3.309 ? . 56501
H(8) C(1) 3.495 ? . 56501
H(8) C(4) 3.409 ? . 56501
H(8) C(5) 3.239 ? . 56501
H(8) C(11) 3.336 ? . 77602
H(8) C(12) 3.123 ? . 77602
H(8) C(19) 3.119 ? . 56501
H(8) H(7) 2.852 ? . 77602
H(8) H(8) 2.405 ? . 77602
H(9) S(1) 3.067 ? . 56501
H(9) N(1) 3.403 ? . 56501
H(9) N(6) 2.849 ? . 56501
H(9) C(1) 3.231 ? . 56501
H(9) C(19) 2.603 ? . 56501
H(9) H(1) 3.122 ? . 56501
H(9) H(9) 3.185 ? . 67602
H(10) H(6) 3.371 ? . 45501
H(10) H(7) 3.183 ? . 45501
H(11) C(20) 3.492 ? . .
H(11) H(6) 3.278 ? . 45501
H(11) H(7) 3.089 ? . 45501
H(12) S(1) 3.244 ? . 45601
H(12) C(3) 3.523 ? . 65702
H(12) H(3) 2.597 ? . 65702
H(12) H(4) 3.471 ? . 45501
H(12) H(5) 2.802 ? . 45501
H(13) S(1) 3.221 ? . 65602
H(13) H(3) 3.080 ? . 65702
H(13) H(5) 3.087 ? . 45501

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

# 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

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