#------------------------------------------------------------------------------
#$Date: 2025-11-06 02:27:54 +0200 (Thu, 06 Nov 2025) $
#$Revision: 303206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/98/7719808.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719808
loop_
_publ_author_name
'Amanyazova, Botagoz'
'Shatruk, Michael'
'Yergeshbayeva, Sandugash'
'Choi, Eun Sang'
'Erkasov, Rakhmetulla'
_publ_section_title
;
 Spin-Crossover Semiconductors Based on Homoleptic Tris-Diimine Fe(II)
 Complexes with Fractionally Charged TCNQ•δ- Anions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02365C
_journal_year                    2025
_chemical_formula_moiety         'C18 H15 Fe N9 S3, 3(C12 H4 N4)'
_chemical_formula_sum            'C54 H27 Fe N21 S3'
_chemical_formula_weight         1121.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-01-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-25 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.304(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.6774(11)
_cell_length_b                   9.8498(3)
_cell_length_c                   15.4982(5)
_cell_measurement_reflns_used    6740
_cell_measurement_temperature    229.99(13)
_cell_measurement_theta_max      32.9980
_cell_measurement_theta_min      3.6470
_cell_volume                     5087.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.67a (release 29-08-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      229.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  30.00   0.50   72.17    --   13.10 -83.00  21.00  144
  2  ω     -9.00  21.00   0.50   72.17    --  -13.57  83.00 142.00   60
  3  ω    -39.00 -13.00   0.50   72.17    --  -13.57  83.00 142.00   52
  4  ω     51.00  85.00   0.50   72.17    --   13.10 178.00 -60.00   68
  5  ω    -25.00   7.00   0.50   72.17    --  -13.57 -77.00 -30.00   64
  6  ω    -19.00  59.00   0.50   72.17    --  -13.57  19.00 120.00  156
  7  ω    -23.00  12.00   0.50   72.17    --  -13.57 -83.00  21.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0184522000
_diffrn_orient_matrix_UB_12      -0.0097520000
_diffrn_orient_matrix_UB_13      -0.0277388000
_diffrn_orient_matrix_UB_21      -0.0029090000
_diffrn_orient_matrix_UB_22      -0.0620209000
_diffrn_orient_matrix_UB_23      0.0214778000
_diffrn_orient_matrix_UB_31      -0.0101965000
_diffrn_orient_matrix_UB_32      0.0352542000
_diffrn_orient_matrix_UB_33      0.0301552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22209
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         3.353
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       needle
_exptl_crystal_F_000             2288
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.173
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0757P)²+15.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4475
_reflns_number_total             6273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02365c2.cif
_cod_data_source_block           structure1_230K
_cod_database_code               7719808
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         FeC54N21S3H27
_chemical_oxdiff_usercomment     'black rod, solvent MeCN, rcn ratio 1:1.5'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Shared sites
{N5A, C1B}
{C9, N5B}
{C10, N2}
3. Restrained distances
 C6-C7
 1.38 with sigma of 0.01
 S2-C6
 1.73 with sigma of 0.01
 C8-C7
 1.38 with sigma of 0.01
 S2-C8
 1.73 with sigma of 0.01
 C3-C2
 1.38 with sigma of 0.01
 C3-C1
 1.38 with sigma of 0.01
 C4-C3B
 1.38 with sigma of 0.01
 C3B-C5
 1.38 with sigma of 0.01
 S1A-C4
 1.73 with sigma of 0.01
 S1A-C5
 1.73 with sigma of 0.01
 S1B-C1
 1.73 with sigma of 0.01
 S1B-C2
 1.73 with sigma of 0.01
 C8-H8
 0.94 with sigma of 0.01
4. Restrained planarity
 N3, C3B, C4, C5, C9
 with sigma of 0.1
 N4, N5A, C1, C2, C3
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(N2)
Uanis(C9) = Uanis(N5B)
Uanis(N5A) = Uanis(C1B)
Uanis(S2) = Uanis(C7)
Uanis(C3B) = Uanis(C3)
Uanis(S1B) = Uanis(S1A)
Uanis(N7A) = Uanis(N7B)
Uanis(C11A) = Uanis(C11B)
Uanis(C10A) = Uanis(C10B)
Uanis(C9A) = Uanis(C9B)
Uanis(N6A) = Uanis(N6B)
Uanis(C12B) = Uanis(C12A)
Uanis(C17A) = Uanis(C17B)
Uanis(C16A) = Uanis(C16B)
Uanis(C15A) = Uanis(C15B)
Uanis(C14A) = Uanis(C14B)
Uanis(C13A) = Uanis(C13B)
Uanis(C18A) = Uanis(C18B)
Uanis(C20A) = Uanis(C20B)
Uanis(N9A) = Uanis(N9B)
Uanis(N8A) = Uanis(N8B)
Uanis(C19A) = Uanis(C19B)
6. Others
 Sof(S1B)=Sof(C3B)=Sof(H3B)=1-FVAR(1)
 Sof(S1A)=Sof(C3)=Sof(H3)=FVAR(1)
 Sof(N5B)=Sof(H5B)=Sof(C1B)=Sof(H1B)=1-FVAR(2)
 Sof(N5A)=Sof(H5A)=Sof(C9)=Sof(H9)=FVAR(2)
 Sof(N6B)=Sof(N7B)=Sof(N8B)=Sof(N9B)=Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=
 Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(C16B)=Sof(H16B)=
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=1-FVAR(3)
 Sof(N6A)=Sof(N7A)=Sof(N8A)=Sof(N9A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=FVAR(3)
 Fixed Sof: S2(0.5) N2(0.5) H2A(0.5) N10(0.5) N11(0.5) N12(0.5) N13(0.5)
 C7(0.5) H7(0.5) C10(0.5) H10(0.5) C21(0.5) C22(0.5) C23(0.5) C24(0.5) C25(0.5)
 H25(0.5) C26(0.5) H26(0.5) C27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5)
 C30(0.5) C31(0.5) C32(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), N5A(H5A), N5B(H5B), C1B(H1B), C2(H2), C3(H3), C3B(H3B), C5(H5),
 C7(H7), C9(H9), C10(H10), C13A(H13A), C13B(H13B), C14A(H14A), C14B(H14B),
 C16A(H16A), C16B(H16B), C17A(H17A), C17B(H17B), C25(H25), C26(H26), C28(H28),
 C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.620
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.68974(10) 0.750000 0.0674(3) Uani 1 2 d S T P . .
S1A S 0.47083(11) 0.8461(4) 1.01540(19) 0.0903(8) Uani 0.477(4) 1 d D . P A 3
S1B S 0.40501(11) 0.9452(5) 0.84916(18) 0.0903(8) Uani 0.523(4) 1 d D . P A 4
S2 S 0.44897(11) 0.2588(3) 0.7205(4) 0.0902(9) Uani 0.5 1 d D . P B 2
N1 N 0.45955(10) 0.5167(5) 0.7273(2) 0.0720(10) Uani 1 1 d . . . . .
N2 N 0.42130(14) 0.4852(8) 0.7027(3) 0.109(2) Uani 0.5 1 d . . P B 4
H2A H 0.403746 0.549854 0.690896 0.131 Uiso 0.5 1 calc R U P B 4
H8 H 0.3828(7) 0.329(6) 0.683(4) 0.131 Uiso 1 1 d D U . C 4
N3 N 0.49968(11) 0.7152(5) 0.8884(2) 0.0740(10) Uani 1 1 d . . . . .
N4 N 0.45042(10) 0.8309(4) 0.7585(2) 0.0658(9) Uani 1 1 d . . . . .
N5A N 0.42013(13) 0.8927(5) 0.7030(2) 0.0750(13) Uani 0.60(4) 1 d . . P A 3
H5A H 0.418223 0.887304 0.646500 0.090 Uiso 0.60(4) 1 calc R U P A 3
N5B N 0.52167(12) 0.6691(6) 0.9637(3) 0.0896(18) Uani 0.40(4) 1 d . . P A 3
H5B H 0.541423 0.611801 0.965384 0.108 Uiso 0.40(4) 1 calc R U P A 3
N6A N 0.3352(2) 0.5962(14) 0.7189(10) 0.084(2) Uani 0.658(8) 1 d . . P D 7
N6B N 0.3499(5) 0.614(3) 0.719(2) 0.084(2) Uani 0.342(8) 1 d . . P D 8
N7A N 0.4079(3) 0.5317(14) 0.9820(7) 0.099(3) Uani 0.658(8) 1 d . . P D 7
N7B N 0.4167(7) 0.550(3) 0.9489(15) 0.099(3) Uani 0.342(8) 1 d . . P D 8
N8A N 0.1276(5) 0.628(2) 0.9546(15) 0.074(3) Uani 0.658(8) 1 d . . P D 7
N8B N 0.1373(12) 0.610(5) 0.946(3) 0.074(3) Uani 0.342(8) 1 d . . P D 8
N9A N 0.1987(3) 0.5844(14) 1.2131(8) 0.062(2) Uani 0.658(8) 1 d . . P D 7
N9B N 0.2112(7) 0.572(3) 1.2037(17) 0.062(2) Uani 0.342(8) 1 d . . P D 8
N10 N 0.3165(6) 0.264(2) 0.7688(14) 0.093(5) Uani 0.5 1 d . . P E -1
N11 N 0.3811(4) 0.230(2) 1.0270(14) 0.112(5) Uani 0.5 1 d . . P E -1
N12 N 0.1020(3) 0.3081(14) 0.9832(11) 0.093(4) Uani 0.5 1 d . . P E -1
N13 N 0.1707(4) 0.258(2) 1.2463(11) 0.068(3) Uani 0.5 1 d . . P E -1
C1 C 0.44429(12) 0.8575(5) 0.8387(3) 0.0681(11) Uani 1 1 d D . . . .
C1B C 0.42013(13) 0.8927(5) 0.7030(2) 0.0750(13) Uani 0.40(4) 1 d . . P A 4
H1B H 0.418070 0.886868 0.641956 0.090 Uiso 0.40(4) 1 calc R U P A 4
C2 C 0.39471(15) 0.9596(6) 0.7419(3) 0.0873(15) Uani 1 1 d D . . . .
H2 H 0.373130 1.010048 0.712760 0.105 Uiso 1 1 calc R U . A 4
C3 C 0.4081(4) 0.9357(16) 0.8283(6) 0.070(2) Uani 0.477(4) 1 d D . P A 3
H3 H 0.395272 0.966602 0.874556 0.084 Uiso 0.477(4) 1 calc R U P A 3
C3B C 0.4768(3) 0.7920(11) 1.0025(4) 0.070(2) Uani 0.523(4) 1 d D . P A 4
H3B H 0.459272 0.832261 1.037064 0.084 Uiso 0.523(4) 1 calc R U P A 4
C4 C 0.47159(13) 0.7986(6) 0.9095(2) 0.0729(12) Uani 1 1 d D . . . .
C5 C 0.50932(16) 0.7221(8) 1.0343(3) 0.115(2) Uani 1 1 d D . . . .
H5 H 0.520923 0.712231 1.092890 0.138 Uiso 1 1 calc R U . A 4
C6 C 0.47879(13) 0.3951(5) 0.7371(3) 0.0769(13) Uani 1 1 d D . . . .
C7 C 0.4474(3) 0.3024(12) 0.7205(17) 0.0902(9) Uani 0.5 1 d D . P B 1
H7 H 0.451476 0.208203 0.725512 0.108 Uiso 0.5 1 calc R U P B 1
C8 C 0.40952(14) 0.3587(7) 0.6958(3) 0.0966(18) Uani 1 1 d D . . . .
C9 C 0.52167(12) 0.6691(6) 0.9637(3) 0.0896(18) Uani 0.60(4) 1 d . . P A 4
H9 H 0.543012 0.607191 0.965516 0.108 Uiso 0.60(4) 1 calc R U P A 4
C9A C 0.3368(4) 0.5838(15) 0.7986(10) 0.064(2) Uani 0.658(8) 1 d . . P D 7
C9B C 0.3462(9) 0.604(3) 0.782(2) 0.064(2) Uani 0.342(8) 1 d . . P D 8
C10 C 0.42130(14) 0.4852(8) 0.7027(3) 0.109(2) Uani 0.5 1 d . . P B 3
H10 H 0.402333 0.555053 0.689947 0.131 Uiso 0.5 1 calc R U P B 3
C10A C 0.3373(2) 0.5676(9) 0.8902(6) 0.0507(17) Uani 0.658(8) 1 d . . P D 7
C10B C 0.3474(6) 0.592(2) 0.8725(14) 0.0507(17) Uani 0.342(8) 1 d . . P D 8
C11A C 0.3760(2) 0.5473(11) 0.9402(7) 0.068(2) Uani 0.658(8) 1 d . . P D 7
C11B C 0.3871(6) 0.568(2) 0.9179(15) 0.068(2) Uani 0.342(8) 1 d . . P D 8
C12A C 0.3028(2) 0.5750(10) 0.9288(6) 0.0434(16) Uani 0.658(8) 1 d . . P D 7
C12B C 0.3137(6) 0.591(2) 0.9129(14) 0.0434(16) Uani 0.342(8) 1 d . . P D 8
C13A C 0.2636(2) 0.5958(11) 0.8764(7) 0.0401(18) Uani 0.658(8) 1 d . . P D 7
H13A H 0.261695 0.605002 0.815536 0.048 Uiso 0.658(8) 1 calc R U P D 7
C13B C 0.2760(5) 0.603(2) 0.8677(16) 0.0401(18) Uani 0.342(8) 1 d . . P D 8
H13B H 0.273550 0.611215 0.806666 0.048 Uiso 0.342(8) 1 calc R U P D 8
C14A C 0.23021(19) 0.6019(10) 0.9149(5) 0.0380(16) Uani 0.658(8) 1 d . . P D 7
H14A H 0.205374 0.615627 0.879734 0.046 Uiso 0.658(8) 1 calc R U P D 7
C14B C 0.2425(5) 0.606(2) 0.9035(13) 0.0380(16) Uani 0.342(8) 1 d . . P D 8
H14B H 0.217539 0.615631 0.868093 0.046 Uiso 0.342(8) 1 calc R U P D 8
C15A C 0.2309(2) 0.5887(9) 1.0058(6) 0.0387(17) Uani 0.658(8) 1 d . . P D 7
C15B C 0.2445(4) 0.593(2) 1.0013(16) 0.0387(17) Uani 0.342(8) 1 d . . P D 8
C16A C 0.2695(2) 0.5707(9) 1.0580(5) 0.0428(17) Uani 0.658(8) 1 d . . P D 7
H16A H 0.271042 0.566199 1.118972 0.051 Uiso 0.658(8) 1 calc R U P D 7
C16B C 0.2836(5) 0.576(2) 1.0479(13) 0.0428(17) Uani 0.342(8) 1 d . . P D 8
H16B H 0.287310 0.561581 1.108420 0.051 Uiso 0.342(8) 1 calc R U P D 8
C17A C 0.3036(3) 0.5602(9) 1.0215(6) 0.0456(18) Uani 0.658(8) 1 d . . P D 7
H17A H 0.328072 0.543091 1.057148 0.055 Uiso 0.658(8) 1 calc R U P D 7
C17B C 0.3150(6) 0.582(2) 1.0053(13) 0.0456(18) Uani 0.342(8) 1 d . . P D 8
H17B H 0.340557 0.579763 1.039029 0.055 Uiso 0.342(8) 1 calc R U P D 8
C18A C 0.1968(2) 0.5978(8) 1.0464(5) 0.0414(15) Uani 0.658(8) 1 d . . P D 7
C18B C 0.2102(6) 0.5929(19) 1.0344(12) 0.0414(15) Uani 0.342(8) 1 d . . P D 8
C19A C 0.1579(2) 0.6154(14) 0.9945(9) 0.0518(19) Uani 0.658(8) 1 d . . P D 7
C19B C 0.1704(6) 0.603(3) 0.992(2) 0.0518(19) Uani 0.342(8) 1 d . . P D 8
C20A C 0.1976(2) 0.5885(9) 1.1369(6) 0.0482(15) Uani 0.658(8) 1 d . . P D 7
C20B C 0.2120(4) 0.581(2) 1.1342(14) 0.0482(15) Uani 0.342(8) 1 d . . P D 8
C21 C 0.3512(4) 0.2271(14) 0.9862(8) 0.072(3) Uani 0.5 1 d . . P E -1
C22 C 0.3137(4) 0.2379(12) 0.9325(7) 0.056(3) Uani 0.5 1 d . . P E -1
C23 C 0.3147(4) 0.2517(14) 0.8417(9) 0.067(3) Uani 0.5 1 d . . P E -1
C24 C 0.2778(3) 0.2445(10) 0.9680(7) 0.042(2) Uani 0.5 1 d . . P E -1
C25 C 0.2774(4) 0.2304(11) 1.0604(7) 0.045(3) Uani 0.5 1 d . . P E -1
H25 H 0.301688 0.215213 1.097194 0.054 Uiso 0.5 1 calc R U P E -1
C26 C 0.2433(3) 0.2384(12) 1.0952(8) 0.040(2) Uani 0.5 1 d . . P E -1
H26 H 0.244907 0.230573 1.156050 0.048 Uiso 0.5 1 calc R U P E -1
C27 C 0.2043(3) 0.2582(8) 1.0453(6) 0.039(2) Uani 0.5 1 d . . P E -1
C28 C 0.2048(4) 0.2714(14) 0.9526(8) 0.051(2) Uani 0.5 1 d . . P E -1
H28 H 0.180352 0.284990 0.915900 0.061 Uiso 0.5 1 calc R U P E -1
C29 C 0.2391(4) 0.2649(11) 0.9166(7) 0.047(3) Uani 0.5 1 d . . P E -1
H29 H 0.237606 0.274134 0.855818 0.056 Uiso 0.5 1 calc R U P E -1
C30 C 0.1695(3) 0.2678(10) 1.0801(8) 0.0475(19) Uani 0.5 1 d . . P E -1
C31 C 0.1697(3) 0.2611(13) 1.1716(10) 0.054(2) Uani 0.5 1 d . . P E -1
C32 C 0.1312(4) 0.2857(11) 1.0284(8) 0.061(2) Uani 0.5 1 d . . P E -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.3104
0 -1 1 0.2987
1 0 -1 0.1122
-2 2 -1 0.2907
2 -2 1 0.3188
-1 -1 2 0.2321
2 -1 1 0.2675
1 -1 2 0.2239
-1 1 -2 0.2151
-2 1 -2 0.2092
2 -1 2 0.2225
0 0 -1 0.0917
1 0 2 0.0976
-1 0 -2 0.0816
-1 0 -1 0.0760
2 0 1 0.0899
-2 0 -1 0.0855
-1 0 0 0.0915
1 0 0 0.1175
0 -1 -2 0.2357
0 1 2 0.2579
-1 -1 -2 0.2202
2 1 2 0.2331
2 1 1 0.2645
-2 1 2 0.2773
2 -1 -2 0.2589
-2 0 1 0.1373
2 0 -1 0.1335
-2 -1 0 0.2851
2 1 0 0.2947
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 77.1(2) . 2_656 ?
N1 Fe1 N4 161.95(13) . 2_656 ?
N1 Fe1 N4 92.39(14) 2_656 2_656 ?
N1 Fe1 N4 92.40(14) . . ?
N1 Fe1 N4 161.95(13) 2_656 . ?
N3 Fe1 N1 99.13(14) 2_656 2_656 ?
N3 Fe1 N1 99.13(14) . . ?
N3 Fe1 N1 91.33(15) . 2_656 ?
N3 Fe1 N1 91.33(15) 2_656 . ?
N3 Fe1 N3 166.6(2) 2_656 . ?
N3 Fe1 N4 75.73(14) . . ?
N3 Fe1 N4 75.74(14) 2_656 2_656 ?
N3 Fe1 N4 95.68(13) 2_656 . ?
N3 Fe1 N4 95.68(13) . 2_656 ?
N4 Fe1 N4 101.3(2) . 2_656 ?
C4 S1A C5 81.9(3) . . ?
C1 S1B C2 90.1(3) . . ?
C8 S2 C6 90.1(3) . . ?
N2 N1 Fe1 142.0(4) . . ?
N2 N1 C6 104.7(5) . . ?
C6 N1 Fe1 113.2(3) . . ?
C10 N1 Fe1 142.0(4) . . ?
C10 N1 C6 104.7(5) . . ?
N1 N2 H2A 119.4 . . ?
C8 N2 N1 121.1(6) . . ?
C8 N2 H2A 119.4 . . ?
N5B N3 Fe1 136.8(3) . . ?
C4 N3 Fe1 115.0(3) . . ?
C4 N3 N5B 108.2(4) . . ?
C4 N3 C9 108.2(4) . . ?
C9 N3 Fe1 136.8(3) . . ?
N5A N4 Fe1 138.1(3) . . ?
C1 N4 Fe1 114.1(3) . . ?
C1 N4 N5A 107.4(3) . . ?
C1 N4 C1B 107.4(3) . . ?
C1B N4 Fe1 138.1(3) . . ?
N4 N5A H5A 122.8 . . ?
C2 N5A N4 114.4(4) . . ?
C2 N5A H5A 122.8 . . ?
N3 N5B H5B 123.9 . . ?
C5 N5B N3 112.1(5) . . ?
C5 N5B H5B 123.9 . . ?
N4 C1 S1B 116.4(3) . . ?
N4 C1 C3 104.3(5) . . ?
N4 C1 C4 117.9(4) . . ?
C3 C1 C4 137.6(5) . . ?
C4 C1 S1B 125.5(3) . . ?
N4 C1B H1B 122.8 . . ?
C2 C1B N4 114.4(4) . . ?
C2 C1B H1B 122.8 . . ?
S1B C2 H2 124.2 . . ?
N5A C2 C3 102.7(5) . . ?
C1B C2 S1B 111.5(4) . . ?
C1B C2 H2 124.2 . . ?
C1 C3 H3 124.5 . . ?
C2 C3 C1 111.0(7) . . ?
C2 C3 H3 124.5 . . ?
C4 C3B H3B 124.1 . . ?
C5 C3B H3B 124.1 . . ?
C5 C3B C4 111.9(6) . . ?
N3 C4 S1A 121.0(3) . . ?
N3 C4 C1 117.2(3) . . ?
N3 C4 C3B 103.4(5) . . ?
C1 C4 S1A 121.5(4) . . ?
C3B C4 C1 139.1(5) . . ?
N5B C5 S1A 116.2(4) . . ?
C3B C5 H5 128.1 . . ?
C3B C5 C9 103.7(5) . . ?
C9 C5 H5 128.1 . . ?
N1 C6 S2 115.1(4) . . ?
N1 C6 C6 118.2(2) . 2_656 ?
N1 C6 C7 102.7(6) . . ?
C6 C6 S2 126.7(2) 2_656 . ?
C7 C6 C6 139.0(5) . 2_656 ?
C6 C7 H7 122.2 . . ?
C8 C7 C6 115.6(9) . . ?
C8 C7 H7 122.2 . . ?
N2 C8 H8 126(4) . . ?
N3 C9 H9 123.9 . . ?
C5 C9 N3 112.1(5) . . ?
C5 C9 H9 123.9 . . ?
N6A C9A C10A 178.0(12) . . ?
N6B C9B C10B 171(3) . . ?
N1 C10 H10 119.4 . . ?
C8 C10 N1 121.1(6) . . ?
C8 C10 H10 119.4 . . ?
C11A C10A C9A 115.7(7) . . ?
C12A C10A C9A 122.3(9) . . ?
C12A C10A C11A 122.0(8) . . ?
C9B C10B C11B 113.2(18) . . ?
C12B C10B C9B 123(2) . . ?
C12B C10B C11B 123(2) . . ?
N7A C11A C10A 179.3(13) . . ?
N7B C11B C10B 178(2) . . ?
C10A C12A C13A 121.0(8) . . ?
C10A C12A C17A 122.0(8) . . ?
C17A C12A C13A 117.0(6) . . ?
C10B C12B C17B 123(2) . . ?
C13B C12B C10B 122(2) . . ?
C13B C12B C17B 114.3(18) . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A C12A 120.3(9) . . ?
C14A C13A H13A 119.9 . . ?
C12B C13B H13B 117.6 . . ?
C14B C13B C12B 125(2) . . ?
C14B C13B H13B 117.6 . . ?
C13A C14A H14A 118.6 . . ?
C13A C14A C15A 122.9(7) . . ?
C15A C14A H14A 118.6 . . ?
C13B C14B H14B 120.0 . . ?
C13B C14B C15B 120.0(18) . . ?
C15B C14B H14B 120.0 . . ?
C14A C15A C16A 117.2(5) . . ?
C18A C15A C14A 123.4(6) . . ?
C18A C15A C16A 119.4(8) . . ?
C16B C15B C14B 115.1(16) . . ?
C18B C15B C14B 118.1(16) . . ?
C18B C15B C16B 127(2) . . ?
C15A C16A H16A 119.2 . . ?
C17A C16A C15A 121.7(8) . . ?
C17A C16A H16A 119.2 . . ?
C15B C16B H16B 120.3 . . ?
C17B C16B C15B 119(2) . . ?
C17B C16B H16B 120.3 . . ?
C12A C17A H17A 119.5 . . ?
C16A C17A C12A 120.9(8) . . ?
C16A C17A H17A 119.5 . . ?
C12B C17B H17B 116.9 . . ?
C16B C17B C12B 126.2(19) . . ?
C16B C17B H17B 116.9 . . ?
C15A C18A C19A 119.8(8) . . ?
C15A C18A C20A 123.5(7) . . ?
C20A C18A C19A 116.7(7) . . ?
C15B C18B C19B 130.0(19) . . ?
C15B C18B C20B 118.4(18) . . ?
C19B C18B C20B 111.6(18) . . ?
N8A C19A C18A 179(2) . . ?
N8B C19B C18B 173(3) . . ?
N9A C20A C18A 178.0(12) . . ?
N9B C20B C18B 176.4(18) . . ?
N11 C21 C22 174.1(16) . . ?
C21 C22 C23 116.4(11) . . ?
C24 C22 C21 121.5(10) . . ?
C24 C22 C23 121.9(11) . . ?
N10 C23 C22 178.2(17) . . ?
C22 C24 C25 121.2(10) . . ?
C22 C24 C29 123.6(10) . . ?
C29 C24 C25 115.2(8) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(11) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 118.0 . . ?
C25 C26 C27 124.0(12) . . ?
C27 C26 H26 118.0 . . ?
C26 C27 C28 114.1(10) . . ?
C30 C27 C26 124.5(10) . . ?
C30 C27 C28 121.4(9) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.5(13) . . ?
C29 C28 H28 118.7 . . ?
C24 C29 H29 118.8 . . ?
C28 C29 C24 122.4(10) . . ?
C28 C29 H29 118.8 . . ?
C27 C30 C31 120.8(9) . . ?
C27 C30 C32 123.0(10) . . ?
C31 C30 C32 116.2(8) . . ?
N13 C31 C30 178.4(13) . . ?
N12 C32 C30 174.3(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.178(4) 2_656 ?
Fe1 N1 2.178(4) . ?
Fe1 N3 2.161(3) . ?
Fe1 N3 2.161(3) 2_656 ?
Fe1 N4 2.191(4) . ?
Fe1 N4 2.191(4) 2_656 ?
S1A C4 1.710(4) . ?
S1A C5 1.774(6) . ?
S1B C1 1.608(5) . ?
S1B C2 1.655(5) . ?
S2 C6 1.674(5) . ?
S2 C8 1.653(6) . ?
N1 N2 1.326(6) . ?
N1 C6 1.361(6) . ?
N1 C10 1.326(6) . ?
N2 H2A 0.8700 . ?
N2 C8 1.308(9) . ?
N3 N5B 1.367(5) . ?
N3 C4 1.329(6) . ?
N3 C9 1.367(5) . ?
N4 N5A 1.378(5) . ?
N4 C1 1.316(5) . ?
N4 C1B 1.378(5) . ?
N5A H5A 0.8700 . ?
N5A C2 1.296(6) . ?
N5B H5B 0.8700 . ?
N5B C5 1.331(7) . ?
N6A C9A 1.23(2) . ?
N6B C9B 1.01(5) . ?
N7A C11A 1.183(14) . ?
N7B C11B 1.06(3) . ?
N8A C19A 1.12(2) . ?
N8B C19B 1.23(6) . ?
N9A C20A 1.177(15) . ?
N9B C20B 1.08(3) . ?
N10 C23 1.15(2) . ?
N11 C21 1.11(2) . ?
N12 C32 1.14(2) . ?
N13 C31 1.15(3) . ?
C1 C3 1.431(8) . ?
C1 C4 1.447(6) . ?
C1B H1B 0.9400 . ?
C1B C2 1.296(6) . ?
C2 H2 0.9400 . ?
C2 C3 1.371(8) . ?
C3 H3 0.9400 . ?
C3B H3B 0.9400 . ?
C3B C4 1.428(7) . ?
C3B C5 1.327(7) . ?
C5 H5 0.9400 . ?
C5 C9 1.331(7) . ?
C6 C6 1.426(9) 2_656 ?
C6 C7 1.392(9) . ?
C7 H7 0.9400 . ?
C7 C8 1.392(10) . ?
C8 H8 0.939(10) . ?
C8 C10 1.308(9) . ?
C9 H9 0.9400 . ?
C9A C10A 1.426(17) . ?
C9B C10B 1.40(4) . ?
C10 H10 0.9400 . ?
C10A C11A 1.431(13) . ?
C10A C12A 1.383(8) . ?
C10B C11B 1.44(3) . ?
C10B C12B 1.373(18) . ?
C12A C13A 1.459(11) . ?
C12A C17A 1.441(11) . ?
C12B C13B 1.37(3) . ?
C12B C17B 1.43(3) . ?
C13A H13A 0.9400 . ?
C13A C14A 1.350(7) . ?
C13B H13B 0.9400 . ?
C13B C14B 1.327(16) . ?
C14A H14A 0.9400 . ?
C14A C15A 1.411(13) . ?
C14B H14B 0.9400 . ?
C14B C15B 1.51(3) . ?
C15A C16A 1.437(9) . ?
C15A C18A 1.390(8) . ?
C15B C16B 1.42(2) . ?
C15B C18B 1.330(16) . ?
C16A H16A 0.9400 . ?
C16A C17A 1.356(8) . ?
C16B H16B 0.9400 . ?
C16B C17B 1.326(18) . ?
C17A H17A 0.9400 . ?
C17B H17B 0.9400 . ?
C18A C19A 1.445(11) . ?
C18A C20A 1.402(12) . ?
C18B C19B 1.41(3) . ?
C18B C20B 1.54(3) . ?
C21 C22 1.412(16) . ?
C22 C23 1.420(17) . ?
C22 C24 1.402(12) . ?
C24 C25 1.441(15) . ?
C24 C29 1.439(15) . ?
C25 H25 0.9400 . ?
C25 C26 1.341(12) . ?
C26 H26 0.9400 . ?
C26 C27 1.436(13) . ?
C27 C28 1.444(16) . ?
C27 C30 1.365(13) . ?
C28 H28 0.9400 . ?
C28 C29 1.357(13) . ?
C29 H29 0.9400 . ?
C30 C31 1.419(19) . ?
C30 C32 1.428(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C8 178.4(4) . . . . ?
Fe1 N1 C6 S2 179.9(3) . . . . ?
Fe1 N1 C6 C6 1.9(6) . . . 2_656 ?
Fe1 N1 C6 C7 179.5(11) . . . . ?
Fe1 N1 C10 C8 178.4(4) . . . . ?
Fe1 N3 N5B C5 177.5(4) . . . . ?
Fe1 N3 C4 S1A -172.1(3) . . . . ?
Fe1 N3 C4 C1 2.0(5) . . . . ?
Fe1 N3 C4 C3B 177.3(5) . . . . ?
Fe1 N3 C9 C5 177.5(4) . . . . ?
Fe1 N4 N5A C2 172.9(4) . . . . ?
Fe1 N4 C1 S1B -172.6(3) . . . . ?
Fe1 N4 C1 C3 -172.8(8) . . . . ?
Fe1 N4 C1 C4 3.5(5) . . . . ?
Fe1 N4 C1B C2 172.9(4) . . . . ?
S1B C1 C4 N3 171.9(4) . . . . ?
S1B C1 C4 C3B -1.2(12) . . . . ?
N1 C6 C7 C8 3(2) . . . . ?
N2 N1 C6 C6 179.4(5) . . . 2_656 ?
N3 N5B C5 S1A -4.4(8) . . . . ?
N4 N5A C2 C3 -2.6(10) . . . . ?
N4 C1 C3 C2 -3.1(14) . . . . ?
N4 C1 C4 S1A 170.4(4) . . . . ?
N4 C1 C4 N3 -3.8(7) . . . . ?
N4 C1 C4 C3B -176.8(9) . . . . ?
N4 C1B C2 S1B -2.7(6) . . . . ?
N5A N4 C1 C3 1.4(9) . . . . ?
N5A N4 C1 C4 177.7(4) . . . . ?
N5A C2 C3 C1 3.4(14) . . . . ?
N5B N3 C4 S1A 6.9(6) . . . . ?
N5B N3 C4 C1 -178.9(4) . . . . ?
C1 S1B C2 C1B 3.0(5) . . . . ?
C1 N4 N5A C2 0.7(6) . . . . ?
C1 N4 C1B C2 0.7(6) . . . . ?
C1B N4 C1 S1B 1.7(5) . . . . ?
C1B N4 C1 C4 177.7(4) . . . . ?
C2 S1B C1 N4 -2.7(5) . . . . ?
C2 S1B C1 C4 -178.4(5) . . . . ?
C3 C1 C4 S1A -14.9(14) . . . . ?
C3 C1 C4 N3 170.9(12) . . . . ?
C3B C5 C9 N3 5.8(9) . . . . ?
C4 S1A C5 N5B 6.4(6) . . . . ?
C4 N3 N5B C5 -1.3(7) . . . . ?
C4 N3 C9 C5 -1.3(7) . . . . ?
C4 C1 C3 C2 -178.2(6) . . . . ?
C4 C3B C5 C9 -8.2(10) . . . . ?
C5 S1A C4 N3 -7.6(5) . . . . ?
C5 S1A C4 C1 178.4(5) . . . . ?
C5 C3B C4 N3 7.6(10) . . . . ?
C5 C3B C4 C1 -178.8(7) . . . . ?
C6 N1 N2 C8 2.3(6) . . . . ?
C6 N1 C10 C8 2.3(6) . . . . ?
C6 C6 C7 C8 -179.8(8) 2_656 . . . ?
C8 S2 C6 N1 2.1(5) . . . . ?
C8 S2 C6 C6 179.8(6) . . . 2_656 ?
C9 N3 C4 C1 -178.9(4) . . . . ?
C9 N3 C4 C3B -3.6(7) . . . . ?
C9A C10A C12A C13A 2.0(15) . . . . ?
C9A C10A C12A C17A -179.1(11) . . . . ?
C9B C10B C12B C13B -1(4) . . . . ?
C9B C10B C12B C17B -178(2) . . . . ?
C10 N1 C6 C6 179.4(5) . . . 2_656 ?
C10A C12A C13A C14A 179.6(9) . . . . ?
C10A C12A C17A C16A 178.6(9) . . . . ?
C10B C12B C13B C14B -178(2) . . . . ?
C10B C12B C17B C16B -178(2) . . . . ?
C11A C10A C12A C13A 179.9(10) . . . . ?
C11A C10A C12A C17A -1.2(14) . . . . ?
C11B C10B C12B C13B -175(2) . . . . ?
C11B C10B C12B C17B 8(3) . . . . ?
C12A C13A C14A C15A -0.1(15) . . . . ?
C12B C13B C14B C15B 0(4) . . . . ?
C13A C12A C17A C16A -2.5(13) . . . . ?
C13A C14A C15A C16A 1.3(14) . . . . ?
C13A C14A C15A C18A 178.5(9) . . . . ?
C13B C12B C17B C16B 5(3) . . . . ?
C13B C14B C15B C16B -1(3) . . . . ?
C13B C14B C15B C18B -179(2) . . . . ?
C14A C15A C16A C17A -3.2(13) . . . . ?
C14A C15A C18A C19A 3.1(15) . . . . ?
C14A C15A C18A C20A -178.2(9) . . . . ?
C14B C15B C16B C17B 4(3) . . . . ?
C14B C15B C18B C19B 1(4) . . . . ?
C14B C15B C18B C20B -179.5(17) . . . . ?
C15A C16A C17A C12A 3.8(14) . . . . ?
C15B C16B C17B C12B -6(3) . . . . ?
C16A C15A C18A C19A -179.8(9) . . . . ?
C16A C15A C18A C20A -1.0(14) . . . . ?
C16B C15B C18B C19B -177(2) . . . . ?
C16B C15B C18B C20B 3(3) . . . . ?
C17A C12A C13A C14A 0.6(14) . . . . ?
C17B C12B C13B C14B -1(4) . . . . ?
C18A C15A C16A C17A 179.5(9) . . . . ?
C18B C15B C16B C17B -178(2) . . . . ?
C21 C22 C24 C25 -4.6(18) . . . . ?
C21 C22 C24 C29 175.5(10) . . . . ?
C22 C24 C25 C26 179.0(12) . . . . ?
C22 C24 C29 C28 -179.7(13) . . . . ?
C23 C22 C24 C25 -179.9(11) . . . . ?
C23 C22 C24 C29 0.2(18) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C24 C29 C28 0.4(16) . . . . ?
C25 C26 C27 C28 -1.0(18) . . . . ?
C25 C26 C27 C30 -179.3(12) . . . . ?
C26 C27 C28 C29 0.3(19) . . . . ?
C26 C27 C30 C31 1.2(16) . . . . ?
C26 C27 C30 C32 -179.1(10) . . . . ?
C27 C28 C29 C24 0(2) . . . . ?
C28 C27 C30 C31 -177.0(11) . . . . ?
C28 C27 C30 C32 2.7(16) . . . . ?
C29 C24 C25 C26 -1.1(16) . . . . ?
C30 C27 C28 C29 178.6(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0034 1.0004 -0.0054 0.0089 -0.0592 0.0453
0.0035 -0.9999 1.0064 -0.0182 0.0836 -0.0049
0.9999 -0.0005 -1.0010 0.0093 -0.0244 -0.0404
-2.0071 2.0000 -1.0115 0.0456 -0.1399 0.0605
2.0071 -2.0000 1.0115 -0.0456 0.1399 -0.0605
-0.9963 -0.9993 2.0073 -0.0276 0.1080 0.0355
2.0038 -0.9994 1.0058 -0.0551 0.0778 -0.0253
1.0039 -0.9989 2.0068 -0.0644 0.1021 0.0151
-1.0039 0.9989 -2.0068 0.0644 -0.1021 -0.0151
-2.0040 0.9987 -2.0065 0.0829 -0.0992 -0.0049
2.0040 -0.9987 2.0065 -0.0829 0.0992 0.0049
-0.0003 -0.0008 -1.0007 0.0278 -0.0214 -0.0302
1.0006 0.0017 2.0012 -0.0740 0.0400 0.0502
-1.0006 -0.0017 -2.0012 0.0740 -0.0400 -0.0502
-1.0004 -0.0010 -1.0005 0.0462 -0.0185 -0.0200
2.0005 0.0012 1.0002 -0.0647 0.0156 0.0098
-2.0005 -0.0012 -1.0002 0.0647 -0.0156 -0.0098
-1.0001 -0.0002 0.0003 0.0184 0.0029 0.0102
1.0001 0.0002 -0.0003 -0.0184 -0.0029 -0.0102
0.0028 -1.0021 -1.9958 0.0651 0.0193 -0.0955
-0.0028 1.0021 1.9958 -0.0651 -0.0193 0.0955
-0.9973 -1.0023 -1.9955 0.0835 0.0222 -0.0853
1.9975 1.0026 1.9953 -0.1020 -0.0251 0.0751
1.9972 1.0018 0.9946 -0.0742 -0.0466 0.0449
-2.0030 1.0017 1.9963 -0.0282 -0.0134 0.1159
2.0030 -1.0017 -1.9963 0.0282 0.0134 -0.1159
-2.0000 0.0003 1.0012 0.0091 0.0273 0.0506
2.0000 -0.0003 -1.0012 -0.0091 -0.0273 -0.0506
-1.9969 -1.0010 0.0062 0.0464 0.0680 -0.0147
1.9969 1.0010 -0.0062 -0.0464 -0.0680 0.0147
