#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:29:51 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302654 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719302.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_7719302
loop_
_publ_author_name
'Zenno, Hikaru'
'Hieda, Rui'
'Nakao, Ryosuke'
'Sekine, Yoshihiro'
'Hayami, Shinya'
_publ_section_title
;
 Hidden spin state accessed by light irradiation in an iron(III) high-spin
 complex.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13426
_journal_page_last               13430
_journal_paper_doi               10.1039/d5dt01604e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C32 H22 Fe N4 O2, Cl, H2 O, C H3 O'
_chemical_formula_sum            'C33 H27 Cl Fe N4 O4'
_chemical_formula_weight         635.912
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2025-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.724(2)
_cell_angle_beta                 103.828(2)
_cell_angle_gamma                110.816(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7901(2)
_cell_length_b                   11.2361(2)
_cell_length_c                   15.8049(3)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.8120
_cell_measurement_theta_min      2.9100
_cell_volume                     1401.64(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9922
_diffrn_measured_fraction_theta_max 0.9922
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  97.00   0.50    0.07    --   44.46-139.00 151.00  124
  2  ω     73.00 107.00   0.50    0.29    --  107.00-139.00 151.00   68
  3  ω     45.00  70.00   0.50    0.29    --  107.00-131.00 -33.00   50
  4  ω     53.00  92.00   0.50    0.29    --  107.00 -94.00   0.00   78
  5  ω     35.00  91.00   0.50    0.29    --  107.00 -94.00 -30.00  112
  6  ω     34.00  91.00   0.50    0.29    --  107.00 -94.00 -60.00  114
  7  ω     33.00  91.00   0.50    0.29    --  107.00 -94.00-120.00  116
  8  ω     46.00  78.00   0.50    0.29    --  107.00 -94.00-180.00   64
  9  ω     65.00  92.00   0.50    0.29    --  107.00 -94.00-150.00   54
 10  ω     67.00  92.00   0.50    0.29    --  107.00 -92.00-175.53   50
 11  ω     67.00  92.00   0.50    0.29    --  107.00 -94.00 -90.00   50
 12  ω     56.00  86.00   0.50    0.07    --   44.46-131.00 -33.00   60
 13  ω     37.00  92.00   0.50    0.29    --  107.00 -94.00  30.00  110
 14  ω     33.00  92.00   0.50    0.29    --  107.00 -94.00 150.00  118
 15  ω     99.00 166.00   0.50    0.29    --  107.00  30.00  60.00  134
 16  ω    103.00 138.00   0.50    0.29    --  107.00  15.00  30.00   70
 17  ω    102.00 132.00   0.50    0.29    --  107.00  15.00 -30.00   60
 18  ω    100.00 166.00   0.50    0.29    --  107.00  30.00-150.00  132
 19  ω    100.00 127.00   0.50    0.29    --  107.00 139.00-147.00   54
 20  ω    101.00 132.00   0.50    0.29    --  107.00 131.00  37.00   62
 21  ω     38.00  63.00   0.50    0.29    --  107.00 -77.00 -30.00   50
 22  ω     43.00  68.00   0.50    0.29    --  107.00 -77.00  30.00   50
 23  ω    -16.00  22.00   0.50    0.07    --  -44.46  38.00   0.00   76
 24  ω    -10.00  28.00   0.50    0.07    --  -44.46  38.00 -30.00   76
 25  ω    -15.00  29.00   0.50    0.07    --  -44.46  38.00 -60.00   88
 26  ω    -17.00  23.00   0.50    0.07    --  -44.46  38.00-150.00   80
 27  ω    -76.00 -32.00   0.50    0.07    --  -44.46 139.00-147.00   88
 28  ω    -93.00 -68.00   0.50    0.29    -- -104.00 139.00-147.00   50
 29  ω    -48.00 -21.00   0.50    0.07    --  -44.46 131.00  37.00   54
 30  ω    -89.00 -63.00   0.50    0.07    --  -44.46 131.00  37.00   52
 31  ω    -97.00 -39.00   0.50    0.29    -- -104.00 131.00  37.00  116
 32  ω    -59.00 -31.00   0.50    0.29    -- -104.00  77.00  60.00   56
 33  ω    -67.00 -42.00   0.50    0.29    -- -104.00  77.00 120.00   50
 34  ω    -71.00 -40.00   0.50    0.29    -- -104.00  77.00 150.00   62
 35  ω    -65.00 -31.00   0.50    0.29    -- -104.00  77.00-180.00   68
 36  ω    -73.00 -32.00   0.50    0.29    -- -104.00  77.00-120.00   82
 37  ω   -131.00-101.00   0.50    0.29    -- -104.00 -15.00  90.00   60
 38  ω   -132.00 -99.00   0.50    0.29    -- -104.00 -15.00 120.00   66
 39  ω   -131.00 -95.00   0.50    0.29    -- -104.00 -15.00 150.00   72
 40  ω   -126.00 -95.00   0.50    0.29    -- -104.00 -15.00 -30.00   62
 41  ω   -129.00 -96.00   0.50    0.29    -- -104.00 -15.00 -60.00   66
 42  ω   -133.00-103.00   0.50    0.29    -- -104.00 -15.00-150.00   60
 43  ω   -111.00 -49.00   0.50    0.07    --  -44.46 -38.00-180.00  124
 44  ω   -119.00 -59.00   0.50    0.07    --  -44.46 -38.00  30.00  120
 45  ω   -109.00 -39.00   0.50    0.07    --  -44.46 -38.00  60.00  140
 46  ω   -127.00-102.00   0.50    0.29    -- -104.00-131.00 -33.00   50
 47  ω   -120.00 -85.00   0.50    0.29    -- -104.00-139.00 151.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0455301000
_diffrn_orient_matrix_UB_12      0.0164782000
_diffrn_orient_matrix_UB_13      0.1013572000
_diffrn_orient_matrix_UB_21      0.0806713000
_diffrn_orient_matrix_UB_22      0.1470254000
_diffrn_orient_matrix_UB_23      0.0037690000
_diffrn_orient_matrix_UB_31      -0.1715542000
_diffrn_orient_matrix_UB_32      0.0097996000
_diffrn_orient_matrix_UB_33      -0.0029340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.9922
_diffrn_reflns_Laue_measured_fraction_max 0.9922
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15535
_diffrn_reflns_point_group_measured_fraction_full 0.9922
_diffrn_reflns_point_group_measured_fraction_max 0.9922
_diffrn_reflns_theta_full        67.0533
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             658.697
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.9453
_refine_diff_density_min         -0.6844
_refine_diff_density_rms         0.1105
_refine_ls_d_res_high            0.8372
_refine_ls_d_res_low             15.1825
_refine_ls_goodness_of_fit_ref   1.0777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0777
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0909P)²+2.3132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1621
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4672
_reflns_number_total             4987
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt01604e2.cif
_cod_data_source_block           230714qsalFeCl
_cod_depositor_comments          'Adding full bibliography for 7719302.cif.'
_cod_database_code               7719302
_chemical_oxdiff_formula         'C H N O Fe Cl'
_chemical_oxdiff_usercomment     100
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H2bd(0.6) H2be(0.6) H2bf(0.6) H2aa(0.4) H2ab(0.4) H2ac(0.4)
 O1(0.6) H1(0.6) O3(0.4) H3(0.4) H1(0.6) H1(0.6)
3.a Free rotating group:
 O013(H01a,H01b)
3.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J), C00M(H00M), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C014(H014), C015(H015), C016(H016)
3.c Idealised Me refined as rotating group:
 C2(H2bd,H2be,H2bf), C2(H2aa,H2ab,H2ac)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.230
_oxdiff_exptl_absorpt_empirical_full_min 0.585
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_disorder_group
Fe01 Fe 0.30169(6) 0.33556(5) 0.21242(3) 0.01906(18) Uani 1.000000 . .
Cl02 Cl 0.78599(14) -0.19293(10) 0.32361(8) 0.0441(3) Uani 1.000000 . .
O003 O 0.1354(3) 0.2520(2) 0.10408(16) 0.0306(6) Uani 1.000000 . .
O004 O 0.4853(3) 0.3116(2) 0.17679(17) 0.0289(6) Uani 1.000000 . .
N005 N 0.1402(3) 0.4148(3) 0.25549(18) 0.0212(6) Uani 1.000000 . .
N006 N 0.3891(4) 0.5236(3) 0.18171(18) 0.0223(6) Uani 1.000000 . .
N007 N 0.2056(4) 0.1687(3) 0.26755(18) 0.0223(6) Uani 1.000000 . .
N008 N 0.4575(3) 0.3877(3) 0.34466(18) 0.0206(6) Uani 1.000000 . .
C00A C 0.2969(4) 0.1694(3) 0.3551(2) 0.0239(7) Uani 1.000000 . .
C00B C 0.1676(4) 0.5398(3) 0.2415(2) 0.0225(7) Uani 1.000000 . .
C00C C 0.4338(4) 0.2886(3) 0.3941(2) 0.0230(7) Uani 1.000000 . .
C00D C 0.3019(5) 0.6023(3) 0.2028(2) 0.0257(7) Uani 1.000000 . .
C00E C -0.0001(5) 0.1452(4) 0.0832(2) 0.0297(8) Uani 1.000000 . .
C00F C 0.0622(5) 0.0727(3) 0.2308(2) 0.0255(7) Uani 1.000000 . .
H00F H 0.0245(5) 0.0068(3) 0.2651(2) 0.0306(9) Uiso 1.000000 R .
C00G C 0.5062(5) 0.5682(4) 0.1417(2) 0.0276(8) Uani 1.000000 . .
H00G H 0.5287(5) 0.6530(4) 0.1278(2) 0.0331(9) Uiso 1.000000 R .
C00H C -0.0422(5) 0.0582(3) 0.1440(2) 0.0299(8) Uani 1.000000 . .
C00I C 0.5881(4) 0.3787(4) 0.1343(2) 0.0259(7) Uani 1.000000 . .
C00J C 0.6921(5) 0.5205(4) 0.4642(2) 0.0326(8) Uani 1.000000 . .
H00J H 0.7808(5) 0.6020(4) 0.4867(2) 0.0391(10) Uiso 1.000000 R .
C00K C 0.5370(5) 0.3026(4) 0.4802(2) 0.0296(8) Uani 1.000000 . .
C00L C 0.0734(4) 0.6076(4) 0.2656(2) 0.0258(7) Uani 1.000000 . .
C00M C 0.5813(4) 0.4998(4) 0.3795(2) 0.0274(8) Uani 1.000000 . .
H00M H 0.5961(4) 0.5692(4) 0.3461(2) 0.0329(9) Uiso 1.000000 R .
C00N C 0.6714(5) 0.4232(4) 0.5135(2) 0.0351(9) Uani 1.000000 . .
H00N H 0.7471(5) 0.4360(4) 0.5703(2) 0.0421(11) Uiso 1.000000 R .
C00O C 0.6033(5) 0.5037(4) 0.1169(2) 0.0293(8) Uani 1.000000 . .
C00P C 0.3388(5) 0.7302(4) 0.1931(3) 0.0330(8) Uani 1.000000 . .
H00P H 0.4307(5) 0.7744(4) 0.1701(3) 0.0395(10) Uiso 1.000000 R .
C00Q C 0.2424(5) 0.7955(4) 0.2167(3) 0.0342(9) Uani 1.000000 . .
H00Q H 0.2698(5) 0.8832(4) 0.2088(3) 0.0411(10) Uiso 1.000000 R .
C00R C 0.1100(5) 0.7368(4) 0.2509(2) 0.0287(8) Uani 1.000000 . .
H00R H 0.0437(5) 0.7819(4) 0.2644(2) 0.0344(9) Uiso 1.000000 R .
C00S C 0.7213(5) 0.5708(4) 0.0699(3) 0.0329(8) Uani 1.000000 . .
H00S H 0.7324(5) 0.6552(4) 0.0582(3) 0.0395(10) Uiso 1.000000 R .
C00T C 0.2666(5) 0.0688(4) 0.4039(2) 0.0326(8) Uani 1.000000 . .
H00T H 0.1764(5) -0.0112(4) 0.3788(2) 0.0391(10) Uiso 1.000000 R .
C00U C 0.0192(5) 0.3585(4) 0.2940(3) 0.0289(8) Uani 1.000000 . .
H00U H -0.0016(5) 0.2721(4) 0.3039(3) 0.0347(9) Uiso 1.000000 R .
C00V C 0.5014(5) 0.1974(4) 0.5279(3) 0.0367(9) Uani 1.000000 . .
H00V H 0.5697(5) 0.2051(4) 0.5859(3) 0.0440(11) Uiso 1.000000 R .
C00W C 0.8033(5) 0.3908(4) 0.0590(3) 0.0361(9) Uani 1.000000 . .
H00W H 0.8714(5) 0.3527(4) 0.0389(3) 0.0434(11) Uiso 1.000000 R .
C00X C -0.0793(5) 0.4189(4) 0.3209(3) 0.0322(8) Uani 1.000000 . .
H00X H -0.1629(5) 0.3747(4) 0.3491(3) 0.0387(10) Uiso 1.000000 R .
C00Y C -0.0534(4) 0.5427(4) 0.3061(2) 0.0295(8) Uani 1.000000 . .
H00Y H -0.1204(4) 0.5847(4) 0.3230(2) 0.0354(9) Uiso 1.000000 R .
C00Z C 0.6930(5) 0.3233(4) 0.1041(3) 0.0344(9) Uani 1.000000 . .
H00Z H 0.6862(5) 0.2395(4) 0.1154(3) 0.0413(10) Uiso 1.000000 R .
C010 C -0.1094(6) 0.1150(4) -0.0028(3) 0.0380(9) Uani 1.000000 . .
H010 H -0.0817(6) 0.1705(4) -0.0450(3) 0.0457(11) Uiso 1.000000 R .
C011 C 0.3679(6) 0.0839(4) 0.4903(3) 0.0377(9) Uani 1.000000 . .
H011 H 0.3436(6) 0.0143(4) 0.5233(3) 0.0453(11) Uiso 1.000000 R .
C012 C -0.1942(6) -0.0530(4) 0.1170(3) 0.0406(10) Uani 1.000000 . .
H012 H -0.2227(6) -0.1111(4) 0.1576(3) 0.0487(12) Uiso 1.000000 R .
O013 O 0.9381(6) 0.2286(4) 0.5179(3) 0.0791(13) Uani 1.000000 . .
H01a H 0.916(11) 0.186(7) 0.4659(19) 0.1186(19) Uiso 1.000000 G .
H01b H 0.998(10) 0.195(7) 0.553(4) 0.1186(19) Uiso 1.000000 G .
C014 C 0.8170(5) 0.5139(4) 0.0422(3) 0.0353(9) Uani 1.000000 . .
H014 H 0.8944(5) 0.5588(4) 0.0110(3) 0.0423(11) Uiso 1.000000 R .
C015 C -0.3004(6) -0.0782(5) 0.0338(3) 0.0507(12) Uani 1.000000 . .
H015 H -0.4030(6) -0.1519(5) 0.0172(3) 0.0608(14) Uiso 1.000000 R .
C016 C -0.2559(6) 0.0061(4) -0.0266(3) 0.0483(12) Uani 1.000000 . .
H016 H -0.3278(6) -0.0121(4) -0.0849(3) 0.0580(14) Uiso 1.000000 R .
C2 C 0.6353(11) 0.0736(9) 0.2946(6) 0.102(3) Uiso 1.000000 . .
H2bd H 0.609(7) 0.028(12) 0.235(3) 0.153(4) Uiso 0.600000 GR -1
H2be H 0.552(2) 0.025(12) 0.324(5) 0.153(4) Uiso 0.600000 GR -1
H2bf H 0.632(5) 0.1596(9) 0.291(8) 0.153(4) Uiso 0.600000 GR -1
H2aa H 0.744(4) 0.113(18) 0.281(7) 0.153(4) Uiso 0.400000 GR -2
H2ab H 0.640(18) 0.117(17) 0.351(2) 0.153(4) Uiso 0.400000 GR -2
H2ac H 0.610(14) -0.0180(10) 0.298(9) 0.153(4) Uiso 0.400000 GR -2
O1 O 0.8088(5) 0.0857(3) 0.3462(2) 0.0189(7) Uani 0.600000 . -1
O3 O 0.5235(12) 0.0856(9) 0.2362(7) 0.061(2) Uani 0.400000 . -2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe -1.15373 3.21308 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O004 Fe01 O003 95.10(11) . . ?
N005 Fe01 O003 92.52(11) . . ?
N005 Fe01 O004 164.77(11) . . ?
N006 Fe01 O003 99.02(11) . . ?
N006 Fe01 O004 87.93(11) . . ?
N006 Fe01 N005 77.84(11) . . ?
N007 Fe01 O003 88.67(11) . . ?
N007 Fe01 O004 102.06(11) . . ?
N007 Fe01 N005 91.27(11) . . ?
N007 Fe01 N006 166.87(11) . . ?
N008 Fe01 O003 166.27(11) . . ?
N008 Fe01 O004 88.74(11) . . ?
N008 Fe01 N005 86.95(10) . . ?
N008 Fe01 N006 94.28(11) . . ?
N008 Fe01 N007 77.63(11) . . ?
C00E O003 Fe01 132.7(2) . . ?
C00I O004 Fe01 132.1(2) . . ?
C00B N005 Fe01 114.9(2) . . ?
C00U N005 Fe01 128.0(2) . . ?
C00U N005 C00B 117.1(3) . . ?
C00D N006 Fe01 115.3(2) . . ?
C00G N006 Fe01 124.8(2) . . ?
C00G N006 C00D 119.7(3) . . ?
C00A N007 Fe01 115.6(2) . . ?
C00F N007 Fe01 124.6(2) . . ?
C00F N007 C00A 119.4(3) . . ?
C00C N008 Fe01 114.6(2) . . ?
C00M N008 Fe01 126.5(2) . . ?
C00M N008 C00C 118.5(3) . . ?
C00C C00A N007 114.4(3) . . ?
C00T C00A N007 126.9(3) . . ?
C00T C00A C00C 118.6(3) . . ?
C00D C00B N005 117.2(3) . . ?
C00L C00B N005 122.8(3) . . ?
C00L C00B C00D 120.0(3) . . ?
C00A C00C N008 117.1(3) . . ?
C00K C00C N008 122.2(3) . . ?
C00K C00C C00A 120.6(3) . . ?
C00B C00D N006 114.7(3) . . ?
C00P C00D N006 126.9(3) . . ?
C00P C00D C00B 118.3(3) . . ?
C00H C00E O003 122.7(3) . . ?
C010 C00E O003 119.1(3) . . ?
C010 C00E C00H 118.2(4) . . ?
H00F C00F N007 117.1(2) . . ?
C00H C00F N007 125.8(3) . . ?
C00H C00F H00F 117.1(2) . . ?
H00G C00G N006 116.7(2) . . ?
C00O C00G N006 126.6(3) . . ?
C00O C00G H00G 116.7(2) . . ?
C00F C00H C00E 123.9(3) . . ?
C012 C00H C00E 119.2(3) . . ?
C012 C00H C00F 116.9(3) . . ?
C00O C00I O004 123.5(3) . . ?
C00Z C00I O004 118.4(3) . . ?
C00Z C00I C00O 118.1(3) . . ?
C00M C00J H00J 120.2(2) . . ?
C00N C00J H00J 120.2(2) . . ?
C00N C00J C00M 119.6(4) . . ?
C00N C00K C00C 117.1(3) . . ?
C00V C00K C00C 118.9(4) . . ?
C00V C00K C00N 124.1(4) . . ?
C00R C00L C00B 120.0(3) . . ?
C00Y C00L C00B 117.5(3) . . ?
C00Y C00L C00R 122.4(3) . . ?
C00J C00M N008 122.6(4) . . ?
H00M C00M N008 118.7(2) . . ?
H00M C00M C00J 118.7(2) . . ?
C00K C00N C00J 119.9(3) . . ?
H00N C00N C00J 120.0(2) . . ?
H00N C00N C00K 120.0(2) . . ?
C00I C00O C00G 123.8(3) . . ?
C00S C00O C00G 116.6(3) . . ?
C00S C00O C00I 119.6(3) . . ?
H00P C00P C00D 119.6(2) . . ?
C00Q C00P C00D 120.7(4) . . ?
C00Q C00P H00P 119.6(2) . . ?
H00Q C00Q C00P 119.0(2) . . ?
C00R C00Q C00P 122.0(4) . . ?
C00R C00Q H00Q 119.0(2) . . ?
C00Q C00R C00L 118.9(3) . . ?
H00R C00R C00L 120.6(2) . . ?
H00R C00R C00Q 120.6(2) . . ?
H00S C00S C00O 120.0(2) . . ?
C014 C00S C00O 120.1(4) . . ?
C014 C00S H00S 120.0(3) . . ?
H00T C00T C00A 119.7(2) . . ?
C011 C00T C00A 120.6(4) . . ?
C011 C00T H00T 119.7(2) . . ?
H00U C00U N005 118.0(2) . . ?
C00X C00U N005 123.9(3) . . ?
C00X C00U H00U 118.0(2) . . ?
H00V C00V C00K 120.0(2) . . ?
C011 C00V C00K 120.1(4) . . ?
C011 C00V H00V 120.0(2) . . ?
C00Z C00W H00W 119.4(2) . . ?
C014 C00W H00W 119.4(2) . . ?
C014 C00W C00Z 121.1(4) . . ?
H00X C00X C00U 120.5(2) . . ?
C00Y C00X C00U 119.1(4) . . ?
C00Y C00X H00X 120.5(2) . . ?
C00X C00Y C00L 119.6(3) . . ?
H00Y C00Y C00L 120.2(2) . . ?
H00Y C00Y C00X 120.2(2) . . ?
C00W C00Z C00I 120.3(4) . . ?
H00Z C00Z C00I 119.9(2) . . ?
H00Z C00Z C00W 119.9(2) . . ?
H010 C010 C00E 119.5(2) . . ?
C016 C010 C00E 121.0(4) . . ?
C016 C010 H010 119.5(3) . . ?
C00V C011 C00T 121.2(4) . . ?
H011 C011 C00T 119.4(2) . . ?
H011 C011 C00V 119.4(2) . . ?
H012 C012 C00H 119.2(2) . . ?
C015 C012 C00H 121.5(4) . . ?
C015 C012 H012 119.2(3) . . ?
H01b O013 H01a 104.5 . . ?
C00W C014 C00S 120.9(4) . . ?
H014 C014 C00S 119.6(3) . . ?
H014 C014 C00W 119.6(2) . . ?
H015 C015 C012 120.5(3) . . ?
C016 C015 C012 119.1(4) . . ?
C016 C015 H015 120.5(3) . . ?
C015 C016 C010 121.1(4) . . ?
H016 C016 C010 119.5(3) . . ?
H016 C016 C015 119.5(3) . . ?
H2be C2 H2bd 109.5 . . ?
H2bf C2 H2bd 109.5 . . ?
H2bf C2 H2be 109.5 . . ?
H2aa C2 H2bd 79.5 . . ?
H2aa C2 H2be 159.5 . . ?
H2aa C2 H2bf 83.5 . . ?
H2ab C2 H2bd 169.6 . . ?
H2ab C2 H2be 63.9 . . ?
H2ab C2 H2bf 67.5 . . ?
H2ab C2 H2aa 109.5 . . ?
H2ac C2 H2bd 71.1 . . ?
H2ac C2 H2be 59.2 . . ?
H2ac C2 H2bf 166.7 . . ?
H2ac C2 H2aa 109.5 . . ?
H2ac C2 H2ab 109.5 . . ?
O1 C2 H2bd 109.5 . . ?
O1 C2 H2be 109.5 . . ?
O1 C2 H2bf 109.5 . . ?
O1 C2 H2aa 50.2 . . ?
O1 C2 H2ab 80.7 . . ?
O1 C2 H2ac 82.2 . . ?
O3 C2 H2bd 61.5 . . ?
O3 C2 H2be 90.9 . . ?
O3 C2 H2bf 61.6 . . ?
O3 C2 H2aa 109.5 . . ?
O3 C2 H2ab 109.5 . . ?
O3 C2 H2ac 109.5 . . ?
O3 C2 O1 159.7 . . ?
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
Fe01 O003 1.904(3) . ?
Fe01 O004 1.929(2) . ?
Fe01 N005 2.139(3) . ?
Fe01 N006 2.101(3) . ?
Fe01 N007 2.090(3) . ?
Fe01 N008 2.129(3) . ?
O003 C00E 1.314(5) . ?
O004 C00I 1.300(4) . ?
N005 C00B 1.377(5) . ?
N005 C00U 1.331(5) . ?
N006 C00D 1.433(5) . ?
N006 C00G 1.298(5) . ?
N007 C00A 1.422(4) . ?
N007 C00F 1.309(5) . ?
N008 C00C 1.375(5) . ?
N008 C00M 1.323(5) . ?
C00A C00C 1.429(5) . ?
C00A C00T 1.382(5) . ?
C00B C00D 1.434(5) . ?
C00B C00L 1.408(5) . ?
C00C C00K 1.410(5) . ?
C00D C00P 1.381(5) . ?
C00E C00H 1.419(5) . ?
C00E C010 1.409(5) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.422(5) . ?
C00G H00G 0.9500 . ?
C00G C00O 1.407(5) . ?
C00H C012 1.421(6) . ?
C00I C00O 1.410(5) . ?
C00I C00Z 1.434(5) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.407(5) . ?
C00J C00N 1.358(6) . ?
C00K C00N 1.416(6) . ?
C00K C00V 1.413(6) . ?
C00L C00R 1.415(5) . ?
C00L C00Y 1.412(5) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O C00S 1.436(5) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.402(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.367(6) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C014 1.356(6) . ?
C00T H00T 0.9500 . ?
C00T C011 1.406(6) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.399(5) . ?
C00V H00V 0.9500 . ?
C00V C011 1.373(6) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.372(6) . ?
C00W C014 1.389(6) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.368(6) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C016 1.379(6) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C015 1.367(6) . ?
O013 H01a 0.8700 . ?
O013 H01b 0.8699 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C016 1.401(7) . ?
C016 H016 0.9500 . ?
C2 H2bd 0.9800 . ?
C2 H2be 0.9800 . ?
C2 H2bf 0.9800 . ?
C2 H2aa 0.9800 . ?
C2 H2ab 0.9800 . ?
C2 H2ac 0.9800 . ?
C2 O1 1.503(9) . ?
C2 O3 1.228(12) . ?
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
Fe01 O003 C00E C00H -6.3(4) . . . . ?
Fe01 O003 C00E C010 173.5(3) . . . . ?
Fe01 O004 C00I C00O 11.5(3) . . . . ?
Fe01 O004 C00I C00Z -169.1(3) . . . . ?
Fe01 N005 C00B C00D -1.7(2) . . . . ?
Fe01 N005 C00B C00L -180.0(2) . . . . ?
Fe01 N005 C00U C00X 179.3(3) . . . . ?
Fe01 N006 C00D C00B -0.2(2) . . . . ?
Fe01 N006 C00D C00P 176.9(3) . . . . ?
Fe01 N006 C00G C00O -4.4(3) . . . . ?
Fe01 N007 C00A C00C 4.3(2) . . . . ?
Fe01 N007 C00A C00T -175.4(3) . . . . ?
Fe01 N007 C00F C00H 7.7(3) . . . . ?
Fe01 N008 C00C C00A -7.2(2) . . . . ?
Fe01 N008 C00C C00K 173.8(2) . . . . ?
Fe01 N008 C00M C00J -171.5(3) . . . . ?
O003 C00E C00H C00F -4.4(4) . . . . ?
O003 C00E C00H C012 177.9(4) . . . . ?
O003 C00E C010 C016 -177.9(4) . . . . ?
O004 C00I C00O C00G -1.5(4) . . . . ?
O004 C00I C00O C00S 179.6(3) . . . . ?
O004 C00I C00Z C00W 180.0(3) . . . . ?
N005 C00B C00D N006 1.3(3) . . . . ?
N005 C00B C00D C00P -176.0(3) . . . . ?
N005 C00B C00L C00R 178.8(3) . . . . ?
N005 C00B C00L C00Y 0.2(4) . . . . ?
N005 C00U C00X C00Y 1.0(4) . . . . ?
N006 C00D C00B C00L 179.5(3) . . . . ?
N006 C00D C00P C00Q -179.8(4) . . . . ?
N006 C00G C00O C00I -1.4(4) . . . . ?
N006 C00G C00O C00S 177.5(4) . . . . ?
N007 C00A C00C N008 2.0(3) . . . . ?
N007 C00A C00C C00K -179.0(3) . . . . ?
N007 C00A C00T C011 -179.9(4) . . . . ?
N007 C00F C00H C00E 2.8(4) . . . . ?
N007 C00F C00H C012 -179.4(4) . . . . ?
N008 C00C C00A C00T -178.2(3) . . . . ?
N008 C00C C00K C00N -1.9(4) . . . . ?
N008 C00C C00K C00V 178.0(4) . . . . ?
N008 C00M C00J C00N -1.0(4) . . . . ?
C00A C00C C00K C00N 179.1(4) . . . . ?
C00A C00C C00K C00V -0.9(4) . . . . ?
C00A C00T C011 C00V -1.4(5) . . . . ?
C00B C00D C00P C00Q -2.9(4) . . . . ?
C00B C00L C00R C00Q -2.9(4) . . . . ?
C00B C00L C00Y C00X 0.5(4) . . . . ?
C00C C00K C00N C00J 2.5(4) . . . . ?
C00C C00K C00V C011 -0.1(4) . . . . ?
C00D C00P C00Q C00R 0.6(5) . . . . ?
C00E C00H C012 C015 0.2(5) . . . . ?
C00E C010 C016 C015 -0.2(5) . . . . ?
C00F C00H C012 C015 -177.7(4) . . . . ?
C00G C00O C00I C00Z 179.0(4) . . . . ?
C00G C00O C00S C014 -178.7(3) . . . . ?
C00H C012 C015 C016 1.5(5) . . . . ?
C00I C00O C00S C014 0.3(4) . . . . ?
C00I C00Z C00W C014 0.6(4) . . . . ?
C00J C00N C00K C00V -177.5(4) . . . . ?
C00K C00V C011 C00T 1.2(5) . . . . ?
C00L C00R C00Q C00P 2.3(4) . . . . ?
C00L C00Y C00X C00U -1.1(4) . . . . ?
C00O C00S C014 C00W -0.3(4) . . . . ?
C00S C014 C00W C00Z -0.1(5) . . . . ?
C010 C016 C015 C012 -1.6(6) . . . . ?
