#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:23:46 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716287.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_7716287
loop_
_publ_author_name
'Regueiro, Alejandro'
'García-López, Víctor'
'Forment-Aliaga, Alicia'
'Clemente-León, Miguel'
_publ_section_title
;
 Chiral spin-crossover complexes based on an enantiopure Schiff base
 ligand with three chiral carbon centers.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10637
_journal_page_last               10643
_journal_paper_doi               10.1039/d4dt00924j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C23 H25 Fe N6 O S2'
_chemical_formula_sum            'C23 H25 Fe N6 O S2'
_chemical_formula_weight         521.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-02
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.383(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9161(4)
_cell_length_b                   14.5306(6)
_cell_length_c                   9.6438(4)
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    149.8(4)
_cell_measurement_theta_max      24.0450
_cell_measurement_theta_min      3.2560
_cell_volume                     1241.67(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  28.00   1.00    5.00    --  -21.11 -19.00 -60.00  123
  2  ω    -53.00  21.00   1.00    5.00    --  -21.11  77.00 -30.00   74
  3  ω    -24.00  46.00   1.00    5.00    --  -21.11  57.00 120.00   70
  4  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00-150.00   52
  5  ω     14.00  79.00   1.00    5.00    --   21.90  57.00 120.00   65
  6  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00 -30.00   52
  7  ω    -10.00  16.00   1.00    5.00    --   21.90  77.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0795628000
_diffrn_orient_matrix_UB_12      0.0038524000
_diffrn_orient_matrix_UB_13      -0.0029478000
_diffrn_orient_matrix_UB_21      0.0066296000
_diffrn_orient_matrix_UB_22      0.0486285000
_diffrn_orient_matrix_UB_23      0.0032401000
_diffrn_orient_matrix_UB_31      -0.0053921000
_diffrn_orient_matrix_UB_32      0.0019642000
_diffrn_orient_matrix_UB_33      -0.0738904000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.832
_diffrn_reflns_theta_min         2.952
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       prism
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 1535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0538
_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)+(0.0456P)²+0.2115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                4521
_reflns_number_total             6271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00924j2.cif
_cod_data_source_block           agrmos_01sa_vt_2_150_00_auto
_cod_depositor_comments
'Adding full bibliography for 7716275--7716292.cif.'
_cod_database_code               7716287
_shelx_shelxl_version_number     2018/1
_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   0.939
_shelx_estimated_absorpt_t_min   0.570
_reflns_odcompleteness_completeness 90.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.77
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N008-C00O = N7-C8 = N008-C00U = N7-C11
 1.34 with sigma of 0.02
3. Rigid bond restraints
 C00T, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C00T \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Others
 Fixed Sof: N008(0.5) C00K(0.5) H00K(0.5) C00O(0.5) C00T(0.5) H00T(0.5)
 C00U(0.5) H00U(0.5) C00W(0.5) H00W(0.5) C00X(0.5) H00X(0.5) C5(0.5) H5(0.5)
 C6(0.5) H6(0.5) N7(0.5) C8(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C20(0.5)
 H20(0.5)
6.a Ternary CH refined with riding coordinates:
 N005(H005), C00E(H00E), C00I(H00I)
6.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00J(H00C,H00D), C00L(H00F,H00G), C00M(H00J,H00L), C00P(H00M,
 H00N)
6.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C5(H5), C6(H6), C11(H11), C12(H12),
 C20(H20)
6.d Idealised Me refined as rotating group:
 C00V(H00O,H00P,H00V)
;
_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 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.544
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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
Fe01 Fe 0.55035(8) 0.50461(6) 0.68628(7) 0.0377(2) Uani 1 1 d . . . . .
S002 S 0.21681(19) 0.40905(13) 0.27775(15) 0.0576(4) Uani 1 1 d . . . . .
S003 S 0.7037(2) 0.18691(13) 0.74928(19) 0.0674(5) Uani 1 1 d . . . . .
N004 N 0.6462(5) 0.5243(3) 0.9013(4) 0.0391(11) Uani 1 1 d . . . . .
N005 N 0.3564(5) 0.5400(3) 0.8010(4) 0.0321(9) Uani 1 1 d . . . . .
H005 H 0.262709 0.511763 0.752237 0.038 Uiso 1 1 calc R . . . .
O007 O 0.1006(6) 0.4257(4) 0.8529(6) 0.0783(15) Uani 1 1 d . . . . .
N008 N 0.747(2) 0.556(2) 0.587(3) 0.034(5) Uani 0.5 1 d D . P A 1
N009 N 0.4092(6) 0.4693(3) 0.5070(5) 0.0467(12) Uani 1 1 d . . . . .
C00A C 0.1928(8) 0.3704(5) 0.8969(7) 0.0536(16) Uani 1 1 d . . . . .
N00B N 0.6209(7) 0.3706(4) 0.7111(5) 0.0612(15) Uani 1 1 d . . . . .
C00C C 0.5476(6) 0.5197(4) 0.9984(5) 0.0375(12) Uani 1 1 d . . . . .
C00D C 0.3302(7) 0.4446(4) 0.4099(6) 0.0419(13) Uani 1 1 d . . . . .
C00E C 0.3366(6) 0.6421(3) 0.8059(5) 0.0349(11) Uani 1 1 d . . . . .
H00E H 0.414456 0.667392 0.878587 0.042 Uiso 1 1 calc R . . . .
C00F C 0.1639(8) 0.7768(5) 0.8351(7) 0.0583(17) Uani 1 1 d . . . . .
H00A H 0.060102 0.793996 0.852352 0.070 Uiso 1 1 calc R . . . .
H00B H 0.235003 0.805391 0.908875 0.070 Uiso 1 1 calc R . . . .
C00G C 0.3668(6) 0.6814(4) 0.6643(5) 0.0358(11) Uani 1 1 d . . . . .
C00H C 0.5940(7) 0.5266(4) 1.1384(5) 0.0486(15) Uani 1 1 d . . . . .
H00H H 0.522382 0.525665 1.204368 0.058 Uiso 1 1 calc R . . . .
C00I C 0.3848(6) 0.5009(4) 0.9445(4) 0.0357(10) Uani 1 1 d . . . . .
H00I H 0.316906 0.531188 1.006677 0.043 Uiso 1 1 calc R . . . .
C00J C 0.3562(7) 0.3980(4) 0.9409(6) 0.0445(13) Uani 1 1 d . . . . .
H00C H 0.387397 0.372429 1.034819 0.053 Uiso 1 1 calc R . . . .
H00D H 0.420789 0.369487 0.875546 0.053 Uiso 1 1 calc R . . . .
C00K C 0.594(3) 0.693(2) 0.565(3) 0.030(4) Uani 0.5 1 d . . P A 1
H00K H 0.565384 0.752604 0.529689 0.036 Uiso 0.5 1 calc R . P A 1
C00L C 0.3492(7) 0.7859(4) 0.6609(6) 0.0475(14) Uani 1 1 d . . . . .
H00F H 0.426569 0.814110 0.729539 0.057 Uiso 1 1 calc R . . . .
H00G H 0.364921 0.809213 0.567105 0.057 Uiso 1 1 calc R . . . .
C00M C 0.1951(7) 0.8128(4) 0.6945(6) 0.0527(15) Uani 1 1 d . . . . .
H00J H 0.118481 0.788165 0.621781 0.063 Uiso 1 1 calc R . . . .
H00L H 0.186526 0.880695 0.693762 0.063 Uiso 1 1 calc R . . . .
C00N C 0.6550(7) 0.2938(5) 0.7281(6) 0.0492(15) Uani 1 1 d . . . . .
C00O C 0.741(4) 0.645(2) 0.543(3) 0.032(4) Uani 0.5 1 d D . P A 1
C00P C 0.1809(7) 0.6719(4) 0.8422(6) 0.0476(15) Uani 1 1 d . . . . .
H00M H 0.101692 0.643083 0.776101 0.057 Uiso 1 1 calc R . . . .
H00N H 0.166976 0.650457 0.937341 0.057 Uiso 1 1 calc R . . . .
C00Q C 0.7929(7) 0.5334(4) 0.9454(6) 0.0543(17) Uani 1 1 d . . . . .
H00Q H 0.862712 0.537641 0.878083 0.065 Uiso 1 1 calc R . . . .
C00R C 0.7454(8) 0.5348(4) 1.1820(6) 0.0586(19) Uani 1 1 d . . . . .
H00R H 0.779512 0.539096 1.278644 0.070 Uiso 1 1 calc R . . . .
C00S C 0.8470(9) 0.5369(4) 1.0854(7) 0.0592(19) Uani 1 1 d . . . . .
H00S H 0.952301 0.540612 1.113963 0.071 Uiso 1 1 calc R . . . .
C00T C 0.9931(12) 0.5489(11) 0.5053(11) 0.029(2) Uiso 0.5 1 d . U P A 1
H00T H 1.080846 0.513666 0.494755 0.035 Uiso 0.5 1 calc R . P A 1
C00U C 0.8741(11) 0.5122(9) 0.5677(11) 0.033(2) Uiso 0.5 1 d D . P A 1
H00U H 0.883718 0.450318 0.599300 0.039 Uiso 0.5 1 calc R . P A 1
C00V C 0.1570(11) 0.2718(5) 0.9142(9) 0.085(3) Uani 1 1 d . . . . .
H00O H 0.050537 0.260861 0.881048 0.128 Uiso 1 1 calc GR . . . .
H00P H 0.175902 0.255096 1.013072 0.128 Uiso 1 1 calc GR . . . .
H00V H 0.220695 0.234225 0.860022 0.128 Uiso 1 1 calc GR . . . .
C00W C 0.9789(14) 0.6429(10) 0.4569(12) 0.040(3) Uiso 0.5 1 d . . P A 1
H00W H 1.055573 0.670519 0.409849 0.048 Uiso 0.5 1 calc R . P A 1
C00X C 0.8497(14) 0.6924(10) 0.4809(12) 0.042(3) Uiso 0.5 1 d . . P A 1
H00X H 0.837282 0.755322 0.455560 0.050 Uiso 0.5 1 calc R . P A 1
C5 C 0.9870(16) 0.5055(14) 0.5293(14) 0.061(4) Uiso 0.5 1 d . U P A 2
H5 H 1.068248 0.464550 0.520081 0.073 Uiso 0.5 1 calc R . P A 2
C6 C 0.9935(14) 0.5961(12) 0.4795(13) 0.040(3) Uiso 0.5 1 d . . P A 2
H6 H 1.075529 0.616219 0.432214 0.048 Uiso 0.5 1 calc R . P A 2
N7 N 0.751(3) 0.536(2) 0.609(4) 0.064(11) Uani 0.5 1 d D . P A 2
C8 C 0.756(6) 0.626(3) 0.568(4) 0.071(13) Uani 0.5 1 d D . P A 2
C11 C 0.8630(16) 0.4752(11) 0.5920(14) 0.048(3) Uiso 0.5 1 d D . P A 2
H11 H 0.856544 0.413323 0.622371 0.058 Uiso 0.5 1 calc R . P A 2
C12 C 0.8782(18) 0.6542(12) 0.5011(16) 0.060(4) Uiso 0.5 1 d . . P A 2
H12 H 0.881737 0.715950 0.469225 0.072 Uiso 0.5 1 calc R . P A 2
C20 C 0.631(3) 0.681(2) 0.589(3) 0.043(7) Uani 0.5 1 d . . P A 2
H20 H 0.631655 0.745026 0.567105 0.052 Uiso 0.5 1 calc R . P A 2
N2 N 0.5130(5) 0.6443(3) 0.6377(5) 0.0409(11) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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_
_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
N004 Fe01 N005 74.85(16) . . ?
N004 Fe01 N008 96.9(8) . . ?
N005 Fe01 N008 146.5(7) . . ?
N009 Fe01 N004 163.88(19) . . ?
N009 Fe01 N005 92.20(17) . . ?
N009 Fe01 N008 99.2(8) . . ?
N009 Fe01 N2 89.22(18) . . ?
N00B Fe01 N004 86.02(18) . . ?
N00B Fe01 N005 114.1(2) . . ?
N00B Fe01 N008 97.2(7) . . ?
N00B Fe01 N009 90.73(19) . . ?
N00B Fe01 N7 89.3(9) . . ?
N00B Fe01 N2 169.0(2) . . ?
N7 Fe01 N004 92.9(10) . . ?
N7 Fe01 N005 152.2(9) . . ?
N7 Fe01 N009 102.8(10) . . ?
N7 Fe01 N2 79.9(9) . . ?
N2 Fe01 N004 96.96(17) . . ?
N2 Fe01 N005 76.93(16) . . ?
N2 Fe01 N008 71.9(7) . . ?
C00C N004 Fe01 115.9(3) . . ?
C00Q N004 Fe01 125.8(4) . . ?
C00Q N004 C00C 118.2(4) . . ?
Fe01 N005 H005 109.1 . . ?
C00E N005 Fe01 110.3(3) . . ?
C00E N005 H005 109.1 . . ?
C00I N005 Fe01 108.3(3) . . ?
C00I N005 H005 109.1 . . ?
C00I N005 C00E 111.0(4) . . ?
C00O N008 Fe01 117.1(17) . . ?
C00U N008 Fe01 128(2) . . ?
C00U N008 C00O 114(2) . . ?
C00D N009 Fe01 176.1(5) . . ?
O007 C00A C00J 121.4(6) . . ?
O007 C00A C00V 122.9(7) . . ?
C00V C00A C00J 115.7(7) . . ?
C00N N00B Fe01 176.9(6) . . ?
N004 C00C C00H 121.9(5) . . ?
N004 C00C C00I 116.3(4) . . ?
C00H C00C C00I 121.6(5) . . ?
N009 C00D S002 178.3(6) . . ?
N005 C00E H00E 108.2 . . ?
N005 C00E C00G 108.0(4) . . ?
N005 C00E C00P 113.6(5) . . ?
C00G C00E H00E 108.2 . . ?
C00G C00E C00P 110.6(4) . . ?
C00P C00E H00E 108.2 . . ?
H00A C00F H00B 108.0 . . ?
C00M C00F H00A 109.5 . . ?
C00M C00F H00B 109.5 . . ?
C00M C00F C00P 110.9(5) . . ?
C00P C00F H00A 109.5 . . ?
C00P C00F H00B 109.5 . . ?
C00L C00G C00E 111.2(4) . . ?
N2 C00G C00E 105.5(4) . . ?
N2 C00G C00L 117.1(5) . . ?
C00C C00H H00H 120.5 . . ?
C00C C00H C00R 119.1(6) . . ?
C00R C00H H00H 120.5 . . ?
N005 C00I C00C 107.9(4) . . ?
N005 C00I H00I 109.7 . . ?
N005 C00I C00J 110.1(4) . . ?
C00C C00I H00I 109.7 . . ?
C00C C00I C00J 109.8(4) . . ?
C00J C00I H00I 109.7 . . ?
C00A C00J H00C 108.6 . . ?
C00A C00J H00D 108.6 . . ?
C00I C00J C00A 114.7(5) . . ?
C00I C00J H00C 108.6 . . ?
C00I C00J H00D 108.6 . . ?
H00C C00J H00D 107.6 . . ?
C00O C00K H00K 124.3 . . ?
N2 C00K H00K 124.3 . . ?
N2 C00K C00O 111(2) . . ?
C00G C00L H00F 109.6 . . ?
C00G C00L H00G 109.6 . . ?
H00F C00L H00G 108.1 . . ?
C00M C00L C00G 110.4(5) . . ?
C00M C00L H00F 109.6 . . ?
C00M C00L H00G 109.6 . . ?
C00F C00M H00J 109.3 . . ?
C00F C00M H00L 109.3 . . ?
C00L C00M C00F 111.7(5) . . ?
C00L C00M H00J 109.3 . . ?
C00L C00M H00L 109.3 . . ?
H00J C00M H00L 107.9 . . ?
N00B C00N S003 179.0(6) . . ?
N008 C00O C00K 113(3) . . ?
N008 C00O C00X 128(2) . . ?
C00X C00O C00K 119(3) . . ?
C00E C00P H00M 109.4 . . ?
C00E C00P H00N 109.4 . . ?
C00F C00P C00E 111.0(5) . . ?
C00F C00P H00M 109.4 . . ?
C00F C00P H00N 109.4 . . ?
H00M C00P H00N 108.0 . . ?
N004 C00Q H00Q 118.7 . . ?
N004 C00Q C00S 122.5(6) . . ?
C00S C00Q H00Q 118.7 . . ?
C00H C00R H00R 120.1 . . ?
C00S C00R C00H 119.7(5) . . ?
C00S C00R H00R 120.1 . . ?
C00Q C00S H00S 120.7 . . ?
C00R C00S C00Q 118.5(6) . . ?
C00R C00S H00S 120.7 . . ?
C00U C00T H00T 121.3 . . ?
C00U C00T C00W 117.5(11) . . ?
C00W C00T H00T 121.3 . . ?
N008 C00U C00T 125.5(17) . . ?
N008 C00U H00U 117.2 . . ?
C00T C00U H00U 117.2 . . ?
C00A C00V H00O 109.5 . . ?
C00A C00V H00P 109.5 . . ?
C00A C00V H00V 109.5 . . ?
H00O C00V H00P 109.5 . . ?
H00O C00V H00V 109.5 . . ?
H00P C00V H00V 109.5 . . ?
C00T C00W H00W 120.8 . . ?
C00X C00W C00T 118.4(11) . . ?
C00X C00W H00W 120.8 . . ?
C00O C00X C00W 116.5(17) . . ?
C00O C00X H00X 121.8 . . ?
C00W C00X H00X 121.8 . . ?
C6 C5 H5 119.6 . . ?
C11 C5 H5 119.6 . . ?
C11 C5 C6 120.8(14) . . ?
C5 C6 H6 121.1 . . ?
C12 C6 C5 117.8(13) . . ?
C12 C6 H6 121.1 . . ?
C8 N7 Fe01 112(3) . . ?
C11 N7 Fe01 125(2) . . ?
C11 N7 C8 123(3) . . ?
N7 C8 C12 118(4) . . ?
N7 C8 C20 117(4) . . ?
C12 C8 C20 125(3) . . ?
C5 C11 H11 120.9 . . ?
N7 C11 C5 118(2) . . ?
N7 C11 H11 120.9 . . ?
C6 C12 C8 122(2) . . ?
C6 C12 H12 118.9 . . ?
C8 C12 H12 118.9 . . ?
C8 C20 H20 120.0 . . ?
N2 C20 C8 120(3) . . ?
N2 C20 H20 120.0 . . ?
C00G N2 Fe01 116.1(3) . . ?
C00K N2 Fe01 125.3(12) . . ?
C00K N2 C00G 117.2(12) . . ?
C20 N2 Fe01 111.2(13) . . ?
C20 N2 C00G 132.7(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
Fe01 N004 2.172(4) . ?
Fe01 N005 2.215(4) . ?
Fe01 N008 2.22(2) . ?
Fe01 N009 2.086(5) . ?
Fe01 N00B 2.052(6) . ?
Fe01 N7 2.07(3) . ?
Fe01 N2 2.101(5) . ?
S002 C00D 1.621(6) . ?
S003 C00N 1.620(7) . ?
N004 C00C 1.356(7) . ?
N004 C00Q 1.336(7) . ?
N005 H005 1.0000 . ?
N005 C00E 1.495(6) . ?
N005 C00I 1.491(6) . ?
O007 C00A 1.194(8) . ?
N008 C00O 1.35(2) . ?
N008 C00U 1.337(16) . ?
N009 C00D 1.164(7) . ?
C00A C00J 1.525(9) . ?
C00A C00V 1.481(10) . ?
N00B C00N 1.163(8) . ?
C00C C00H 1.371(7) . ?
C00C C00I 1.511(7) . ?
C00E H00E 1.0000 . ?
C00E C00G 1.531(7) . ?
C00E C00P 1.532(8) . ?
C00F H00A 0.9900 . ?
C00F H00B 0.9900 . ?
C00F C00M 1.508(9) . ?
C00F C00P 1.532(9) . ?
C00G C00L 1.527(8) . ?
C00G N2 1.459(7) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.374(9) . ?
C00I H00I 1.0000 . ?
C00I C00J 1.517(9) . ?
C00J H00C 0.9900 . ?
C00J H00D 0.9900 . ?
C00K H00K 0.9500 . ?
C00K C00O 1.53(4) . ?
C00K N2 1.27(3) . ?
C00L H00F 0.9900 . ?
C00L H00G 0.9900 . ?
C00L C00M 1.498(9) . ?
C00M H00J 0.9900 . ?
C00M H00L 0.9900 . ?
C00O C00X 1.38(4) . ?
C00P H00M 0.9900 . ?
C00P H00N 0.9900 . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.383(8) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.370(10) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00U 1.384(17) . ?
C00T C00W 1.444(17) . ?
C00U H00U 0.9500 . ?
C00V H00O 0.9800 . ?
C00V H00P 0.9800 . ?
C00V H00V 0.9800 . ?
C00W H00W 0.9500 . ?
C00W C00X 1.399(18) . ?
C00X H00X 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.40(2) . ?
C5 C11 1.39(2) . ?
C6 H6 0.9500 . ?
C6 C12 1.36(2) . ?
N7 C8 1.37(2) . ?
N7 C11 1.36(2) . ?
C8 C12 1.39(5) . ?
C8 C20 1.40(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C20 H20 0.9500 . ?
C20 N2 1.32(3) . ?
