#------------------------------------------------------------------------------
#$Date: 2026-02-13 00:07:46 +0100 (Fri 13 de Feb de 2026) $
#$Revision: 304318 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720071.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_7720071
loop_
_publ_author_name
'Li, Xin-Feng'
'Wang, Hao'
'Chen, Du-Yong'
'Liu, Qiang'
'Xiao, Jingyi'
'Wen, Wen'
'Jiang, Wen-Jing'
'Zhao, Liang'
'Meng, Yin-Shan'
'Liu, Tao'
_publ_section_title
;
 Modulating multi-channel bistability in cyanide-bridged
 {Fe₂Fe} spin-crossover coordination polymers.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2702
_journal_page_last               2708
_journal_paper_doi               10.1039/d5dt02923f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C22 H17 B Fe1.5 N10 O S'
_chemical_formula_sum            'C22 H17 B Fe1.5 N10 O S'
_chemical_formula_weight         564.10
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-09-29 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.579(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9757(14)
_cell_length_b                   14.8152(10)
_cell_length_c                   13.6874(9)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    300.1
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.13
_cell_volume                     5059.5(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.1
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            63575
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.160
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0635 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.9439.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²+4.2830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5166
_reflns_number_total             5800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02923f2.cif
_cod_data_source_block           1-300K
_cod_original_formula_sum        'C22 H17 B Fe1.50 N10 O S'
_cod_database_code               7720071
_shelx_shelxl_version_number     2018/3
_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   0.952
_shelx_estimated_absorpt_t_min   0.866
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Ternary CH refined with riding coordinates:
 B00W(H00W)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00Z(H00Z), C010(H010), C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Fe01 Fe 0.500000 0.500000 0.500000 0.02735(7) Uani 1 2 d S . P . .
Fe02 Fe 0.64992(2) 0.55562(2) 0.76103(2) 0.02790(6) Uani 1 1 d . . . . .
S003 S 0.42930(2) 0.98698(4) 0.54116(6) 0.0776(2) Uani 1 1 d . . . . .
N004 N 0.67927(5) 0.43169(8) 0.75873(9) 0.0346(3) Uani 1 1 d . . . . .
N005 N 0.69769(5) 0.58603(9) 0.65510(9) 0.0361(3) Uani 1 1 d . . . . .
N006 N 0.56552(5) 0.50300(9) 0.90561(10) 0.0401(3) Uani 1 1 d . . . . .
N007 N 0.48744(5) 0.64560(9) 0.47889(10) 0.0401(3) Uani 1 1 d . . . . .
N008 N 0.70780(5) 0.58497(9) 0.85911(9) 0.0358(3) Uani 1 1 d . . . . .
N009 N 0.73309(5) 0.42002(9) 0.75258(10) 0.0390(3) Uani 1 1 d . . . . .
N00A N 0.55582(5) 0.52300(10) 0.61628(10) 0.0417(3) Uani 1 1 d . . . . .
N00B N 0.75002(5) 0.56053(9) 0.66217(10) 0.0395(3) Uani 1 1 d . . . . .
N00C N 0.75885(5) 0.55910(10) 0.84276(10) 0.0403(3) Uani 1 1 d . . . . .
C00D C 0.59912(6) 0.52253(10) 0.85533(11) 0.0330(3) Uani 1 1 d . . . . .
C00E C 0.59184(6) 0.53294(10) 0.66971(11) 0.0346(3) Uani 1 1 d . . . . .
C00F C 0.62430(7) 0.67820(11) 0.76369(13) 0.0419(4) Uani 1 1 d . . . . .
C00G C 0.65761(8) 0.34937(12) 0.76177(13) 0.0488(4) Uani 1 1 d . . . . .
H00G H 0.621249 0.337451 0.766344 0.059 Uiso 1 1 calc R U . . .
C00H C 0.48043(8) 0.69937(12) 0.55519(14) 0.0488(4) Uani 1 1 d . . . . .
H00H H 0.486677 0.675922 0.617690 0.059 Uiso 1 1 calc R U . . .
C00I C 0.68989(8) 0.62656(12) 0.56859(13) 0.0494(4) Uani 1 1 d . . . . .
H00I H 0.657402 0.650294 0.544702 0.059 Uiso 1 1 calc R U . . .
N00J N 0.61058(8) 0.75174(11) 0.76269(15) 0.0699(5) Uani 1 1 d . . . . .
C00K C 0.47844(8) 0.68132(13) 0.39005(14) 0.0532(4) Uani 1 1 d . . . . .
H00K H 0.483380 0.644938 0.335822 0.064 Uiso 1 1 calc R U . . .
C00L C 0.70940(8) 0.62869(12) 0.94411(13) 0.0481(4) Uani 1 1 d . . . . .
H00L H 0.679866 0.653601 0.973166 0.058 Uiso 1 1 calc R U . . .
C00M C 0.46436(8) 0.78824(13) 0.54605(16) 0.0551(5) Uani 1 1 d . . . . .
H00M H 0.459878 0.823192 0.601530 0.066 Uiso 1 1 calc R U . . .
C00N C 0.79123(8) 0.58735(14) 0.91732(14) 0.0530(5) Uani 1 1 d . . . . .
H00N H 0.828071 0.578136 0.923196 0.064 Uiso 1 1 calc R U . . .
C00O C 0.45494(7) 0.82504(12) 0.45409(16) 0.0511(4) Uani 1 1 d . . . . .
C00P C 0.73698(9) 0.62817(14) 0.51971(14) 0.0595(5) Uani 1 1 d . . . . .
H00P H 0.742508 0.652851 0.458507 0.071 Uiso 1 1 calc R U . . .
O00Q O 0.40489(13) 1.18047(19) 0.5995(4) 0.1657(19) Uani 1 1 d . . . . .
C00R C 0.77375(8) 0.58566(14) 0.58064(14) 0.0529(5) Uani 1 1 d . . . . .
H00R H 0.809496 0.575766 0.567615 0.064 Uiso 1 1 calc R U . . .
C00S C 0.74397(9) 0.33129(13) 0.75123(13) 0.0530(5) Uani 1 1 d . . . . .
H00S H 0.777835 0.305881 0.746974 0.064 Uiso 1 1 calc R U . . .
C00T C 0.69717(10) 0.28455(13) 0.75713(15) 0.0621(5) Uani 1 1 d . . . . .
H00T H 0.692815 0.222214 0.757870 0.075 Uiso 1 1 calc R U . . .
C00U C 0.76155(9) 0.63160(14) 0.98292(14) 0.0586(5) Uani 1 1 d . . . . .
H00U H 0.773660 0.658170 1.041381 0.070 Uiso 1 1 calc R U . . .
C00V C 0.46220(9) 0.76940(14) 0.37458(16) 0.0596(5) Uani 1 1 d . . . . .
H00V H 0.456189 0.791160 0.311303 0.072 Uiso 1 1 calc R U . . .
B00W B 0.76922(7) 0.50381(14) 0.75069(15) 0.0432(4) Uani 1 1 d . . . . .
H00W H 0.807100 0.487352 0.747452 0.052 Uiso 1 1 calc R U . . .
C00X C 0.43940(7) 0.92056(13) 0.4414(2) 0.0632(6) Uani 1 1 d . . . . .
C00Y C 0.41701(9) 1.07942(16) 0.4680(4) 0.0960(12) Uani 1 1 d . . . . .
C00Z C 0.41982(11) 1.05924(18) 0.3722(3) 0.1034(13) Uani 1 1 d . . . . .
H00Z H 0.413826 1.101229 0.322405 0.124 Uiso 1 1 calc R U . . .
C010 C 0.43277(9) 0.96803(16) 0.3552(2) 0.0824(8) Uani 1 1 d . . . . .
H010 H 0.436367 0.943094 0.293517 0.099 Uiso 1 1 calc R U . . .
C1 C 0.40638(13) 1.1668(2) 0.5140(5) 0.141(2) Uani 1 1 d . . . . .
H1 H 0.400270 1.215870 0.472622 0.169 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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
N006 Fe01 N006 180.0 6_565 2_656 ?
N006 Fe01 N007 87.15(5) 6_565 5_666 ?
N006 Fe01 N007 92.85(5) 2_656 5_666 ?
N006 Fe01 N007 87.14(5) 2_656 . ?
N006 Fe01 N007 92.86(5) 6_565 . ?
N007 Fe01 N007 180.0 . 5_666 ?
N00A Fe01 N006 87.77(5) 5_666 2_656 ?
N00A Fe01 N006 92.23(5) 5_666 6_565 ?
N00A Fe01 N006 87.77(5) . 6_565 ?
N00A Fe01 N006 92.23(5) . 2_656 ?
N00A Fe01 N007 88.49(5) 5_666 . ?
N00A Fe01 N007 88.49(5) . 5_666 ?
N00A Fe01 N007 91.51(5) . . ?
N00A Fe01 N007 91.51(5) 5_666 5_666 ?
N00A Fe01 N00A 180.0 5_666 . ?
N005 Fe02 N004 87.91(5) . . ?
N005 Fe02 N008 90.05(5) . . ?
N008 Fe02 N004 87.41(5) . . ?
C00D Fe02 N004 91.74(6) . . ?
C00D Fe02 N005 175.03(6) . . ?
C00D Fe02 N008 94.88(6) . . ?
C00D Fe02 C00F 89.88(7) . . ?
C00E Fe02 N004 95.61(6) . . ?
C00E Fe02 N005 91.49(6) . . ?
C00E Fe02 N008 176.66(6) . . ?
C00E Fe02 C00D 83.62(6) . . ?
C00E Fe02 C00F 86.26(7) . . ?
C00F Fe02 N004 177.65(6) . . ?
C00F Fe02 N005 90.63(6) . . ?
C00F Fe02 N008 90.76(7) . . ?
C00X S003 C00Y 91.25(17) . . ?
N009 N004 Fe02 119.11(10) . . ?
C00G N004 Fe02 134.13(12) . . ?
C00G N004 N009 106.76(13) . . ?
N00B N005 Fe02 119.73(10) . . ?
C00I N005 Fe02 133.38(12) . . ?
C00I N005 N00B 106.84(13) . . ?
C00D N006 Fe01 166.54(13) . 2_656 ?
C00H N007 Fe01 120.49(11) . . ?
C00H N007 C00K 117.03(16) . . ?
C00K N007 Fe01 121.72(12) . . ?
N00C N008 Fe02 119.26(10) . . ?
C00L N008 Fe02 133.88(12) . . ?
C00L N008 N00C 106.85(14) . . ?
N004 N009 B00W 118.74(13) . . ?
C00S N009 N004 109.03(15) . . ?
C00S N009 B00W 132.21(15) . . ?
C00E N00A Fe01 169.80(14) . . ?
N005 N00B B00W 118.28(12) . . ?
C00R N00B N005 108.87(15) . . ?
C00R N00B B00W 132.54(15) . . ?
N008 N00C B00W 118.68(13) . . ?
C00N N00C N008 108.96(15) . . ?
C00N N00C B00W 132.33(15) . . ?
N006 C00D Fe02 174.31(14) . . ?
N00A C00E Fe02 176.75(15) . . ?
N00J C00F Fe02 177.31(17) . . ?
N004 C00G H00G 125.0 . . ?
N004 C00G C00T 109.99(18) . . ?
C00T C00G H00G 125.0 . . ?
N007 C00H H00H 118.4 . . ?
N007 C00H C00M 123.20(18) . . ?
C00M C00H H00H 118.4 . . ?
N005 C00I H00I 124.9 . . ?
N005 C00I C00P 110.16(18) . . ?
C00P C00I H00I 124.9 . . ?
N007 C00K H00K 118.3 . . ?
N007 C00K C00V 123.40(19) . . ?
C00V C00K H00K 118.3 . . ?
N008 C00L H00L 125.0 . . ?
N008 C00L C00U 109.95(17) . . ?
C00U C00L H00L 125.0 . . ?
C00H C00M H00M 120.1 . . ?
C00H C00M C00O 119.71(19) . . ?
C00O C00M H00M 120.1 . . ?
N00C C00N H00N 125.5 . . ?
N00C C00N C00U 108.98(17) . . ?
C00U C00N H00N 125.5 . . ?
C00M C00O C00V 117.29(17) . . ?
C00M C00O C00X 121.3(2) . . ?
C00V C00O C00X 121.44(19) . . ?
C00I C00P H00P 127.5 . . ?
C00R C00P C00I 105.09(16) . . ?
C00R C00P H00P 127.5 . . ?
N00B C00R C00P 109.04(17) . . ?
N00B C00R H00R 125.5 . . ?
C00P C00R H00R 125.5 . . ?
N009 C00S H00S 125.6 . . ?
N009 C00S C00T 108.77(17) . . ?
C00T C00S H00S 125.6 . . ?
C00G C00T H00T 127.3 . . ?
C00S C00T C00G 105.45(17) . . ?
C00S C00T H00T 127.3 . . ?
C00L C00U H00U 127.4 . . ?
C00N C00U C00L 105.26(16) . . ?
C00N C00U H00U 127.4 . . ?
C00K C00V C00O 119.38(18) . . ?
C00K C00V H00V 120.3 . . ?
C00O C00V H00V 120.3 . . ?
N009 B00W H00W 111.6 . . ?
N00B B00W N009 107.05(14) . . ?
N00B B00W N00C 107.34(14) . . ?
N00B B00W H00W 111.6 . . ?
N00C B00W N009 107.25(14) . . ?
N00C B00W H00W 111.6 . . ?
C00O C00X S003 120.31(18) . . ?
C010 C00X S003 111.93(19) . . ?
C010 C00X C00O 127.7(3) . . ?
C00Z C00Y S003 112.0(2) . . ?
C00Z C00Y C1 129.1(4) . . ?
C1 C00Y S003 118.9(4) . . ?
C00Y C00Z H00Z 123.4 . . ?
C00Y C00Z C010 113.2(3) . . ?
C010 C00Z H00Z 123.4 . . ?
C00X C010 C00Z 111.6(3) . . ?
C00X C010 H010 124.2 . . ?
C00Z C010 H010 124.2 . . ?
O00Q C1 C00Y 125.9(5) . . ?
O00Q C1 H1 117.1 . . ?
C00Y C1 H1 117.1 . . ?
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 N006 2.1306(13) 6_565 ?
Fe01 N006 2.1306(13) 2_656 ?
Fe01 N007 2.1971(14) 5_666 ?
Fe01 N007 2.1971(14) . ?
Fe01 N00A 2.0959(14) 5_666 ?
Fe01 N00A 2.0960(14) . ?
Fe02 N004 1.9777(13) . ?
Fe02 N005 1.9708(13) . ?
Fe02 N008 1.9765(13) . ?
Fe02 C00D 1.9140(15) . ?
Fe02 C00E 1.9018(15) . ?
Fe02 C00F 1.9263(17) . ?
S003 C00X 1.711(3) . ?
S003 C00Y 1.716(3) . ?
N004 N009 1.3618(18) . ?
N004 C00G 1.336(2) . ?
N005 N00B 1.3598(18) . ?
N005 C00I 1.334(2) . ?
N006 C00D 1.146(2) . ?
N007 C00H 1.331(2) . ?
N007 C00K 1.336(2) . ?
N008 N00C 1.3593(18) . ?
N008 C00L 1.331(2) . ?
N009 C00S 1.343(2) . ?
N009 B00W 1.536(2) . ?
N00A C00E 1.143(2) . ?
N00B C00R 1.340(2) . ?
N00B B00W 1.534(2) . ?
N00C C00N 1.340(2) . ?
N00C B00W 1.535(2) . ?
C00F N00J 1.142(2) . ?
C00G H00G 0.9300 . ?
C00G C00T 1.381(3) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.381(3) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.379(3) . ?
C00K H00K 0.9300 . ?
C00K C00V 1.380(3) . ?
C00L H00L 0.9300 . ?
C00L C00U 1.385(3) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.382(3) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.359(3) . ?
C00O C00V 1.384(3) . ?
C00O C00X 1.476(3) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.366(3) . ?
O00Q C1 1.189(7) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.364(3) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
B00W H00W 0.9800 . ?
C00X C010 1.376(3) . ?
C00Y C00Z 1.349(5) . ?
C00Y C1 1.470(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.411(4) . ?
C010 H010 0.9300 . ?
C1 H1 0.9300 . ?
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 N007 C00H C00M -169.82(15) . . . . ?
Fe01 N007 C00K C00V 169.57(15) . . . . ?
Fe02 N004 N009 C00S -179.46(11) . . . . ?
Fe02 N004 N009 B00W 1.77(18) . . . . ?
Fe02 N004 C00G C00T 179.55(13) . . . . ?
Fe02 N005 N00B C00R 177.81(12) . . . . ?
Fe02 N005 N00B B00W 3.43(19) . . . . ?
Fe02 N005 C00I C00P -177.66(13) . . . . ?
Fe02 N008 N00C C00N 178.88(12) . . . . ?
Fe02 N008 N00C B00W -2.93(19) . . . . ?
Fe02 N008 C00L C00U -178.71(13) . . . . ?
S003 C00X C010 C00Z 0.5(2) . . . . ?
S003 C00Y C00Z C010 -0.8(3) . . . . ?
S003 C00Y C1 O00Q -0.7(5) . . . . ?
N004 N009 C00S C00T -0.4(2) . . . . ?
N004 N009 B00W N00B -58.64(18) . . . . ?
N004 N009 B00W N00C 56.29(18) . . . . ?
N004 C00G C00T C00S 0.1(2) . . . . ?
N005 N00B C00R C00P 0.2(2) . . . . ?
N005 N00B B00W N009 55.51(18) . . . . ?
N005 N00B B00W N00C -59.37(18) . . . . ?
N005 C00I C00P C00R 0.6(2) . . . . ?
N007 C00H C00M C00O -0.2(3) . . . . ?
N007 C00K C00V C00O 0.5(3) . . . . ?
N008 N00C C00N C00U 0.2(2) . . . . ?
N008 N00C B00W N009 -55.61(19) . . . . ?
N008 N00C B00W N00B 59.14(19) . . . . ?
N008 C00L C00U C00N -0.2(2) . . . . ?
N009 N004 C00G C00T -0.3(2) . . . . ?
N009 C00S C00T C00G 0.2(2) . . . . ?
N00B N005 C00I C00P -0.5(2) . . . . ?
N00C N008 C00L C00U 0.2(2) . . . . ?
N00C C00N C00U C00L 0.0(2) . . . . ?
C00G N004 N009 C00S 0.41(18) . . . . ?
C00G N004 N009 B00W -178.36(14) . . . . ?
C00H N007 C00K C00V -0.5(3) . . . . ?
C00H C00M C00O C00V 0.2(3) . . . . ?
C00H C00M C00O C00X -178.02(17) . . . . ?
C00I N005 N00B C00R 0.16(19) . . . . ?
C00I N005 N00B B00W -174.22(15) . . . . ?
C00I C00P C00R N00B -0.5(2) . . . . ?
C00K N007 C00H C00M 0.3(3) . . . . ?
C00L N008 N00C C00N -0.25(19) . . . . ?
C00L N008 N00C B00W 177.93(15) . . . . ?
C00M C00O C00V C00K -0.3(3) . . . . ?
C00M C00O C00X S003 -3.3(2) . . . . ?
C00M C00O C00X C010 174.6(2) . . . . ?
C00N N00C B00W N009 122.06(19) . . . . ?
C00N N00C B00W N00B -123.19(19) . . . . ?
C00O C00X C010 C00Z -177.6(2) . . . . ?
C00R N00B B00W N009 -117.27(19) . . . . ?
C00R N00B B00W N00C 127.85(19) . . . . ?
C00S N009 B00W N00B 122.92(18) . . . . ?
C00S N009 B00W N00C -122.14(18) . . . . ?
C00V C00O C00X S003 178.56(15) . . . . ?
C00V C00O C00X C010 -3.5(3) . . . . ?
B00W N009 C00S C00T 178.17(17) . . . . ?
B00W N00B C00R C00P 173.49(18) . . . . ?
B00W N00C C00N C00U -177.68(18) . . . . ?
C00X S003 C00Y C00Z 0.9(2) . . . . ?
C00X S003 C00Y C1 -177.9(2) . . . . ?
C00X C00O C00V C00K 177.90(18) . . . . ?
C00Y S003 C00X C00O 177.47(16) . . . . ?
C00Y S003 C00X C010 -0.79(17) . . . . ?
C00Y C00Z C010 C00X 0.2(3) . . . . ?
C00Z C00Y C1 O00Q -179.3(4) . . . . ?
C1 C00Y C00Z C010 177.9(3) . . . . ?
