#------------------------------------------------------------------------------
#$Date: 2026-02-13 00:07:46 +0100 (Fri 13 de Feb de 2026) $
#$Revision: 304318 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720072.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_7720072
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         'C23 H19 B Fe1.5 N10 O S'
_chemical_formula_sum            'C23 H19 B Fe1.5 N10 O S'
_chemical_formula_weight         578.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.4571(9)
_cell_length_b                   14.8845(6)
_cell_length_c                   13.4957(5)
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.85
_cell_volume                     4912.9(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            145715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.631
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.9423.
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    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.837
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+15.3371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4552
_reflns_number_total             5655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02923f2.cif
_cod_data_source_block           2-120K
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C23 H19 B Fe1.50 N10 O S'
_cod_database_code               7720072
_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   0.951
_shelx_estimated_absorpt_t_min   0.822
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B012(H012)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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 0.500000 0.500000 0.500000 0.01571(14) Uani 1 2 d S . P . .
Fe02 Fe 0.64721(2) 0.54844(3) 0.75046(4) 0.01878(12) Uani 1 1 d . . . . .
S003 S 0.57092(4) 0.03291(6) 0.41258(7) 0.0307(2) Uani 1 1 d . . . . .
N004 N 0.51134(10) 0.36626(18) 0.5102(2) 0.0210(6) Uani 1 1 d . . . . .
N005 N 0.55287(10) 0.50001(18) 0.8908(2) 0.0220(6) Uani 1 1 d . . . . .
N006 N 0.73472(11) 0.41771(19) 0.7717(2) 0.0241(6) Uani 1 1 d . . . . .
N007 N 0.67949(11) 0.42613(18) 0.7592(2) 0.0222(6) Uani 1 1 d . . . . .
O008 O 0.58940(13) -0.14560(19) 0.3270(2) 0.0428(7) Uani 1 1 d . . . . .
N009 N 0.76014(11) 0.55814(19) 0.6862(2) 0.0239(6) Uani 1 1 d . . . . .
N00A N 0.69291(11) 0.58274(18) 0.8650(2) 0.0226(6) Uani 1 1 d . . . . .
N00B N 0.70791(11) 0.57924(18) 0.6604(2) 0.0218(6) Uani 1 1 d . . . . .
N00C N 0.74633(11) 0.55730(18) 0.8681(2) 0.0237(6) Uani 1 1 d . . . . .
N00D N 0.56117(11) 0.51593(17) 0.5907(2) 0.0215(6) Uani 1 1 d . . . . .
N00E N 0.60485(13) 0.7428(2) 0.7340(2) 0.0344(7) Uani 1 1 d . . . . .
C00F C 0.58794(13) 0.5159(2) 0.8369(2) 0.0213(7) Uani 1 1 d . . . . .
C00G C 0.56520(13) 0.0342(2) 0.6016(3) 0.0241(7) Uani 1 1 d . . . . .
H00G H 0.560842 0.053662 0.668191 0.029 Uiso 1 1 calc R U . . .
C00H C 0.51346(13) 0.3156(2) 0.4278(3) 0.0254(7) Uani 1 1 d . . . . .
H00H H 0.504327 0.342510 0.366186 0.030 Uiso 1 1 calc R U . . .
C00I C 0.59637(13) 0.5237(2) 0.6461(2) 0.0223(7) Uani 1 1 d . . . . .
C00J C 0.61966(13) 0.6702(2) 0.7423(2) 0.0239(7) Uani 1 1 d . . . . .
C00K C 0.54200(13) 0.1844(2) 0.5184(3) 0.0262(7) Uani 1 1 d . . . . .
C00L C 0.52282(14) 0.3259(2) 0.5966(3) 0.0259(7) Uani 1 1 d . . . . .
H00L H 0.520127 0.360344 0.655689 0.031 Uiso 1 1 calc R U . . .
C00M C 0.72870(15) 0.6291(2) 1.0080(3) 0.0292(8) Uani 1 1 d . . . . .
H00M H 0.732456 0.656158 1.071409 0.035 Uiso 1 1 calc R U . . .
C00N C 0.74769(16) 0.3297(2) 0.7764(2) 0.0291(8) Uani 1 1 d . . . . .
H00N H 0.783402 0.305815 0.784933 0.035 Uiso 1 1 calc R U . . .
C00O C 0.79423(14) 0.5868(2) 0.6158(3) 0.0298(8) Uani 1 1 d . . . . .
H00O H 0.832851 0.579939 0.616370 0.036 Uiso 1 1 calc R U . . .
C00P C 0.76790(15) 0.5851(2) 0.9553(3) 0.0291(8) Uani 1 1 d . . . . .
H00P H 0.804509 0.575518 0.976290 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.55835(13) 0.0903(2) 0.5218(3) 0.0276(7) Uani 1 1 d . . . . .
C00R C 0.52827(14) 0.2264(2) 0.4289(3) 0.0291(8) Uani 1 1 d . . . . .
H00R H 0.529203 0.193252 0.368736 0.035 Uiso 1 1 calc R U . . .
C00S C 0.68207(15) 0.6259(2) 0.9494(3) 0.0285(7) Uani 1 1 d . . . . .
H00S H 0.647598 0.650743 0.966816 0.034 Uiso 1 1 calc R U . . .
C00T C 0.71020(15) 0.6208(2) 0.5724(3) 0.0280(7) Uani 1 1 d . . . . .
H00T H 0.679385 0.642013 0.536535 0.034 Uiso 1 1 calc R U . . .
C00U C 0.58309(14) -0.0658(2) 0.4765(3) 0.0293(8) Uani 1 1 d . . . . .
C00V C 0.59339(14) -0.1472(2) 0.4170(3) 0.0309(8) Uani 1 1 d . . . . .
C00W C 0.76394(15) 0.6284(2) 0.5414(3) 0.0322(8) Uani 1 1 d . . . . .
H00W H 0.777196 0.655867 0.482606 0.039 Uiso 1 1 calc R U . . .
C00X C 0.70052(17) 0.2806(2) 0.7668(3) 0.0324(8) Uani 1 1 d . . . . .
H00X H 0.697110 0.217002 0.767353 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.53836(14) 0.2369(2) 0.6042(3) 0.0285(7) Uani 1 1 d . . . . .
H00Y H 0.546509 0.211597 0.667120 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.65885(15) 0.3430(2) 0.7559(3) 0.0277(7) Uani 1 1 d . . . . .
H00Z H 0.621261 0.328814 0.747505 0.033 Uiso 1 1 calc R U . . .
C010 C 0.57924(14) -0.0547(2) 0.5763(3) 0.0320(8) Uani 1 1 d . . . . .
H010 H 0.585274 -0.101295 0.623158 0.038 Uiso 1 1 calc R U . . .
C011 C 0.61075(15) -0.2300(2) 0.4721(3) 0.0341(8) Uani 1 1 d . . . . .
H01A H 0.594414 -0.283057 0.440833 0.051 Uiso 1 1 calc R U . . .
H01B H 0.598496 -0.225980 0.541053 0.051 Uiso 1 1 calc R U . . .
H01C H 0.650691 -0.235124 0.470252 0.051 Uiso 1 1 calc R U . . .
B012 B 0.76982(15) 0.5034(3) 0.7812(3) 0.0269(8) Uani 1 1 d . . . . .
H012 H 0.809399 0.489061 0.791030 0.032 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
N004 Fe01 N004 180.0 . 5_666 ?
N005 Fe01 N004 92.27(11) 3_656 . ?
N005 Fe01 N004 87.73(11) 3_656 5_666 ?
N005 Fe01 N004 92.27(11) 7_565 5_666 ?
N005 Fe01 N004 87.73(11) 7_565 . ?
N005 Fe01 N005 180.0 7_565 3_656 ?
N00D Fe01 N004 91.62(11) 5_666 . ?
N00D Fe01 N004 88.38(11) 5_666 5_666 ?
N00D Fe01 N004 88.38(11) . . ?
N00D Fe01 N004 91.62(11) . 5_666 ?
N00D Fe01 N005 88.04(11) 5_666 3_656 ?
N00D Fe01 N005 91.96(11) . 3_656 ?
N00D Fe01 N005 88.04(11) . 7_565 ?
N00D Fe01 N005 91.96(11) 5_666 7_565 ?
N00D Fe01 N00D 180.0 . 5_666 ?
N00A Fe02 N007 88.04(11) . . ?
N00B Fe02 N007 87.15(11) . . ?
N00B Fe02 N00A 89.78(11) . . ?
C00F Fe02 N007 91.88(12) . . ?
C00F Fe02 N00A 90.95(12) . . ?
C00F Fe02 N00B 178.77(13) . . ?
C00F Fe02 C00J 90.47(14) . . ?
C00I Fe02 N007 97.20(12) . . ?
C00I Fe02 N00A 173.32(12) . . ?
C00I Fe02 N00B 94.60(13) . . ?
C00I Fe02 C00F 84.75(14) . . ?
C00I Fe02 C00J 84.95(14) . . ?
C00J Fe02 N007 176.95(12) . . ?
C00J Fe02 N00A 89.98(13) . . ?
C00J Fe02 N00B 90.52(13) . . ?
C00U S003 C00Q 91.43(18) . . ?
C00H N004 Fe01 120.2(2) . . ?
C00L N004 Fe01 122.0(2) . . ?
C00L N004 C00H 117.4(3) . . ?
C00F N005 Fe01 165.5(3) . 3_656 ?
N007 N006 B012 119.0(3) . . ?
C00N N006 N007 109.1(3) . . ?
C00N N006 B012 131.9(3) . . ?
N006 N007 Fe02 118.9(2) . . ?
C00Z N007 Fe02 134.1(2) . . ?
C00Z N007 N006 107.0(3) . . ?
N00B N009 B012 118.7(3) . . ?
C00O N009 N00B 109.4(3) . . ?
C00O N009 B012 131.8(3) . . ?
N00C N00A Fe02 119.7(2) . . ?
C00S N00A Fe02 132.9(2) . . ?
C00S N00A N00C 107.4(3) . . ?
N009 N00B Fe02 119.7(2) . . ?
C00T N00B Fe02 133.2(2) . . ?
C00T N00B N009 107.1(3) . . ?
N00A N00C B012 118.8(3) . . ?
C00P N00C N00A 108.4(3) . . ?
C00P N00C B012 132.8(3) . . ?
C00I N00D Fe01 178.0(3) . . ?
N005 C00F Fe02 176.9(3) . . ?
C00Q C00G H00G 122.9 . . ?
C00Q C00G C010 114.2(3) . . ?
C010 C00G H00G 122.9 . . ?
N004 C00H H00H 118.6 . . ?
N004 C00H C00R 122.9(3) . . ?
C00R C00H H00H 118.6 . . ?
N00D C00I Fe02 170.8(3) . . ?
N00E C00J Fe02 177.1(3) . . ?
C00R C00K C00Q 121.4(3) . . ?
C00Y C00K C00Q 121.9(3) . . ?
C00Y C00K C00R 116.6(3) . . ?
N004 C00L H00L 118.3 . . ?
N004 C00L C00Y 123.4(3) . . ?
C00Y C00L H00L 118.3 . . ?
C00P C00M H00M 127.3 . . ?
C00P C00M C00S 105.3(3) . . ?
C00S C00M H00M 127.3 . . ?
N006 C00N H00N 125.8 . . ?
N006 C00N C00X 108.4(3) . . ?
C00X C00N H00N 125.8 . . ?
N009 C00O H00O 125.6 . . ?
N009 C00O C00W 108.8(3) . . ?
C00W C00O H00O 125.6 . . ?
N00C C00P C00M 109.1(3) . . ?
N00C C00P H00P 125.5 . . ?
C00M C00P H00P 125.5 . . ?
C00G C00Q S003 110.2(3) . . ?
C00G C00Q C00K 130.0(3) . . ?
C00K C00Q S003 119.8(3) . . ?
C00H C00R C00K 120.2(3) . . ?
C00H C00R H00R 119.9 . . ?
C00K C00R H00R 119.9 . . ?
N00A C00S C00M 109.8(3) . . ?
N00A C00S H00S 125.1 . . ?
C00M C00S H00S 125.1 . . ?
N00B C00T H00T 124.9 . . ?
N00B C00T C00W 110.2(3) . . ?
C00W C00T H00T 124.9 . . ?
C00V C00U S003 117.1(3) . . ?
C010 C00U S003 112.3(3) . . ?
C010 C00U C00V 130.5(3) . . ?
O008 C00V C00U 120.8(3) . . ?
O008 C00V C011 122.1(3) . . ?
C00U C00V C011 117.0(3) . . ?
C00O C00W H00W 127.7 . . ?
C00T C00W C00O 104.5(3) . . ?
C00T C00W H00W 127.7 . . ?
C00N C00X H00X 127.1 . . ?
C00N C00X C00Z 105.7(3) . . ?
C00Z C00X H00X 127.1 . . ?
C00K C00Y H00Y 120.3 . . ?
C00L C00Y C00K 119.5(3) . . ?
C00L C00Y H00Y 120.3 . . ?
N007 C00Z C00X 109.8(3) . . ?
N007 C00Z H00Z 125.1 . . ?
C00X C00Z H00Z 125.1 . . ?
C00G C010 H010 124.1 . . ?
C00U C010 C00G 111.7(3) . . ?
C00U C010 H010 124.1 . . ?
C00V C011 H01A 109.5 . . ?
C00V C011 H01B 109.5 . . ?
C00V C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
N006 B012 H012 111.9 . . ?
N009 B012 N006 106.4(3) . . ?
N009 B012 H012 111.9 . . ?
N00C B012 N006 106.7(3) . . ?
N00C B012 N009 107.7(3) . . ?
N00C B012 H012 111.9 . . ?
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 2.015(3) 5_666 ?
Fe01 N004 2.015(3) . ?
Fe01 N005 1.960(3) 7_565 ?
Fe01 N005 1.960(3) 3_656 ?
Fe01 N00D 1.948(3) 5_666 ?
Fe01 N00D 1.948(3) . ?
Fe02 N007 1.988(3) . ?
Fe02 N00A 1.975(3) . ?
Fe02 N00B 1.972(3) . ?
Fe02 C00F 1.923(3) . ?
Fe02 C00I 1.915(3) . ?
Fe02 C00J 1.937(3) . ?
S003 C00Q 1.731(4) . ?
S003 C00U 1.729(4) . ?
N004 C00H 1.344(4) . ?
N004 C00L 1.342(4) . ?
N005 C00F 1.149(4) . ?
N006 N007 1.367(4) . ?
N006 C00N 1.349(4) . ?
N006 B012 1.543(5) . ?
N007 C00Z 1.337(4) . ?
O008 C00V 1.219(5) . ?
N009 N00B 1.361(4) . ?
N009 C00O 1.333(4) . ?
N009 B012 1.538(5) . ?
N00A N00C 1.361(4) . ?
N00A C00S 1.334(4) . ?
N00B C00T 1.340(4) . ?
N00C C00P 1.354(4) . ?
N00C B012 1.533(5) . ?
N00D C00I 1.146(4) . ?
N00E C00J 1.145(4) . ?
C00G H00G 0.9500 . ?
C00G C00Q 1.374(5) . ?
C00G C010 1.410(5) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.376(5) . ?
C00K C00Q 1.456(5) . ?
C00K C00R 1.402(5) . ?
C00K C00Y 1.400(5) . ?
C00L H00L 0.9500 . ?
C00L C00Y 1.382(5) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.361(5) . ?
C00M C00S 1.389(5) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.372(5) . ?
C00O H00O 0.9500 . ?
C00O C00W 1.393(5) . ?
C00P H00P 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.384(5) . ?
C00U C00V 1.476(5) . ?
C00U C010 1.359(6) . ?
C00V C011 1.501(5) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.387(5) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
B012 H012 1.0000 . ?
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 N004 C00H C00R 171.1(3) . . . . ?
Fe01 N004 C00L C00Y -170.6(3) . . . . ?
Fe02 N007 C00Z C00X -179.4(3) . . . . ?
Fe02 N00A N00C C00P -177.2(2) . . . . ?
Fe02 N00A N00C B012 0.8(4) . . . . ?
Fe02 N00A C00S C00M 177.1(2) . . . . ?
Fe02 N00B C00T C00W 177.9(3) . . . . ?
S003 C00U C00V O008 -5.2(5) . . . . ?
S003 C00U C00V C011 172.6(3) . . . . ?
S003 C00U C010 C00G 1.2(4) . . . . ?
N004 C00H C00R C00K 0.0(5) . . . . ?
N004 C00L C00Y C00K -0.8(5) . . . . ?
N006 N007 C00Z C00X 0.2(4) . . . . ?
N006 C00N C00X C00Z 0.1(4) . . . . ?
N007 N006 C00N C00X 0.0(4) . . . . ?
N007 N006 B012 N009 -58.3(4) . . . . ?
N007 N006 B012 N00C 56.5(4) . . . . ?
N009 N00B C00T C00W -1.1(4) . . . . ?
N009 C00O C00W C00T -0.9(4) . . . . ?
N00A N00C C00P C00M -0.5(4) . . . . ?
N00A N00C B012 N006 -58.0(4) . . . . ?
N00A N00C B012 N009 56.0(4) . . . . ?
N00B N009 C00O C00W 0.2(4) . . . . ?
N00B N009 B012 N006 54.5(4) . . . . ?
N00B N009 B012 N00C -59.6(4) . . . . ?
N00B C00T C00W C00O 1.2(4) . . . . ?
N00C N00A C00S C00M 0.2(4) . . . . ?
C00H N004 C00L C00Y 2.4(5) . . . . ?
C00L N004 C00H C00R -2.0(5) . . . . ?
C00N N006 N007 Fe02 179.6(2) . . . . ?
C00N N006 N007 C00Z -0.1(4) . . . . ?
C00N N006 B012 N009 124.1(4) . . . . ?
C00N N006 B012 N00C -121.1(4) . . . . ?
C00N C00X C00Z N007 -0.2(4) . . . . ?
C00O N009 N00B Fe02 -178.7(2) . . . . ?
C00O N009 N00B C00T 0.5(4) . . . . ?
C00O N009 B012 N006 -120.7(4) . . . . ?
C00O N009 B012 N00C 125.2(4) . . . . ?
C00P N00C B012 N006 119.5(4) . . . . ?
C00P N00C B012 N009 -126.6(4) . . . . ?
C00P C00M C00S N00A -0.5(4) . . . . ?
C00Q S003 C00U C00V 175.9(3) . . . . ?
C00Q S003 C00U C010 -1.6(3) . . . . ?
C00Q C00G C010 C00U 0.1(4) . . . . ?
C00Q C00K C00R C00H -179.4(3) . . . . ?
C00Q C00K C00Y C00L 179.7(3) . . . . ?
C00R C00K C00Q S003 9.5(5) . . . . ?
C00R C00K C00Q C00G -169.0(3) . . . . ?
C00R C00K C00Y C00L -1.2(5) . . . . ?
C00S N00A N00C C00P 0.2(4) . . . . ?
C00S N00A N00C B012 178.2(3) . . . . ?
C00S C00M C00P N00C 0.6(4) . . . . ?
C00U S003 C00Q C00G 1.6(3) . . . . ?
C00U S003 C00Q C00K -177.2(3) . . . . ?
C00V C00U C010 C00G -175.9(3) . . . . ?
C00Y C00K C00Q S003 -171.4(3) . . . . ?
C00Y C00K C00Q C00G 10.0(6) . . . . ?
C00Y C00K C00R C00H 1.5(5) . . . . ?
C010 C00G C00Q S003 -1.3(4) . . . . ?
C010 C00G C00Q C00K 177.4(3) . . . . ?
C010 C00U C00V O008 171.8(4) . . . . ?
C010 C00U C00V C011 -10.3(6) . . . . ?
B012 N006 N007 Fe02 1.4(4) . . . . ?
B012 N006 N007 C00Z -178.3(3) . . . . ?
B012 N006 C00N C00X 177.8(3) . . . . ?
B012 N009 N00B Fe02 5.2(4) . . . . ?
B012 N009 N00B C00T -175.7(3) . . . . ?
B012 N009 C00O C00W 175.8(3) . . . . ?
B012 N00C C00P C00M -178.2(3) . . . . ?
