#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:20:01 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060362.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_7060362
loop_
_publ_author_name
'Varmužová, Věra'
'Horký, Filip'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and coordination of a hybrid phosphinoferrocene sulfonamide
 ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3319
_journal_page_last               3327
_journal_paper_doi               10.1039/D1NJ00080B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C23 H25 B Fe N O2 P S'
_chemical_formula_sum            'C23 H25 B Fe N O2 P S'
_chemical_formula_weight         477.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.5588(9)
_cell_length_b                   9.0762(4)
_cell_length_c                   51.788(3)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      70.10
_cell_measurement_theta_min      3.41
_cell_volume                     8723.3(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            67871
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.220
_diffrn_reflns_theta_min         3.414
_exptl_absorpt_coefficient_mu    7.292
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       plate
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 6770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0078(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         16364
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0319
_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)+(0.0354P)²+6.9434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                15405
_reflns_number_total             16364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00080b2.cif
_cod_data_source_block           vv11
_cod_depositor_comments
'Adding full bibliography for 7060358--7060363.cif.'
_cod_original_cell_volume        8723.3(7)
_cod_database_code               7060362
_shelx_shelxl_version_number     2017/1
_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_min   0.310
_shelx_estimated_absorpt_t_max   0.811
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.56962(3) 0.43512(7) 0.56551(2) 0.01505(14) Uani 1 1 d . . . . .
N1 N 0.4392(2) 0.4094(4) 0.60275(6) 0.0199(7) Uani 1 1 d . . . . .
H1N H 0.422339 0.324752 0.597567 0.024 Uiso 1 1 d R U . . .
B1 B 0.4510(3) 0.0593(6) 0.54338(10) 0.0229(10) Uani 1 1 d . . . . .
H1B H 0.410867 0.106700 0.529510 0.027 Uiso 1 1 d R U . . .
H2B H 0.445367 0.094301 0.560910 0.027 Uiso 1 1 d R U . . .
H3B H 0.453267 -0.068899 0.541710 0.027 Uiso 1 1 d R U . . .
P1 P 0.54432(5) 0.11896(11) 0.53117(2) 0.0137(2) Uani 1 1 d . . . . .
S1 S 0.40420(6) 0.45225(12) 0.63101(2) 0.0195(2) Uani 1 1 d . . . . .
O11 O 0.32811(17) 0.4261(4) 0.62859(6) 0.0300(8) Uani 1 1 d . . . . .
O12 O 0.42946(19) 0.5983(3) 0.63712(6) 0.0259(7) Uani 1 1 d . . . . .
C101 C 0.5157(2) 0.4216(5) 0.59987(8) 0.0186(9) Uani 1 1 d . . . . .
C102 C 0.5641(2) 0.3014(5) 0.59768(8) 0.0201(9) Uani 1 1 d . . . . .
H102 H 0.551722 0.199902 0.598059 0.024 Uiso 1 1 calc R U . . .
C103 C 0.6346(2) 0.3603(6) 0.59483(8) 0.0256(10) Uani 1 1 d . . . . .
H103 H 0.677737 0.305045 0.592883 0.031 Uiso 1 1 calc R U . . .
C104 C 0.6293(3) 0.5158(6) 0.59538(9) 0.0252(11) Uani 1 1 d . . . . .
H104 H 0.668458 0.582830 0.593977 0.030 Uiso 1 1 calc R U . . .
C105 C 0.5553(3) 0.5551(5) 0.59840(8) 0.0222(9) Uani 1 1 d . . . . .
H105 H 0.536261 0.652112 0.599272 0.027 Uiso 1 1 calc R U . . .
C106 C 0.5564(2) 0.3144(4) 0.53269(7) 0.0153(8) Uani 1 1 d . . . . .
C107 C 0.6216(2) 0.3998(5) 0.53132(8) 0.0170(8) Uani 1 1 d . . . . .
H107 H 0.668950 0.361779 0.529346 0.020 Uiso 1 1 calc R U . . .
C108 C 0.6026(2) 0.5511(5) 0.53343(8) 0.0206(9) Uani 1 1 d . . . . .
H108 H 0.635050 0.631999 0.532975 0.025 Uiso 1 1 calc R U . . .
C109 C 0.5263(2) 0.5600(5) 0.53635(8) 0.0212(9) Uani 1 1 d . . . . .
H109 H 0.499230 0.648186 0.538294 0.025 Uiso 1 1 calc R U . . .
C110 C 0.4977(2) 0.4160(5) 0.53586(8) 0.0179(9) Uani 1 1 d . . . . .
H110 H 0.448261 0.390540 0.537358 0.022 Uiso 1 1 calc R U . . .
C111 C 0.5545(2) 0.0664(5) 0.49750(8) 0.0158(8) Uani 1 1 d . . . . .
C112 C 0.5704(2) 0.1675(5) 0.47841(8) 0.0221(9) Uani 1 1 d . . . . .
H112 H 0.581302 0.266678 0.482795 0.027 Uiso 1 1 calc R U . . .
C113 C 0.5703(3) 0.1231(6) 0.45274(9) 0.0320(11) Uani 1 1 d . . . . .
H113 H 0.580140 0.193180 0.439575 0.038 Uiso 1 1 calc R U . . .
C114 C 0.5423(3) -0.1216(6) 0.46505(9) 0.0299(10) Uani 1 1 d . . . . .
H114 H 0.533194 -0.221349 0.460523 0.036 Uiso 1 1 calc R U . . .
C115 C 0.5562(2) -0.0197(6) 0.44612(9) 0.0280(11) Uani 1 1 d . . . . .
H115 H 0.556049 -0.048392 0.428478 0.034 Uiso 1 1 calc R U . . .
C116 C 0.5414(2) -0.0790(5) 0.49090(9) 0.0244(10) Uani 1 1 d . . . . .
H116 H 0.531790 -0.149662 0.503989 0.029 Uiso 1 1 calc R U . . .
C117 C 0.6190(2) 0.0352(5) 0.54811(8) 0.0168(8) Uani 1 1 d . . . . .
C118 C 0.6892(2) 0.0409(5) 0.53850(9) 0.0235(9) Uani 1 1 d . . . . .
H118 H 0.698608 0.082111 0.521973 0.028 Uiso 1 1 calc R U . . .
C119 C 0.7455(3) -0.0150(5) 0.55352(12) 0.0330(13) Uani 1 1 d . . . . .
H119 H 0.793609 -0.011147 0.547253 0.040 Uiso 1 1 calc R U . . .
C120 C 0.7313(3) -0.0762(5) 0.57762(10) 0.0351(12) Uani 1 1 d . . . . .
H120 H 0.770015 -0.111740 0.587900 0.042 Uiso 1 1 calc R U . . .
C121 C 0.6620(3) -0.0857(5) 0.58667(9) 0.0322(12) Uani 1 1 d . . . . .
H121 H 0.652669 -0.129449 0.602996 0.039 Uiso 1 1 calc R U . . .
C122 C 0.6056(3) -0.0311(5) 0.57190(8) 0.0227(9) Uani 1 1 d . . . . .
H122 H 0.557510 -0.039057 0.578040 0.027 Uiso 1 1 calc R U . . .
C123 C 0.4404(3) 0.3323(5) 0.65430(8) 0.0226(9) Uani 1 1 d . . . . .
H12A H 0.493095 0.338416 0.653932 0.034 Uiso 1 1 calc R U . . .
H12C H 0.425333 0.231153 0.650490 0.034 Uiso 1 1 calc R U . . .
H12D H 0.422895 0.360614 0.671451 0.034 Uiso 1 1 calc R U . . .
Fe2 Fe 0.49870(3) 0.42333(7) 0.31368(2) 0.01432(14) Uani 1 1 d . . . . .
N2 N 0.6320(2) 0.4106(4) 0.34988(6) 0.0205(8) Uani 1 1 d . . . . .
H2N H 0.649900 0.317167 0.344292 0.025 Uiso 1 1 d R U . . .
B2 B 0.6181(3) 0.0481(6) 0.29012(10) 0.0208(10) Uani 1 1 d . . . . .
H4B H 0.626621 0.090119 0.311312 0.025 Uiso 1 1 d R U . . .
H5B H 0.655821 0.091319 0.275213 0.025 Uiso 1 1 d R U . . .
H6B H 0.622221 -0.062781 0.289613 0.025 Uiso 1 1 d R U . . .
P2 P 0.52348(5) 0.10608(11) 0.27928(2) 0.0146(2) Uani 1 1 d . . . . .
S2 S 0.66686(6) 0.45505(13) 0.37798(2) 0.0212(2) Uani 1 1 d . . . . .
O21 O 0.74273(18) 0.4312(4) 0.37558(7) 0.0336(8) Uani 1 1 d . . . . .
O22 O 0.6405(2) 0.6006(3) 0.38419(6) 0.0292(7) Uani 1 1 d . . . . .
C201 C 0.5556(2) 0.4155(5) 0.34753(7) 0.0188(8) Uani 1 1 d . . . . .
C202 C 0.5089(2) 0.2917(5) 0.34607(8) 0.0191(8) Uani 1 1 d . . . . .
H202 H 0.523143 0.191166 0.346564 0.023 Uiso 1 1 calc R U . . .
C203 C 0.4373(2) 0.3450(5) 0.34373(8) 0.0220(9) Uani 1 1 d . . . . .
H203 H 0.395156 0.286074 0.342200 0.026 Uiso 1 1 calc R U . . .
C204 C 0.4394(3) 0.5020(5) 0.34407(9) 0.0239(11) Uani 1 1 d . . . . .
H204 H 0.398961 0.565907 0.343006 0.029 Uiso 1 1 calc R U . . .
C205 C 0.5130(3) 0.5461(5) 0.34628(8) 0.0204(9) Uani 1 1 d . . . . .
H205 H 0.530370 0.644540 0.346816 0.024 Uiso 1 1 calc R U . . .
C206 C 0.5112(2) 0.3013(4) 0.28069(7) 0.0156(8) Uani 1 1 d . . . . .
C207 C 0.4459(2) 0.3861(5) 0.27955(8) 0.0180(8) Uani 1 1 d . . . . .
H207 H 0.398547 0.347981 0.277672 0.022 Uiso 1 1 calc R U . . .
C208 C 0.4650(2) 0.5371(5) 0.28174(8) 0.0200(9) Uani 1 1 d . . . . .
H208 H 0.432199 0.617547 0.281461 0.024 Uiso 1 1 calc R U . . .
C209 C 0.5411(2) 0.5485(5) 0.28440(8) 0.0196(9) Uani 1 1 d . . . . .
H209 H 0.567711 0.637195 0.286319 0.023 Uiso 1 1 calc R U . . .
C210 C 0.5701(2) 0.4038(5) 0.28369(7) 0.0171(8) Uani 1 1 d . . . . .
H210 H 0.619710 0.378735 0.284972 0.020 Uiso 1 1 calc R U . . .
C211 C 0.5065(2) 0.0472(5) 0.24621(8) 0.0166(8) Uani 1 1 d . . . . .
C212 C 0.4843(2) 0.1442(5) 0.22693(8) 0.0185(8) Uani 1 1 d . . . . .
H212 H 0.474334 0.244308 0.230966 0.022 Uiso 1 1 calc R U . . .
C213 C 0.4768(2) 0.0935(5) 0.20175(9) 0.0230(10) Uani 1 1 d . . . . .
H213 H 0.462288 0.159776 0.188532 0.028 Uiso 1 1 calc R U . . .
C214 C 0.4902(2) -0.0520(5) 0.19575(9) 0.0234(10) Uani 1 1 d . . . . .
H214 H 0.484306 -0.085852 0.178522 0.028 Uiso 1 1 calc R U . . .
C215 C 0.5124(2) -0.1489(5) 0.21491(9) 0.0235(9) Uani 1 1 d . . . . .
H215 H 0.521961 -0.248988 0.210802 0.028 Uiso 1 1 calc R U . . .
C216 C 0.5204(2) -0.0992(5) 0.24002(9) 0.0216(9) Uani 1 1 d . . . . .
H216 H 0.535546 -0.165609 0.253121 0.026 Uiso 1 1 calc R U . . .
C217 C 0.4509(2) 0.0240(5) 0.29780(8) 0.0176(9) Uani 1 1 d . . . . .
C218 C 0.3795(2) 0.0284(5) 0.28951(9) 0.0212(9) Uani 1 1 d . . . . .
H218 H 0.368111 0.068362 0.273055 0.025 Uiso 1 1 calc R U . . .
C219 C 0.3252(3) -0.0252(5) 0.30519(10) 0.0262(10) Uani 1 1 d . . . . .
H219 H 0.276621 -0.022129 0.299489 0.031 Uiso 1 1 calc R U . . .
C220 C 0.3417(3) -0.0835(5) 0.32932(9) 0.0277(10) Uani 1 1 d . . . . .
H220 H 0.304127 -0.117336 0.340268 0.033 Uiso 1 1 calc R U . . .
C221 C 0.4123(3) -0.0926(5) 0.33743(9) 0.0255(10) Uani 1 1 d . . . . .
H221 H 0.423627 -0.134268 0.353764 0.031 Uiso 1 1 calc R U . . .
C222 C 0.4673(2) -0.0397(5) 0.32136(8) 0.0199(9) Uani 1 1 d . . . . .
H222 H 0.516175 -0.047665 0.326670 0.024 Uiso 1 1 calc R U . . .
C223 C 0.6313(2) 0.3356(5) 0.40141(8) 0.0227(9) Uani 1 1 d . . . . .
H22A H 0.646749 0.234520 0.397734 0.034 Uiso 1 1 calc R U . . .
H22B H 0.578538 0.340709 0.401056 0.034 Uiso 1 1 calc R U . . .
H22C H 0.648678 0.364909 0.418524 0.034 Uiso 1 1 calc R U . . .
Fe3 Fe 0.81754(3) 0.92352(7) 0.43521(2) 0.01518(14) Uani 1 1 d . . . . .
N3 N 0.69024(19) 0.9040(4) 0.39621(6) 0.0195(7) Uani 1 1 d . . . . .
H3N H 0.672487 0.814048 0.400941 0.023 Uiso 1 1 d R U . . .
B3 B 0.6982(3) 0.5427(6) 0.45793(10) 0.0232(10) Uani 1 1 d . . . . .
H7B H 0.659769 0.600645 0.470476 0.028 Uiso 1 1 d R U . . .
H8B H 0.686369 0.584145 0.438175 0.028 Uiso 1 1 d R U . . .
H9B H 0.693270 0.432245 0.459176 0.028 Uiso 1 1 d R U . . .
P3 P 0.79243(5) 0.60411(11) 0.46896(2) 0.0149(2) Uani 1 1 d . . . . .
S3 S 0.65781(6) 0.95143(12) 0.36781(2) 0.0193(2) Uani 1 1 d . . . . .
O31 O 0.58162(17) 0.9269(4) 0.36942(6) 0.0291(7) Uani 1 1 d . . . . .
O32 O 0.68367(18) 1.0978(3) 0.36244(6) 0.0248(7) Uani 1 1 d . . . . .
C301 C 0.7662(2) 0.9137(5) 0.40019(7) 0.0177(8) Uani 1 1 d . . . . .
C302 C 0.8139(2) 0.7923(5) 0.40245(8) 0.0204(9) Uani 1 1 d . . . . .
H302 H 0.801161 0.691039 0.401520 0.024 Uiso 1 1 calc R U . . .
C303 C 0.8848(2) 0.8506(5) 0.40640(8) 0.0237(9) Uani 1 1 d . . . . .
H303 H 0.927482 0.794540 0.408825 0.028 Uiso 1 1 calc R U . . .
C304 C 0.8801(3) 1.0059(5) 0.40604(10) 0.0249(11) Uani 1 1 d . . . . .
H304 H 0.919409 1.072094 0.407919 0.030 Uiso 1 1 calc R U . . .
C305 C 0.8063(2) 1.0470(5) 0.40238(8) 0.0214(9) Uani 1 1 d . . . . .
H305 H 0.787616 1.144399 0.401575 0.026 Uiso 1 1 calc R U . . .
C306 C 0.8029(2) 0.7997(4) 0.46788(8) 0.0157(8) Uani 1 1 d . . . . .
C307 C 0.8677(2) 0.8858(5) 0.46985(8) 0.0182(8) Uani 1 1 d . . . . .
H307 H 0.915073 0.848443 0.472214 0.022 Uiso 1 1 calc R U . . .
C308 C 0.8483(2) 1.0359(5) 0.46764(8) 0.0216(9) Uani 1 1 d . . . . .
H308 H 0.880719 1.116835 0.468152 0.026 Uiso 1 1 calc R U . . .
C309 C 0.7723(3) 1.0457(5) 0.46451(8) 0.0231(9) Uani 1 1 d . . . . .
H309 H 0.745265 1.133978 0.462653 0.028 Uiso 1 1 calc R U . . .
C310 C 0.7441(2) 0.9011(5) 0.46465(8) 0.0188(9) Uani 1 1 d . . . . .
H310 H 0.694765 0.875283 0.462912 0.023 Uiso 1 1 calc R U . . .
C311 C 0.8075(2) 0.5472(5) 0.50209(8) 0.0165(8) Uani 1 1 d . . . . .
C312 C 0.7929(2) 0.6425(5) 0.52258(8) 0.0189(8) Uani 1 1 d . . . . .
H312 H 0.779453 0.741708 0.519208 0.023 Uiso 1 1 calc R U . . .
C313 C 0.7978(2) 0.5929(5) 0.54788(8) 0.0231(9) Uani 1 1 d . . . . .
H313 H 0.788230 0.658175 0.561796 0.028 Uiso 1 1 calc R U . . .
C314 C 0.8169(2) 0.4472(5) 0.55281(9) 0.0242(10) Uani 1 1 d . . . . .
H314 H 0.820005 0.413040 0.570113 0.029 Uiso 1 1 calc R U . . .
C315 C 0.8312(2) 0.3525(5) 0.53265(9) 0.0247(9) Uani 1 1 d . . . . .
H315 H 0.844547 0.253340 0.536073 0.030 Uiso 1 1 calc R U . . .
C316 C 0.8262(2) 0.4020(5) 0.50735(9) 0.0212(9) Uani 1 1 d . . . . .
H316 H 0.835713 0.336057 0.493516 0.025 Uiso 1 1 calc R U . . .
C317 C 0.8670(2) 0.5250(5) 0.45102(8) 0.0173(8) Uani 1 1 d . . . . .
C318 C 0.9384(2) 0.5391(5) 0.45921(9) 0.0223(9) Uani 1 1 d . . . . .
H318 H 0.948492 0.583347 0.475435 0.027 Uiso 1 1 calc R U . . .
C319 C 0.9943(3) 0.4896(5) 0.44399(11) 0.0268(11) Uani 1 1 d . . . . .
H319 H 1.042730 0.500651 0.449638 0.032 Uiso 1 1 calc R U . . .
C320 C 0.9797(3) 0.4234(5) 0.42032(9) 0.0290(10) Uani 1 1 d . . . . .
H320 H 1.018165 0.390093 0.409720 0.035 Uiso 1 1 calc R U . . .
C321 C 0.9091(3) 0.4060(5) 0.41221(9) 0.0253(10) Uani 1 1 d . . . . .
H321 H 0.899046 0.359835 0.396138 0.030 Uiso 1 1 calc R U . . .
C322 C 0.8530(2) 0.4562(5) 0.42760(8) 0.0215(9) Uani 1 1 d . . . . .
H322 H 0.804582 0.443266 0.422074 0.026 Uiso 1 1 calc R U . . .
C323 C 0.6952(2) 0.8335(5) 0.34437(8) 0.0226(9) Uani 1 1 d . . . . .
H32A H 0.677936 0.732790 0.347258 0.034 Uiso 1 1 calc R U . . .
H32B H 0.747825 0.835668 0.345664 0.034 Uiso 1 1 calc R U . . .
H32C H 0.680491 0.866477 0.327130 0.034 Uiso 1 1 calc R U . . .
Fe4 Fe 0.24642(3) 0.92212(7) 0.68486(2) 0.01327(13) Uani 1 1 d . . . . .
N4 N 0.37887(19) 0.9071(4) 0.64796(6) 0.0188(7) Uani 1 1 d . . . . .
H4N H 0.398751 0.818798 0.653759 0.023 Uiso 1 1 d R U . . .
B4 B 0.3658(3) 0.5457(6) 0.70874(10) 0.0215(10) Uani 1 1 d . . . . .
H10B H 0.402413 0.596815 0.723748 0.026 Uiso 1 1 d R U . . .
H11B H 0.372713 0.591015 0.687849 0.026 Uiso 1 1 d R U . . .
H12B H 0.365114 0.431814 0.708248 0.026 Uiso 1 1 d R U . . .
P4 P 0.27096(5) 0.60608(11) 0.71960(2) 0.0148(2) Uani 1 1 d . . . . .
S4 S 0.41248(6) 0.95388(12) 0.61969(2) 0.0192(2) Uani 1 1 d . . . . .
O41 O 0.48853(17) 0.9311(4) 0.62184(6) 0.0296(7) Uani 1 1 d . . . . .
O42 O 0.38577(18) 1.0983(3) 0.61380(6) 0.0240(7) Uani 1 1 d . . . . .
C401 C 0.3020(2) 0.9138(5) 0.65070(7) 0.0157(8) Uani 1 1 d . . . . .
C402 C 0.2552(2) 0.7896(5) 0.65249(7) 0.0177(8) Uani 1 1 d . . . . .
H402 H 0.269278 0.688959 0.652017 0.021 Uiso 1 1 calc R U . . .
C403 C 0.1837(2) 0.8436(5) 0.65511(8) 0.0223(9) Uani 1 1 d . . . . .
H403 H 0.141517 0.785204 0.656829 0.027 Uiso 1 1 calc R U . . .
C404 C 0.1862(3) 0.9995(5) 0.65473(9) 0.0230(10) Uani 1 1 d . . . . .
H404 H 0.145901 1.063603 0.656044 0.028 Uiso 1 1 calc R U . . .
C405 C 0.2596(2) 1.0439(5) 0.65203(8) 0.0198(9) Uani 1 1 d . . . . .
H405 H 0.276957 1.142300 0.651262 0.024 Uiso 1 1 calc R U . . .
C406 C 0.2593(2) 0.8014(4) 0.71799(7) 0.0153(8) Uani 1 1 d . . . . .
C407 C 0.1938(2) 0.8874(5) 0.71909(8) 0.0188(9) Uani 1 1 d . . . . .
H407 H 0.146341 0.849557 0.720995 0.023 Uiso 1 1 calc R U . . .
C408 C 0.2128(2) 1.0386(5) 0.71682(8) 0.0184(9) Uani 1 1 d . . . . .
H408 H 0.180341 1.119430 0.717041 0.022 Uiso 1 1 calc R U . . .
C409 C 0.2895(2) 1.0478(5) 0.71414(8) 0.0197(9) Uani 1 1 d . . . . .
H409 H 0.316627 1.135906 0.712278 0.024 Uiso 1 1 calc R U . . .
C410 C 0.3180(2) 0.9026(5) 0.71476(8) 0.0160(8) Uani 1 1 d . . . . .
H410 H 0.367469 0.876875 0.713284 0.019 Uiso 1 1 calc R U . . .
C411 C 0.2541(2) 0.5487(5) 0.75258(8) 0.0146(8) Uani 1 1 d . . . . .
C412 C 0.2676(2) 0.4010(5) 0.75870(8) 0.0201(9) Uani 1 1 d . . . . .
H412 H 0.282693 0.334464 0.745605 0.024 Uiso 1 1 calc R U . . .
C413 C 0.2591(2) 0.3518(5) 0.78383(9) 0.0232(9) Uani 1 1 d . . . . .
H413 H 0.267738 0.251302 0.787884 0.028 Uiso 1 1 calc R U . . .
C414 C 0.2381(2) 0.4486(5) 0.80305(8) 0.0226(9) Uani 1 1 d . . . . .
H414 H 0.233230 0.415095 0.820338 0.027 Uiso 1 1 calc R U . . .
C415 C 0.2242(2) 0.5940(5) 0.79701(8) 0.0212(9) Uani 1 1 d . . . . .
H415 H 0.208827 0.659773 0.810185 0.025 Uiso 1 1 calc R U . . .
C416 C 0.2324(2) 0.6452(5) 0.77195(8) 0.0177(8) Uani 1 1 d . . . . .
H416 H 0.223141 0.745735 0.768015 0.021 Uiso 1 1 calc R U . . .
C417 C 0.1984(2) 0.5232(5) 0.70120(8) 0.0174(9) Uani 1 1 d . . . . .
C418 C 0.2145(2) 0.4570(5) 0.67762(8) 0.0214(9) Uani 1 1 d . . . . .
H418 H 0.263274 0.447606 0.672308 0.026 Uiso 1 1 calc R U . . .
C419 C 0.1598(3) 0.4047(5) 0.66188(9) 0.0262(10) Uani 1 1 d . . . . .
H419 H 0.171026 0.361501 0.645665 0.031 Uiso 1 1 calc R U . . .
C420 C 0.0886(3) 0.4155(5) 0.66984(9) 0.0280(10) Uani 1 1 d . . . . .
H420 H 0.051035 0.380866 0.658941 0.034 Uiso 1 1 calc R U . . .
C421 C 0.0720(3) 0.4767(5) 0.69371(10) 0.0264(10) Uani 1 1 d . . . . .
H421 H 0.023246 0.481587 0.699248 0.032 Uiso 1 1 calc R U . . .
C422 C 0.1262(2) 0.5306(5) 0.70943(9) 0.0208(9) Uani 1 1 d . . . . .
H422 H 0.114691 0.572523 0.725732 0.025 Uiso 1 1 calc R U . . .
C423 C 0.3768(2) 0.8334(5) 0.59646(8) 0.0216(9) Uani 1 1 d . . . . .
H42A H 0.393181 0.863437 0.579250 0.032 Uiso 1 1 calc R U . . .
H42B H 0.324073 0.836718 0.597129 0.032 Uiso 1 1 calc R U . . .
H42C H 0.393296 0.732880 0.600020 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C106 Fe1 C104 153.08(18) . . ?
C106 Fe1 C105 165.63(18) . . ?
C104 Fe1 C105 40.96(19) . . ?
C106 Fe1 C110 41.24(16) . . ?
C104 Fe1 C110 163.01(19) . . ?
C105 Fe1 C110 126.09(18) . . ?
C106 Fe1 C107 41.28(16) . . ?
C104 Fe1 C107 117.24(19) . . ?
C105 Fe1 C107 150.43(18) . . ?
C110 Fe1 C107 69.08(16) . . ?
C106 Fe1 C101 129.42(17) . . ?
C104 Fe1 C101 68.11(19) . . ?
C105 Fe1 C101 40.68(18) . . ?
C110 Fe1 C101 109.26(17) . . ?
C107 Fe1 C101 167.50(17) . . ?
C106 Fe1 C109 68.65(17) . . ?
C104 Fe1 C109 124.9(2) . . ?
C105 Fe1 C109 105.59(18) . . ?
C110 Fe1 C109 40.32(18) . . ?
C107 Fe1 C109 68.51(17) . . ?
C101 Fe1 C109 118.80(18) . . ?
C106 Fe1 C103 120.64(18) . . ?
C104 Fe1 C103 40.4(2) . . ?
C105 Fe1 C103 68.61(19) . . ?
C110 Fe1 C103 155.70(19) . . ?
C107 Fe1 C103 108.16(17) . . ?
C101 Fe1 C103 67.93(17) . . ?
C109 Fe1 C103 163.0(2) . . ?
C106 Fe1 C108 68.75(17) . . ?
C104 Fe1 C108 105.5(2) . . ?
C105 Fe1 C108 116.07(18) . . ?
C110 Fe1 C108 68.35(17) . . ?
C107 Fe1 C108 40.57(17) . . ?
C101 Fe1 C108 151.39(18) . . ?
C109 Fe1 C108 40.60(17) . . ?
C103 Fe1 C108 126.18(19) . . ?
C106 Fe1 C102 110.58(16) . . ?
C104 Fe1 C102 68.00(19) . . ?
C105 Fe1 C102 68.48(18) . . ?
C110 Fe1 C102 121.67(18) . . ?
C107 Fe1 C102 129.13(17) . . ?
C101 Fe1 C102 40.37(16) . . ?
C109 Fe1 C102 154.10(18) . . ?
C103 Fe1 C102 40.36(18) . . ?
C108 Fe1 C102 165.08(18) . . ?
C101 N1 S1 117.7(3) . . ?
C101 N1 H1N 113.1 . . ?
S1 N1 H1N 109.9 . . ?
P1 B1 H1B 106.3 . . ?
P1 B1 H2B 108.2 . . ?
H1B B1 H2B 113.8 . . ?
P1 B1 H3B 102.9 . . ?
H1B B1 H3B 111.1 . . ?
H2B B1 H3B 113.6 . . ?
C106 P1 C117 107.4(2) . . ?
C106 P1 C111 106.82(19) . . ?
C117 P1 C111 105.99(19) . . ?
C106 P1 B1 112.2(2) . . ?
C117 P1 B1 114.4(2) . . ?
C111 P1 B1 109.6(2) . . ?
O11 S1 O12 119.4(2) . . ?
O11 S1 N1 105.7(2) . . ?
O12 S1 N1 106.49(19) . . ?
O11 S1 C123 109.5(2) . . ?
O12 S1 C123 107.1(2) . . ?
N1 S1 C123 108.2(2) . . ?
C102 C101 C105 108.9(4) . . ?
C102 C101 N1 125.3(4) . . ?
C105 C101 N1 125.8(4) . . ?
C102 C101 Fe1 70.5(2) . . ?
C105 C101 Fe1 69.5(2) . . ?
N1 C101 Fe1 125.5(3) . . ?
C101 C102 C103 107.6(4) . . ?
C101 C102 Fe1 69.1(2) . . ?
C103 C102 Fe1 69.5(2) . . ?
C101 C102 H102 126.2 . . ?
C103 C102 H102 126.2 . . ?
Fe1 C102 H102 126.8 . . ?
C104 C103 C102 108.0(4) . . ?
C104 C103 Fe1 69.2(3) . . ?
C102 C103 Fe1 70.2(2) . . ?
C104 C103 H103 126.0 . . ?
C102 C103 H103 126.0 . . ?
Fe1 C103 H103 126.2 . . ?
C103 C104 C105 108.6(4) . . ?
C103 C104 Fe1 70.4(3) . . ?
C105 C104 Fe1 69.5(3) . . ?
C103 C104 H104 125.7 . . ?
C105 C104 H104 125.7 . . ?
Fe1 C104 H104 126.0 . . ?
C101 C105 C104 106.9(4) . . ?
C101 C105 Fe1 69.9(2) . . ?
C104 C105 Fe1 69.5(3) . . ?
C101 C105 H105 126.5 . . ?
C104 C105 H105 126.5 . . ?
Fe1 C105 H105 125.7 . . ?
C110 C106 C107 107.3(4) . . ?
C110 C106 P1 123.1(3) . . ?
C107 C106 P1 129.6(3) . . ?
C110 C106 Fe1 69.6(2) . . ?
C107 C106 Fe1 69.5(2) . . ?
P1 C106 Fe1 125.8(2) . . ?
C108 C107 C106 108.0(4) . . ?
C108 C107 Fe1 70.4(2) . . ?
C106 C107 Fe1 69.2(2) . . ?
C108 C107 H107 126.0 . . ?
C106 C107 H107 126.0 . . ?
Fe1 C107 H107 126.0 . . ?
C107 C108 C109 108.0(4) . . ?
C107 C108 Fe1 69.0(2) . . ?
C109 C108 Fe1 69.4(2) . . ?
C107 C108 H108 126.0 . . ?
C109 C108 H108 126.0 . . ?
Fe1 C108 H108 127.1 . . ?
C110 C109 C108 108.5(4) . . ?
C110 C109 Fe1 69.4(2) . . ?
C108 C109 Fe1 70.0(3) . . ?
C110 C109 H109 125.7 . . ?
C108 C109 H109 125.7 . . ?
Fe1 C109 H109 126.5 . . ?
C109 C110 C106 108.2(4) . . ?
C109 C110 Fe1 70.3(3) . . ?
C106 C110 Fe1 69.2(2) . . ?
C109 C110 H110 125.9 . . ?
C106 C110 H110 125.9 . . ?
Fe1 C110 H110 126.2 . . ?
C112 C111 C116 119.6(4) . . ?
C112 C111 P1 122.3(3) . . ?
C116 C111 P1 118.0(3) . . ?
C111 C112 C113 119.5(4) . . ?
C111 C112 H112 120.3 . . ?
C113 C112 H112 120.3 . . ?
C115 C113 C112 121.0(5) . . ?
C115 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C115 C114 C116 120.1(4) . . ?
C115 C114 H114 120.0 . . ?
C116 C114 H114 120.0 . . ?
C113 C115 C114 119.8(4) . . ?
C113 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C111 C116 C114 120.0(4) . . ?
C111 C116 H116 120.0 . . ?
C114 C116 H116 120.0 . . ?
C122 C117 C118 119.9(4) . . ?
C122 C117 P1 118.3(3) . . ?
C118 C117 P1 121.8(3) . . ?
C117 C118 C119 119.1(5) . . ?
C117 C118 H118 120.5 . . ?
C119 C118 H118 120.5 . . ?
C120 C119 C118 120.2(5) . . ?
C120 C119 H119 119.9 . . ?
C118 C119 H119 119.9 . . ?
C121 C120 C119 120.6(5) . . ?
C121 C120 H120 119.7 . . ?
C119 C120 H120 119.7 . . ?
C120 C121 C122 119.8(5) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C121 C122 C117 120.4(5) . . ?
C121 C122 H122 119.8 . . ?
C117 C122 H122 119.8 . . ?
S1 C123 H12A 109.5 . . ?
S1 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
S1 C123 H12D 109.5 . . ?
H12A C123 H12D 109.5 . . ?
H12C C123 H12D 109.5 . . ?
C205 Fe2 C201 40.87(18) . . ?
C205 Fe2 C208 115.62(19) . . ?
C201 Fe2 C208 150.06(18) . . ?
C205 Fe2 C204 40.89(19) . . ?
C201 Fe2 C204 68.40(19) . . ?
C208 Fe2 C204 106.28(19) . . ?
C205 Fe2 C207 150.00(18) . . ?
C201 Fe2 C207 168.32(18) . . ?
C208 Fe2 C207 40.57(18) . . ?
C204 Fe2 C207 117.60(19) . . ?
C205 Fe2 C206 166.04(17) . . ?
C201 Fe2 C206 129.54(17) . . ?
C208 Fe2 C206 68.52(17) . . ?
C204 Fe2 C206 152.79(18) . . ?
C207 Fe2 C206 41.02(16) . . ?
C205 Fe2 C210 126.18(18) . . ?
C201 Fe2 C210 108.18(17) . . ?
C208 Fe2 C210 68.25(18) . . ?
C204 Fe2 C210 163.68(18) . . ?
C207 Fe2 C210 68.97(16) . . ?
C206 Fe2 C210 41.27(16) . . ?
C205 Fe2 C209 105.02(18) . . ?
C201 Fe2 C209 117.02(18) . . ?
C208 Fe2 C209 40.61(17) . . ?
C204 Fe2 C209 125.50(19) . . ?
C207 Fe2 C209 68.70(17) . . ?
C206 Fe2 C209 68.89(17) . . ?
C210 Fe2 C209 40.54(18) . . ?
C205 Fe2 C203 68.59(18) . . ?
C201 Fe2 C203 68.05(17) . . ?
C208 Fe2 C203 128.04(18) . . ?
C204 Fe2 C203 40.65(19) . . ?
C207 Fe2 C203 109.32(17) . . ?
C206 Fe2 C203 120.43(17) . . ?
C210 Fe2 C203 154.44(18) . . ?
C209 Fe2 C203 164.49(19) . . ?
C205 Fe2 C202 68.46(18) . . ?
C201 Fe2 C202 40.38(17) . . ?
C208 Fe2 C202 167.03(18) . . ?
C204 Fe2 C202 68.15(18) . . ?
C207 Fe2 C202 130.41(17) . . ?
C206 Fe2 C202 110.69(16) . . ?
C210 Fe2 C202 120.33(17) . . ?
C209 Fe2 C202 152.16(17) . . ?
C203 Fe2 C202 40.30(17) . . ?
C201 N2 S2 117.4(3) . . ?
C201 N2 H2N 110.4 . . ?
S2 N2 H2N 110.4 . . ?
P2 B2 H4B 108.0 . . ?
P2 B2 H5B 106.0 . . ?
H4B B2 H5B 116.7 . . ?
P2 B2 H6B 109.6 . . ?
H4B B2 H6B 109.8 . . ?
H5B B2 H6B 106.6 . . ?
C206 P2 C217 106.89(19) . . ?
C206 P2 C211 107.9(2) . . ?
C217 P2 C211 104.4(2) . . ?
C206 P2 B2 112.2(2) . . ?
C217 P2 B2 114.4(2) . . ?
C211 P2 B2 110.7(2) . . ?
O21 S2 O22 119.4(2) . . ?
O21 S2 N2 105.9(2) . . ?
O22 S2 N2 106.75(19) . . ?
O21 S2 C223 109.7(2) . . ?
O22 S2 C223 106.4(2) . . ?
N2 S2 C223 108.2(2) . . ?
C202 C201 N2 125.9(4) . . ?
C202 C201 C205 108.5(4) . . ?
N2 C201 C205 125.6(4) . . ?
C202 C201 Fe2 70.6(2) . . ?
N2 C201 Fe2 126.0(3) . . ?
C205 C201 Fe2 69.3(2) . . ?
C203 C202 C201 107.8(4) . . ?
C203 C202 Fe2 69.4(2) . . ?
C201 C202 Fe2 69.0(2) . . ?
C203 C202 H202 126.1 . . ?
C201 C202 H202 126.1 . . ?
Fe2 C202 H202 127.0 . . ?
C202 C203 C204 108.3(4) . . ?
C202 C203 Fe2 70.3(2) . . ?
C204 C203 Fe2 69.4(3) . . ?
C202 C203 H203 125.9 . . ?
C204 C203 H203 125.9 . . ?
Fe2 C203 H203 126.0 . . ?
C203 C204 C205 107.9(4) . . ?
C203 C204 Fe2 69.9(3) . . ?
C205 C204 Fe2 69.2(3) . . ?
C203 C204 H204 126.0 . . ?
C205 C204 H204 126.0 . . ?
Fe2 C204 H204 126.4 . . ?
C201 C205 C204 107.5(4) . . ?
C201 C205 Fe2 69.9(2) . . ?
C204 C205 Fe2 69.9(3) . . ?
C201 C205 H205 126.3 . . ?
C204 C205 H205 126.3 . . ?
Fe2 C205 H205 125.6 . . ?
C207 C206 C210 107.3(4) . . ?
C207 C206 P2 129.6(3) . . ?
C210 C206 P2 123.1(3) . . ?
C207 C206 Fe2 69.5(2) . . ?
C210 C206 Fe2 69.4(2) . . ?
P2 C206 Fe2 125.8(2) . . ?
C208 C207 C206 107.7(4) . . ?
C208 C207 Fe2 69.7(2) . . ?
C206 C207 Fe2 69.5(2) . . ?
C208 C207 H207 126.1 . . ?
C206 C207 H207 126.1 . . ?
Fe2 C207 H207 126.2 . . ?
C207 C208 C209 108.9(4) . . ?
C207 C208 Fe2 69.7(2) . . ?
C209 C208 Fe2 69.8(2) . . ?
C207 C208 H208 125.5 . . ?
C209 C208 H208 125.5 . . ?
Fe2 C208 H208 126.5 . . ?
C210 C209 C208 107.9(4) . . ?
C210 C209 Fe2 69.7(2) . . ?
C208 C209 Fe2 69.6(3) . . ?
C210 C209 H209 126.0 . . ?
C208 C209 H209 126.0 . . ?
Fe2 C209 H209 126.3 . . ?
C209 C210 C206 108.1(4) . . ?
C209 C210 Fe2 69.8(2) . . ?
C206 C210 Fe2 69.4(2) . . ?
C209 C210 H210 126.0 . . ?
C206 C210 H210 126.0 . . ?
Fe2 C210 H210 126.5 . . ?
C216 C211 C212 119.6(4) . . ?
C216 C211 P2 117.7(3) . . ?
C212 C211 P2 122.7(3) . . ?
C213 C212 C211 119.5(4) . . ?
C213 C212 H212 120.2 . . ?
C211 C212 H212 120.2 . . ?
C214 C213 C212 120.7(4) . . ?
C214 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C213 C214 C215 119.9(4) . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C216 C215 C214 119.8(4) . . ?
C216 C215 H215 120.1 . . ?
C214 C215 H215 120.1 . . ?
C215 C216 C211 120.5(4) . . ?
C215 C216 H216 119.8 . . ?
C211 C216 H216 119.8 . . ?
C222 C217 C218 119.5(4) . . ?
C222 C217 P2 118.3(3) . . ?
C218 C217 P2 122.1(3) . . ?
C219 C218 C217 120.1(4) . . ?
C219 C218 H218 119.9 . . ?
C217 C218 H218 119.9 . . ?
C218 C219 C220 120.1(5) . . ?
C218 C219 H219 119.9 . . ?
C220 C219 H219 119.9 . . ?
C221 C220 C219 120.3(4) . . ?
C221 C220 H220 119.8 . . ?
C219 C220 H220 119.8 . . ?
C220 C221 C222 119.4(4) . . ?
C220 C221 H221 120.3 . . ?
C222 C221 H221 120.3 . . ?
C217 C222 C221 120.4(4) . . ?
C217 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
S2 C223 H22A 109.5 . . ?
S2 C223 H22B 109.5 . . ?
H22A C223 H22B 109.5 . . ?
S2 C223 H22C 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C308 Fe3 C304 105.4(2) . . ?
C308 Fe3 C305 115.93(19) . . ?
C304 Fe3 C305 40.99(18) . . ?
C308 Fe3 C306 68.44(17) . . ?
C304 Fe3 C306 152.24(18) . . ?
C305 Fe3 C306 166.51(17) . . ?
C308 Fe3 C307 40.38(17) . . ?
C304 Fe3 C307 116.69(19) . . ?
C305 Fe3 C307 149.85(18) . . ?
C306 Fe3 C307 41.07(16) . . ?
C308 Fe3 C301 151.32(18) . . ?
C304 Fe3 C301 68.10(18) . . ?
C305 Fe3 C301 40.70(18) . . ?
C306 Fe3 C301 130.14(17) . . ?
C307 Fe3 C301 167.88(17) . . ?
C308 Fe3 C303 125.94(19) . . ?
C304 Fe3 C303 40.3(2) . . ?
C305 Fe3 C303 68.63(18) . . ?
C306 Fe3 C303 120.23(17) . . ?
C307 Fe3 C303 107.80(17) . . ?
C301 Fe3 C303 68.04(17) . . ?
C308 Fe3 C310 68.00(18) . . ?
C304 Fe3 C310 163.74(18) . . ?
C305 Fe3 C310 127.07(18) . . ?
C306 Fe3 C310 40.97(16) . . ?
C307 Fe3 C310 68.60(17) . . ?
C301 Fe3 C310 110.12(17) . . ?
C303 Fe3 C310 155.45(19) . . ?
C308 Fe3 C309 40.56(18) . . ?
C304 Fe3 C309 125.3(2) . . ?
C305 Fe3 C309 105.98(19) . . ?
C306 Fe3 C309 68.45(17) . . ?
C307 Fe3 C309 68.29(17) . . ?
C301 Fe3 C309 119.07(18) . . ?
C303 Fe3 C309 163.0(2) . . ?
C310 Fe3 C309 40.19(18) . . ?
C308 Fe3 C302 165.18(18) . . ?
C304 Fe3 C302 67.96(19) . . ?
C305 Fe3 C302 68.40(18) . . ?
C306 Fe3 C302 110.86(17) . . ?
C307 Fe3 C302 129.39(17) . . ?
C301 Fe3 C302 40.22(16) . . ?
C303 Fe3 C302 40.61(17) . . ?
C310 Fe3 C302 121.90(18) . . ?
C309 Fe3 C302 154.04(18) . . ?
C301 N3 S3 118.3(3) . . ?
C301 N3 H3N 111.9 . . ?
S3 N3 H3N 110.0 . . ?
P3 B3 H7B 106.0 . . ?
P3 B3 H8B 110.8 . . ?
H7B B3 H8B 104.7 . . ?
P3 B3 H9B 110.6 . . ?
H7B B3 H9B 112.3 . . ?
H8B B3 H9B 112.2 . . ?
C306 P3 C311 107.21(19) . . ?
C306 P3 C317 107.1(2) . . ?
C311 P3 C317 104.7(2) . . ?
C306 P3 B3 112.2(2) . . ?
C311 P3 B3 109.8(2) . . ?
C317 P3 B3 115.3(2) . . ?
O31 S3 O32 118.9(2) . . ?
O31 S3 N3 105.55(19) . . ?
O32 S3 N3 106.98(19) . . ?
O31 S3 C323 109.5(2) . . ?
O32 S3 C323 107.3(2) . . ?
N3 S3 C323 108.2(2) . . ?
C302 C301 C305 109.1(4) . . ?
C302 C301 N3 125.5(4) . . ?
C305 C301 N3 125.4(4) . . ?
C302 C301 Fe3 70.8(2) . . ?
C305 C301 Fe3 69.5(2) . . ?
N3 C301 Fe3 126.1(3) . . ?
C301 C302 C303 107.3(4) . . ?
C301 C302 Fe3 69.0(2) . . ?
C303 C302 Fe3 69.0(2) . . ?
C301 C302 H302 126.3 . . ?
C303 C302 H302 126.3 . . ?
Fe3 C302 H302 127.2 . . ?
C304 C303 C302 108.1(4) . . ?
C304 C303 Fe3 69.5(3) . . ?
C302 C303 Fe3 70.4(2) . . ?
C304 C303 H303 126.0 . . ?
C302 C303 H303 126.0 . . ?
Fe3 C303 H303 125.7 . . ?
C303 C304 C305 108.7(4) . . ?
C303 C304 Fe3 70.2(3) . . ?
C305 C304 Fe3 69.5(3) . . ?
C303 C304 H304 125.7 . . ?
C305 C304 H304 125.7 . . ?
Fe3 C304 H304 126.2 . . ?
C301 C305 C304 106.8(4) . . ?
C301 C305 Fe3 69.8(2) . . ?
C304 C305 Fe3 69.5(3) . . ?
C301 C305 H305 126.6 . . ?
C304 C305 H305 126.6 . . ?
Fe3 C305 H305 125.7 . . ?
C310 C306 C307 107.2(4) . . ?
C310 C306 P3 123.9(3) . . ?
C307 C306 P3 128.9(3) . . ?
C310 C306 Fe3 69.7(2) . . ?
C307 C306 Fe3 69.5(2) . . ?
P3 C306 Fe3 125.8(2) . . ?
C308 C307 C306 107.7(4) . . ?
C308 C307 Fe3 69.7(2) . . ?
C306 C307 Fe3 69.4(2) . . ?
C308 C307 H307 126.1 . . ?
C306 C307 H307 126.1 . . ?
Fe3 C307 H307 126.3 . . ?
C307 C308 C309 108.8(4) . . ?
C307 C308 Fe3 70.0(2) . . ?
C309 C308 Fe3 70.2(3) . . ?
C307 C308 H308 125.6 . . ?
C309 C308 H308 125.6 . . ?
Fe3 C308 H308 125.8 . . ?
C310 C309 C308 107.9(4) . . ?
C310 C309 Fe3 69.8(3) . . ?
C308 C309 Fe3 69.2(3) . . ?
C310 C309 H309 126.0 . . ?
C308 C309 H309 126.0 . . ?
Fe3 C309 H309 126.5 . . ?
C309 C310 C306 108.4(4) . . ?
C309 C310 Fe3 70.1(3) . . ?
C306 C310 Fe3 69.3(2) . . ?
C309 C310 H310 125.8 . . ?
C306 C310 H310 125.8 . . ?
Fe3 C310 H310 126.4 . . ?
C316 C311 C312 119.2(4) . . ?
C316 C311 P3 119.6(3) . . ?
C312 C311 P3 120.8(3) . . ?
C313 C312 C311 120.2(4) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C312 C313 C314 119.9(4) . . ?
C312 C313 H313 120.1 . . ?
C314 C313 H313 120.1 . . ?
C315 C314 C313 120.2(4) . . ?
C315 C314 H314 119.9 . . ?
C313 C314 H314 119.9 . . ?
C314 C315 C316 120.0(4) . . ?
C314 C315 H315 120.0 . . ?
C316 C315 H315 120.0 . . ?
C315 C316 C311 120.6(4) . . ?
C315 C316 H316 119.7 . . ?
C311 C316 H316 119.7 . . ?
C322 C317 C318 118.9(4) . . ?
C322 C317 P3 118.9(3) . . ?
C318 C317 P3 122.1(3) . . ?
C319 C318 C317 120.7(4) . . ?
C319 C318 H318 119.6 . . ?
C317 C318 H318 119.6 . . ?
C318 C319 C320 119.8(5) . . ?
C318 C319 H319 120.1 . . ?
C320 C319 H319 120.1 . . ?
C321 C320 C319 120.1(4) . . ?
C321 C320 H320 120.0 . . ?
C319 C320 H320 120.0 . . ?
C320 C321 C322 119.9(4) . . ?
C320 C321 H321 120.1 . . ?
C322 C321 H321 120.1 . . ?
C321 C322 C317 120.6(4) . . ?
C321 C322 H322 119.7 . . ?
C317 C322 H322 119.7 . . ?
S3 C323 H32A 109.5 . . ?
S3 C323 H32B 109.5 . . ?
H32A C323 H32B 109.5 . . ?
S3 C323 H32C 109.5 . . ?
H32A C323 H32C 109.5 . . ?
H32B C323 H32C 109.5 . . ?
C405 Fe4 C404 40.91(19) . . ?
C405 Fe4 C410 126.74(18) . . ?
C404 Fe4 C410 164.10(19) . . ?
C405 Fe4 C407 149.40(18) . . ?
C404 Fe4 C407 116.92(19) . . ?
C410 Fe4 C407 69.02(16) . . ?
C405 Fe4 C401 40.62(17) . . ?
C404 Fe4 C401 68.20(18) . . ?
C410 Fe4 C401 108.85(16) . . ?
C407 Fe4 C401 168.96(17) . . ?
C405 Fe4 C406 166.40(17) . . ?
C404 Fe4 C406 152.44(19) . . ?
C410 Fe4 C406 41.00(16) . . ?
C407 Fe4 C406 41.32(16) . . ?
C401 Fe4 C406 130.12(16) . . ?
C405 Fe4 C403 68.42(18) . . ?
C404 Fe4 C403 40.4(2) . . ?
C410 Fe4 C403 154.53(18) . . ?
C407 Fe4 C403 108.96(17) . . ?
C401 Fe4 C403 68.00(16) . . ?
C406 Fe4 C403 120.50(18) . . ?
C405 Fe4 C409 105.47(19) . . ?
C404 Fe4 C409 125.75(19) . . ?
C410 Fe4 C409 40.47(17) . . ?
C407 Fe4 C409 68.47(17) . . ?
C401 Fe4 C409 117.45(17) . . ?
C406 Fe4 C409 68.55(17) . . ?
C403 Fe4 C409 164.29(19) . . ?
C405 Fe4 C408 115.30(19) . . ?
C404 Fe4 C408 105.76(19) . . ?
C410 Fe4 C408 68.49(17) . . ?
C407 Fe4 C408 40.48(18) . . ?
C401 Fe4 C408 149.85(18) . . ?
C406 Fe4 C408 68.71(17) . . ?
C403 Fe4 C408 127.44(18) . . ?
C409 Fe4 C408 40.68(17) . . ?
C405 Fe4 C402 68.35(17) . . ?
C404 Fe4 C402 67.95(18) . . ?
C410 Fe4 C402 120.72(17) . . ?
C407 Fe4 C402 130.47(17) . . ?
C401 Fe4 C402 40.51(16) . . ?
C406 Fe4 C402 110.98(16) . . ?
C403 Fe4 C402 40.27(17) . . ?
C409 Fe4 C402 152.61(18) . . ?
C408 Fe4 C402 166.56(18) . . ?
C401 N4 S4 117.0(3) . . ?
C401 N4 H4N 113.5 . . ?
S4 N4 H4N 111.0 . . ?
P4 B4 H10B 103.4 . . ?
P4 B4 H11B 105.7 . . ?
H10B B4 H11B 115.3 . . ?
P4 B4 H12B 106.2 . . ?
H10B B4 H12B 115.7 . . ?
H11B B4 H12B 109.4 . . ?
C406 P4 C411 107.94(19) . . ?
C406 P4 C417 107.3(2) . . ?
C411 P4 C417 104.3(2) . . ?
C406 P4 B4 112.3(2) . . ?
C411 P4 B4 110.5(2) . . ?
C417 P4 B4 114.0(2) . . ?
O41 S4 O42 119.3(2) . . ?
O41 S4 N4 105.50(19) . . ?
O42 S4 N4 107.07(19) . . ?
O41 S4 C423 109.6(2) . . ?
O42 S4 C423 107.0(2) . . ?
N4 S4 C423 107.8(2) . . ?
C405 C401 C402 108.5(4) . . ?
C405 C401 N4 126.1(4) . . ?
C402 C401 N4 125.3(4) . . ?
C405 C401 Fe4 69.5(2) . . ?
C402 C401 Fe4 70.5(2) . . ?
N4 C401 Fe4 126.0(3) . . ?
C403 C402 C401 107.5(4) . . ?
C403 C402 Fe4 69.4(2) . . ?
C401 C402 Fe4 69.0(2) . . ?
C403 C402 H402 126.2 . . ?
C401 C402 H402 126.2 . . ?
Fe4 C402 H402 127.0 . . ?
C404 C403 C402 108.3(4) . . ?
C404 C403 Fe4 69.3(3) . . ?
C402 C403 Fe4 70.3(2) . . ?
C404 C403 H403 125.9 . . ?
C402 C403 H403 125.9 . . ?
Fe4 C403 H403 126.1 . . ?
C403 C404 C405 108.3(4) . . ?
C403 C404 Fe4 70.3(3) . . ?
C405 C404 Fe4 69.5(3) . . ?
C403 C404 H404 125.8 . . ?
C405 C404 H404 125.8 . . ?
Fe4 C404 H404 125.9 . . ?
C401 C405 C404 107.3(4) . . ?
C401 C405 Fe4 69.9(2) . . ?
C404 C405 Fe4 69.6(3) . . ?
C401 C405 H405 126.3 . . ?
C404 C405 H405 126.3 . . ?
Fe4 C405 H405 125.7 . . ?
C410 C406 C407 107.3(3) . . ?
C410 C406 P4 123.2(3) . . ?
C407 C406 P4 129.4(3) . . ?
C410 C406 Fe4 69.4(2) . . ?
C407 C406 Fe4 69.3(2) . . ?
P4 C406 Fe4 125.7(2) . . ?
C408 C407 C406 108.0(4) . . ?
C408 C407 Fe4 70.2(2) . . ?
C406 C407 Fe4 69.4(2) . . ?
C408 C407 H407 126.0 . . ?
C406 C407 H407 126.0 . . ?
Fe4 C407 H407 126.0 . . ?
C407 C408 C409 108.2(4) . . ?
C407 C408 Fe4 69.3(2) . . ?
C409 C408 Fe4 69.6(2) . . ?
C407 C408 H408 125.9 . . ?
C409 C408 H408 125.9 . . ?
Fe4 C408 H408 126.7 . . ?
C410 C409 C408 108.3(4) . . ?
C410 C409 Fe4 69.3(2) . . ?
C408 C409 Fe4 69.7(2) . . ?
C410 C409 H409 125.9 . . ?
C408 C409 H409 125.9 . . ?
Fe4 C409 H409 126.7 . . ?
C409 C410 C406 108.3(4) . . ?
C409 C410 Fe4 70.2(2) . . ?
C406 C410 Fe4 69.6(2) . . ?
C409 C410 H410 125.9 . . ?
C406 C410 H410 125.9 . . ?
Fe4 C410 H410 126.0 . . ?
C416 C411 C412 119.5(4) . . ?
C416 C411 P4 123.2(3) . . ?
C412 C411 P4 117.2(3) . . ?
C413 C412 C411 120.0(4) . . ?
C413 C412 H412 120.0 . . ?
C411 C412 H412 120.0 . . ?
C414 C413 C412 120.3(4) . . ?
C414 C413 H413 119.9 . . ?
C412 C413 H413 119.9 . . ?
C415 C414 C413 119.8(4) . . ?
C415 C414 H414 120.1 . . ?
C413 C414 H414 120.1 . . ?
C414 C415 C416 120.8(4) . . ?
C414 C415 H415 119.6 . . ?
C416 C415 H415 119.6 . . ?
C415 C416 C411 119.7(4) . . ?
C415 C416 H416 120.2 . . ?
C411 C416 H416 120.2 . . ?
C418 C417 C422 119.4(4) . . ?
C418 C417 P4 118.7(3) . . ?
C422 C417 P4 121.9(3) . . ?
C419 C418 C417 120.4(4) . . ?
C419 C418 H418 119.8 . . ?
C417 C418 H418 119.8 . . ?
C418 C419 C420 119.9(4) . . ?
C418 C419 H419 120.0 . . ?
C420 C419 H419 120.0 . . ?
C419 C420 C421 120.2(4) . . ?
C419 C420 H420 119.9 . . ?
C421 C420 H420 119.9 . . ?
C422 C421 C420 120.3(5) . . ?
C422 C421 H421 119.9 . . ?
C420 C421 H421 119.9 . . ?
C421 C422 C417 119.8(4) . . ?
C421 C422 H422 120.1 . . ?
C417 C422 H422 120.1 . . ?
S4 C423 H42A 109.5 . . ?
S4 C423 H42B 109.5 . . ?
H42A C423 H42B 109.5 . . ?
S4 C423 H42C 109.5 . . ?
H42A C423 H42C 109.5 . . ?
H42B C423 H42C 109.5 . . ?
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 C106 2.037(4) . ?
Fe1 C104 2.039(5) . ?
Fe1 C105 2.039(4) . ?
Fe1 C110 2.041(4) . ?
Fe1 C107 2.041(4) . ?
Fe1 C101 2.045(4) . ?
Fe1 C109 2.052(4) . ?
Fe1 C103 2.055(4) . ?
Fe1 C108 2.060(4) . ?
Fe1 C102 2.064(4) . ?
N1 C101 1.432(6) . ?
N1 S1 1.648(3) . ?
N1 H1N 0.8719 . ?
B1 P1 1.922(5) . ?
B1 H1B 1.1204 . ?
B1 H2B 0.9677 . ?
B1 H3B 1.1673 . ?
P1 C106 1.790(4) . ?
P1 C117 1.808(4) . ?
P1 C111 1.818(4) . ?
S1 O11 1.437(3) . ?
S1 O12 1.442(3) . ?
S1 C123 1.758(4) . ?
C101 C102 1.418(6) . ?
C101 C105 1.420(6) . ?
C102 C103 1.421(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.415(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.427(7) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C110 1.436(6) . ?
C106 C107 1.438(5) . ?
C107 C108 1.422(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.427(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.411(6) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C112 1.381(6) . ?
C111 C116 1.384(6) . ?
C112 C113 1.389(6) . ?
C112 H112 0.9500 . ?
C113 C115 1.366(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.372(7) . ?
C114 C116 1.394(6) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C122 1.393(6) . ?
C117 C118 1.396(6) . ?
C118 C119 1.398(7) . ?
C118 H118 0.9500 . ?
C119 C120 1.391(8) . ?
C119 H119 0.9500 . ?
C120 C121 1.372(8) . ?
C120 H120 0.9500 . ?
C121 C122 1.389(7) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
Fe2 C205 2.040(4) . ?
Fe2 C201 2.048(4) . ?
Fe2 C208 2.049(4) . ?
Fe2 C204 2.049(5) . ?
Fe2 C207 2.049(4) . ?
Fe2 C206 2.050(4) . ?
Fe2 C210 2.050(4) . ?
Fe2 C209 2.051(4) . ?
Fe2 C203 2.056(4) . ?
Fe2 C202 2.068(4) . ?
N2 C201 1.423(6) . ?
N2 S2 1.643(3) . ?
N2 H2N 0.9555 . ?
B2 P2 1.917(5) . ?
B2 H4B 1.1725 . ?
B2 H5B 1.1140 . ?
B2 H6B 1.0094 . ?
P2 C206 1.788(4) . ?
P2 C217 1.813(4) . ?
P2 C211 1.821(4) . ?
S2 O21 1.430(4) . ?
S2 O22 1.445(4) . ?
S2 C223 1.756(4) . ?
C201 C202 1.421(6) . ?
C201 C205 1.427(6) . ?
C202 C203 1.421(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.426(7) . ?
C203 H203 0.9500 . ?
C204 C205 1.428(7) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.436(6) . ?
C206 C210 1.445(6) . ?
C207 C208 1.420(6) . ?
C207 H207 0.9500 . ?
C208 C209 1.423(6) . ?
C208 H208 0.9500 . ?
C209 C210 1.421(6) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C211 C216 1.392(6) . ?
C211 C212 1.394(6) . ?
C212 C213 1.390(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.380(7) . ?
C213 H213 0.9500 . ?
C214 C215 1.388(7) . ?
C214 H214 0.9500 . ?
C215 C216 1.384(6) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 C222 1.384(6) . ?
C217 C218 1.393(6) . ?
C218 C219 1.382(7) . ?
C218 H218 0.9500 . ?
C219 C220 1.391(7) . ?
C219 H219 0.9500 . ?
C220 C221 1.379(7) . ?
C220 H220 0.9500 . ?
C221 C222 1.402(6) . ?
C221 H221 0.9500 . ?
C222 H222 0.9500 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
Fe3 C308 2.046(4) . ?
Fe3 C304 2.047(5) . ?
Fe3 C305 2.047(4) . ?
Fe3 C306 2.049(4) . ?
Fe3 C307 2.050(4) . ?
Fe3 C301 2.050(4) . ?
Fe3 C303 2.055(4) . ?
Fe3 C310 2.055(4) . ?
Fe3 C309 2.059(5) . ?
Fe3 C302 2.074(4) . ?
N3 C301 1.427(5) . ?
N3 S3 1.646(3) . ?
N3 H3N 0.9136 . ?
B3 P3 1.923(5) . ?
B3 H7B 1.0987 . ?
B3 H8B 1.1122 . ?
B3 H9B 1.0083 . ?
P3 C306 1.787(4) . ?
P3 C311 1.813(4) . ?
P3 C317 1.815(5) . ?
S3 O31 1.434(3) . ?
S3 O32 1.440(3) . ?
S3 C323 1.761(4) . ?
C301 C302 1.418(6) . ?
C301 C305 1.425(6) . ?
C302 C303 1.433(6) . ?
C302 H302 0.9500 . ?
C303 C304 1.412(7) . ?
C303 H303 0.9500 . ?
C304 C305 1.433(7) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 C310 1.436(6) . ?
C306 C307 1.438(6) . ?
C307 C308 1.414(6) . ?
C307 H307 0.9500 . ?
C308 C309 1.423(6) . ?
C308 H308 0.9500 . ?
C309 C310 1.413(6) . ?
C309 H309 0.9500 . ?
C310 H310 0.9500 . ?
C311 C316 1.390(6) . ?
C311 C312 1.396(6) . ?
C312 C313 1.389(6) . ?
C312 H312 0.9500 . ?
C313 C314 1.392(7) . ?
C313 H313 0.9500 . ?
C314 C315 1.378(7) . ?
C314 H314 0.9500 . ?
C315 C316 1.388(6) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C317 C322 1.389(6) . ?
C317 C318 1.397(6) . ?
C318 C319 1.379(7) . ?
C318 H318 0.9500 . ?
C319 C320 1.392(7) . ?
C319 H319 0.9500 . ?
C320 C321 1.386(7) . ?
C320 H320 0.9500 . ?
C321 C322 1.388(6) . ?
C321 H321 0.9500 . ?
C322 H322 0.9500 . ?
C323 H32A 0.9800 . ?
C323 H32B 0.9800 . ?
C323 H32C 0.9800 . ?
Fe4 C405 2.043(4) . ?
Fe4 C404 2.044(5) . ?
Fe4 C410 2.048(4) . ?
Fe4 C407 2.049(4) . ?
Fe4 C401 2.049(4) . ?
Fe4 C406 2.050(4) . ?
Fe4 C403 2.058(4) . ?
Fe4 C409 2.059(4) . ?
Fe4 C408 2.060(4) . ?
Fe4 C402 2.070(4) . ?
N4 C401 1.435(5) . ?
N4 S4 1.647(3) . ?
N4 H4N 0.9323 . ?
B4 P4 1.928(5) . ?
B4 H10B 1.1316 . ?
B4 H11B 1.1644 . ?
B4 H12B 1.0340 . ?
P4 C406 1.788(4) . ?
P4 C411 1.813(4) . ?
P4 C417 1.813(5) . ?
S4 O41 1.431(3) . ?
S4 O42 1.434(3) . ?
S4 C423 1.755(4) . ?
C401 C405 1.420(6) . ?
C401 C402 1.426(6) . ?
C402 C403 1.421(6) . ?
C402 H402 0.9500 . ?
C403 C404 1.416(7) . ?
C403 H403 0.9500 . ?
C404 C405 1.428(7) . ?
C404 H404 0.9500 . ?
C405 H405 0.9500 . ?
C406 C410 1.435(6) . ?
C406 C407 1.446(6) . ?
C407 C408 1.422(6) . ?
C407 H407 0.9500 . ?
C408 C409 1.432(6) . ?
C408 H408 0.9500 . ?
C409 C410 1.421(6) . ?
C409 H409 0.9500 . ?
C410 H410 0.9500 . ?
C411 C416 1.392(6) . ?
C411 C412 1.400(6) . ?
C412 C413 1.385(6) . ?
C412 H412 0.9500 . ?
C413 C414 1.384(7) . ?
C413 H413 0.9500 . ?
C414 C415 1.381(7) . ?
C414 H414 0.9500 . ?
C415 C416 1.387(6) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C417 C418 1.394(6) . ?
C417 C422 1.408(6) . ?
C418 C419 1.386(6) . ?
C418 H418 0.9500 . ?
C419 C420 1.388(7) . ?
C419 H419 0.9500 . ?
C420 C421 1.390(7) . ?
C420 H420 0.9500 . ?
C421 C422 1.383(7) . ?
C421 H421 0.9500 . ?
C422 H422 0.9500 . ?
C423 H42A 0.9800 . ?
C423 H42B 0.9800 . ?
C423 H42C 0.9800 . ?
