# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2083464'
loop_
_audit_author_name
_audit_author_address
XUSUNLIN
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 F5 Fe2 N2 P S2, F6 P, C7 H10 N'
_chemical_formula_sum            'C33 H50 F11 Fe2 N3 P2 S2'
_chemical_formula_weight         935.52
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   20.6464(13)
_cell_length_b                   12.2863(8)
_cell_length_c                   18.6507(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4731.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    233.0
_cell_measurement_theta_max      29.446
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8095.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23032
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.405
_diffrn_reflns_theta_max         24.405
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      233.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3510
_reflns_number_total             4021
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.402
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4021
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.036
_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)+(0.0740P)²+8.0726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C29(H29), C30(H30)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C7(H7A,H7B,H7C),
 C17(H17A,H17B,H17C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe2 Fe 0.74455(3) -0.250000 0.54725(3) 0.0338(2) Uani 1 2 d S T P . .
Fe1 Fe 0.64629(3) -0.250000 0.44812(3) 0.0338(2) Uani 1 2 d S T P . .
S1 S 0.69216(4) -0.39212(7) 0.50262(4) 0.0371(2) Uani 1 1 d . . . . .
P1 P 0.45607(6) -0.250000 0.60526(7) 0.0429(3) Uani 1 2 d S T P . .
F3 F 0.48808(12) -0.1588(2) 0.65486(12) 0.0664(6) Uani 1 1 d . . . . .
F1 F 0.42796(12) -0.1577(2) 0.55396(13) 0.0699(7) Uani 1 1 d . . . . .
F2 F 0.39240(17) -0.250000 0.6511(2) 0.0783(11) Uani 1 2 d S T P . .
N1 N 0.57618(18) -0.250000 0.5148(2) 0.0357(8) Uani 1 2 d S T P . .
N2 N 0.6600(2) -0.250000 0.6811(2) 0.0510(10) Uani 1 2 d S T P . .
C2 C 0.64293(19) -0.1569(3) 0.34991(18) 0.0518(9) Uani 1 1 d . . . . .
C8 C 0.5234(2) -0.1204(4) 0.3833(2) 0.0658(11) Uani 1 1 d . . . . .
H8A H 0.502516 -0.104738 0.337901 0.099 Uiso 1 1 calc R U . . .
H8B H 0.537319 -0.052870 0.405439 0.099 Uiso 1 1 calc R U . . .
H8C H 0.493050 -0.157210 0.414767 0.099 Uiso 1 1 calc R U . . .
C25 C 0.5313(2) -0.250000 0.5500(2) 0.0388(10) Uani 1 2 d S T P . .
C16 C 0.8470(2) -0.3823(4) 0.4406(3) 0.0741(13) Uani 1 1 d . . . . .
H16A H 0.851506 -0.340188 0.396939 0.111 Uiso 1 1 calc R U . . .
H16B H 0.811143 -0.432693 0.435710 0.111 Uiso 1 1 calc R U . . .
H16C H 0.886639 -0.422725 0.449323 0.111 Uiso 1 1 calc R U . . .
C26 C 0.6918(2) -0.250000 0.6303(3) 0.0396(10) Uani 1 2 d S T P . .
C11 C 0.83445(16) -0.3072(3) 0.5024(2) 0.0487(8) Uani 1 1 d . . . . .
C3 C 0.58117(18) -0.1922(3) 0.37078(18) 0.0472(8) Uani 1 1 d . . . . .
C1 C 0.6822(3) -0.250000 0.3380(3) 0.0551(14) Uani 1 2 d S T P . .
C22 C 0.6659(2) -0.5518(4) 0.6034(3) 0.0829(16) Uani 1 1 d . . . . .
H22A H 0.688100 -0.600391 0.570584 0.124 Uiso 1 1 calc R U . . .
H22B H 0.633026 -0.591905 0.629446 0.124 Uiso 1 1 calc R U . . .
H22C H 0.696865 -0.521316 0.636957 0.124 Uiso 1 1 calc R U . . .
C21 C 0.63464(17) -0.4617(3) 0.5619(2) 0.0457(8) Uani 1 1 d . . . . .
H21A H 0.616104 -0.408846 0.595439 0.055 Uiso 1 1 calc R U . . .
H21B H 0.599170 -0.491675 0.533075 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6618(3) -0.0411(4) 0.3353(2) 0.0794(14) Uani 1 1 d . . . . .
H7A H 0.635578 0.007148 0.364463 0.119 Uiso 1 1 calc R U . . .
H7B H 0.654847 -0.024833 0.285001 0.119 Uiso 1 1 calc R U . . .
H7C H 0.707165 -0.030888 0.346993 0.119 Uiso 1 1 calc R U . . .
C12 C 0.82827(17) -0.3424(4) 0.5750(2) 0.0583(10) Uani 1 1 d . . . . .
C13 C 0.8256(3) -0.250000 0.6193(3) 0.0646(17) Uani 1 2 d S T P . .
C17 C 0.8327(2) -0.4579(5) 0.6002(4) 0.102(2) Uani 1 1 d . . . . .
H17A H 0.808393 -0.466153 0.644340 0.153 Uiso 1 1 calc R U . . .
H17B H 0.877716 -0.476598 0.608610 0.153 Uiso 1 1 calc R U . . .
H17C H 0.814880 -0.505905 0.563868 0.153 Uiso 1 1 calc R U . . .
C6 C 0.7472(4) -0.250000 0.3016(4) 0.091(3) Uani 1 2 d S T P . .
C18 C 0.8272(4) -0.250000 0.6990(4) 0.101(3) Uani 1 2 d S TU P . .
P2 P 0.54221(9) -0.250000 0.14856(10) 0.0796(6) Uani 1 2 d S T P . .
F5 F 0.5231(2) -0.1539(3) 0.0922(2) 0.1310(14) Uani 1 1 d . . . . .
F7 F 0.5621(3) -0.1547(5) 0.2032(2) 0.165(2) Uani 1 1 d . . . . .
F4 F 0.6136(3) -0.250000 0.1214(6) 0.202(4) Uani 1 2 d S T P . .
F6 F 0.4676(4) -0.250000 0.1815(7) 0.203(4) Uani 1 2 d S T P . .
N3 N 0.5684(2) -0.250000 0.7914(2) 0.0475(10) Uani 1 2 d S T P . .
H3 H 0.592701 -0.249999 0.753231 0.057 Uiso 1 2 calc R U P . .
C28 C 0.5753(3) -0.4462(4) 0.7821(3) 0.0829(15) Uani 1 1 d . . . . .
H28A H 0.569452 -0.438684 0.730730 0.124 Uiso 1 1 calc R U . . .
H28B H 0.551246 -0.508937 0.799032 0.124 Uiso 1 1 calc R U . . .
H28C H 0.620913 -0.455803 0.792702 0.124 Uiso 1 1 calc R U . . .
C27 C 0.55111(19) -0.3466(4) 0.8186(2) 0.0602(11) Uani 1 1 d . . . . .
C29 C 0.5122(2) -0.3457(6) 0.8786(3) 0.094(2) Uani 1 1 d . . . . .
H29 H 0.498201 -0.411552 0.898933 0.112 Uiso 1 1 calc R U . . .
C30 C 0.4943(4) -0.250000 0.9081(5) 0.102(3) Uani 1 2 d S TU P . .
H30 H 0.468937 -0.250000 0.949888 0.122 Uiso 1 2 calc R U P . .
H18A H 0.804(3) -0.185(4) 0.712(3) 0.093(18) Uiso 1 1 d . . . . .
H18B H 0.871(6) -0.250000 0.725(6) 0.15(4) Uiso 1 2 d S . P . .
H6A H 0.772(3) -0.180(4) 0.315(3) 0.089(16) Uiso 1 1 d . . . . .
H6B H 0.745(5) -0.250000 0.254(7) 0.14(4) Uiso 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe2 Fe1 2.7449(9) . ?
Fe2 S1 2.2163(9) 8 ?
Fe2 S1 2.2163(9) . ?
Fe2 C26 1.894(5) . ?
Fe2 C11 2.154(3) . ?
Fe2 C11 2.154(3) 8 ?
Fe2 C12 2.132(4) 8 ?
Fe2 C12 2.132(4) . ?
Fe2 C13 2.147(6) . ?
Fe1 S1 2.2314(9) . ?
Fe1 S1 2.2314(9) 8 ?
Fe1 N1 1.909(4) . ?
Fe1 C2 2.161(3) 8 ?
Fe1 C2 2.161(3) . ?
Fe1 C3 2.096(3) 8 ?
Fe1 C3 2.096(3) . ?
Fe1 C1 2.183(5) . ?
S1 C21 1.834(3) . ?
P1 F3 1.597(2) . ?
P1 F3 1.597(2) 8 ?
P1 F1 1.593(2) . ?
P1 F1 1.593(2) 8 ?
P1 F2 1.569(3) . ?
P1 C25 1.863(5) . ?
N1 C25 1.136(6) . ?
N2 C26 1.153(6) . ?
C2 C3 1.402(5) . ?
C2 C1 1.420(5) . ?
C2 C7 1.499(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C8 C3 1.502(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 C11 1.498(6) . ?
C11 C11 1.405(8) 8 ?
C11 C12 1.427(6) . ?
C3 C3 1.420(8) 8 ?
C1 C6 1.504(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 C21 1.496(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C12 C13 1.406(6) . ?
C12 C17 1.498(7) . ?
C13 C18 1.487(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C6 H6A 1.03(5) . ?
C6 H6B 0.89(12) . ?
C18 H18A 0.96(5) 8 ?
C18 H18A 0.96(5) . ?
C18 H18B 1.02(12) . ?
P2 F5 1.629(4) 8 ?
P2 F5 1.629(4) . ?
P2 F7 1.605(5) 8 ?
P2 F7 1.605(5) . ?
P2 F4 1.559(7) . ?
P2 F6 1.659(8) . ?
N3 H3 0.8700 . ?
N3 C27 1.340(5) . ?
N3 C27 1.340(5) 8 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C28 C27 1.486(7) . ?
C27 C29 1.376(7) . ?
C29 H29 0.9400 . ?
C29 C30 1.349(8) . ?
C30 H30 0.9400 . ?

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
S1 Fe2 Fe1 52.14(2) . . ?
S1 Fe2 Fe1 52.14(2) 8 . ?
S1 Fe2 S1 103.97(5) 8 . ?
C26 Fe2 Fe1 97.21(14) . . ?
C26 Fe2 S1 91.50(9) . 8 ?
C26 Fe2 S1 91.50(9) . . ?
C26 Fe2 C11 144.47(16) . . ?
C26 Fe2 C11 144.47(16) . 8 ?
C26 Fe2 C12 105.57(17) . 8 ?
C26 Fe2 C12 105.57(17) . . ?
C26 Fe2 C13 86.4(2) . . ?
C11 Fe2 Fe1 112.03(10) . . ?
C11 Fe2 Fe1 112.03(10) 8 . ?
C11 Fe2 S1 122.12(11) . 8 ?
C11 Fe2 S1 91.01(10) . . ?
C11 Fe2 S1 122.12(11) 8 . ?
C11 Fe2 S1 91.01(10) 8 8 ?
C11 Fe2 C11 38.1(2) . 8 ?
C12 Fe2 Fe1 139.70(13) 8 . ?
C12 Fe2 Fe1 139.70(13) . . ?
C12 Fe2 S1 155.02(11) . 8 ?
C12 Fe2 S1 155.03(11) 8 . ?
C12 Fe2 S1 93.85(13) 8 8 ?
C12 Fe2 S1 93.85(13) . . ?
C12 Fe2 C11 38.90(15) . . ?
C12 Fe2 C11 38.90(15) 8 8 ?
C12 Fe2 C11 64.49(15) 8 . ?
C12 Fe2 C11 64.49(15) . 8 ?
C12 Fe2 C12 64.4(2) . 8 ?
C12 Fe2 C13 38.36(15) 8 . ?
C12 Fe2 C13 38.36(15) . . ?
C13 Fe2 Fe1 176.41(16) . . ?
C13 Fe2 S1 128.01(2) . . ?
C13 Fe2 S1 128.01(2) . 8 ?
C13 Fe2 C11 64.62(18) . 8 ?
C13 Fe2 C11 64.62(18) . . ?
S1 Fe1 Fe2 51.64(2) . . ?
S1 Fe1 Fe2 51.64(2) 8 . ?
S1 Fe1 S1 102.98(5) . 8 ?
N1 Fe1 Fe2 96.97(11) . . ?
N1 Fe1 S1 91.43(7) . 8 ?
N1 Fe1 S1 91.42(7) . . ?
N1 Fe1 C2 121.89(14) . 8 ?
N1 Fe1 C2 121.89(14) . . ?
N1 Fe1 C3 87.84(15) . 8 ?
N1 Fe1 C3 87.84(15) . . ?
N1 Fe1 C1 150.55(19) . . ?
C2 Fe1 Fe2 126.49(10) . . ?
C2 Fe1 Fe2 126.49(10) 8 . ?
C2 Fe1 S1 89.16(10) 8 . ?
C2 Fe1 S1 144.51(11) . . ?
C2 Fe1 S1 144.50(11) 8 8 ?
C2 Fe1 S1 89.16(10) . 8 ?
C2 Fe1 C2 64.0(2) . 8 ?
C2 Fe1 C1 38.16(13) . . ?
C2 Fe1 C1 38.16(13) 8 . ?
C3 Fe1 Fe2 159.67(11) 8 . ?
C3 Fe1 Fe2 159.67(11) . . ?
C3 Fe1 S1 148.32(11) . . ?
C3 Fe1 S1 108.70(11) 8 . ?
C3 Fe1 S1 148.32(11) 8 8 ?
C3 Fe1 S1 108.70(11) . 8 ?
C3 Fe1 C2 38.43(14) 8 8 ?
C3 Fe1 C2 64.88(14) 8 . ?
C3 Fe1 C2 38.43(14) . . ?
C3 Fe1 C2 64.88(14) . 8 ?
C3 Fe1 C3 39.6(2) . 8 ?
C3 Fe1 C1 64.58(17) 8 . ?
C3 Fe1 C1 64.58(17) . . ?
C1 Fe1 Fe2 112.47(15) . . ?
C1 Fe1 S1 106.51(9) . 8 ?
C1 Fe1 S1 106.51(9) . . ?
Fe2 S1 Fe1 76.22(3) . . ?
C21 S1 Fe2 117.20(12) . . ?
C21 S1 Fe1 111.39(12) . . ?
F3 P1 F3 89.2(2) . 8 ?
F3 P1 C25 88.59(14) 8 . ?
F3 P1 C25 88.59(14) . . ?
F1 P1 F3 176.85(15) 8 . ?
F1 P1 F3 89.93(14) 8 8 ?
F1 P1 F3 89.93(14) . . ?
F1 P1 F3 176.85(15) . 8 ?
F1 P1 F1 90.8(2) 8 . ?
F1 P1 C25 88.37(14) . . ?
F1 P1 C25 88.37(14) 8 . ?
F2 P1 F3 91.77(14) . 8 ?
F2 P1 F3 91.77(14) . . ?
F2 P1 F1 91.28(14) . . ?
F2 P1 F1 91.28(14) . 8 ?
F2 P1 C25 179.5(2) . . ?
C25 N1 Fe1 174.6(4) . . ?
C3 C2 Fe1 68.27(19) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 C7 125.5(4) . . ?
C1 C2 Fe1 71.8(2) . . ?
C1 C2 C7 126.0(4) . . ?
C7 C2 Fe1 130.4(3) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
N1 C25 P1 178.3(4) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
N2 C26 Fe2 179.6(4) . . ?
C16 C11 Fe2 130.5(3) . . ?
C11 C11 Fe2 70.96(10) 8 . ?
C11 C11 C16 128.0(3) 8 . ?
C11 C11 C12 107.7(2) 8 . ?
C12 C11 Fe2 69.7(2) . . ?
C12 C11 C16 123.9(4) . . ?
C2 C3 Fe1 73.3(2) . . ?
C2 C3 C8 125.7(4) . . ?
C2 C3 C3 108.0(2) . 8 ?
C8 C3 Fe1 127.0(3) . . ?
C3 C3 Fe1 70.19(10) 8 . ?
C3 C3 C8 126.0(2) 8 . ?
C2 C1 Fe1 70.1(2) 8 . ?
C2 C1 Fe1 70.1(2) . . ?
C2 C1 C2 107.4(5) 8 . ?
C2 C1 C6 125.5(2) 8 . ?
C2 C1 C6 125.5(2) . . ?
C6 C1 Fe1 136.7(5) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
S1 C21 H21A 109.2 . . ?
S1 C21 H21B 109.2 . . ?
C22 C21 S1 112.2(3) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C12 Fe2 71.4(2) . . ?
C11 C12 C17 125.4(5) . . ?
C13 C12 Fe2 71.4(3) . . ?
C13 C12 C11 108.5(4) . . ?
C13 C12 C17 125.7(5) . . ?
C17 C12 Fe2 129.1(3) . . ?
C12 C13 Fe2 70.2(3) . . ?
C12 C13 Fe2 70.2(3) 8 . ?
C12 C13 C12 107.7(5) . 8 ?
C12 C13 C18 126.0(3) . . ?
C12 C13 C18 126.0(3) 8 . ?
C18 C13 Fe2 130.0(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C6 H6A 110(3) . . ?
C1 C6 H6B 114(7) . . ?
H6A C6 H6B 106(5) . . ?
C13 C18 H18A 104(4) . 8 ?
C13 C18 H18A 104(4) . . ?
C13 C18 H18B 119(6) . . ?
H18A C18 H18A 111(7) . 8 ?
H18A C18 H18B 109(5) . . ?
H18B C18 H18A 109(5) . 8 ?
F5 P2 F5 92.9(3) 8 . ?
F5 P2 F6 90.8(4) . . ?
F5 P2 F6 90.8(4) 8 . ?
F7 P2 F5 179.0(3) . 8 ?
F7 P2 F5 179.0(3) 8 . ?
F7 P2 F5 86.7(3) 8 8 ?
F7 P2 F5 86.7(3) . . ?
F7 P2 F7 93.7(4) 8 . ?
F7 P2 F6 90.2(4) 8 . ?
F7 P2 F6 90.2(4) . . ?
F4 P2 F5 91.1(3) . 8 ?
F4 P2 F5 91.1(3) . . ?
F4 P2 F7 88.0(3) . 8 ?
F4 P2 F7 88.0(3) . . ?
F4 P2 F6 177.2(6) . . ?
C27 N3 H3 117.6 . . ?
C27 N3 H3 117.6 8 . ?
C27 N3 C27 124.7(5) . 8 ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
N3 C27 C28 117.7(4) . . ?
N3 C27 C29 117.1(5) . . ?
C29 C27 C28 125.1(5) . . ?
C27 C29 H29 120.1 . . ?
C30 C29 C27 119.9(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C29 121.2(8) . 8 ?
C29 C30 H30 119.4 . . ?
C29 C30 H30 119.4 8 . ?

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
Fe2 S1 C21 C22 -90.4(3) . . . . ?
Fe2 C11 C12 C13 -62.1(3) . . . . ?
Fe2 C11 C12 C17 125.2(4) . . . . ?
Fe2 C12 C13 C12 -60.5(4) . . . 8 ?
Fe2 C12 C13 C18 125.6(6) . . . . ?
Fe1 S1 C21 C22 -175.4(3) . . . . ?
Fe1 C2 C3 C8 123.9(4) . . . . ?
Fe1 C2 C3 C3 -61.98(10) . . . 8 ?
Fe1 C2 C1 C2 60.4(3) . . . 8 ?
Fe1 C2 C1 C6 -133.8(6) . . . . ?
C16 C11 C12 Fe2 -125.8(4) . . . . ?
C16 C11 C12 C13 172.0(4) . . . . ?
C16 C11 C12 C17 -0.6(6) . . . . ?
C11 C11 C12 Fe2 61.14(11) 8 . . . ?
C11 C11 C12 C13 -1.0(4) 8 . . . ?
C11 C11 C12 C17 -173.6(3) 8 . . . ?
C11 C12 C13 Fe2 62.1(3) . . . . ?
C11 C12 C13 C12 1.6(6) . . . 8 ?
C11 C12 C13 C18 -172.2(6) . . . . ?
C3 C2 C1 Fe1 -58.7(2) . . . . ?
C3 C2 C1 C2 1.7(5) . . . 8 ?
C3 C2 C1 C6 167.5(5) . . . . ?
C1 C2 C3 Fe1 60.9(3) . . . . ?
C1 C2 C3 C8 -175.2(4) . . . . ?
C1 C2 C3 C3 -1.1(3) . . . 8 ?
C7 C2 C3 Fe1 -124.9(4) . . . . ?
C7 C2 C3 C8 -1.1(6) . . . . ?
C7 C2 C3 C3 173.1(3) . . . 8 ?
C7 C2 C1 Fe1 127.2(4) . . . . ?
C7 C2 C1 C2 -172.4(3) . . . 8 ?
C7 C2 C1 C6 -6.7(8) . . . . ?
C17 C12 C13 Fe2 -125.2(4) . . . . ?
C17 C12 C13 C12 174.2(3) . . . 8 ?
C17 C12 C13 C18 0.4(9) . . . . ?
N3 C27 C29 C30 -1.3(8) . . . . ?
C28 C27 C29 C30 178.6(6) . . . . ?
C27 N3 C27 C28 -179.3(3) 8 . . . ?
C27 N3 C27 C29 0.6(7) 8 . . . ?
C27 C29 C30 C29 2.0(12) . . . 8 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.484 0.500 474.5 58.6 ?
2 0.075 0.069 0.269 7.0 0.0 ?
3 0.075 0.431 0.269 7.0 0.0 ?
4 0.500 -0.025 1.000 474.5 58.6 ?
5 0.425 0.569 0.769 7.0 0.0 ?
6 0.425 0.931 0.769 7.0 0.0 ?
7 0.575 0.069 0.231 7.0 0.0 ?
8 0.575 0.431 0.231 7.0 0.0 ?
9 0.925 0.569 0.731 7.0 0.0 ?
10 0.925 0.931 0.731 7.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2083463'
loop_
_audit_author_name
_audit_author_address
xusunlin
;Dalian university of technology
China
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.11 svn.re2ff6fc5 for OlexSys, GUI svn.r6348)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 F10 Fe2 N2 P2 S2'
_chemical_formula_sum            'C26 H40 F10 Fe2 N2 P2 S2'
_chemical_formula_weight         808.36
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   10.479(3)
_cell_length_b                   19.104(5)
_cell_length_c                   17.747(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.836(6)
_cell_angle_gamma                90
_cell_volume                     3417.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4787
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      29.998
_cell_measurement_theta_min      2.284
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8720.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8048
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.956
_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_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2502
_reflns_number_total             3108
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_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     224
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.032
_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)+(0.0546P)²+8.1149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Fe1-C26 \\sim Fe1-N1
 with sigma of 0.02
 P1-N2 \\sim P1-C25
 with sigma of 0.02
 P1-C26 \\sim P1-N1
 with sigma of 0.04
 C26-N2 \\sim N1-C25
 with sigma of 0.02
 Fe1-N2 \\sim Fe1-C25
 with sigma of 0.04
3. Rigid bond restraints
 N2, P1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C25 \\sim N2 \\sim N1 \\sim C26: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C25)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(N1)=Sof(C25)=1-FVAR(1)
 Sof(C26)=Sof(N2)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46232(4) 0.37363(2) 0.31867(3) 0.03439(17) Uani 1 1 d D . . . .
S1 S 0.33424(8) 0.36785(4) 0.19632(5) 0.0398(2) Uani 1 1 d . . . . .
P1 P 0.45985(14) 0.12828(6) 0.38970(9) 0.0718(4) Uani 1 1 d D U . . .
C26 C 0.467(4) 0.2746(7) 0.332(2) 0.039(3) Uani 0.52(3) 1 d D U P A 1
F5 F 0.6038(3) 0.11966(16) 0.3804(3) 0.1104(12) Uani 1 1 d . . . . .
N2 N 0.4670(17) 0.2174(5) 0.3492(11) 0.041(2) Uani 0.52(3) 1 d D U P A 1
F3 F 0.4031(4) 0.10194(18) 0.3048(2) 0.1196(12) Uani 1 1 d . . . . .
F2 F 0.3119(4) 0.14153(19) 0.3944(3) 0.1403(17) Uani 1 1 d . . . . .
C2 C 0.5297(4) 0.4566(2) 0.4025(2) 0.0548(10) Uani 1 1 d . . . . .
F1 F 0.5155(5) 0.1597(2) 0.4745(2) 0.1499(18) Uani 1 1 d . . . . .
C1 C 0.4102(4) 0.4790(2) 0.3480(2) 0.0543(9) Uani 1 1 d . . . . .
F4 F 0.4606(4) 0.05147(17) 0.4228(3) 0.1431(16) Uani 1 1 d . . . . .
C21 C 0.2553(4) 0.2822(2) 0.1679(2) 0.0560(10) Uani 1 1 d . . . . .
H21A H 0.241100 0.275206 0.112111 0.067 Uiso 1 1 calc R U . . .
H21B H 0.313677 0.245334 0.195170 0.067 Uiso 1 1 calc R U . . .
C3 C 0.4994(4) 0.3937(2) 0.4380(2) 0.0577(10) Uani 1 1 d . . . . .
C5 C 0.3093(4) 0.4328(2) 0.3523(3) 0.0587(11) Uani 1 1 d . . . . .
C4 C 0.3606(4) 0.3810(2) 0.4066(3) 0.0595(11) Uani 1 1 d . . . . .
C6 C 0.3875(6) 0.5469(2) 0.3042(3) 0.0892(16) Uani 1 1 d . . . . .
H6A H 0.469475 0.572259 0.314285 0.134 Uiso 1 1 calc R U . . .
H6B H 0.323534 0.574144 0.321202 0.134 Uiso 1 1 calc R U . . .
H6C H 0.354837 0.537752 0.249096 0.134 Uiso 1 1 calc R U . . .
C22 C 0.1249(5) 0.2777(3) 0.1876(4) 0.100(2) Uani 1 1 d . . . . .
H22A H 0.069726 0.316354 0.164016 0.150 Uiso 1 1 calc R U . . .
H22B H 0.139965 0.279436 0.243390 0.150 Uiso 1 1 calc R U . . .
H22C H 0.081588 0.234552 0.167886 0.150 Uiso 1 1 calc R U . . .
C7 C 0.6594(5) 0.4941(3) 0.4254(3) 0.0870(16) Uani 1 1 d . . . . .
H7A H 0.730316 0.460701 0.433565 0.131 Uiso 1 1 calc R U . . .
H7B H 0.666752 0.519778 0.472872 0.131 Uiso 1 1 calc R U . . .
H7C H 0.664580 0.525888 0.384442 0.131 Uiso 1 1 calc R U . . .
C9 C 0.2818(6) 0.3256(3) 0.4338(4) 0.0971(19) Uani 1 1 d . . . . .
H9A H 0.219783 0.304925 0.389348 0.146 Uiso 1 1 calc R U . . .
H9B H 0.234518 0.346278 0.467560 0.146 Uiso 1 1 calc R U . . .
H9C H 0.340750 0.290166 0.462025 0.146 Uiso 1 1 calc R U . . .
C10 C 0.1636(4) 0.4434(3) 0.3097(4) 0.0976(19) Uani 1 1 d . . . . .
H10A H 0.156188 0.464696 0.259648 0.146 Uiso 1 1 calc R U . . .
H10B H 0.123445 0.473269 0.340231 0.146 Uiso 1 1 calc R U . . .
H10C H 0.119181 0.398945 0.302179 0.146 Uiso 1 1 calc R U . . .
C8 C 0.5920(6) 0.3523(3) 0.5021(3) 0.0974(19) Uani 1 1 d . . . . .
H8A H 0.573248 0.303296 0.493815 0.146 Uiso 1 1 calc R U . . .
H8B H 0.580016 0.365964 0.551804 0.146 Uiso 1 1 calc R U . . .
H8C H 0.681989 0.361276 0.501736 0.146 Uiso 1 1 calc R U . . .
N1 N 0.451(3) 0.2758(6) 0.335(2) 0.040(3) Uani 0.48(3) 1 d D U P A 2
C25 C 0.444(2) 0.2205(7) 0.3556(16) 0.043(3) Uani 0.48(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Fe1 2.7596(11) 2_655 ?
Fe1 S1 2.2221(11) . ?
Fe1 S1 2.2219(11) 2_655 ?
Fe1 C26 1.906(10) . ?
Fe1 C2 2.157(3) . ?
Fe1 C1 2.185(4) . ?
Fe1 C3 2.081(4) . ?
Fe1 C5 2.174(4) . ?
Fe1 C4 2.121(4) . ?
Fe1 N1 1.899(9) . ?
S1 C21 1.841(4) . ?
P1 F5 1.570(3) . ?
P1 N2 1.857(8) . ?
P1 F3 1.545(4) . ?
P1 F2 1.595(4) . ?
P1 F1 1.576(4) . ?
P1 F4 1.580(3) . ?
P1 C25 1.856(10) . ?
C26 N2 1.133(9) . ?
C2 C1 1.423(6) . ?
C2 C3 1.433(6) . ?
C2 C7 1.491(6) . ?
C1 C5 1.396(6) . ?
C1 C6 1.497(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.502(5) . ?
C3 C4 1.429(6) . ?
C3 C8 1.503(6) . ?
C5 C4 1.382(6) . ?
C5 C10 1.521(6) . ?
C4 C9 1.502(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N1 C25 1.129(10) . ?

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
S1 Fe1 Fe1 51.61(3) . 2_655 ?
S1 Fe1 Fe1 51.62(3) 2_655 2_655 ?
S1 Fe1 S1 102.94(3) 2_655 . ?
C26 Fe1 Fe1 96.2(12) . 2_655 ?
C26 Fe1 S1 88.4(11) . 2_655 ?
C26 Fe1 S1 93.6(12) . . ?
C26 Fe1 C2 130.5(12) . . ?
C26 Fe1 C1 152.1(12) . . ?
C26 Fe1 C3 93.5(12) . . ?
C26 Fe1 C5 118.5(11) . . ?
C26 Fe1 C4 88.5(12) . . ?
C2 Fe1 Fe1 119.38(10) . 2_655 ?
C2 Fe1 S1 135.00(12) . . ?
C2 Fe1 S1 88.58(10) . 2_655 ?
C2 Fe1 C1 38.24(15) . . ?
C2 Fe1 C5 63.62(15) . . ?
C1 Fe1 Fe1 111.13(10) . 2_655 ?
C1 Fe1 S1 112.61(12) . 2_655 ?
C1 Fe1 S1 98.91(11) . . ?
C3 Fe1 Fe1 151.60(13) . 2_655 ?
C3 Fe1 S1 102.25(13) . 2_655 ?
C3 Fe1 S1 153.97(12) . . ?
C3 Fe1 C2 39.47(16) . . ?
C3 Fe1 C1 65.03(15) . . ?
C3 Fe1 C5 64.66(16) . . ?
C3 Fe1 C4 39.76(17) . . ?
C5 Fe1 Fe1 130.75(13) . 2_655 ?
C5 Fe1 S1 90.00(12) . . ?
C5 Fe1 S1 149.59(11) . 2_655 ?
C5 Fe1 C1 37.36(15) . . ?
C4 Fe1 Fe1 166.44(14) . 2_655 ?
C4 Fe1 S1 141.52(14) . 2_655 ?
C4 Fe1 S1 115.54(14) . . ?
C4 Fe1 C2 65.11(15) . . ?
C4 Fe1 C1 63.58(15) . . ?
C4 Fe1 C5 37.51(16) . . ?
N1 Fe1 S1 92.9(11) . . ?
N1 Fe1 S1 94.0(9) . 2_655 ?
N1 Fe1 C2 130.0(11) . . ?
N1 Fe1 C1 147.3(10) . . ?
N1 Fe1 C3 91.8(11) . . ?
N1 Fe1 C5 113.0(10) . . ?
N1 Fe1 C4 83.8(11) . . ?
Fe1 S1 Fe1 76.77(3) 2_655 . ?
C21 S1 Fe1 114.70(14) . . ?
C21 S1 Fe1 112.67(12) . 2_655 ?
F5 P1 N2 85.1(5) . . ?
F5 P1 F2 175.7(2) . . ?
F5 P1 F1 91.4(3) . . ?
F5 P1 F4 92.0(2) . . ?
F5 P1 C25 94.1(8) . . ?
F3 P1 F5 89.3(2) . . ?
F3 P1 N2 88.1(6) . . ?
F3 P1 F2 88.9(3) . . ?
F3 P1 F1 176.6(2) . . ?
F3 P1 F4 91.2(2) . . ?
F3 P1 C25 90.8(9) . . ?
F2 P1 N2 91.0(5) . . ?
F2 P1 C25 82.1(8) . . ?
F1 P1 N2 88.7(6) . . ?
F1 P1 F2 90.1(3) . . ?
F1 P1 F4 92.0(2) . . ?
F1 P1 C25 85.8(9) . . ?
F4 P1 N2 177.0(6) . . ?
F4 P1 F2 92.0(2) . . ?
F4 P1 C25 173.6(8) . . ?
N2 C26 Fe1 171(3) . . ?
C26 N2 P1 172(2) . . ?
C1 C2 Fe1 71.9(2) . . ?
C1 C2 C3 107.0(3) . . ?
C1 C2 C7 127.5(4) . . ?
C3 C2 Fe1 67.4(2) . . ?
C3 C2 C7 125.3(4) . . ?
C7 C2 Fe1 130.0(3) . . ?
C2 C1 Fe1 69.8(2) . . ?
C2 C1 C6 126.8(4) . . ?
C5 C1 Fe1 70.9(2) . . ?
C5 C1 C2 108.2(4) . . ?
C5 C1 C6 124.1(4) . . ?
C6 C1 Fe1 133.6(3) . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 S1 110.8(3) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C2 C3 Fe1 73.1(2) . . ?
C2 C3 C8 126.8(5) . . ?
C4 C3 Fe1 71.6(2) . . ?
C4 C3 C2 107.1(4) . . ?
C4 C3 C8 125.8(4) . . ?
C8 C3 Fe1 125.2(3) . . ?
C1 C5 Fe1 71.8(2) . . ?
C1 C5 C10 124.1(5) . . ?
C4 C5 Fe1 69.2(2) . . ?
C4 C5 C1 109.5(4) . . ?
C4 C5 C10 126.1(4) . . ?
C10 C5 Fe1 130.4(3) . . ?
C3 C4 Fe1 68.6(2) . . ?
C3 C4 C9 125.7(5) . . ?
C5 C4 Fe1 73.3(2) . . ?
C5 C4 C3 108.2(4) . . ?
C5 C4 C9 125.8(5) . . ?
C9 C4 Fe1 128.4(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 N1 Fe1 169(3) . . ?
N1 C25 P1 170.6(18) . . ?

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
Fe1 Fe1 N1 C25 167(11) 2_655 . . . ?
Fe1 S1 C21 C22 88.1(4) . . . . ?
Fe1 S1 C21 C22 173.5(3) 2_655 . . . ?
Fe1 C2 C1 C5 60.8(3) . . . . ?
Fe1 C2 C1 C6 -130.0(4) . . . . ?
Fe1 C2 C3 C4 -64.0(2) . . . . ?
Fe1 C2 C3 C8 121.7(4) . . . . ?
Fe1 C1 C5 C4 59.0(3) . . . . ?
Fe1 C1 C5 C10 -126.9(4) . . . . ?
Fe1 C3 C4 C5 -63.1(3) . . . . ?
Fe1 C3 C4 C9 122.7(4) . . . . ?
Fe1 C5 C4 C3 60.1(3) . . . . ?
Fe1 C5 C4 C9 -125.7(4) . . . . ?
S1 Fe1 N1 C25 -142(11) . . . . ?
S1 Fe1 N1 C25 115(11) 2_655 . . . ?
C2 Fe1 N1 C25 23(11) . . . . ?
C2 C1 C5 Fe1 -60.1(3) . . . . ?
C2 C1 C5 C4 -1.1(4) . . . . ?
C2 C1 C5 C10 172.9(4) . . . . ?
C2 C3 C4 Fe1 65.0(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C9 -172.3(4) . . . . ?
C1 Fe1 N1 C25 -30(12) . . . . ?
C1 C2 C3 Fe1 61.4(3) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C1 C2 C3 C8 -176.9(4) . . . . ?
C1 C5 C4 Fe1 -60.6(3) . . . . ?
C1 C5 C4 C3 -0.5(4) . . . . ?
C1 C5 C4 C9 173.7(4) . . . . ?
C3 Fe1 N1 C25 12(11) . . . . ?
C3 C2 C1 Fe1 -58.5(2) . . . . ?
C3 C2 C1 C5 2.3(4) . . . . ?
C3 C2 C1 C6 171.5(4) . . . . ?
C5 Fe1 N1 C25 -51(11) . . . . ?
C4 Fe1 N1 C25 -27(11) . . . . ?
C6 C1 C5 Fe1 130.3(4) . . . . ?
C6 C1 C5 C4 -170.7(4) . . . . ?
C6 C1 C5 C10 3.3(6) . . . . ?
C7 C2 C1 Fe1 127.0(4) . . . . ?
C7 C2 C1 C5 -172.2(4) . . . . ?
C7 C2 C1 C6 -3.0(6) . . . . ?
C7 C2 C3 Fe1 -123.9(4) . . . . ?
C7 C2 C3 C4 172.0(4) . . . . ?
C7 C2 C3 C8 -2.2(6) . . . . ?
C10 C5 C4 Fe1 125.5(4) . . . . ?
C10 C5 C4 C3 -174.4(4) . . . . ?
C10 C5 C4 C9 -0.2(6) . . . . ?
C8 C3 C4 Fe1 -120.6(4) . . . . ?
C8 C3 C4 C5 176.3(4) . . . . ?
C8 C3 C4 C9 2.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.167 0.250 14.1 0.0 ?
2 0.000 0.833 0.750 14.1 0.0 ?
3 0.500 0.333 0.750 14.1 0.0 ?
4 0.500 0.667 0.250 14.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2098968'
loop_
_audit_author_name
_audit_author_address
xusunlin
;Dalian university of technology
China
;
_audit_update_record             
;
2021-07-24 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.11 svn.re2ff6fc5 for OlexSys, GUI svn.r6348)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H43 Fe2 N2 S2, F6 P'
_chemical_formula_sum            'C27 H43 F6 Fe2 N2 P S2'
_chemical_formula_weight         716.42
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.197(3)
_cell_length_b                   16.209(4)
_cell_length_c                   10.954(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.286(4)
_cell_angle_gamma                90
_cell_volume                     1632.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6024
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8079.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24159
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.160
_diffrn_ambient_temperature      300.13
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2866
_reflns_number_total             3090
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.126
_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)+(0.0253P)²+1.3649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6305(11)
 0.3695(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: H26A(0.5) H26B(0.5) H26C(0.5) H8A(0.5) H8B(0.5) H8C(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
4.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C),
 C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.31867(6) 0.250000 0.50686(6) 0.02803(15) Uani 1 2 d S T P . .
Fe2 Fe 0.41522(6) 0.250000 0.74519(6) 0.02827(15) Uani 1 2 d S T P . .
S1 S 0.35505(9) 0.14302(4) 0.62879(7) 0.03257(18) Uani 1 1 d . . . . .
N1 N 0.2288(4) 0.250000 0.8215(3) 0.0392(9) Uani 1 2 d S T P . .
N2 N -0.0033(5) 0.250000 0.5536(5) 0.0740(17) Uani 1 2 d S T P . .
C27 C 0.1170(5) 0.250000 0.5406(5) 0.0437(12) Uani 1 2 d S T P . .
C25 C 0.1206(6) 0.250000 0.8686(5) 0.0419(11) Uani 1 2 d S T P . .
C1 C 0.6320(3) 0.20596(18) 0.7623(3) 0.0356(7) Uani 1 1 d . . . . .
C26 C -0.0206(6) 0.250000 0.9268(6) 0.0577(15) Uani 1 2 d S T P . .
H26A H -0.052897 0.194179 0.937732 0.087 Uiso 0.5 1 calc R U P A -1
H26B H -0.089062 0.279147 0.876328 0.087 Uiso 0.5 1 calc R U P A -1
H26C H -0.013380 0.276674 1.004828 0.087 Uiso 0.5 1 calc R U P A -1
C2 C 0.5495(4) 0.1797(2) 0.8642(3) 0.0424(8) Uani 1 1 d . . . . .
C6 C 0.7153(4) 0.1500(2) 0.6821(4) 0.0488(9) Uani 1 1 d . . . . .
H6A H 0.773539 0.181956 0.627136 0.073 Uiso 1 1 calc R U . . .
H6B H 0.649187 0.116119 0.636121 0.073 Uiso 1 1 calc R U . . .
H6C H 0.777282 0.115494 0.731074 0.073 Uiso 1 1 calc R U . . .
C12 C 0.4110(6) 0.1813(2) 0.3595(3) 0.0593(11) Uani 1 1 d . . . . .
C21 C 0.1928(4) 0.0906(2) 0.6838(4) 0.0560(10) Uani 1 1 d . . . . .
H21A H 0.210149 0.070899 0.766235 0.067 Uiso 1 1 calc R U . . .
H21B H 0.112675 0.129463 0.686378 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4974(6) 0.250000 0.3760(5) 0.0534(14) Uani 1 2 d S T P . .
C7 C 0.5297(5) 0.0914(3) 0.9032(4) 0.0676(12) Uani 1 1 d . . . . .
H7A H 0.438619 0.085708 0.944715 0.101 Uiso 1 1 calc R U . . .
H7B H 0.607623 0.075915 0.957164 0.101 Uiso 1 1 calc R U . . .
H7C H 0.530385 0.056354 0.832588 0.101 Uiso 1 1 calc R U . . .
C18 C 0.1442(8) 0.1532(6) 0.2935(5) 0.181(5) Uani 1 1 d . . . . .
H18A H 0.066677 0.159173 0.351206 0.271 Uiso 1 1 calc R U . . .
H18B H 0.174358 0.096488 0.290794 0.271 Uiso 1 1 calc R U . . .
H18C H 0.110939 0.169916 0.214103 0.271 Uiso 1 1 calc R U . . .
C17 C 0.4644(11) 0.0940(3) 0.3560(6) 0.160(4) Uani 1 1 d . . . . .
H17A H 0.530413 0.084796 0.422788 0.240 Uiso 1 1 calc R U . . .
H17B H 0.513716 0.084269 0.280295 0.240 Uiso 1 1 calc R U . . .
H17C H 0.383359 0.056975 0.362646 0.240 Uiso 1 1 calc R U . . .
C3 C 0.5012(6) 0.250000 0.9280(5) 0.0475(13) Uani 1 2 d S T P . .
C22 C 0.1533(7) 0.0210(4) 0.6056(6) 0.113(2) Uani 1 1 d . . . . .
H22A H 0.112430 0.041308 0.530539 0.169 Uiso 1 1 calc R U . . .
H22B H 0.083003 -0.012780 0.646456 0.169 Uiso 1 1 calc R U . . .
H22C H 0.238398 -0.011107 0.588342 0.169 Uiso 1 1 calc R U . . .
C13 C 0.2702(5) 0.2061(3) 0.3317(3) 0.0672(14) Uani 1 1 d . . . . .
C8 C 0.4220(9) 0.250000 1.0450(5) 0.077(2) Uani 1 2 d S T P . .
H8A H 0.346071 0.209409 1.042182 0.115 Uiso 0.5 1 calc R U P B -1
H8B H 0.380376 0.303504 1.058629 0.115 Uiso 0.5 1 calc R U P B -1
H8C H 0.488210 0.237087 1.110326 0.115 Uiso 0.5 1 calc R U P B -1
C16 C 0.6604(8) 0.250000 0.3853(7) 0.153(5) Uani 1 2 d S T P . .
H16A H 0.690860 0.290472 0.444036 0.229 Uiso 0.5 1 calc R U P C -1
H16B H 0.701135 0.263081 0.307096 0.229 Uiso 0.5 1 calc R U P C -1
H16C H 0.693370 0.196447 0.410587 0.229 Uiso 0.5 1 calc R U P C -1
P1 P 0.000000 0.500000 1.000000 0.0545(3) Uani 1 2 d S . P . .
F1 F -0.0621(4) 0.4631(2) 0.8772(3) 0.0954(10) Uani 1 1 d . . . . .
F3 F 0.1272(3) 0.43394(18) 0.9982(3) 0.0904(9) Uani 1 1 d . . . . .
F2 F 0.0954(4) 0.56128(19) 0.9248(3) 0.0989(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Fe2 2.7533(11) . ?
Fe1 S1 2.2132(10) . ?
Fe1 S1 2.2132(10) 4_565 ?
Fe1 C27 1.893(5) . ?
Fe1 C12 2.140(4) . ?
Fe1 C12 2.140(4) 4_565 ?
Fe1 C11 2.187(5) . ?
Fe1 C13 2.092(4) 4_565 ?
Fe1 C13 2.092(4) . ?
Fe2 S1 2.2209(10) . ?
Fe2 S1 2.2209(10) 4_565 ?
Fe2 N1 1.912(4) . ?
Fe2 C1 2.125(3) 4_565 ?
Fe2 C1 2.125(3) . ?
Fe2 C2 2.122(3) . ?
Fe2 C2 2.122(3) 4_565 ?
Fe2 C3 2.149(5) . ?
S1 C21 1.822(3) . ?
N1 C25 1.123(6) . ?
N2 C27 1.116(7) . ?
C25 C26 1.449(7) . ?
C1 C1 1.428(6) 4_565 ?
C1 C2 1.418(5) . ?
C1 C6 1.480(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C2 C7 1.505(5) . ?
C2 C3 1.409(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C12 C11 1.380(6) . ?
C12 C17 1.499(6) . ?
C12 C13 1.388(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.461(6) . ?
C11 C16 1.502(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C13 1.500(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C3 C8 1.477(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C13 C13 1.423(10) 4_565 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
P1 F1 1.576(3) . ?
P1 F1 1.576(3) 3_567 ?
P1 F3 1.586(2) . ?
P1 F3 1.586(2) 3_567 ?
P1 F2 1.563(3) . ?
P1 F2 1.563(3) 3_567 ?

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
S1 Fe1 Fe2 51.74(3) . . ?
S1 Fe1 Fe2 51.74(3) 4_565 . ?
S1 Fe1 S1 103.17(5) . 4_565 ?
C27 Fe1 Fe2 97.28(15) . . ?
C27 Fe1 S1 91.58(10) . 4_565 ?
C27 Fe1 S1 91.58(10) . . ?
C27 Fe1 C12 122.67(19) . 4_565 ?
C27 Fe1 C12 122.67(19) . . ?
C27 Fe1 C11 150.3(2) . . ?
C27 Fe1 C13 88.52(19) . 4_565 ?
C27 Fe1 C13 88.52(19) . . ?
C12 Fe1 Fe2 126.01(13) 4_565 . ?
C12 Fe1 Fe2 126.01(13) . . ?
C12 Fe1 S1 89.32(11) 4_565 4_565 ?
C12 Fe1 S1 143.47(14) . 4_565 ?
C12 Fe1 S1 89.32(11) . . ?
C12 Fe1 S1 143.47(14) 4_565 . ?
C12 Fe1 C12 62.7(2) . 4_565 ?
C12 Fe1 C11 37.16(15) . . ?
C12 Fe1 C11 37.16(15) 4_565 . ?
C11 Fe1 Fe2 112.45(15) . . ?
C11 Fe1 S1 106.49(9) . . ?
C11 Fe1 S1 106.49(9) . 4_565 ?
C13 Fe1 Fe2 159.34(15) 4_565 . ?
C13 Fe1 Fe2 159.34(15) . . ?
C13 Fe1 S1 148.29(14) . 4_565 ?
C13 Fe1 S1 108.52(14) 4_565 4_565 ?
C13 Fe1 S1 148.29(14) 4_565 . ?
C13 Fe1 S1 108.52(14) . . ?
C13 Fe1 C12 38.28(18) 4_565 4_565 ?
C13 Fe1 C12 38.28(18) . . ?
C13 Fe1 C12 64.47(17) . 4_565 ?
C13 Fe1 C12 64.47(17) 4_565 . ?
C13 Fe1 C11 63.66(18) 4_565 . ?
C13 Fe1 C11 63.66(18) . . ?
C13 Fe1 C13 39.8(3) 4_565 . ?
S1 Fe2 Fe1 51.49(3) 4_565 . ?
S1 Fe2 Fe1 51.49(3) . . ?
S1 Fe2 S1 102.67(5) 4_565 . ?
N1 Fe2 Fe1 97.40(12) . . ?
N1 Fe2 S1 91.69(8) . . ?
N1 Fe2 S1 91.69(8) . 4_565 ?
N1 Fe2 C1 143.59(14) . . ?
N1 Fe2 C1 143.59(14) . 4_565 ?
N1 Fe2 C2 104.59(14) . . ?
N1 Fe2 C2 104.59(14) . 4_565 ?
N1 Fe2 C3 85.36(19) . . ?
C1 Fe2 Fe1 112.43(10) . . ?
C1 Fe2 Fe1 112.43(10) 4_565 . ?
C1 Fe2 S1 122.95(9) 4_565 . ?
C1 Fe2 S1 122.95(9) . 4_565 ?
C1 Fe2 S1 91.10(9) 4_565 4_565 ?
C1 Fe2 S1 91.10(9) . . ?
C1 Fe2 C1 39.26(16) 4_565 . ?
C1 Fe2 C3 65.00(17) . . ?
C1 Fe2 C3 65.00(17) 4_565 . ?
C2 Fe2 Fe1 140.01(10) . . ?
C2 Fe2 Fe1 140.01(10) 4_565 . ?
C2 Fe2 S1 94.37(10) 4_565 4_565 ?
C2 Fe2 S1 94.37(10) . . ?
C2 Fe2 S1 156.08(10) 4_565 . ?
C2 Fe2 S1 156.08(10) . 4_565 ?
C2 Fe2 C1 39.00(13) 4_565 4_565 ?
C2 Fe2 C1 65.38(13) 4_565 . ?
C2 Fe2 C1 65.38(13) . 4_565 ?
C2 Fe2 C1 39.00(13) . . ?
C2 Fe2 C2 64.90(19) . 4_565 ?
C2 Fe2 C3 38.52(13) 4_565 . ?
C2 Fe2 C3 38.52(13) . . ?
C3 Fe2 Fe1 177.24(15) . . ?
C3 Fe2 S1 128.64(3) . 4_565 ?
C3 Fe2 S1 128.64(3) . . ?
Fe1 S1 Fe2 76.77(3) . . ?
C21 S1 Fe1 116.32(15) . . ?
C21 S1 Fe2 112.09(14) . . ?
C25 N1 Fe2 178.6(4) . . ?
N2 C27 Fe1 176.1(5) . . ?
N1 C25 C26 178.7(6) . . ?
C1 C1 Fe2 70.37(8) 4_565 . ?
C1 C1 C6 127.83(19) 4_565 . ?
C2 C1 Fe2 70.41(18) . . ?
C2 C1 C1 107.44(19) . 4_565 ?
C2 C1 C6 124.3(3) . . ?
C6 C1 Fe2 130.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 C2 Fe2 70.59(18) . . ?
C1 C2 C7 125.1(3) . . ?
C7 C2 Fe2 127.9(3) . . ?
C3 C2 Fe2 71.8(2) . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 C7 126.1(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C12 Fe1 73.2(2) . . ?
C11 C12 C17 125.2(6) . . ?
C11 C12 C13 109.3(4) . . ?
C17 C12 Fe1 129.9(3) . . ?
C13 C12 Fe1 69.0(2) . . ?
C13 C12 C17 125.0(6) . . ?
S1 C21 H21A 109.3 . . ?
S1 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 S1 111.6(3) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C12 C11 Fe1 69.6(2) 4_565 . ?
C12 C11 Fe1 69.6(2) . . ?
C12 C11 C12 107.7(5) . 4_565 ?
C12 C11 C16 125.7(3) 4_565 . ?
C12 C11 C16 125.7(3) . . ?
C16 C11 Fe1 135.1(5) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C3 Fe2 69.7(2) 4_565 . ?
C2 C3 Fe2 69.7(2) . . ?
C2 C3 C2 107.8(4) . 4_565 ?
C2 C3 C8 126.0(2) 4_565 . ?
C2 C3 C8 126.0(2) . . ?
C8 C3 Fe2 128.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C13 Fe1 72.8(2) . . ?
C12 C13 C18 127.9(6) . . ?
C12 C13 C13 106.8(3) . 4_565 ?
C18 C13 Fe1 127.7(3) . . ?
C13 C13 Fe1 70.11(14) 4_565 . ?
C13 C13 C18 124.9(5) 4_565 . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F1 P1 F1 180.00(11) 3_567 . ?
F1 P1 F3 89.85(17) 3_567 3_567 ?
F1 P1 F3 90.15(17) . 3_567 ?
F1 P1 F3 90.14(17) 3_567 . ?
F1 P1 F3 89.86(17) . . ?
F3 P1 F3 180.0 . 3_567 ?
F2 P1 F1 90.36(19) . 3_567 ?
F2 P1 F1 89.64(19) 3_567 3_567 ?
F2 P1 F1 89.64(19) . . ?
F2 P1 F1 90.36(19) 3_567 . ?
F2 P1 F3 89.63(18) . 3_567 ?
F2 P1 F3 89.63(18) 3_567 . ?
F2 P1 F3 90.37(18) . . ?
F2 P1 F3 90.37(18) 3_567 3_567 ?
F2 P1 F2 180.0 . 3_567 ?

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
Fe1 S1 C21 C22 93.5(4) . . . . ?
Fe1 C12 C11 C12 -59.4(3) . . . 4_565 ?
Fe1 C12 C11 C16 131.6(6) . . . . ?
Fe1 C12 C13 C18 -124.7(5) . . . . ?
Fe1 C12 C13 C13 62.22(11) . . . 4_565 ?
Fe2 S1 C21 C22 179.2(4) . . . . ?
Fe2 C1 C2 C7 123.2(4) . . . . ?
Fe2 C1 C2 C3 -62.0(3) . . . . ?
Fe2 C2 C3 C2 -59.5(3) . . . 4_565 ?
Fe2 C2 C3 C8 124.0(6) . . . . ?
C1 C1 C2 Fe2 60.95(9) 4_565 . . . ?
C1 C1 C2 C7 -175.8(3) 4_565 . . . ?
C1 C1 C2 C3 -1.1(3) 4_565 . . . ?
C1 C2 C3 Fe2 61.3(2) . . . . ?
C1 C2 C3 C2 1.7(6) . . . 4_565 ?
C1 C2 C3 C8 -174.7(5) . . . . ?
C6 C1 C2 Fe2 -125.6(3) . . . . ?
C6 C1 C2 C7 -2.4(6) . . . . ?
C6 C1 C2 C3 172.3(4) . . . . ?
C11 C12 C13 Fe1 -62.5(3) . . . . ?
C11 C12 C13 C18 172.8(5) . . . . ?
C11 C12 C13 C13 -0.2(3) . . . 4_565 ?
C7 C2 C3 Fe2 -124.0(4) . . . . ?
C7 C2 C3 C2 176.4(3) . . . 4_565 ?
C7 C2 C3 C8 0.0(8) . . . . ?
C17 C12 C11 Fe1 -127.4(4) . . . . ?
C17 C12 C11 C12 173.1(3) . . . 4_565 ?
C17 C12 C11 C16 4.1(8) . . . . ?
C17 C12 C13 Fe1 124.8(4) . . . . ?
C17 C12 C13 C18 0.0(7) . . . . ?
C17 C12 C13 C13 -173.0(4) . . . 4_565 ?
C13 C12 C11 Fe1 59.8(3) . . . . ?
C13 C12 C11 C12 0.4(6) . . . 4_565 ?
C13 C12 C11 C16 -168.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6305(11)
2 0.3695(11)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2083466'
loop_
_audit_author_name
_audit_author_address
XUSUNLIN
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C44 H55 B F5 Fe2 N2 P S2)'
_chemical_formula_sum            'C88 H110 B2 F10 Fe4 N4 P2 S4'
_chemical_formula_weight         1848.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.1726(6)
_cell_length_b                   11.9179(7)
_cell_length_c                   18.6830(11)
_cell_angle_alpha                97.2170(10)
_cell_angle_beta                 97.8230(10)
_cell_angle_gamma                103.6040(10)
_cell_volume                     2151.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      25.990
_cell_measurement_theta_min      2.194
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.9030.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                13772
_reflns_number_total             17536
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         17536
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      2.181
_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)+(0.0307P)²+0.5811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.979(14)
 0.021(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H23A-H8B
 2.06 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C65(H65A,H65B), C67(H67A,H67B), C23(H23A,H23B)
4.b Aromatic/amide H refined with riding coordinates:
 C84(H84), C40(H40), C38(H38), C88(H88), C72(H72), C79(H79), C44(H44),
 C78(H78), C32(H32), C86(H86), C76(H76), C43(H43), C41(H41), C80(H80), C31(H31),
  C85(H85), C75(H75), C29(H29), C82(H82), C30(H30), C34(H34), C81(H81),
 C37(H37), C28(H28), C73(H73), C35(H35), C87(H87), C74(H74), C36(H36), C42(H42)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C6(H6A,H6B,
 H6C), C64(H64A,H64B,H64C), C50(H50A,H50B,H50C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C), C52(H52A,H52B,H52C), C68(H68A,H68B,H68C), C7(H7A,H7B,H7C),
 C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
  C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C51(H51A,H51B,H51C), C22(H22A,H22B,
 H22C), C66(H66A,H66B,H66C), C8(H8A,H8B,H8C), C53(H53A,H53B,H53C), C24(H24A,
 H24B,H24C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe2 Fe 0.20582(8) 0.58715(7) 0.76250(5) 0.0175(2) Uani 1 1 d . . . . .
Fe1 Fe 0.35578(8) 0.63348(7) 0.65245(5) 0.0175(2) Uani 1 1 d . . . . .
Fe4 Fe 0.80894(8) 0.08464(7) 0.22152(5) 0.0182(2) Uani 1 1 d . . . . .
Fe3 Fe 0.73112(9) 0.11740(7) 0.35669(5) 0.0219(2) Uani 1 1 d . . . . .
S1 S 0.42796(15) 0.66775(14) 0.77282(9) 0.0218(4) Uani 1 1 d . . . . .
S3 S 0.60003(15) 0.06876(13) 0.24701(9) 0.0217(4) Uani 1 1 d . . . . .
S2 S 0.13122(15) 0.56562(14) 0.64303(9) 0.0222(4) Uani 1 1 d . . . . .
S4 S 0.94105(15) 0.15486(13) 0.33038(9) 0.0230(4) Uani 1 1 d . . . . .
P2 P 0.6202(2) 0.49555(17) 0.39592(11) 0.0385(5) Uani 1 1 d . . . . .
P1 P 0.2941(3) 0.99716(18) 0.57643(12) 0.0503(6) Uani 1 1 d . . . . .
F6 F 0.6797(5) 0.5033(4) 0.4811(2) 0.0596(13) Uani 1 1 d . . . . .
N4 N 0.8558(5) 0.3246(4) 0.1745(3) 0.0184(11) Uani 1 1 d . . . . .
F2 F 0.2496(5) 0.9053(4) 0.5037(2) 0.0623(13) Uani 1 1 d . . . . .
F9 F 0.7614(5) 0.5760(4) 0.3857(3) 0.0661(15) Uani 1 1 d . . . . .
F7 F 0.4822(4) 0.4081(4) 0.4074(3) 0.0569(13) Uani 1 1 d . . . . .
F8 F 0.5636(6) 0.4807(5) 0.3122(2) 0.0749(16) Uani 1 1 d . . . . .
N2 N 0.1542(5) 0.8242(4) 0.8135(3) 0.0186(11) Uani 1 1 d . . . . .
F10 F 0.5605(5) 0.6045(4) 0.4131(3) 0.0681(15) Uani 1 1 d . . . . .
F5 F 0.2708(6) 1.0985(4) 0.5327(3) 0.0768(17) Uani 1 1 d . . . . .
N1 N 0.3360(5) 0.7890(5) 0.6448(3) 0.0240(12) Uani 1 1 d . . . . .
N3 N 0.7180(5) 0.2771(5) 0.3635(3) 0.0249(12) Uani 1 1 d . . . . .
F1 F 0.4498(5) 1.0193(4) 0.5634(3) 0.0753(17) Uani 1 1 d . . . . .
C39 C 0.2696(6) 1.0417(5) 0.8708(3) 0.0198(13) Uani 1 1 d . . . . .
C26 C 0.1730(6) 0.7373(5) 0.7883(3) 0.0170(13) Uani 1 1 d . . . . .
C83 C 0.9971(6) 0.5423(5) 0.2009(3) 0.0199(13) Uani 1 1 d . . . . .
C2 C 0.4726(6) 0.5073(6) 0.6355(4) 0.0281(16) Uani 1 1 d . . . . .
C4 C 0.5006(6) 0.6709(6) 0.5792(4) 0.0249(15) Uani 1 1 d . . . . .
C84 C 1.1148(6) 0.6212(5) 0.1889(3) 0.0253(14) Uani 1 1 d . . . . .
H84 H 1.140270 0.614522 0.141782 0.030 Uiso 1 1 calc R U . . .
C33 C 0.0079(6) 0.9768(5) 0.8046(3) 0.0211(14) Uani 1 1 d . . . . .
C40 C 0.3269(7) 1.1170(6) 0.9363(4) 0.0296(16) Uani 1 1 d . . . . .
H40 H 0.279240 1.111701 0.976544 0.035 Uiso 1 1 calc R U . . .
F4 F 0.3382(10) 1.0827(5) 0.6499(3) 0.141(4) Uani 1 1 d . . . . .
C45 C 0.7688(7) -0.0130(6) 0.4207(3) 0.0313(16) Uani 1 1 d . . . . .
F3 F 0.1423(7) 0.9669(6) 0.5899(4) 0.122(3) Uani 1 1 d . . . . .
C47 C 0.5698(7) 0.0486(6) 0.4113(4) 0.0334(17) Uani 1 1 d . . . . .
C38 C -0.0114(7) 0.9511(5) 0.7285(4) 0.0275(15) Uani 1 1 d . . . . .
H38 H 0.045506 0.908800 0.706848 0.033 Uiso 1 1 calc R U . . .
C56 C 0.9418(7) -0.0283(5) 0.1997(4) 0.0288(16) Uani 1 1 d . . . . .
C88 C 0.9648(6) 0.5595(5) 0.2713(3) 0.0229(14) Uani 1 1 d . . . . .
H88 H 0.884444 0.509558 0.281607 0.027 Uiso 1 1 calc R U . . .
C59 C 0.7217(7) -0.0704(5) 0.1388(3) 0.0264(15) Uani 1 1 d . . . . .
C77 C 0.7564(6) 0.4772(5) 0.1134(3) 0.0201(13) Uani 1 1 d . . . . .
C72 C 1.1098(7) 0.3957(5) 0.0808(4) 0.0286(16) Uani 1 1 d . . . . .
H72 H 1.165194 0.424868 0.127647 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3770(6) 0.5904(6) 0.5421(4) 0.0279(16) Uani 1 1 d . . . . .
C79 C 0.6206(7) 0.5746(6) 0.0371(4) 0.0337(17) Uani 1 1 d . . . . .
H79 H 0.611792 0.615169 -0.003154 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3429(7) 1.0593(5) 0.8128(4) 0.0263(15) Uani 1 1 d . . . . .
H44 H 0.305681 1.013149 0.765986 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3840(7) 0.4393(6) 0.8594(4) 0.0390(18) Uani 1 1 d . . . . .
H20A H 0.401910 0.376085 0.826400 0.058 Uiso 1 1 calc R U . . .
H20B H 0.380666 0.416958 0.908004 0.058 Uiso 1 1 calc R U . . .
H20C H 0.457575 0.510785 0.863300 0.058 Uiso 1 1 calc R U . . .
C78 C 0.7390(7) 0.5389(5) 0.0554(3) 0.0266(15) Uani 1 1 d . . . . .
H78 H 0.810764 0.556883 0.027754 0.032 Uiso 1 1 calc R U . . .
C1 C 0.3632(7) 0.4879(6) 0.5758(4) 0.0311(16) Uani 1 1 d . . . . .
C32 C 0.1777(7) 0.8880(5) 0.9905(4) 0.0305(16) Uani 1 1 d . . . . .
H32 H 0.272436 0.914810 0.988310 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0938(7) 0.3877(6) 0.7122(4) 0.045(2) Uani 1 1 d . . . . .
H17A H -0.145237 0.447161 0.707324 0.068 Uiso 1 1 calc R U . . .
H17B H -0.149466 0.321314 0.729825 0.068 Uiso 1 1 calc R U . . .
H17C H -0.072275 0.360943 0.664488 0.068 Uiso 1 1 calc R U . . .
C71 C 0.9722(6) 0.3999(5) 0.0710(3) 0.0214(14) Uani 1 1 d . . . . .
C86 C 1.1622(7) 0.7222(6) 0.3124(4) 0.0329(17) Uani 1 1 d . . . . .
H86 H 1.218485 0.782294 0.349840 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5576(7) 0.6222(6) 0.6380(4) 0.0322(17) Uani 1 1 d . . . . .
C12 C 0.0351(6) 0.4388(5) 0.7651(4) 0.0263(15) Uani 1 1 d . . . . .
C27 C 0.0816(7) 0.8981(5) 0.9318(3) 0.0241(15) Uani 1 1 d . . . . .
C21 C 0.4876(7) 0.8259(5) 0.8039(3) 0.0282(15) Uani 1 1 d . . . . .
H21A H 0.570094 0.857494 0.782834 0.034 Uiso 1 1 calc R U . . .
H21B H 0.415301 0.863419 0.785818 0.034 Uiso 1 1 calc R U . . .
C76 C 0.8993(7) 0.3575(5) -0.0006(4) 0.0301(16) Uani 1 1 d . . . . .
H76 H 0.805540 0.358637 -0.010621 0.036 Uiso 1 1 calc R U . . .
C43 C 0.4673(6) 1.1415(5) 0.8216(4) 0.0266(15) Uani 1 1 d . . . . .
H43 H 0.513730 1.150183 0.781076 0.032 Uiso 1 1 calc R U . . .
C58 C 0.7997(7) 0.0219(5) 0.1097(3) 0.0268(15) Uani 1 1 d . . . . .
C55 C 0.8094(7) -0.1018(6) 0.1935(4) 0.0280(16) Uani 1 1 d . . . . .
C41 C 0.4519(7) 1.2002(6) 0.9448(4) 0.0322(16) Uani 1 1 d . . . . .
H41 H 0.487515 1.250328 0.990432 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2878(7) 0.6041(6) 0.4757(4) 0.0379(18) Uani 1 1 d . . . . .
H10A H 0.194499 0.555515 0.473072 0.057 Uiso 1 1 calc R U . . .
H10B H 0.324108 0.579407 0.432024 0.057 Uiso 1 1 calc R U . . .
H10C H 0.285975 0.686284 0.478074 0.057 Uiso 1 1 calc R U . . .
C70 C 0.8321(6) 0.2360(5) 0.1958(3) 0.0174(13) Uani 1 1 d . . . . .
C48 C 0.6697(8) 0.1320(6) 0.4628(4) 0.0349(18) Uani 1 1 d . . . . .
C80 C 0.5164(7) 0.5519(6) 0.0764(4) 0.0369(18) Uani 1 1 d . . . . .
H80 H 0.435100 0.576295 0.063530 0.044 Uiso 1 1 calc R U . . .
C57 C 0.9372(7) 0.0494(5) 0.1468(4) 0.0320(17) Uani 1 1 d . . . . .
C31 C 0.1424(8) 0.8416(6) 1.0508(4) 0.0374(18) Uani 1 1 d . . . . .
H31 H 0.211912 0.835400 1.088447 0.045 Uiso 1 1 calc R U . . .
C85 C 1.1943(7) 0.7082(6) 0.2438(4) 0.0347(17) Uani 1 1 d . . . . .
H85 H 1.273641 0.759922 0.233730 0.042 Uiso 1 1 calc R U . . .
C46 C 0.6308(7) -0.0450(6) 0.3867(4) 0.0319(16) Uani 1 1 d . . . . .
C65 C 0.5195(6) 0.1835(6) 0.2220(3) 0.0270(15) Uani 1 1 d . . . . .
H65A H 0.452277 0.193001 0.254401 0.032 Uiso 1 1 calc R U . . .
H65B H 0.590496 0.258589 0.229162 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1563(7) 0.3974(5) 0.7666(4) 0.0253(15) Uani 1 1 d . . . . .
C15 C 0.2484(7) 0.4611(5) 0.8296(3) 0.0252(15) Uani 1 1 d . . . . .
C75 C 0.9581(8) 0.3142(6) -0.0571(4) 0.0377(18) Uani 1 1 d . . . . .
H75 H 0.905045 0.288064 -0.104777 0.045 Uiso 1 1 calc R U . . .
C29 C -0.0924(8) 0.8122(6) 1.0016(4) 0.0390(19) Uani 1 1 d . . . . .
H29 H -0.186657 0.785837 1.004985 0.047 Uiso 1 1 calc R U . . .
C82 C 0.6504(6) 0.4585(5) 0.1532(4) 0.0272(15) Uani 1 1 d . . . . .
H82 H 0.660013 0.420389 0.194537 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0058(8) 0.8039(6) 1.0570(4) 0.0377(18) Uani 1 1 d . . . . .
H30 H -0.019423 0.772767 1.098984 0.045 Uiso 1 1 calc R U . . .
C34 C -0.0782(6) 1.0408(5) 0.8323(4) 0.0319(17) Uani 1 1 d . . . . .
H34 H -0.067184 1.063572 0.883849 0.038 Uiso 1 1 calc R U . . .
C81 C 0.5301(7) 0.4931(6) 0.1353(4) 0.0350(17) Uani 1 1 d . . . . .
H81 H 0.458401 0.476527 0.163085 0.042 Uiso 1 1 calc R U . . .
C37 C -0.1102(7) 0.9844(6) 0.6826(4) 0.0344(17) Uani 1 1 d . . . . .
H37 H -0.118392 0.966376 0.630954 0.041 Uiso 1 1 calc R U . . .
C67 C 1.0211(6) 0.3114(5) 0.3456(4) 0.0280(15) Uani 1 1 d . . . . .
H67A H 0.955777 0.352260 0.323242 0.034 Uiso 1 1 calc R U . . .
H67B H 1.043535 0.341306 0.398831 0.034 Uiso 1 1 calc R U . . .
C49 C 0.7949(8) 0.0988(6) 0.4674(4) 0.0370(18) Uani 1 1 d . . . . .
C6 C 0.2599(7) 0.3741(6) 0.5450(4) 0.0424(19) Uani 1 1 d . . . . .
H6A H 0.270372 0.316241 0.576816 0.064 Uiso 1 1 calc R U . . .
H6B H 0.274617 0.346056 0.495865 0.064 Uiso 1 1 calc R U . . .
H6C H 0.167182 0.385560 0.542155 0.064 Uiso 1 1 calc R U . . .
C28 C -0.0558(7) 0.8590(5) 0.9398(4) 0.0307(16) Uani 1 1 d . . . . .
H28 H -0.126109 0.864436 0.902265 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1879(7) 0.5418(5) 0.8660(3) 0.0271(15) Uani 1 1 d . . . . .
C64 C 0.5738(7) -0.1317(6) 0.1096(4) 0.051(2) Uani 1 1 d . . . . .
H64A H 0.530254 -0.163252 0.149034 0.076 Uiso 1 1 calc R U . . .
H64B H 0.568228 -0.195844 0.070020 0.076 Uiso 1 1 calc R U . . .
H64C H 0.526371 -0.076052 0.090710 0.076 Uiso 1 1 calc R U . . .
C50 C 0.8707(8) -0.0847(6) 0.4185(4) 0.046(2) Uani 1 1 d . . . . .
H50A H 0.903297 -0.095790 0.468328 0.068 Uiso 1 1 calc R U . . .
H50B H 0.948625 -0.044319 0.397792 0.068 Uiso 1 1 calc R U . . .
H50C H 0.827266 -0.161095 0.388053 0.068 Uiso 1 1 calc R U . . .
C23 C 0.0337(7) 0.6697(7) 0.6250(4) 0.0377(18) Uani 1 1 d . . . . .
H23A H -0.049017 0.652848 0.648292 0.045 Uiso 1 1 calc DR U . . .
H23B H 0.089758 0.749242 0.647451 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2448(9) 0.6180(6) 0.9388(4) 0.043(2) Uani 1 1 d . . . . .
H19A H 0.344574 0.646505 0.943409 0.064 Uiso 1 1 calc R U . . .
H19B H 0.223152 0.572739 0.977873 0.064 Uiso 1 1 calc R U . . .
H19C H 0.203802 0.684708 0.942665 0.064 Uiso 1 1 calc R U . . .
C18 C -0.0541(8) 0.5822(6) 0.8516(5) 0.049(2) Uani 1 1 d . . . . .
H18A H -0.010416 0.656373 0.884445 0.074 Uiso 1 1 calc R U . . .
H18B H -0.112777 0.529449 0.877349 0.074 Uiso 1 1 calc R U . . .
H18C H -0.110090 0.596925 0.808502 0.074 Uiso 1 1 calc R U . . .
C73 C 1.1685(7) 0.3505(6) 0.0243(4) 0.0349(17) Uani 1 1 d . . . . .
H73 H 1.262043 0.348417 0.033569 0.042 Uiso 1 1 calc R U . . .
B2 B 0.8986(7) 0.4394(6) 0.1372(4) 0.0206(15) Uani 1 1 d . . . . .
C35 C -0.1786(7) 1.0722(6) 0.7878(4) 0.0380(18) Uani 1 1 d . . . . .
H35 H -0.236322 1.113824 0.809143 0.046 Uiso 1 1 calc R U . . .
C52 C 0.4227(7) 0.0492(7) 0.3878(4) 0.049(2) Uani 1 1 d . . . . .
H52A H 0.365747 0.008248 0.419540 0.074 Uiso 1 1 calc R U . . .
H52B H 0.391156 0.009578 0.336945 0.074 Uiso 1 1 calc R U . . .
H52C H 0.415432 0.130189 0.391454 0.074 Uiso 1 1 calc R U . . .
C87 C 1.0458(7) 0.6467(6) 0.3262(4) 0.0310(16) Uani 1 1 d . . . . .
H87 H 1.021606 0.654891 0.373580 0.037 Uiso 1 1 calc R U . . .
C74 C 1.0929(8) 0.3088(6) -0.0448(4) 0.0359(18) Uani 1 1 d . . . . .
H74 H 1.132664 0.276945 -0.083042 0.043 Uiso 1 1 calc R U . . .
C69 C 0.6892(7) 0.3630(6) 0.3752(3) 0.0281(15) Uani 1 1 d . . . . .
C68 C 1.1503(7) 0.3376(6) 0.3128(4) 0.0418(19) Uani 1 1 d . . . . .
H68A H 1.128280 0.308020 0.260096 0.063 Uiso 1 1 calc R U . . .
H68B H 1.216315 0.299409 0.336070 0.063 Uiso 1 1 calc R U . . .
H68C H 1.190364 0.422357 0.321020 0.063 Uiso 1 1 calc R U . . .
C36 C -0.1962(7) 1.0440(6) 0.7128(4) 0.0378(18) Uani 1 1 d . . . . .
H36 H -0.266131 1.065016 0.682369 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5246(7) 1.2107(6) 0.8879(4) 0.0334(17) Uani 1 1 d . . . . .
H42 H 0.612261 1.264458 0.894457 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3227(7) 0.8731(6) 0.6258(3) 0.0302(16) Uani 1 1 d . . . . .
C7 C 0.5109(8) 0.4222(7) 0.6800(5) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.540285 0.459687 0.731325 0.074 Uiso 1 1 calc R U . . .
H7B H 0.586267 0.395240 0.662195 0.074 Uiso 1 1 calc R U . . .
H7C H 0.431480 0.355222 0.675979 0.074 Uiso 1 1 calc R U . . .
C60 C 0.7732(9) -0.2144(6) 0.2242(4) 0.048(2) Uani 1 1 d . . . . .
H60A H 0.836505 -0.208256 0.269851 0.071 Uiso 1 1 calc R U . . .
H60B H 0.780584 -0.279484 0.188630 0.071 Uiso 1 1 calc R U . . .
H60C H 0.678936 -0.228539 0.234002 0.071 Uiso 1 1 calc R U . . .
C63 C 0.7528(9) 0.0734(7) 0.0439(4) 0.051(2) Uani 1 1 d . . . . .
H63A H 0.656175 0.073719 0.041996 0.077 Uiso 1 1 calc R U . . .
H63B H 0.763259 0.026149 -0.000801 0.077 Uiso 1 1 calc R U . . .
H63C H 0.808720 0.153764 0.047871 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5648(7) 0.7859(6) 0.5577(4) 0.0392(18) Uani 1 1 d . . . . .
H9A H 0.497753 0.806760 0.522403 0.059 Uiso 1 1 calc R U . . .
H9B H 0.644948 0.779209 0.535358 0.059 Uiso 1 1 calc R U . . .
H9C H 0.593486 0.846640 0.601270 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1643(7) 0.2919(5) 0.7185(4) 0.0381(18) Uani 1 1 d . . . . .
H16A H 0.144291 0.301724 0.667189 0.057 Uiso 1 1 calc R U . . .
H16B H 0.097210 0.223565 0.727368 0.057 Uiso 1 1 calc R U . . .
H16C H 0.256863 0.280427 0.729033 0.057 Uiso 1 1 calc R U . . .
C54 C 0.9282(8) 0.1605(7) 0.5156(4) 0.047(2) Uani 1 1 d . . . . .
H54A H 0.932165 0.132047 0.562595 0.070 Uiso 1 1 calc R U . . .
H54B H 0.936272 0.244834 0.523784 0.070 Uiso 1 1 calc R U . . .
H54C H 1.003920 0.145044 0.491917 0.070 Uiso 1 1 calc R U . . .
C61 C 1.0703(8) -0.0370(7) 0.2457(4) 0.053(2) Uani 1 1 d . . . . .
H61A H 1.130778 0.041564 0.263298 0.079 Uiso 1 1 calc R U . . .
H61B H 1.117374 -0.083667 0.216239 0.079 Uiso 1 1 calc R U . . .
H61C H 1.047029 -0.074733 0.287605 0.079 Uiso 1 1 calc R U . . .
B1 B 0.1271(7) 0.9403(6) 0.8574(4) 0.0212(16) Uani 1 1 d . . . . .
C51 C 0.5509(8) -0.1581(6) 0.3416(4) 0.0411(19) Uani 1 1 d . . . . .
H51A H 0.611528 -0.209997 0.334895 0.062 Uiso 1 1 calc R U . . .
H51B H 0.511245 -0.144263 0.293680 0.062 Uiso 1 1 calc R U . . .
H51C H 0.476971 -0.194718 0.366335 0.062 Uiso 1 1 calc R U . . .
C13 C 0.0546(7) 0.5267(5) 0.8277(4) 0.0294(17) Uani 1 1 d . . . . .
C22 C 0.5216(8) 0.8559(6) 0.8855(4) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.560705 0.940472 0.899739 0.068 Uiso 1 1 calc R U . . .
H22B H 0.588472 0.814543 0.903908 0.068 Uiso 1 1 calc R U . . .
H22C H 0.437942 0.832321 0.906358 0.068 Uiso 1 1 calc R U . . .
C66 C 0.4486(7) 0.1544(6) 0.1443(4) 0.0431(19) Uani 1 1 d . . . . .
H66A H 0.516708 0.154825 0.111843 0.065 Uiso 1 1 calc R U . . .
H66B H 0.397885 0.212640 0.133866 0.065 Uiso 1 1 calc R U . . .
H66C H 0.384485 0.076624 0.135942 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6871(6) 0.6771(7) 0.6874(4) 0.048(2) Uani 1 1 d . . . . .
H8A H 0.726547 0.616486 0.705612 0.073 Uiso 1 1 calc R U . . .
H8B H 0.670678 0.728229 0.728701 0.073 Uiso 1 1 calc DR U . . .
H8C H 0.751107 0.723533 0.660937 0.073 Uiso 1 1 calc R U . . .
C53 C 0.6481(9) 0.2351(7) 0.5101(4) 0.054(2) Uani 1 1 d . . . . .
H53A H 0.565384 0.255011 0.487756 0.080 Uiso 1 1 calc R U . . .
H53B H 0.727679 0.302140 0.514702 0.080 Uiso 1 1 calc R U . . .
H53C H 0.636970 0.215715 0.558721 0.080 Uiso 1 1 calc R U . . .
C24 C -0.0101(8) 0.6670(8) 0.5436(4) 0.058(2) Uani 1 1 d . . . . .
H24A H -0.058185 0.586833 0.520196 0.087 Uiso 1 1 calc R U . . .
H24B H 0.071208 0.694139 0.521427 0.087 Uiso 1 1 calc R U . . .
H24C H -0.071553 0.718381 0.536561 0.087 Uiso 1 1 calc R U . . .
C62 C 1.0583(8) 0.1254(6) 0.1258(5) 0.057(3) Uani 1 1 d . . . . .
H62A H 1.034299 0.194699 0.110347 0.086 Uiso 1 1 calc R U . . .
H62B H 1.087246 0.082112 0.085246 0.086 Uiso 1 1 calc R U . . .
H62C H 1.133418 0.149695 0.167803 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe2 Fe1 2.7572(11) . ?
Fe2 S1 2.2091(18) . ?
Fe2 S2 2.2198(18) . ?
Fe2 C26 1.911(6) . ?
Fe2 C12 2.178(6) . ?
Fe2 C11 2.211(6) . ?
Fe2 C15 2.155(6) . ?
Fe2 C14 2.093(6) . ?
Fe2 C13 2.140(7) . ?
Fe1 S1 2.2230(18) . ?
Fe1 S2 2.2112(17) . ?
Fe1 N1 1.931(5) . ?
Fe1 C2 2.144(6) . ?
Fe1 C4 2.153(6) . ?
Fe1 C5 2.114(6) . ?
Fe1 C1 2.130(6) . ?
Fe1 C3 2.139(6) . ?
Fe4 Fe3 2.7566(12) . ?
Fe4 S3 2.2108(17) . ?
Fe4 S4 2.2231(17) . ?
Fe4 C56 2.162(6) . ?
Fe4 C59 2.175(6) . ?
Fe4 C58 2.110(6) . ?
Fe4 C55 2.219(6) . ?
Fe4 C70 1.895(6) . ?
Fe4 C57 2.106(6) . ?
Fe3 S3 2.2153(18) . ?
Fe3 S4 2.2122(18) . ?
Fe3 N3 1.928(5) . ?
Fe3 C45 2.148(6) . ?
Fe3 C47 2.107(7) . ?
Fe3 C48 2.157(7) . ?
Fe3 C46 2.145(6) . ?
Fe3 C49 2.138(7) . ?
S1 C21 1.830(6) . ?
S3 C65 1.828(6) . ?
S2 C23 1.797(6) . ?
S4 C67 1.821(6) . ?
P2 F6 1.607(5) . ?
P2 F9 1.579(5) . ?
P2 F7 1.598(5) . ?
P2 F8 1.564(5) . ?
P2 F10 1.573(4) . ?
P2 C69 1.892(7) . ?
P1 F2 1.574(5) . ?
P1 F5 1.585(4) . ?
P1 F1 1.600(5) . ?
P1 F4 1.546(6) . ?
P1 F3 1.563(6) . ?
P1 C25 1.895(7) . ?
N4 C70 1.159(7) . ?
N4 B2 1.608(8) . ?
N2 C26 1.152(7) . ?
N2 B1 1.618(8) . ?
N1 C25 1.136(7) . ?
N3 C69 1.134(8) . ?
C39 C40 1.388(8) . ?
C39 C44 1.406(8) . ?
C39 B1 1.620(9) . ?
C83 C84 1.401(8) . ?
C83 C88 1.401(8) . ?
C83 B2 1.629(9) . ?
C2 C1 1.417(9) . ?
C2 C3 1.428(9) . ?
C2 C7 1.478(9) . ?
C4 C5 1.418(9) . ?
C4 C3 1.423(9) . ?
C4 C9 1.502(9) . ?
C84 H84 0.9500 . ?
C84 C85 1.377(9) . ?
C33 C38 1.392(8) . ?
C33 C34 1.400(8) . ?
C33 B1 1.632(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(9) . ?
C45 C46 1.401(9) . ?
C45 C49 1.445(9) . ?
C45 C50 1.492(9) . ?
C47 C48 1.402(10) . ?
C47 C46 1.454(10) . ?
C47 C52 1.503(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.393(9) . ?
C56 C55 1.405(9) . ?
C56 C57 1.441(9) . ?
C56 C61 1.496(9) . ?
C88 H88 0.9500 . ?
C88 C87 1.383(8) . ?
C59 C58 1.411(9) . ?
C59 C55 1.410(9) . ?
C59 C64 1.502(9) . ?
C77 C78 1.397(8) . ?
C77 C82 1.383(8) . ?
C77 B2 1.636(9) . ?
C72 H72 0.9500 . ?
C72 C71 1.400(8) . ?
C72 C73 1.394(9) . ?
C5 C1 1.431(9) . ?
C5 C10 1.484(9) . ?
C79 H79 0.9500 . ?
C79 C78 1.383(9) . ?
C79 C80 1.365(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C15 1.509(9) . ?
C78 H78 0.9500 . ?
C1 C6 1.498(9) . ?
C32 H32 0.9500 . ?
C32 C27 1.403(9) . ?
C32 C31 1.370(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C12 1.479(9) . ?
C71 C76 1.407(9) . ?
C71 B2 1.607(9) . ?
C86 H86 0.9500 . ?
C86 C85 1.364(9) . ?
C86 C87 1.385(9) . ?
C3 C8 1.458(9) . ?
C12 C11 1.429(8) . ?
C12 C13 1.427(9) . ?
C27 C28 1.400(9) . ?
C27 B1 1.625(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.494(9) . ?
C76 H76 0.9500 . ?
C76 C75 1.386(9) . ?
C43 H43 0.9500 . ?
C43 C42 1.368(9) . ?
C58 C57 1.417(9) . ?
C58 C63 1.511(9) . ?
C55 C60 1.511(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C48 C49 1.414(10) . ?
C48 C53 1.500(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.385(9) . ?
C57 C62 1.479(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(10) . ?
C85 H85 0.9500 . ?
C46 C51 1.484(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.490(9) . ?
C11 C15 1.407(9) . ?
C11 C16 1.477(8) . ?
C15 C14 1.412(9) . ?
C75 H75 0.9500 . ?
C75 C74 1.377(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(10) . ?
C29 C28 1.402(9) . ?
C82 H82 0.9500 . ?
C82 C81 1.392(8) . ?
C30 H30 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.378(9) . ?
C81 H81 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.384(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.508(9) . ?
C49 C54 1.490(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C28 H28 0.9500 . ?
C14 C19 1.495(9) . ?
C14 C13 1.404(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C13 1.505(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.375(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C87 H87 0.9500 . ?
C74 H74 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C36 H36 0.9500 . ?
C42 H42 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
S1 Fe2 Fe1 51.76(5) . . ?
S1 Fe2 S2 102.98(7) . . ?
S1 Fe2 C11 113.47(17) . . ?
S2 Fe2 Fe1 51.38(5) . . ?
C26 Fe2 Fe1 99.57(17) . . ?
C26 Fe2 S1 90.80(18) . . ?
C26 Fe2 S2 97.01(18) . . ?
C26 Fe2 C12 114.9(2) . . ?
C26 Fe2 C11 149.7(2) . . ?
C26 Fe2 C15 130.8(2) . . ?
C26 Fe2 C14 93.5(2) . . ?
C26 Fe2 C13 85.4(2) . . ?
C12 Fe2 Fe1 129.53(17) . . ?
C12 Fe2 S1 151.13(17) . . ?
C12 Fe2 S2 87.33(18) . . ?
C12 Fe2 C11 38.0(2) . . ?
C11 Fe2 Fe1 109.58(17) . . ?
C11 Fe2 S2 94.89(18) . . ?
C15 Fe2 Fe1 118.95(17) . . ?
C15 Fe2 S1 90.41(18) . . ?
C15 Fe2 S2 130.43(18) . . ?
C15 Fe2 C12 63.3(2) . . ?
C15 Fe2 C11 37.6(2) . . ?
C14 Fe2 Fe1 151.33(19) . . ?
C14 Fe2 S1 103.0(2) . . ?
C14 Fe2 S2 151.8(2) . . ?
C14 Fe2 C12 64.5(3) . . ?
C14 Fe2 C11 64.5(2) . . ?
C14 Fe2 C15 38.8(2) . . ?
C14 Fe2 C13 38.7(3) . . ?
C13 Fe2 Fe1 166.9(2) . . ?
C13 Fe2 S1 140.9(2) . . ?
C13 Fe2 S2 116.2(2) . . ?
C13 Fe2 C12 38.6(2) . . ?
C13 Fe2 C11 64.4(2) . . ?
C13 Fe2 C15 64.2(2) . . ?
S1 Fe1 Fe2 51.31(5) . . ?
S2 Fe1 Fe2 51.66(5) . . ?
S2 Fe1 S1 102.81(7) . . ?
N1 Fe1 Fe2 99.02(15) . . ?
N1 Fe1 S1 96.09(16) . . ?
N1 Fe1 S2 91.06(16) . . ?
N1 Fe1 C2 147.9(2) . . ?
N1 Fe1 C4 84.2(2) . . ?
N1 Fe1 C5 95.6(2) . . ?
N1 Fe1 C1 134.4(2) . . ?
N1 Fe1 C3 110.3(3) . . ?
C2 Fe1 Fe2 110.32(17) . . ?
C2 Fe1 S1 92.42(19) . . ?
C2 Fe1 S2 117.11(19) . . ?
C2 Fe1 C4 64.9(2) . . ?
C4 Fe1 Fe2 170.96(18) . . ?
C4 Fe1 S1 120.12(19) . . ?
C4 Fe1 S2 137.06(19) . . ?
C5 Fe1 Fe2 147.95(19) . . ?
C5 Fe1 S1 154.16(18) . . ?
C5 Fe1 S2 99.93(18) . . ?
C5 Fe1 C2 66.1(3) . . ?
C5 Fe1 C4 38.8(2) . . ?
C5 Fe1 C1 39.4(3) . . ?
C5 Fe1 C3 65.8(3) . . ?
C1 Fe1 Fe2 117.20(19) . . ?
C1 Fe1 S1 127.7(2) . . ?
C1 Fe1 S2 90.77(19) . . ?
C1 Fe1 C2 38.7(3) . . ?
C1 Fe1 C4 64.5(3) . . ?
C1 Fe1 C3 64.8(3) . . ?
C3 Fe1 Fe2 132.81(19) . . ?
C3 Fe1 S1 88.54(19) . . ?
C3 Fe1 S2 154.8(2) . . ?
C3 Fe1 C2 38.9(2) . . ?
C3 Fe1 C4 38.7(2) . . ?
S3 Fe4 Fe3 51.55(5) . . ?
S3 Fe4 S4 102.55(7) . . ?
S3 Fe4 C55 101.51(19) . . ?
S4 Fe4 Fe3 51.40(5) . . ?
C56 Fe4 Fe3 120.90(18) . . ?
C56 Fe4 S3 138.14(19) . . ?
C56 Fe4 S4 88.70(18) . . ?
C56 Fe4 C59 63.4(2) . . ?
C56 Fe4 C55 37.4(2) . . ?
C59 Fe4 Fe3 124.39(17) . . ?
C59 Fe4 S3 87.38(17) . . ?
C59 Fe4 S4 145.02(18) . . ?
C59 Fe4 C55 37.4(2) . . ?
C58 Fe4 Fe3 160.30(19) . . ?
C58 Fe4 S3 110.50(19) . . ?
C58 Fe4 S4 146.85(19) . . ?
C58 Fe4 C56 65.0(2) . . ?
C58 Fe4 C59 38.4(2) . . ?
C58 Fe4 C55 63.8(2) . . ?
C55 Fe4 Fe3 108.41(17) . . ?
C55 Fe4 S4 107.68(18) . . ?
C70 Fe4 Fe3 101.74(17) . . ?
C70 Fe4 S3 95.91(18) . . ?
C70 Fe4 S4 92.12(18) . . ?
C70 Fe4 C56 124.2(3) . . ?
C70 Fe4 C59 120.5(2) . . ?
C70 Fe4 C58 87.1(2) . . ?
C70 Fe4 C55 149.8(2) . . ?
C70 Fe4 C57 88.4(2) . . ?
C57 Fe4 Fe3 156.4(2) . . ?
C57 Fe4 S3 149.4(2) . . ?
C57 Fe4 S4 107.6(2) . . ?
C57 Fe4 C56 39.4(2) . . ?
C57 Fe4 C59 64.7(2) . . ?
C57 Fe4 C58 39.3(3) . . ?
C57 Fe4 C55 64.3(2) . . ?
S3 Fe3 Fe4 51.41(5) . . ?
S4 Fe3 Fe4 51.75(5) . . ?
S4 Fe3 S3 102.76(7) . . ?
N3 Fe3 Fe4 100.67(15) . . ?
N3 Fe3 S3 91.63(16) . . ?
N3 Fe3 S4 95.03(16) . . ?
N3 Fe3 C45 143.4(2) . . ?
N3 Fe3 C47 99.8(3) . . ?
N3 Fe3 C48 82.8(2) . . ?
N3 Fe3 C46 139.7(2) . . ?
N3 Fe3 C49 104.2(3) . . ?
C45 Fe3 Fe4 111.97(19) . . ?
C45 Fe3 S3 121.47(19) . . ?
C45 Fe3 S4 92.50(19) . . ?
C45 Fe3 C48 64.8(3) . . ?
C47 Fe3 Fe4 139.8(2) . . ?
C47 Fe3 S3 93.89(19) . . ?
C47 Fe3 S4 157.4(2) . . ?
C47 Fe3 C45 65.5(3) . . ?
C47 Fe3 C48 38.4(3) . . ?
C47 Fe3 C46 40.0(3) . . ?
C47 Fe3 C49 65.3(3) . . ?
C48 Fe3 Fe4 176.5(2) . . ?
C48 Fe3 S3 128.7(2) . . ?
C48 Fe3 S4 128.5(2) . . ?
C46 Fe3 Fe4 111.84(19) . . ?
C46 Fe3 S3 90.64(19) . . ?
C46 Fe3 S4 123.5(2) . . ?
C46 Fe3 C45 38.1(2) . . ?
C46 Fe3 C48 64.9(3) . . ?
C49 Fe3 Fe4 139.7(2) . . ?
C49 Fe3 S3 155.5(2) . . ?
C49 Fe3 S4 94.5(2) . . ?
C49 Fe3 C45 39.4(3) . . ?
C49 Fe3 C48 38.5(3) . . ?
C49 Fe3 C46 65.2(3) . . ?
Fe2 S1 Fe1 76.94(6) . . ?
C21 S1 Fe2 117.1(2) . . ?
C21 S1 Fe1 109.1(2) . . ?
Fe4 S3 Fe3 77.04(6) . . ?
C65 S3 Fe4 115.4(2) . . ?
C65 S3 Fe3 113.0(2) . . ?
Fe1 S2 Fe2 76.96(6) . . ?
C23 S2 Fe2 109.8(2) . . ?
C23 S2 Fe1 114.8(3) . . ?
Fe3 S4 Fe4 76.85(6) . . ?
C67 S4 Fe4 114.8(2) . . ?
C67 S4 Fe3 111.6(2) . . ?
F6 P2 C69 88.6(3) . . ?
F9 P2 F6 90.0(3) . . ?
F9 P2 F7 176.4(3) . . ?
F9 P2 C69 89.1(3) . . ?
F7 P2 F6 88.5(3) . . ?
F7 P2 C69 87.6(3) . . ?
F8 P2 F6 176.6(3) . . ?
F8 P2 F9 90.7(3) . . ?
F8 P2 F7 90.6(3) . . ?
F8 P2 F10 91.7(3) . . ?
F8 P2 C69 88.1(3) . . ?
F10 P2 F6 91.6(3) . . ?
F10 P2 F9 91.7(3) . . ?
F10 P2 F7 91.5(3) . . ?
F10 P2 C69 179.1(3) . . ?
F2 P1 F5 90.9(3) . . ?
F2 P1 F1 88.9(3) . . ?
F2 P1 C25 87.4(3) . . ?
F5 P1 F1 91.4(3) . . ?
F5 P1 C25 178.1(3) . . ?
F1 P1 C25 87.9(3) . . ?
F4 P1 F2 177.3(3) . . ?
F4 P1 F5 91.8(3) . . ?
F4 P1 F1 91.3(4) . . ?
F4 P1 F3 90.1(4) . . ?
F4 P1 C25 90.0(3) . . ?
F3 P1 F2 89.6(4) . . ?
F3 P1 F5 92.2(3) . . ?
F3 P1 F1 176.1(3) . . ?
F3 P1 C25 88.5(3) . . ?
C70 N4 B2 172.4(6) . . ?
C26 N2 B1 173.5(5) . . ?
C25 N1 Fe1 166.4(5) . . ?
C69 N3 Fe3 165.8(5) . . ?
C40 C39 C44 115.4(6) . . ?
C40 C39 B1 125.0(6) . . ?
C44 C39 B1 119.7(5) . . ?
N2 C26 Fe2 170.6(5) . . ?
C84 C83 B2 123.3(5) . . ?
C88 C83 C84 115.8(5) . . ?
C88 C83 B2 120.9(5) . . ?
C1 C2 Fe1 70.1(3) . . ?
C1 C2 C3 107.1(6) . . ?
C1 C2 C7 128.4(7) . . ?
C3 C2 Fe1 70.4(4) . . ?
C3 C2 C7 123.6(6) . . ?
C7 C2 Fe1 132.6(5) . . ?
C5 C4 Fe1 69.1(4) . . ?
C5 C4 C3 108.8(6) . . ?
C5 C4 C9 125.6(6) . . ?
C3 C4 Fe1 70.1(4) . . ?
C3 C4 C9 125.5(6) . . ?
C9 C4 Fe1 129.1(4) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 C83 121.5(6) . . ?
C85 C84 H84 119.2 . . ?
C38 C33 C34 115.1(6) . . ?
C38 C33 B1 122.5(5) . . ?
C34 C33 B1 122.4(6) . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.1(6) . . ?
C41 C40 H40 118.9 . . ?
C46 C45 Fe3 70.8(4) . . ?
C46 C45 C49 108.2(6) . . ?
C46 C45 C50 127.8(7) . . ?
C49 C45 Fe3 69.9(4) . . ?
C49 C45 C50 123.5(6) . . ?
C50 C45 Fe3 130.6(5) . . ?
C48 C47 Fe3 72.7(4) . . ?
C48 C47 C46 107.8(6) . . ?
C48 C47 C52 127.3(7) . . ?
C46 C47 Fe3 71.4(4) . . ?
C46 C47 C52 124.8(6) . . ?
C52 C47 Fe3 124.2(5) . . ?
C33 C38 H38 118.4 . . ?
C33 C38 C37 123.1(6) . . ?
C37 C38 H38 118.4 . . ?
C55 C56 Fe4 73.5(4) . . ?
C55 C56 C57 108.1(6) . . ?
C55 C56 C61 126.9(6) . . ?
C57 C56 Fe4 68.2(3) . . ?
C57 C56 C61 124.6(7) . . ?
C61 C56 Fe4 129.6(5) . . ?
C83 C88 H88 118.9 . . ?
C87 C88 C83 122.2(6) . . ?
C87 C88 H88 118.9 . . ?
C58 C59 Fe4 68.3(3) . . ?
C58 C59 C64 124.6(6) . . ?
C55 C59 Fe4 73.0(4) . . ?
C55 C59 C58 108.6(6) . . ?
C55 C59 C64 126.6(6) . . ?
C64 C59 Fe4 129.3(4) . . ?
C78 C77 B2 122.2(5) . . ?
C82 C77 C78 115.8(6) . . ?
C82 C77 B2 121.8(5) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 H72 118.8 . . ?
C73 C72 C71 122.5(7) . . ?
C4 C5 Fe1 72.1(4) . . ?
C4 C5 C1 106.7(6) . . ?
C4 C5 C10 126.6(6) . . ?
C1 C5 Fe1 70.9(4) . . ?
C1 C5 C10 126.3(6) . . ?
C10 C5 Fe1 127.4(4) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C80 C79 C78 120.6(6) . . ?
C39 C44 H44 118.9 . . ?
C43 C44 C39 122.2(6) . . ?
C43 C44 H44 118.9 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 122.0(6) . . ?
C79 C78 H78 119.0 . . ?
C2 C1 Fe1 71.2(4) . . ?
C2 C1 C5 109.3(6) . . ?
C2 C1 C6 126.4(6) . . ?
C5 C1 Fe1 69.7(4) . . ?
C5 C1 C6 123.8(7) . . ?
C6 C1 Fe1 131.8(5) . . ?
C27 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C31 C32 C27 123.6(7) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
C72 C71 C76 114.7(6) . . ?
C72 C71 B2 123.1(6) . . ?
C76 C71 B2 122.0(6) . . ?
C85 C86 H86 120.7 . . ?
C85 C86 C87 118.5(6) . . ?
C87 C86 H86 120.7 . . ?
C2 C3 Fe1 70.7(3) . . ?
C2 C3 C8 126.6(7) . . ?
C4 C3 Fe1 71.1(4) . . ?
C4 C3 C2 108.0(6) . . ?
C4 C3 C8 125.1(7) . . ?
C8 C3 Fe1 128.0(5) . . ?
C17 C12 Fe2 130.0(5) . . ?
C11 C12 Fe2 72.2(4) . . ?
C11 C12 C17 124.8(6) . . ?
C13 C12 Fe2 69.3(4) . . ?
C13 C12 C17 126.2(6) . . ?
C13 C12 C11 108.5(6) . . ?
C32 C27 B1 122.0(6) . . ?
C28 C27 C32 114.8(6) . . ?
C28 C27 B1 122.9(6) . . ?
S1 C21 H21A 109.2 . . ?
S1 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 S1 112.0(5) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C71 C76 H76 118.6 . . ?
C75 C76 C71 122.9(7) . . ?
C75 C76 H76 118.6 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(6) . . ?
C42 C43 H43 119.5 . . ?
C59 C58 Fe4 73.3(4) . . ?
C59 C58 C57 108.3(6) . . ?
C59 C58 C63 127.0(6) . . ?
C57 C58 Fe4 70.2(4) . . ?
C57 C58 C63 124.3(6) . . ?
C63 C58 Fe4 128.4(4) . . ?
C56 C55 Fe4 69.1(4) . . ?
C56 C55 C59 108.2(6) . . ?
C56 C55 C60 126.0(6) . . ?
C59 C55 Fe4 69.6(3) . . ?
C59 C55 C60 124.0(6) . . ?
C60 C55 Fe4 139.1(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(6) . . ?
C42 C41 H41 119.6 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C70 Fe4 172.0(5) . . ?
C47 C48 Fe3 68.9(4) . . ?
C47 C48 C49 108.8(6) . . ?
C47 C48 C53 126.6(7) . . ?
C49 C48 Fe3 70.0(4) . . ?
C49 C48 C53 124.4(7) . . ?
C53 C48 Fe3 130.5(5) . . ?
C79 C80 H80 120.3 . . ?
C79 C80 C81 119.4(6) . . ?
C81 C80 H80 120.3 . . ?
C56 C57 Fe4 72.4(4) . . ?
C56 C57 C62 125.4(7) . . ?
C58 C57 Fe4 70.5(4) . . ?
C58 C57 C56 107.0(6) . . ?
C58 C57 C62 126.7(7) . . ?
C62 C57 Fe4 131.4(5) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.1(7) . . ?
C30 C31 H31 120.0 . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.7(6) . . ?
C86 C85 H85 119.2 . . ?
C45 C46 Fe3 71.1(4) . . ?
C45 C46 C47 107.5(6) . . ?
C45 C46 C51 128.5(7) . . ?
C47 C46 Fe3 68.6(4) . . ?
C47 C46 C51 123.6(6) . . ?
C51 C46 Fe3 131.4(5) . . ?
S3 C65 H65A 109.4 . . ?
S3 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 S3 111.2(5) . . ?
C66 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C12 C11 Fe2 69.8(3) . . ?
C12 C11 C16 123.7(6) . . ?
C15 C11 Fe2 69.1(3) . . ?
C15 C11 C12 106.5(6) . . ?
C15 C11 C16 128.7(6) . . ?
C16 C11 Fe2 135.4(5) . . ?
C20 C15 Fe2 129.7(5) . . ?
C11 C15 Fe2 73.4(4) . . ?
C11 C15 C20 126.3(6) . . ?
C11 C15 C14 109.3(6) . . ?
C14 C15 Fe2 68.2(3) . . ?
C14 C15 C20 124.1(6) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 C76 120.6(7) . . ?
C74 C75 H75 119.7 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.9(7) . . ?
C28 C29 H29 119.6 . . ?
C77 C82 H82 118.5 . . ?
C77 C82 C81 122.9(6) . . ?
C81 C82 H82 118.5 . . ?
C31 C30 H30 120.6 . . ?
C29 C30 C31 118.8(7) . . ?
C29 C30 H30 120.6 . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.5(7) . . ?
C35 C34 H34 118.8 . . ?
C80 C81 C82 119.2(6) . . ?
C80 C81 H81 120.4 . . ?
C82 C81 H81 120.4 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.5(7) . . ?
C36 C37 H37 120.2 . . ?
S4 C67 H67A 109.4 . . ?
S4 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 S4 111.2(5) . . ?
C68 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
C45 C49 Fe3 70.7(4) . . ?
C45 C49 C54 124.8(7) . . ?
C48 C49 Fe3 71.5(4) . . ?
C48 C49 C45 107.4(6) . . ?
C48 C49 C54 127.6(7) . . ?
C54 C49 Fe3 126.8(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C27 C28 C29 121.7(7) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C15 C14 Fe2 73.0(4) . . ?
C15 C14 C19 126.7(6) . . ?
C19 C14 Fe2 127.4(5) . . ?
C13 C14 Fe2 72.5(4) . . ?
C13 C14 C15 108.3(6) . . ?
C13 C14 C19 124.4(6) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S2 C23 H23A 109.1 . . ?
S2 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 S2 112.5(5) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(7) . . ?
C74 C73 H73 119.6 . . ?
N4 B2 C83 107.0(5) . . ?
N4 B2 C77 105.9(5) . . ?
C83 B2 C77 107.9(5) . . ?
C71 B2 N4 104.9(5) . . ?
C71 B2 C83 114.7(5) . . ?
C71 B2 C77 115.6(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(7) . . ?
C36 C35 H35 119.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C88 C87 C86 120.2(6) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C75 C74 H74 120.8 . . ?
C73 C74 C75 118.5(6) . . ?
C73 C74 H74 120.8 . . ?
N3 C69 P2 173.1(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C37 C36 H36 120.6 . . ?
C35 C36 C37 118.8(6) . . ?
C35 C36 H36 120.6 . . ?
C43 C42 C41 118.2(6) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
N1 C25 P1 169.3(6) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N2 B1 C39 106.9(5) . . ?
N2 B1 C33 107.0(5) . . ?
N2 B1 C27 103.3(5) . . ?
C39 B1 C33 110.1(5) . . ?
C39 B1 C27 114.2(5) . . ?
C27 B1 C33 114.4(5) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C12 C13 Fe2 72.2(4) . . ?
C12 C13 C18 125.4(7) . . ?
C14 C13 Fe2 68.8(4) . . ?
C14 C13 C12 107.3(6) . . ?
C14 C13 C18 127.0(7) . . ?
C18 C13 Fe2 129.2(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

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
Fe2 S1 C21 C22 88.2(5) . . . . ?
Fe2 S2 C23 C24 175.0(5) . . . . ?
Fe2 C12 C11 C15 59.6(4) . . . . ?
Fe2 C12 C11 C16 -131.7(6) . . . . ?
Fe2 C12 C13 C14 -60.1(4) . . . . ?
Fe2 C12 C13 C18 125.9(7) . . . . ?
Fe2 C11 C15 C20 -127.4(7) . . . . ?
Fe2 C11 C15 C14 59.0(4) . . . . ?
Fe2 C15 C14 C19 -124.3(7) . . . . ?
Fe2 C15 C14 C13 64.4(4) . . . . ?
Fe2 C14 C13 C12 62.3(4) . . . . ?
Fe2 C14 C13 C18 -123.9(7) . . . . ?
Fe1 S1 C21 C22 173.0(4) . . . . ?
Fe1 S2 C23 C24 90.6(6) . . . . ?
Fe1 N1 C25 P1 8(6) . . . . ?
Fe1 C2 C1 C5 59.5(4) . . . . ?
Fe1 C2 C1 C6 -128.5(7) . . . . ?
Fe1 C2 C3 C4 -61.7(4) . . . . ?
Fe1 C2 C3 C8 123.6(7) . . . . ?
Fe1 C4 C5 C1 -62.9(4) . . . . ?
Fe1 C4 C5 C10 123.7(7) . . . . ?
Fe1 C4 C3 C2 61.4(4) . . . . ?
Fe1 C4 C3 C8 -123.7(7) . . . . ?
Fe1 C5 C1 C2 -60.4(4) . . . . ?
Fe1 C5 C1 C6 127.4(6) . . . . ?
Fe4 S3 C65 C66 86.0(5) . . . . ?
Fe4 S4 C67 C68 -82.9(5) . . . . ?
Fe4 C56 C55 C59 58.8(4) . . . . ?
Fe4 C56 C55 C60 -136.3(7) . . . . ?
Fe4 C56 C57 C58 -62.4(4) . . . . ?
Fe4 C56 C57 C62 128.7(7) . . . . ?
Fe4 C59 C58 C57 61.9(4) . . . . ?
Fe4 C59 C58 C63 -125.8(7) . . . . ?
Fe4 C59 C55 C56 -58.5(4) . . . . ?
Fe4 C59 C55 C60 136.2(6) . . . . ?
Fe4 C58 C57 C56 63.6(4) . . . . ?
Fe4 C58 C57 C62 -127.6(6) . . . . ?
Fe3 S3 C65 C66 172.1(4) . . . . ?
Fe3 S4 C67 C68 -168.0(4) . . . . ?
Fe3 C45 C46 C47 -59.1(4) . . . . ?
Fe3 C45 C46 C51 128.4(7) . . . . ?
Fe3 C45 C49 C48 62.5(5) . . . . ?
Fe3 C45 C49 C54 -122.0(7) . . . . ?
Fe3 C47 C48 C49 -58.8(5) . . . . ?
Fe3 C47 C48 C53 125.5(7) . . . . ?
Fe3 C47 C46 C45 60.7(4) . . . . ?
Fe3 C47 C46 C51 -126.4(6) . . . . ?
Fe3 C48 C49 C45 -61.9(4) . . . . ?
Fe3 C48 C49 C54 122.7(7) . . . . ?
F2 P1 C25 N1 7(3) . . . . ?
F1 P1 C25 N1 -82(3) . . . . ?
C39 C40 C41 C42 -0.2(10) . . . . ?
C39 C44 C43 C42 -0.5(9) . . . . ?
C83 C84 C85 C86 -0.3(10) . . . . ?
C83 C88 C87 C86 1.1(9) . . . . ?
C4 C5 C1 Fe1 63.6(4) . . . . ?
C4 C5 C1 C2 3.2(7) . . . . ?
C4 C5 C1 C6 -169.0(6) . . . . ?
C84 C83 C88 C87 -1.8(8) . . . . ?
C84 C83 B2 N4 139.4(5) . . . . ?
C84 C83 B2 C77 -107.0(6) . . . . ?
C84 C83 B2 C71 23.4(8) . . . . ?
C33 C38 C37 C36 -1.3(10) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C40 C39 C44 C43 3.6(8) . . . . ?
C40 C39 B1 N2 -135.5(6) . . . . ?
C40 C39 B1 C33 108.6(6) . . . . ?
C40 C39 B1 C27 -21.8(8) . . . . ?
C40 C41 C42 C43 3.4(9) . . . . ?
F4 P1 C25 N1 -173(3) . . . . ?
F3 P1 C25 N1 97(3) . . . . ?
C47 C48 C49 Fe3 58.1(5) . . . . ?
C47 C48 C49 C45 -3.9(8) . . . . ?
C47 C48 C49 C54 -179.2(6) . . . . ?
C38 C33 C34 C35 2.5(9) . . . . ?
C38 C33 B1 N2 -28.4(8) . . . . ?
C38 C33 B1 C39 87.5(7) . . . . ?
C38 C33 B1 C27 -142.2(6) . . . . ?
C38 C37 C36 C35 2.2(10) . . . . ?
C88 C83 C84 C85 1.3(9) . . . . ?
C88 C83 B2 N4 -43.1(7) . . . . ?
C88 C83 B2 C77 70.5(7) . . . . ?
C88 C83 B2 C71 -159.0(5) . . . . ?
C59 C58 C57 Fe4 -63.9(4) . . . . ?
C59 C58 C57 C56 -0.3(7) . . . . ?
C59 C58 C57 C62 168.5(6) . . . . ?
C77 C82 C81 C80 -1.9(10) . . . . ?
C72 C71 C76 C75 0.4(9) . . . . ?
C72 C71 B2 N4 -81.8(7) . . . . ?
C72 C71 B2 C83 35.4(8) . . . . ?
C72 C71 B2 C77 162.0(5) . . . . ?
C72 C73 C74 C75 0.9(10) . . . . ?
C5 C4 C3 Fe1 -58.5(4) . . . . ?
C5 C4 C3 C2 3.0(7) . . . . ?
C5 C4 C3 C8 177.8(6) . . . . ?
C79 C80 C81 C82 0.1(10) . . . . ?
C44 C39 C40 C41 -3.2(9) . . . . ?
C44 C39 B1 N2 45.9(7) . . . . ?
C44 C39 B1 C33 -70.1(7) . . . . ?
C44 C39 B1 C27 159.5(5) . . . . ?
C44 C43 C42 C41 -3.1(9) . . . . ?
C20 C15 C14 Fe2 124.1(6) . . . . ?
C20 C15 C14 C19 -0.2(11) . . . . ?
C20 C15 C14 C13 -171.6(6) . . . . ?
C78 C77 C82 C81 3.1(9) . . . . ?
C78 C77 B2 N4 -153.2(5) . . . . ?
C78 C77 B2 C83 92.5(7) . . . . ?
C78 C77 B2 C71 -37.5(8) . . . . ?
C78 C79 C80 C81 0.3(10) . . . . ?
C1 C2 C3 Fe1 60.8(4) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C1 C2 C3 C8 -175.7(6) . . . . ?
C32 C27 C28 C29 -0.9(9) . . . . ?
C32 C27 B1 N2 78.1(7) . . . . ?
C32 C27 B1 C39 -37.6(8) . . . . ?
C32 C27 B1 C33 -165.9(5) . . . . ?
C32 C31 C30 C29 1.0(10) . . . . ?
C17 C12 C11 Fe2 126.8(6) . . . . ?
C17 C12 C11 C15 -173.6(6) . . . . ?
C17 C12 C11 C16 -4.9(10) . . . . ?
C17 C12 C13 Fe2 -125.1(6) . . . . ?
C17 C12 C13 C14 174.8(6) . . . . ?
C17 C12 C13 C18 0.8(11) . . . . ?
C71 C72 C73 C74 0.9(10) . . . . ?
C71 C76 C75 C74 1.3(10) . . . . ?
C3 C2 C1 Fe1 -61.0(4) . . . . ?
C3 C2 C1 C5 -1.4(7) . . . . ?
C3 C2 C1 C6 170.5(6) . . . . ?
C3 C4 C5 Fe1 59.1(4) . . . . ?
C3 C4 C5 C1 -3.8(7) . . . . ?
C3 C4 C5 C10 -177.2(6) . . . . ?
C12 C11 C15 Fe2 -60.0(4) . . . . ?
C12 C11 C15 C20 172.6(6) . . . . ?
C12 C11 C15 C14 -1.1(7) . . . . ?
C27 C32 C31 C30 -1.4(10) . . . . ?
C76 C71 B2 N4 92.9(6) . . . . ?
C76 C71 B2 C83 -150.0(5) . . . . ?
C76 C71 B2 C77 -23.4(8) . . . . ?
C76 C75 C74 C73 -1.9(10) . . . . ?
C58 C59 C55 Fe4 59.3(4) . . . . ?
C58 C59 C55 C56 0.8(7) . . . . ?
C58 C59 C55 C60 -164.5(6) . . . . ?
C55 C56 C57 Fe4 63.2(5) . . . . ?
C55 C56 C57 C58 0.8(7) . . . . ?
C55 C56 C57 C62 -168.1(6) . . . . ?
C55 C59 C58 Fe4 -62.3(4) . . . . ?
C55 C59 C58 C57 -0.4(7) . . . . ?
C55 C59 C58 C63 171.9(6) . . . . ?
C10 C5 C1 Fe1 -122.9(6) . . . . ?
C10 C5 C1 C2 176.7(6) . . . . ?
C10 C5 C1 C6 4.5(10) . . . . ?
C48 C47 C46 Fe3 -64.1(5) . . . . ?
C48 C47 C46 C45 -3.4(7) . . . . ?
C48 C47 C46 C51 169.5(6) . . . . ?
C80 C79 C78 C77 1.1(10) . . . . ?
C57 C56 C55 Fe4 -59.8(4) . . . . ?
C57 C56 C55 C59 -1.0(7) . . . . ?
C57 C56 C55 C60 163.9(6) . . . . ?
C31 C32 C27 C28 1.3(9) . . . . ?
C31 C32 C27 B1 -173.1(6) . . . . ?
C85 C86 C87 C88 0.0(10) . . . . ?
C46 C45 C49 Fe3 -60.8(4) . . . . ?
C46 C45 C49 C48 1.7(7) . . . . ?
C46 C45 C49 C54 177.2(6) . . . . ?
C46 C47 C48 Fe3 63.3(4) . . . . ?
C46 C47 C48 C49 4.5(7) . . . . ?
C46 C47 C48 C53 -171.2(6) . . . . ?
C11 C12 C13 Fe2 61.9(4) . . . . ?
C11 C12 C13 C14 1.8(7) . . . . ?
C11 C12 C13 C18 -172.2(6) . . . . ?
C11 C15 C14 Fe2 -62.2(5) . . . . ?
C11 C15 C14 C19 173.5(6) . . . . ?
C11 C15 C14 C13 2.2(7) . . . . ?
C15 C14 C13 Fe2 -64.7(4) . . . . ?
C15 C14 C13 C12 -2.4(7) . . . . ?
C15 C14 C13 C18 171.4(6) . . . . ?
C82 C77 C78 C79 -2.7(9) . . . . ?
C82 C77 B2 N4 32.2(7) . . . . ?
C82 C77 B2 C83 -82.1(7) . . . . ?
C82 C77 B2 C71 148.0(6) . . . . ?
C30 C29 C28 C27 0.6(10) . . . . ?
C34 C33 C38 C37 -1.0(9) . . . . ?
C34 C33 B1 N2 154.5(5) . . . . ?
C34 C33 B1 C39 -89.6(7) . . . . ?
C34 C33 B1 C27 40.7(8) . . . . ?
C34 C35 C36 C37 -0.7(10) . . . . ?
C49 C45 C46 Fe3 60.2(4) . . . . ?
C49 C45 C46 C47 1.0(7) . . . . ?
C49 C45 C46 C51 -171.4(6) . . . . ?
C28 C27 B1 N2 -95.8(6) . . . . ?
C28 C27 B1 C39 148.4(6) . . . . ?
C28 C27 B1 C33 20.2(8) . . . . ?
C28 C29 C30 C31 -0.6(10) . . . . ?
C64 C59 C58 Fe4 123.7(6) . . . . ?
C64 C59 C58 C57 -174.4(6) . . . . ?
C64 C59 C58 C63 -2.1(10) . . . . ?
C64 C59 C55 Fe4 -126.8(6) . . . . ?
C64 C59 C55 C56 174.8(6) . . . . ?
C64 C59 C55 C60 9.5(10) . . . . ?
C50 C45 C46 Fe3 -127.1(7) . . . . ?
C50 C45 C46 C47 173.8(6) . . . . ?
C50 C45 C46 C51 1.3(11) . . . . ?
C50 C45 C49 Fe3 126.1(6) . . . . ?
C50 C45 C49 C48 -171.4(6) . . . . ?
C50 C45 C49 C54 4.1(10) . . . . ?
C19 C14 C13 Fe2 123.7(6) . . . . ?
C19 C14 C13 C12 -174.0(6) . . . . ?
C19 C14 C13 C18 -0.2(11) . . . . ?
C73 C72 C71 C76 -1.5(9) . . . . ?
C73 C72 C71 B2 173.5(5) . . . . ?
B2 C83 C84 C85 179.0(6) . . . . ?
B2 C83 C88 C87 -179.5(5) . . . . ?
B2 C77 C78 C79 -177.5(6) . . . . ?
B2 C77 C82 C81 178.0(6) . . . . ?
B2 C71 C76 C75 -174.6(6) . . . . ?
C52 C47 C48 Fe3 -120.2(7) . . . . ?
C52 C47 C48 C49 -179.0(6) . . . . ?
C52 C47 C48 C53 5.3(11) . . . . ?
C52 C47 C46 Fe3 119.2(6) . . . . ?
C52 C47 C46 C45 179.9(6) . . . . ?
C52 C47 C46 C51 -7.1(10) . . . . ?
C87 C86 C85 C84 -0.4(10) . . . . ?
C7 C2 C1 Fe1 129.2(7) . . . . ?
C7 C2 C1 C5 -171.3(6) . . . . ?
C7 C2 C1 C6 0.7(11) . . . . ?
C7 C2 C3 Fe1 -128.7(6) . . . . ?
C7 C2 C3 C4 169.5(6) . . . . ?
C7 C2 C3 C8 -5.2(11) . . . . ?
C63 C58 C57 Fe4 123.6(6) . . . . ?
C63 C58 C57 C56 -172.8(6) . . . . ?
C63 C58 C57 C62 -4.1(10) . . . . ?
C9 C4 C5 Fe1 -123.9(6) . . . . ?
C9 C4 C5 C1 173.2(6) . . . . ?
C9 C4 C5 C10 -0.2(10) . . . . ?
C9 C4 C3 Fe1 124.5(6) . . . . ?
C9 C4 C3 C2 -174.1(6) . . . . ?
C9 C4 C3 C8 0.8(10) . . . . ?
C16 C11 C15 Fe2 132.0(7) . . . . ?
C16 C11 C15 C20 4.6(11) . . . . ?
C16 C11 C15 C14 -169.0(6) . . . . ?
C61 C56 C55 Fe4 127.5(7) . . . . ?
C61 C56 C55 C59 -173.7(6) . . . . ?
C61 C56 C55 C60 -8.8(11) . . . . ?
C61 C56 C57 Fe4 -123.9(6) . . . . ?
C61 C56 C57 C58 173.7(6) . . . . ?
C61 C56 C57 C62 4.8(10) . . . . ?
B1 C39 C40 C41 178.1(6) . . . . ?
B1 C39 C44 C43 -177.7(5) . . . . ?
B1 C33 C38 C37 -178.2(6) . . . . ?
B1 C33 C34 C35 179.7(6) . . . . ?
B1 C27 C28 C29 173.5(6) . . . . ?
C13 C12 C11 Fe2 -60.0(4) . . . . ?
C13 C12 C11 C15 -0.5(7) . . . . ?
C13 C12 C11 C16 168.3(6) . . . . ?
C53 C48 C49 Fe3 -126.1(7) . . . . ?
C53 C48 C49 C45 172.0(6) . . . . ?
C53 C48 C49 C54 -3.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.979(14)
2 0.021(14)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2083465'
loop_
_audit_author_name
_audit_author_address
XUSUNLIN
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H49 F5 Fe2 N2 P S2 Si, F6 P'
_chemical_formula_sum            'C29 H48 F11 Fe2 N2 P2 S2 Si'
_chemical_formula_weight         899.54
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.0907(10)
_cell_length_b                   15.7948(9)
_cell_length_c                   32.7765(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8847.8(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      25.512
_cell_measurement_theta_min      2.151
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1356 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.8887.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40160
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4966
_reflns_number_total             7855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         7855
_refine_ls_number_restraints     361
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.025
_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)+(0.0754P)²+24.0053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C25 \\sim C23-C24
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F9 \\sim F13 \\sim F12 \\sim F8 \\sim F17 \\sim F16 \\sim F6 \\sim F7 \\sim F14
\\sim F15 \\sim F10 \\sim F11: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C2, C1, C3, C5, C4, C6, C7, C10, C8, C9, C31, C35, C32, C34, C33, C40, C36,
 C39, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(F10)=Sof(F12)=Sof(F9)=Sof(F16)=Sof(F14)=Sof(F7)=1-FVAR(2)
 Sof(F6)=Sof(F13)=Sof(F8)=Sof(F17)=Sof(F11)=Sof(F15)=FVAR(2)
 Sof(C31)=Sof(C35)=Sof(C32)=Sof(C34)=Sof(C33)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=1-FVAR(3)
 Sof(C2)=Sof(C1)=Sof(C3)=Sof(C5)=Sof(C4)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C23(H23C,H23D)
6.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C16(H16A,H16B,
 H16C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C6(H6A,H6B,H6C), C30(H30A,
 H30B,H30C), C7(H7A,H7B,H7C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C),
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C25(H25A,H25B,H25C),
 C24(H24A,H24B,H24C), C40(H40A,H40B,H40C), C36(H36A,H36B,H36C), C39(H39A,H39B,
 H39C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe2 Fe 0.48336(4) 0.71595(5) 0.38197(2) 0.0368(2) Uani 1 1 d . . . . .
Fe1 Fe 0.51013(4) 0.60375(5) 0.31960(2) 0.0357(2) Uani 1 1 d . . . . .
S1 S 0.46512(7) 0.73511(8) 0.31566(4) 0.0354(3) Uani 1 1 d . . . . .
S2 S 0.51581(9) 0.58059(9) 0.38641(5) 0.0486(4) Uani 1 1 d . . . . .
P1 P 0.25404(10) 0.47842(10) 0.28995(6) 0.0535(4) Uani 1 1 d . . . . .
Si1 Si 0.20997(13) 0.68696(18) 0.40856(7) 0.0846(8) Uani 1 1 d . . . . .
P2 P 0.58745(18) 0.2180(3) 0.39983(11) 0.1414(15) Uani 1 1 d . . . . .
F4 F 0.2989(2) 0.3933(2) 0.28107(13) 0.0767(12) Uani 1 1 d . . . . .
F5 F 0.1736(2) 0.4386(2) 0.27586(14) 0.0823(13) Uani 1 1 d . . . . .
F2 F 0.2388(2) 0.4482(3) 0.33537(13) 0.0828(13) Uani 1 1 d . . . . .
N1 N 0.4069(3) 0.5579(3) 0.31482(14) 0.0386(11) Uani 1 1 d . . . . .
F3 F 0.2127(2) 0.5654(2) 0.3005(2) 0.115(2) Uani 1 1 d . . . . .
N2 N 0.3138(3) 0.6843(4) 0.39902(15) 0.0592(15) Uani 1 1 d . . . . .
F1 F 0.2727(3) 0.5113(4) 0.24590(14) 0.117(2) Uani 1 1 d . . . . .
C26 C 0.3481(3) 0.5273(3) 0.30678(17) 0.0406(13) Uani 1 1 d . . . . .
C27 C 0.3799(4) 0.6936(4) 0.39078(16) 0.0458(14) Uani 1 1 d . . . . .
C21 C 0.3618(3) 0.7432(3) 0.30217(17) 0.0419(13) Uani 1 1 d . . . . .
H21A H 0.332463 0.697536 0.316113 0.050 Uiso 1 1 calc R U . . .
H21B H 0.341147 0.798061 0.311984 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4660(3) 0.8141(4) 0.4260(2) 0.0536(16) Uani 1 1 d . . . . .
C12 C 0.5868(3) 0.7513(4) 0.41660(18) 0.0474(14) Uani 1 1 d . . . . .
C2 C 0.5990(10) 0.6380(11) 0.2745(6) 0.042(4) Uani 0.64(2) 1 d . U P A 1
C15 C 0.5002(4) 0.8489(4) 0.3904(2) 0.0576(17) Uani 1 1 d . . . . .
C11 C 0.5751(3) 0.8117(4) 0.38494(19) 0.0497(15) Uani 1 1 d . . . . .
C13 C 0.5181(4) 0.7511(4) 0.44161(18) 0.0517(15) Uani 1 1 d . . . . .
C1 C 0.6338(14) 0.5917(14) 0.3083(6) 0.044(4) Uani 0.64(2) 1 d . U P A 1
C17 C 0.6592(4) 0.7027(5) 0.4265(2) 0.069(2) Uani 1 1 d . . . . .
H17A H 0.646187 0.642599 0.429609 0.103 Uiso 1 1 calc R U . . .
H17B H 0.681664 0.724067 0.451980 0.103 Uiso 1 1 calc R U . . .
H17C H 0.697198 0.709468 0.404348 0.103 Uiso 1 1 calc R U . . .
C22 C 0.3486(4) 0.7366(4) 0.25727(19) 0.0586(17) Uani 1 1 d . . . . .
H22A H 0.382535 0.776994 0.243069 0.088 Uiso 1 1 calc R U . . .
H22B H 0.293774 0.749371 0.251107 0.088 Uiso 1 1 calc R U . . .
H22C H 0.360887 0.678983 0.248148 0.088 Uiso 1 1 calc R U . . .
C3 C 0.5426(8) 0.5824(8) 0.2567(3) 0.031(3) Uani 0.64(2) 1 d . U P A 1
C5 C 0.6024(11) 0.5100(10) 0.3077(5) 0.051(4) Uani 0.64(2) 1 d . U P A 1
C4 C 0.5445(7) 0.5033(7) 0.2770(5) 0.038(3) Uani 0.64(2) 1 d . U P A 1
C18 C 0.5058(5) 0.7008(6) 0.47988(19) 0.080(2) Uani 1 1 d . . . . .
H18A H 0.451230 0.681929 0.481275 0.120 Uiso 1 1 calc R U . . .
H18B H 0.517612 0.736266 0.503640 0.120 Uiso 1 1 calc R U . . .
H18C H 0.540478 0.651435 0.479753 0.120 Uiso 1 1 calc R U . . .
F6 F 0.6527(10) 0.2476(11) 0.3657(5) 0.152(5) Uani 0.619(8) 1 d . U P B 1
C16 C 0.6332(5) 0.8433(5) 0.3552(2) 0.076(2) Uani 1 1 d . . . . .
H16A H 0.680789 0.808896 0.356923 0.114 Uiso 1 1 calc R U . . .
H16B H 0.645815 0.902422 0.361406 0.114 Uiso 1 1 calc R U . . .
H16C H 0.611416 0.839452 0.327621 0.114 Uiso 1 1 calc R U . . .
F13 F 0.5454(11) 0.2409(12) 0.3594(4) 0.139(5) Uani 0.619(8) 1 d . U P B 1
F8 F 0.5058(6) 0.2047(10) 0.4216(4) 0.132(4) Uani 0.619(8) 1 d . U P B 1
C19 C 0.3925(4) 0.8443(5) 0.4467(3) 0.085(3) Uani 1 1 d . . . . .
H19A H 0.356083 0.866402 0.426185 0.127 Uiso 1 1 calc R U . . .
H19B H 0.405585 0.889267 0.466138 0.127 Uiso 1 1 calc R U . . .
H19C H 0.368017 0.797022 0.461219 0.127 Uiso 1 1 calc R U . . .
C20 C 0.4674(5) 0.9197(4) 0.3655(3) 0.087(2) Uani 1 1 d . . . . .
H20A H 0.484315 0.913322 0.337039 0.130 Uiso 1 1 calc R U . . .
H20B H 0.486369 0.973851 0.376179 0.130 Uiso 1 1 calc R U . . .
H20C H 0.410179 0.918284 0.366768 0.130 Uiso 1 1 calc R U . . .
C6 C 0.7044(11) 0.6207(14) 0.3295(6) 0.082(6) Uani 0.64(2) 1 d . U P A 1
H6A H 0.749877 0.589240 0.319347 0.123 Uiso 0.64(2) 1 calc R U P A 1
H6B H 0.698655 0.610895 0.358865 0.123 Uiso 0.64(2) 1 calc R U P A 1
H6C H 0.712007 0.681298 0.324449 0.123 Uiso 0.64(2) 1 calc R U P A 1
C30 C 0.1979(5) 0.7417(7) 0.4560(3) 0.116(4) Uani 1 1 d . . . . .
H30A H 0.236773 0.721314 0.475670 0.174 Uiso 1 1 calc R U . . .
H30B H 0.145180 0.731116 0.466690 0.174 Uiso 1 1 calc R U . . .
H30C H 0.204984 0.802603 0.451698 0.174 Uiso 1 1 calc R U . . .
C7 C 0.6209(11) 0.7214(10) 0.2563(6) 0.071(5) Uani 0.64(2) 1 d . U P A 1
H7A H 0.646275 0.756610 0.277042 0.106 Uiso 0.64(2) 1 calc R U P A 1
H7B H 0.573779 0.749980 0.246304 0.106 Uiso 0.64(2) 1 calc R U P A 1
H7C H 0.657157 0.712285 0.233505 0.106 Uiso 0.64(2) 1 calc R U P A 1
F17 F 0.6375(7) 0.2113(9) 0.4446(3) 0.131(4) Uani 0.619(8) 1 d . U P B 1
F11 F 0.6201(9) 0.1041(12) 0.3782(5) 0.181(5) Uani 0.619(8) 1 d . U P B 1
C29 C 0.1679(5) 0.7383(8) 0.3631(3) 0.127(4) Uani 1 1 d . . . . .
H29A H 0.194165 0.792584 0.358384 0.190 Uiso 1 1 calc R U . . .
H29B H 0.111863 0.748046 0.367416 0.190 Uiso 1 1 calc R U . . .
H29C H 0.175238 0.701612 0.339287 0.190 Uiso 1 1 calc R U . . .
C28 C 0.1836(7) 0.5754(8) 0.4143(3) 0.161(6) Uani 1 1 d . . . . .
H28A H 0.169810 0.551863 0.387590 0.241 Uiso 1 1 calc R U . . .
H28B H 0.138800 0.570449 0.432781 0.241 Uiso 1 1 calc R U . . .
H28C H 0.228170 0.544148 0.425591 0.241 Uiso 1 1 calc R U . . .
C10 C 0.6286(12) 0.4391(13) 0.3339(5) 0.098(6) Uani 0.64(2) 1 d . U P A 1
H10A H 0.642797 0.460903 0.360871 0.146 Uiso 0.64(2) 1 calc R U P A 1
H10B H 0.674203 0.411698 0.321456 0.146 Uiso 0.64(2) 1 calc R U P A 1
H10C H 0.586150 0.397792 0.336653 0.146 Uiso 0.64(2) 1 calc R U P A 1
C8 C 0.4947(10) 0.5982(12) 0.2189(4) 0.076(5) Uani 0.64(2) 1 d . U P A 1
H8A H 0.491322 0.659223 0.213831 0.113 Uiso 0.64(2) 1 calc R U P A 1
H8B H 0.441964 0.575091 0.222653 0.113 Uiso 0.64(2) 1 calc R U P A 1
H8C H 0.519637 0.570476 0.195475 0.113 Uiso 0.64(2) 1 calc R U P A 1
C9 C 0.5016(8) 0.4245(8) 0.2671(6) 0.078(5) Uani 0.64(2) 1 d . U P A 1
H9A H 0.490915 0.393129 0.292319 0.117 Uiso 0.64(2) 1 calc R U P A 1
H9B H 0.533391 0.389439 0.248842 0.117 Uiso 0.64(2) 1 calc R U P A 1
H9C H 0.452069 0.438650 0.253686 0.117 Uiso 0.64(2) 1 calc R U P A 1
F15 F 0.5575(7) 0.3208(8) 0.4172(4) 0.160(4) Uani 0.619(8) 1 d . U P B 1
C23 C 0.4391(5) 0.5088(5) 0.4035(2) 0.081(2) Uani 1 1 d D . . . .
H23A H 0.387530 0.535787 0.399199 0.097 Uiso 0.703(15) 1 calc R U P C 1
H23B H 0.440830 0.456513 0.386797 0.097 Uiso 0.703(15) 1 calc R U P C 1
H23C H 0.415466 0.536349 0.427608 0.097 Uiso 0.297(15) 1 calc R U P C 2
H23D H 0.398758 0.510426 0.381827 0.097 Uiso 0.297(15) 1 calc R U P C 2
C25 C 0.4473(8) 0.4876(9) 0.4443(3) 0.095(4) Uani 0.703(15) 1 d D U P C 1
H25A H 0.501822 0.472420 0.449899 0.142 Uiso 0.703(15) 1 calc R U P C 1
H25B H 0.413327 0.439344 0.450694 0.142 Uiso 0.703(15) 1 calc R U P C 1
H25C H 0.432335 0.536084 0.461297 0.142 Uiso 0.703(15) 1 calc R U P C 1
C24 C 0.4464(18) 0.4257(13) 0.4137(10) 0.091(8) Uani 0.297(15) 1 d D U P C 2
H24A H 0.456499 0.392287 0.389039 0.136 Uiso 0.297(15) 1 calc R U P C 2
H24B H 0.397834 0.406146 0.426503 0.136 Uiso 0.297(15) 1 calc R U P C 2
H24C H 0.489942 0.418848 0.432811 0.136 Uiso 0.297(15) 1 calc R U P C 2
F10 F 0.6563(13) 0.1353(15) 0.3991(7) 0.147(6) Uani 0.381(8) 1 d . U P B 2
F12 F 0.5407(14) 0.1419(18) 0.3643(7) 0.182(6) Uani 0.381(8) 1 d . U P B 2
F9 F 0.5332(15) 0.1536(17) 0.4301(8) 0.156(7) Uani 0.381(8) 1 d . U P B 2
F16 F 0.6330(14) 0.2646(16) 0.4320(8) 0.149(5) Uani 0.381(8) 1 d . U P B 2
F14 F 0.5307(18) 0.266(2) 0.3749(9) 0.147(5) Uani 0.381(8) 1 d . U P B 2
F7 F 0.6666(10) 0.2752(11) 0.3863(6) 0.083(4) Uani 0.381(8) 1 d . U P B 2
C31 C 0.634(3) 0.6107(19) 0.3013(12) 0.039(7) Uani 0.36(2) 1 d . U P A 2
C35 C 0.6120(15) 0.5289(18) 0.3192(8) 0.038(6) Uani 0.36(2) 1 d . U P A 2
C32 C 0.582(2) 0.625(3) 0.2693(12) 0.049(7) Uani 0.36(2) 1 d . U P A 2
C34 C 0.5519(16) 0.4926(15) 0.2964(9) 0.049(6) Uani 0.36(2) 1 d . U P A 2
C33 C 0.5322(17) 0.551(2) 0.2641(9) 0.056(7) Uani 0.36(2) 1 d . U P A 2
C40 C 0.6558(14) 0.4773(17) 0.3504(8) 0.067(7) Uani 0.36(2) 1 d . U P A 2
H40A H 0.678332 0.515131 0.370995 0.101 Uiso 0.36(2) 1 calc R U P A 2
H40B H 0.697789 0.445661 0.336932 0.101 Uiso 0.36(2) 1 calc R U P A 2
H40C H 0.619710 0.437626 0.363604 0.101 Uiso 0.36(2) 1 calc R U P A 2
C36 C 0.7023(19) 0.6573(18) 0.3189(10) 0.061(7) Uani 0.36(2) 1 d . U P A 2
H36A H 0.701186 0.716281 0.309664 0.091 Uiso 0.36(2) 1 calc R U P A 2
H36B H 0.750953 0.630457 0.309846 0.091 Uiso 0.36(2) 1 calc R U P A 2
H36C H 0.699387 0.655610 0.348757 0.091 Uiso 0.36(2) 1 calc R U P A 2
C39 C 0.5159(16) 0.4078(15) 0.2994(12) 0.096(9) Uani 0.36(2) 1 d . U P A 2
H39A H 0.505235 0.394704 0.328132 0.144 Uiso 0.36(2) 1 calc R U P A 2
H39B H 0.551828 0.365393 0.288205 0.144 Uiso 0.36(2) 1 calc R U P A 2
H39C H 0.466810 0.406949 0.283999 0.144 Uiso 0.36(2) 1 calc R U P A 2
C37 C 0.592(2) 0.705(2) 0.2443(11) 0.081(9) Uani 0.36(2) 1 d . U P A 2
H37A H 0.546907 0.713641 0.226667 0.121 Uiso 0.36(2) 1 calc R U P A 2
H37B H 0.639668 0.699926 0.227534 0.121 Uiso 0.36(2) 1 calc R U P A 2
H37C H 0.597994 0.753756 0.262732 0.121 Uiso 0.36(2) 1 calc R U P A 2
C38 C 0.4810(18) 0.550(2) 0.2274(9) 0.087(9) Uani 0.36(2) 1 d . U P A 2
H38A H 0.440544 0.506581 0.230793 0.130 Uiso 0.36(2) 1 calc R U P A 2
H38B H 0.512560 0.536891 0.203216 0.130 Uiso 0.36(2) 1 calc R U P A 2
H38C H 0.456275 0.605454 0.223976 0.130 Uiso 0.36(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe2 Fe1 2.7441(10) . ?
Fe2 S1 2.2167(15) . ?
Fe2 S2 2.2134(16) . ?
Fe2 C27 1.827(6) . ?
Fe2 C14 2.137(6) . ?
Fe2 C12 2.173(5) . ?
Fe2 C15 2.137(6) . ?
Fe2 C11 2.182(6) . ?
Fe2 C13 2.117(6) . ?
Fe1 S1 2.2165(14) . ?
Fe1 N1 1.914(5) . ?
Fe1 C2 2.188(18) . ?
Fe1 C1 2.15(2) . ?
Fe1 C3 2.161(11) . ?
Fe1 C5 2.199(16) . ?
Fe1 C4 2.194(12) . ?
Fe1 C31 2.20(4) . ?
Fe1 C35 2.10(3) . ?
Fe1 C32 2.08(4) . ?
Fe1 C34 2.04(2) . ?
Fe1 C33 2.04(3) . ?
S1 C21 1.824(5) . ?
S2 C23 1.821(7) . ?
P1 F4 1.575(4) . ?
P1 F5 1.580(4) . ?
P1 F2 1.585(5) . ?
P1 F3 1.583(4) . ?
P1 F1 1.567(5) . ?
P1 C26 1.867(6) . ?
Si1 N2 1.802(6) . ?
Si1 C30 1.792(9) . ?
Si1 C29 1.843(10) . ?
Si1 C28 1.828(11) . ?
P2 F6 1.646(15) . ?
P2 F13 1.552(17) . ?
P2 F8 1.580(11) . ?
P2 F17 1.703(12) . ?
P2 F11 2.01(2) . ?
P2 F15 1.795(12) . ?
P2 F10 1.76(2) . ?
P2 F12 1.85(2) . ?
P2 F9 1.70(3) . ?
P2 F16 1.50(3) . ?
P2 F14 1.48(3) . ?
P2 F7 1.687(17) . ?
N1 C26 1.146(7) . ?
N2 C27 1.171(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.492(8) . ?
C14 C15 1.415(9) . ?
C14 C13 1.430(9) . ?
C14 C19 1.505(8) . ?
C12 C11 1.424(9) . ?
C12 C13 1.432(8) . ?
C12 C17 1.492(9) . ?
C2 C1 1.45(3) . ?
C2 C3 1.430(19) . ?
C2 C7 1.49(2) . ?
C15 C11 1.420(9) . ?
C15 C20 1.495(10) . ?
C11 C16 1.476(9) . ?
C13 C18 1.500(10) . ?
C1 C5 1.40(2) . ?
C1 C6 1.47(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 C4 1.415(15) . ?
C3 C8 1.507(18) . ?
C5 C4 1.41(2) . ?
C5 C10 1.48(2) . ?
C4 C9 1.481(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C25 1.388(11) . ?
C23 C24 1.359(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C35 1.47(4) . ?
C31 C32 1.40(5) . ?
C31 C36 1.50(5) . ?
C35 C34 1.39(3) . ?
C35 C40 1.51(3) . ?
C32 C33 1.45(4) . ?
C32 C37 1.52(5) . ?
C34 C33 1.45(4) . ?
C34 C39 1.48(3) . ?
C33 C38 1.49(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
S1 Fe2 Fe1 51.76(4) . . ?
S2 Fe2 Fe1 51.93(5) . . ?
S2 Fe2 S1 103.38(6) . . ?
C27 Fe2 Fe1 98.89(18) . . ?
C27 Fe2 S1 92.58(18) . . ?
C27 Fe2 S2 92.6(2) . . ?
C27 Fe2 C14 84.2(2) . . ?
C27 Fe2 C12 139.0(2) . . ?
C27 Fe2 C15 107.4(3) . . ?
C27 Fe2 C11 145.4(3) . . ?
C27 Fe2 C13 100.1(2) . . ?
C14 Fe2 Fe1 173.7(2) . . ?
C14 Fe2 S1 122.9(2) . . ?
C14 Fe2 S2 133.7(2) . . ?
C14 Fe2 C12 64.8(2) . . ?
C14 Fe2 C11 64.4(2) . . ?
C12 Fe2 Fe1 114.80(15) . . ?
C12 Fe2 S1 126.26(17) . . ?
C12 Fe2 S2 90.57(17) . . ?
C12 Fe2 C11 38.2(2) . . ?
C15 Fe2 Fe1 135.1(2) . . ?
C15 Fe2 S1 90.7(2) . . ?
C15 Fe2 S2 155.04(18) . . ?
C15 Fe2 C14 38.7(3) . . ?
C15 Fe2 C12 64.6(2) . . ?
C15 Fe2 C11 38.4(2) . . ?
C11 Fe2 Fe1 111.17(16) . . ?
C11 Fe2 S1 92.87(17) . . ?
C11 Fe2 S2 119.13(18) . . ?
C13 Fe2 Fe1 144.17(18) . . ?
C13 Fe2 S1 155.38(18) . . ?
C13 Fe2 S2 97.04(18) . . ?
C13 Fe2 C14 39.3(2) . . ?
C13 Fe2 C12 39.0(2) . . ?
C13 Fe2 C15 65.5(3) . . ?
C13 Fe2 C11 64.9(2) . . ?
N1 Fe1 S1 91.69(13) . . ?
N1 Fe1 C2 132.7(5) . . ?
N1 Fe1 C1 149.0(6) . . ?
N1 Fe1 C3 95.7(4) . . ?
N1 Fe1 C5 113.1(5) . . ?
N1 Fe1 C4 85.5(3) . . ?
N1 Fe1 C31 152.0(10) . . ?
N1 Fe1 C35 123.3(8) . . ?
N1 Fe1 C32 122.5(11) . . ?
N1 Fe1 C34 88.1(8) . . ?
N1 Fe1 C33 86.8(8) . . ?
C2 Fe1 S1 88.3(5) . . ?
C2 Fe1 C5 63.1(7) . . ?
C2 Fe1 C4 64.1(5) . . ?
C1 Fe1 S1 114.4(6) . . ?
C1 Fe1 C2 39.1(7) . . ?
C1 Fe1 C3 64.5(6) . . ?
C1 Fe1 C5 37.5(7) . . ?
C1 Fe1 C4 64.1(6) . . ?
C3 Fe1 S1 100.4(3) . . ?
C3 Fe1 C2 38.4(5) . . ?
C3 Fe1 C5 62.7(5) . . ?
C3 Fe1 C4 37.9(4) . . ?
C5 Fe1 S1 150.4(5) . . ?
C4 Fe1 S1 137.1(4) . . ?
C4 Fe1 C5 37.6(5) . . ?
C31 Fe1 S1 105.7(8) . . ?
C35 Fe1 S1 144.3(8) . . ?
C35 Fe1 C31 39.8(10) . . ?
C32 Fe1 S1 90.4(11) . . ?
C32 Fe1 C31 38.0(13) . . ?
C32 Fe1 C35 66.4(12) . . ?
C34 Fe1 S1 154.7(9) . . ?
C34 Fe1 C31 66.8(12) . . ?
C34 Fe1 C35 39.3(9) . . ?
C34 Fe1 C32 68.8(13) . . ?
C33 Fe1 S1 113.2(11) . . ?
C33 Fe1 C31 66.3(13) . . ?
C33 Fe1 C35 67.2(11) . . ?
C33 Fe1 C32 41.2(11) . . ?
C33 Fe1 C34 41.6(10) . . ?
Fe2 S1 Fe1 76.48(5) . . ?
C21 S1 Fe2 112.53(19) . . ?
C21 S1 Fe1 114.54(18) . . ?
Fe2 S2 Fe1 76.43(5) . . ?
C23 S2 Fe2 116.2(3) . . ?
C23 S2 Fe1 111.9(2) . . ?
F4 P1 F5 91.7(2) . . ?
F4 P1 F2 89.8(2) . . ?
F4 P1 F3 176.8(3) . . ?
F4 P1 C26 89.3(2) . . ?
F5 P1 F2 90.7(2) . . ?
F5 P1 F3 91.2(2) . . ?
F5 P1 C26 179.0(3) . . ?
F2 P1 C26 89.3(2) . . ?
F3 P1 F2 89.0(3) . . ?
F3 P1 C26 87.7(2) . . ?
F1 P1 F4 90.8(3) . . ?
F1 P1 F5 92.3(2) . . ?
F1 P1 F2 177.0(2) . . ?
F1 P1 F3 90.3(3) . . ?
F1 P1 C26 87.7(2) . . ?
N2 Si1 C29 104.7(3) . . ?
N2 Si1 C28 103.8(5) . . ?
C30 Si1 N2 106.0(3) . . ?
C30 Si1 C29 116.4(6) . . ?
C30 Si1 C28 110.3(5) . . ?
C28 Si1 C29 114.3(6) . . ?
F6 P2 F17 105.3(8) . . ?
F6 P2 F11 80.0(7) . . ?
F6 P2 F15 98.7(8) . . ?
F13 P2 F6 70.6(9) . . ?
F13 P2 F8 90.4(8) . . ?
F13 P2 F17 169.9(9) . . ?
F13 P2 F11 92.0(8) . . ?
F13 P2 F15 85.9(8) . . ?
F8 P2 F6 160.3(8) . . ?
F8 P2 F17 92.6(7) . . ?
F8 P2 F11 106.5(7) . . ?
F8 P2 F15 74.0(7) . . ?
F17 P2 F11 96.3(7) . . ?
F17 P2 F15 85.7(7) . . ?
F15 P2 F11 177.9(7) . . ?
F10 P2 F12 78.4(12) . . ?
F9 P2 F10 85.9(11) . . ?
F9 P2 F12 75.2(12) . . ?
F16 P2 F10 91.5(12) . . ?
F16 P2 F12 168.8(13) . . ?
F16 P2 F9 99.6(13) . . ?
F16 P2 F7 60.5(11) . . ?
F14 P2 F10 144.3(15) . . ?
F14 P2 F12 72.6(15) . . ?
F14 P2 F9 105.8(15) . . ?
F14 P2 F16 118.6(16) . . ?
F14 P2 F7 96.1(15) . . ?
F7 P2 F10 81.8(10) . . ?
F7 P2 F12 121.8(10) . . ?
F7 P2 F9 156.0(11) . . ?
C26 N1 Fe1 170.8(5) . . ?
C27 N2 Si1 170.8(6) . . ?
N1 C26 P1 176.1(5) . . ?
N2 C27 Fe2 174.3(5) . . ?
S1 C21 H21A 109.1 . . ?
S1 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 S1 112.4(4) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C15 C14 Fe2 70.6(3) . . ?
C15 C14 C13 107.9(5) . . ?
C15 C14 C19 126.4(7) . . ?
C13 C14 Fe2 69.6(3) . . ?
C13 C14 C19 125.3(7) . . ?
C19 C14 Fe2 130.6(5) . . ?
C11 C12 Fe2 71.2(3) . . ?
C11 C12 C13 107.7(5) . . ?
C11 C12 C17 128.2(6) . . ?
C13 C12 Fe2 68.4(3) . . ?
C13 C12 C17 123.7(6) . . ?
C17 C12 Fe2 131.0(4) . . ?
C1 C2 Fe1 69.2(12) . . ?
C1 C2 C7 130.2(16) . . ?
C3 C2 Fe1 69.8(8) . . ?
C3 C2 C1 106.1(14) . . ?
C3 C2 C7 123.2(16) . . ?
C7 C2 Fe1 131.5(13) . . ?
C14 C15 Fe2 70.7(4) . . ?
C14 C15 C11 108.5(6) . . ?
C14 C15 C20 125.9(7) . . ?
C11 C15 Fe2 72.5(3) . . ?
C11 C15 C20 125.3(7) . . ?
C20 C15 Fe2 127.9(5) . . ?
C12 C11 Fe2 70.6(3) . . ?
C12 C11 C16 127.8(6) . . ?
C15 C11 Fe2 69.1(3) . . ?
C15 C11 C12 108.1(6) . . ?
C15 C11 C16 123.4(7) . . ?
C16 C11 Fe2 133.4(4) . . ?
C14 C13 Fe2 71.1(3) . . ?
C14 C13 C12 107.7(6) . . ?
C14 C13 C18 125.5(6) . . ?
C12 C13 Fe2 72.6(3) . . ?
C12 C13 C18 126.5(6) . . ?
C18 C13 Fe2 126.5(4) . . ?
C2 C1 Fe1 71.7(11) . . ?
C2 C1 C6 122.7(18) . . ?
C5 C1 Fe1 73.0(12) . . ?
C5 C1 C2 107.3(16) . . ?
C5 C1 C6 127.6(18) . . ?
C6 C1 Fe1 134.3(15) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C3 Fe1 71.8(9) . . ?
C2 C3 C8 126.9(14) . . ?
C4 C3 Fe1 72.3(6) . . ?
C4 C3 C2 109.6(12) . . ?
C4 C3 C8 123.0(13) . . ?
C8 C3 Fe1 128.3(9) . . ?
C1 C5 Fe1 69.5(11) . . ?
C1 C5 C4 110.3(14) . . ?
C1 C5 C10 125.0(17) . . ?
C4 C5 Fe1 71.0(8) . . ?
C4 C5 C10 124.6(16) . . ?
C10 C5 Fe1 128.5(12) . . ?
C3 C4 Fe1 69.8(6) . . ?
C3 C4 C5 106.5(11) . . ?
C3 C4 C9 128.9(14) . . ?
C5 C4 Fe1 71.4(8) . . ?
C5 C4 C9 124.3(14) . . ?
C9 C4 Fe1 127.9(8) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C23 H23A 109.2 . . ?
S2 C23 H23B 109.2 . . ?
S2 C23 H23C 105.4 . . ?
S2 C23 H23D 105.4 . . ?
H23A C23 H23B 107.9 . . ?
H23C C23 H23D 106.0 . . ?
C25 C23 S2 112.0(7) . . ?
C25 C23 H23A 109.2 . . ?
C25 C23 H23B 109.2 . . ?
C24 C23 S2 127.7(15) . . ?
C24 C23 H23C 105.4 . . ?
C24 C23 H23D 105.4 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C31 Fe1 66.5(18) . . ?
C35 C31 C36 119(3) . . ?
C32 C31 Fe1 66(2) . . ?
C32 C31 C35 106(3) . . ?
C32 C31 C36 135(3) . . ?
C36 C31 Fe1 132(3) . . ?
C31 C35 Fe1 74(2) . . ?
C31 C35 C40 128(3) . . ?
C34 C35 Fe1 67.9(13) . . ?
C34 C35 C31 110(3) . . ?
C34 C35 C40 120(3) . . ?
C40 C35 Fe1 135.2(18) . . ?
C31 C32 Fe1 76(2) . . ?
C31 C32 C33 109(3) . . ?
C31 C32 C37 117(3) . . ?
C33 C32 Fe1 67.8(18) . . ?
C33 C32 C37 133(3) . . ?
C37 C32 Fe1 129(3) . . ?
C35 C34 Fe1 72.8(14) . . ?
C35 C34 C33 107(2) . . ?
C35 C34 C39 130(3) . . ?
C33 C34 Fe1 68.9(14) . . ?
C33 C34 C39 122(3) . . ?
C39 C34 Fe1 127.5(18) . . ?
C32 C33 Fe1 71.0(19) . . ?
C32 C33 C34 107(2) . . ?
C32 C33 C38 117(3) . . ?
C34 C33 Fe1 69.5(14) . . ?
C34 C33 C38 136(3) . . ?
C38 C33 Fe1 128(2) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
Fe2 S1 C21 C22 -167.2(4) . . . . ?
Fe2 S2 C23 C25 -100.8(8) . . . . ?
Fe2 S2 C23 C24 -170.9(19) . . . . ?
Fe2 C14 C15 C11 -63.1(4) . . . . ?
Fe2 C14 C15 C20 123.3(6) . . . . ?
Fe2 C14 C13 C12 63.9(4) . . . . ?
Fe2 C14 C13 C18 -121.9(6) . . . . ?
Fe2 C12 C11 C15 59.2(4) . . . . ?
Fe2 C12 C11 C16 -130.5(6) . . . . ?
Fe2 C12 C13 C14 -62.9(4) . . . . ?
Fe2 C12 C13 C18 122.9(6) . . . . ?
Fe2 C15 C11 C12 -60.1(4) . . . . ?
Fe2 C15 C11 C16 129.0(6) . . . . ?
Fe1 S1 C21 C22 -82.2(4) . . . . ?
Fe1 S2 C23 C25 174.0(8) . . . . ?
Fe1 S2 C23 C24 103.9(19) . . . . ?
Fe1 C2 C1 C5 64.9(14) . . . . ?
Fe1 C2 C1 C6 -131(2) . . . . ?
Fe1 C2 C3 C4 -62.8(9) . . . . ?
Fe1 C2 C3 C8 124.7(13) . . . . ?
Fe1 C1 C5 C4 59.5(12) . . . . ?
Fe1 C1 C5 C10 -123.4(17) . . . . ?
Fe1 C3 C4 C5 -62.4(9) . . . . ?
Fe1 C3 C4 C9 123.0(12) . . . . ?
Fe1 C5 C4 C3 61.3(8) . . . . ?
Fe1 C5 C4 C9 -123.7(12) . . . . ?
Fe1 C31 C35 C34 58.7(18) . . . . ?
Fe1 C31 C35 C40 -135(3) . . . . ?
Fe1 C31 C32 C33 -60(2) . . . . ?
Fe1 C31 C32 C37 127(3) . . . . ?
Fe1 C35 C34 C33 60.6(17) . . . . ?
Fe1 C35 C34 C39 -125(3) . . . . ?
Fe1 C32 C33 C34 -60.4(18) . . . . ?
Fe1 C32 C33 C38 124(3) . . . . ?
Fe1 C34 C33 C32 61(2) . . . . ?
Fe1 C34 C33 C38 -124(4) . . . . ?
C14 C15 C11 Fe2 61.9(4) . . . . ?
C14 C15 C11 C12 1.8(7) . . . . ?
C14 C15 C11 C16 -169.1(6) . . . . ?
C2 C1 C5 Fe1 -64.0(14) . . . . ?
C2 C1 C5 C4 -5(2) . . . . ?
C2 C1 C5 C10 172.6(16) . . . . ?
C2 C3 C4 Fe1 62.5(10) . . . . ?
C2 C3 C4 C5 0.2(15) . . . . ?
C2 C3 C4 C9 -174.5(13) . . . . ?
C15 C14 C13 Fe2 -60.5(4) . . . . ?
C15 C14 C13 C12 3.4(7) . . . . ?
C15 C14 C13 C18 177.6(6) . . . . ?
C11 C12 C13 Fe2 60.7(4) . . . . ?
C11 C12 C13 C14 -2.2(6) . . . . ?
C11 C12 C13 C18 -176.4(6) . . . . ?
C13 C14 C15 Fe2 59.9(4) . . . . ?
C13 C14 C15 C11 -3.2(7) . . . . ?
C13 C14 C15 C20 -176.8(6) . . . . ?
C13 C12 C11 Fe2 -58.9(4) . . . . ?
C13 C12 C11 C15 0.3(6) . . . . ?
C13 C12 C11 C16 170.6(6) . . . . ?
C1 C2 C3 Fe1 60.0(13) . . . . ?
C1 C2 C3 C4 -2.8(17) . . . . ?
C1 C2 C3 C8 -175.3(14) . . . . ?
C1 C5 C4 Fe1 -58.6(13) . . . . ?
C1 C5 C4 C3 2.8(18) . . . . ?
C1 C5 C4 C9 177.7(14) . . . . ?
C17 C12 C11 Fe2 127.9(6) . . . . ?
C17 C12 C11 C15 -173.0(6) . . . . ?
C17 C12 C11 C16 -2.6(10) . . . . ?
C17 C12 C13 Fe2 -125.7(6) . . . . ?
C17 C12 C13 C14 171.4(6) . . . . ?
C17 C12 C13 C18 -2.8(9) . . . . ?
C3 C2 C1 Fe1 -60.4(11) . . . . ?
C3 C2 C1 C5 4(2) . . . . ?
C3 C2 C1 C6 168.1(18) . . . . ?
C19 C14 C15 Fe2 -126.7(6) . . . . ?
C19 C14 C15 C11 170.2(6) . . . . ?
C19 C14 C15 C20 -3.4(10) . . . . ?
C19 C14 C13 Fe2 126.0(6) . . . . ?
C19 C14 C13 C12 -170.1(6) . . . . ?
C19 C14 C13 C18 4.1(10) . . . . ?
C20 C15 C11 Fe2 -124.4(6) . . . . ?
C20 C15 C11 C12 175.5(6) . . . . ?
C20 C15 C11 C16 4.6(10) . . . . ?
C6 C1 C5 Fe1 133(2) . . . . ?
C6 C1 C5 C4 -167.2(19) . . . . ?
C6 C1 C5 C10 10(3) . . . . ?
C7 C2 C1 Fe1 127(2) . . . . ?
C7 C2 C1 C5 -167.8(18) . . . . ?
C7 C2 C1 C6 -4(3) . . . . ?
C7 C2 C3 Fe1 -127.1(17) . . . . ?
C7 C2 C3 C4 170.1(15) . . . . ?
C7 C2 C3 C8 -2(2) . . . . ?
C10 C5 C4 Fe1 124.3(16) . . . . ?
C10 C5 C4 C3 -174.4(14) . . . . ?
C10 C5 C4 C9 1(2) . . . . ?
C8 C3 C4 Fe1 -124.6(12) . . . . ?
C8 C3 C4 C5 173.0(13) . . . . ?
C8 C3 C4 C9 -1.7(19) . . . . ?
C31 C35 C34 Fe1 -62(2) . . . . ?
C31 C35 C34 C33 -2(3) . . . . ?
C31 C35 C34 C39 173(3) . . . . ?
C31 C32 C33 Fe1 65(3) . . . . ?
C31 C32 C33 C34 4(4) . . . . ?
C31 C32 C33 C38 -171(3) . . . . ?
C35 C31 C32 Fe1 54(2) . . . . ?
C35 C31 C32 C33 -5(4) . . . . ?
C35 C31 C32 C37 -178(3) . . . . ?
C35 C34 C33 Fe1 -63.1(16) . . . . ?
C35 C34 C33 C32 -2(3) . . . . ?
C35 C34 C33 C38 173(3) . . . . ?
C32 C31 C35 Fe1 -54(3) . . . . ?
C32 C31 C35 C34 4(4) . . . . ?
C32 C31 C35 C40 170(3) . . . . ?
C40 C35 C34 Fe1 131(2) . . . . ?
C40 C35 C34 C33 -169(2) . . . . ?
C40 C35 C34 C39 6(4) . . . . ?
C36 C31 C35 Fe1 126(3) . . . . ?
C36 C31 C35 C34 -175(3) . . . . ?
C36 C31 C35 C40 -9(5) . . . . ?
C36 C31 C32 Fe1 -126(5) . . . . ?
C36 C31 C32 C33 174(4) . . . . ?
C36 C31 C32 C37 1(7) . . . . ?
C39 C34 C33 Fe1 122(2) . . . . ?
C39 C34 C33 C32 -177(3) . . . . ?
C39 C34 C33 C38 -2(5) . . . . ?
C37 C32 C33 Fe1 -124(4) . . . . ?
C37 C32 C33 C34 176(3) . . . . ?
C37 C32 C33 C38 0(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 403.0 70.2 ?
2 0.000 0.500 0.500 403.0 70.2 ?
3 0.500 0.000 0.500 403.0 70.2 ?
4 0.500 0.500 0.000 403.0 70.2 ?
5 0.244 0.144 0.706 7.3 0.0 ?
6 0.244 0.356 0.206 7.3 0.0 ?
7 0.256 0.644 0.706 7.3 0.0 ?
8 0.256 0.856 0.206 7.3 0.0 ?
9 0.744 0.144 0.794 7.3 0.0 ?
10 0.744 0.356 0.294 7.3 0.0 ?
11 0.756 0.644 0.794 7.3 0.0 ?
12 0.756 0.856 0.294 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2098969'
loop_
_audit_author_name
_audit_author_address
xusunlin
;Dalian university of technology
China
;
_audit_update_record             
;
2021-07-24 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.11 svn.re2ff6fc5 for OlexSys, GUI svn.r6348)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H39.678 Fe2 N2 S2'
_chemical_formula_sum            'C26 H39 Fe2 N2 S2'
_chemical_formula_weight         555.41
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6910(8)
_cell_length_b                   14.4262(11)
_cell_length_c                   17.5493(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.3180(10)
_cell_angle_gamma                90
_cell_volume                     2699.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    300.16
_cell_measurement_theta_max      26.776
_cell_measurement_theta_min      2.328
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1383 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.7503.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33469
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_temperature      300.16
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4566
_reflns_number_total             6195
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6195
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.018
_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)+(0.0419P)²+1.5059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H23A,H23B,H23} of C23
 At 1.5 times of:
  {H19A,H19B,H19C} of C19, {H7A,H7B,H7C} of C7, {H8A,H8B,H8C} of C8, {H10A,
  H10B,H10C} of C10, {H17A,H17B,H17C} of C17, {H9A,H9B,H9C} of C9, {H24A,H24B,
  H24C} of C24, {H22A,H22B,H22C} of C22, {H18A,H18B,H18C} of C18, {H16A,H16B,
  H16C} of C16, {H20A,H20B,H20C} of C20, {H6A,H6B,H6C} of C6, {H27A,H27B,H27C}
  of C27
2. Restrained distances
 C23-C24 \\sim C23-C27
 with sigma of 0.02
3. Others
 Sof(H23)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B)
4.b Aromatic/amide H refined with riding coordinates:
 C23(H23)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C9(H9A,H9B,H9C),
  C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.12612(3) 0.75330(2) 0.33298(2) 0.03065(10) Uani 1 1 d . . . . .
Fe2 Fe 0.36962(3) 0.69715(3) 0.36668(2) 0.02943(10) Uani 1 1 d . . . . .
S1 S 0.22725(6) 0.63755(5) 0.28332(3) 0.03252(15) Uani 1 1 d . . . . .
S2 S 0.27528(7) 0.82392(4) 0.40459(4) 0.03759(17) Uani 1 1 d . . . . .
C25 C 0.1533(3) 0.8306(2) 0.24800(17) 0.0448(7) Uani 1 1 d . . . . .
C1 C -0.0078(2) 0.6605(2) 0.37762(16) 0.0400(6) Uani 1 1 d . . . . .
N1 N 0.1621(3) 0.8788(2) 0.19692(17) 0.0688(8) Uani 1 1 d . . . . .
C11 C 0.3846(3) 0.6112(2) 0.46942(17) 0.0495(8) Uani 1 1 d . . . . .
N2 N 0.5019(3) 0.7991(2) 0.24381(17) 0.0718(9) Uani 1 1 d . . . . .
C5 C 0.0080(3) 0.7372(2) 0.42584(16) 0.0447(7) Uani 1 1 d . . . . .
C12 C 0.4171(3) 0.5592(2) 0.40627(18) 0.0493(8) Uani 1 1 d . . . . .
C4 C -0.0256(3) 0.8179(2) 0.38225(19) 0.0492(8) Uani 1 1 d . . . . .
C2 C -0.0516(2) 0.6926(2) 0.30386(16) 0.0427(7) Uani 1 1 d . . . . .
C21 C 0.2534(3) 0.6530(2) 0.18277(16) 0.0543(8) Uani 1 1 d . . . . .
H21A H 0.173245 0.658728 0.153333 0.065 Uiso 1 1 calc R U . . .
H21B H 0.300181 0.709732 0.176420 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4464(3) 0.7629(2) 0.28855(17) 0.0454(7) Uani 1 1 d . . . . .
C15 C 0.4677(3) 0.6860(2) 0.47805(17) 0.0542(9) Uani 1 1 d . . . . .
C3 C -0.0667(3) 0.7892(2) 0.30757(18) 0.0471(7) Uani 1 1 d . . . . .
C13 C 0.5181(3) 0.6032(2) 0.37535(17) 0.0514(8) Uani 1 1 d . . . . .
C14 C 0.5495(3) 0.6814(2) 0.42063(19) 0.0551(9) Uani 1 1 d . . . . .
C23 C 0.3355(4) 0.9309(2) 0.3651(2) 0.0728(11) Uani 1 1 d D . . . .
H23A H 0.425734 0.925447 0.363548 0.087 Uiso 0.68(2) 1 calc R U P A 1
H23B H 0.299856 0.937943 0.312935 0.087 Uiso 0.68(2) 1 calc R U P A 1
H23 H 0.318404 0.948784 0.314467 0.087 Uiso 0.32(2) 1 calc R U P A 2
C6 C 0.0024(3) 0.5599(2) 0.3985(2) 0.0664(10) Uani 1 1 d . . . . .
H6A H 0.069089 0.532027 0.372758 0.100 Uiso 1 1 calc R U . . .
H6B H -0.075161 0.529156 0.383336 0.100 Uiso 1 1 calc R U . . .
H6C H 0.019897 0.553953 0.452733 0.100 Uiso 1 1 calc R U . . .
C22 C 0.3236(4) 0.5738(3) 0.1537(2) 0.0875(14) Uani 1 1 d . . . . .
H22A H 0.316512 0.574533 0.098839 0.131 Uiso 1 1 calc R U . . .
H22B H 0.289476 0.516871 0.171513 0.131 Uiso 1 1 calc R U . . .
H22C H 0.410316 0.578472 0.171860 0.131 Uiso 1 1 calc R U . . .
C7 C -0.0891(3) 0.6334(3) 0.2365(2) 0.0736(11) Uani 1 1 d . . . . .
H7A H -0.058256 0.660235 0.191530 0.110 Uiso 1 1 calc R U . . .
H7B H -0.178948 0.629350 0.230265 0.110 Uiso 1 1 calc R U . . .
H7C H -0.054390 0.572494 0.244357 0.110 Uiso 1 1 calc R U . . .
C8 C -0.1281(3) 0.8485(3) 0.2457(2) 0.0858(14) Uani 1 1 d . . . . .
H8A H -0.100554 0.911469 0.252812 0.129 Uiso 1 1 calc R U . . .
H8B H -0.217522 0.845609 0.247643 0.129 Uiso 1 1 calc R U . . .
H8C H -0.105688 0.826551 0.196924 0.129 Uiso 1 1 calc R U . . .
C10 C 0.0379(4) 0.7376(3) 0.51062(19) 0.0800(13) Uani 1 1 d . . . . .
H10A H 0.049665 0.675133 0.528490 0.120 Uiso 1 1 calc R U . . .
H10B H -0.030167 0.765542 0.535055 0.120 Uiso 1 1 calc R U . . .
H10C H 0.113217 0.772551 0.522658 0.120 Uiso 1 1 calc R U . . .
C17 C 0.3620(5) 0.4685(3) 0.3824(3) 0.1065(19) Uani 1 1 d . . . . .
H17A H 0.272184 0.472347 0.380403 0.160 Uiso 1 1 calc R U . . .
H17B H 0.390649 0.421709 0.418521 0.160 Uiso 1 1 calc R U . . .
H17C H 0.387552 0.452557 0.332745 0.160 Uiso 1 1 calc R U . . .
C16 C 0.2950(4) 0.5817(4) 0.5263(3) 0.124(2) Uani 1 1 d . . . . .
H16A H 0.254523 0.635314 0.545497 0.186 Uiso 1 1 calc R U . . .
H16B H 0.339917 0.549705 0.567755 0.186 Uiso 1 1 calc R U . . .
H16C H 0.232932 0.541097 0.501971 0.186 Uiso 1 1 calc R U . . .
C9 C -0.0311(4) 0.9143(3) 0.4130(3) 0.0929(15) Uani 1 1 d . . . . .
H9A H 0.036697 0.923460 0.451322 0.139 Uiso 1 1 calc R U . . .
H9B H -0.109535 0.923434 0.435192 0.139 Uiso 1 1 calc R U . . .
H9C H -0.023930 0.957899 0.372239 0.139 Uiso 1 1 calc R U . . .
C20 C 0.4740(6) 0.7538(3) 0.5432(2) 0.131(2) Uani 1 1 d . . . . .
H20A H 0.510997 0.810610 0.527428 0.196 Uiso 1 1 calc R U . . .
H20B H 0.524284 0.728225 0.585727 0.196 Uiso 1 1 calc R U . . .
H20C H 0.390942 0.765732 0.557978 0.196 Uiso 1 1 calc R U . . .
C18 C 0.5913(5) 0.5679(4) 0.3111(2) 0.123(2) Uani 1 1 d . . . . .
H18A H 0.546342 0.517842 0.285553 0.185 Uiso 1 1 calc R U . . .
H18B H 0.671946 0.546293 0.331451 0.185 Uiso 1 1 calc R U . . .
H18C H 0.602221 0.617165 0.275417 0.185 Uiso 1 1 calc R U . . .
C19 C 0.6622(4) 0.7427(4) 0.4135(4) 0.132(2) Uani 1 1 d . . . . .
H19A H 0.678612 0.748187 0.360688 0.198 Uiso 1 1 calc R U . . .
H19B H 0.733799 0.716043 0.441690 0.198 Uiso 1 1 calc R U . . .
H19C H 0.645918 0.803038 0.433702 0.198 Uiso 1 1 calc R U . . .
C24 C 0.3085(15) 1.0120(4) 0.4071(5) 0.086(3) Uani 0.68(2) 1 d D . P A 1
H24A H 0.219437 1.021640 0.404462 0.129 Uiso 0.68(2) 1 calc R U P A 1
H24B H 0.348289 1.064560 0.385709 0.129 Uiso 0.68(2) 1 calc R U P A 1
H24C H 0.339564 1.004389 0.459506 0.129 Uiso 0.68(2) 1 calc R U P A 1
C27 C 0.408(3) 0.9822(18) 0.4170(8) 0.102(11) Uani 0.32(2) 1 d D . P A 2
H27A H 0.371834 0.981225 0.465402 0.153 Uiso 0.32(2) 1 calc R U P A 2
H27B H 0.412724 1.044935 0.399308 0.153 Uiso 0.32(2) 1 calc R U P A 2
H27C H 0.491122 0.956255 0.422838 0.153 Uiso 0.32(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Fe2 2.7479(5) . ?
Fe1 S1 2.2042(7) . ?
Fe1 S2 2.2042(8) . ?
Fe1 C25 1.902(3) . ?
Fe1 C1 2.151(3) . ?
Fe1 C5 2.148(3) . ?
Fe1 C4 2.112(3) . ?
Fe1 C2 2.120(3) . ?
Fe1 C3 2.140(3) . ?
Fe2 S1 2.2048(7) . ?
Fe2 S2 2.2148(8) . ?
Fe2 C11 2.184(3) . ?
Fe2 C12 2.155(3) . ?
Fe2 C26 1.903(3) . ?
Fe2 C15 2.153(3) . ?
Fe2 C13 2.085(3) . ?
Fe2 C14 2.091(3) . ?
S1 C21 1.821(3) . ?
S2 C23 1.829(3) . ?
C25 N1 1.143(4) . ?
C1 C5 1.396(4) . ?
C1 C2 1.421(4) . ?
C1 C6 1.499(4) . ?
C11 C12 1.403(4) . ?
C11 C15 1.399(5) . ?
C11 C16 1.496(4) . ?
N2 C26 1.145(4) . ?
C5 C4 1.424(4) . ?
C5 C10 1.498(4) . ?
C12 C13 1.397(5) . ?
C12 C17 1.484(5) . ?
C4 C3 1.412(4) . ?
C4 C9 1.494(4) . ?
C2 C3 1.405(4) . ?
C2 C7 1.488(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.479(5) . ?
C15 C14 1.385(5) . ?
C15 C20 1.501(5) . ?
C3 C8 1.495(4) . ?
C13 C14 1.406(5) . ?
C13 C18 1.508(4) . ?
C14 C19 1.507(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C24 1.424(7) . ?
C23 C27 1.370(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
S1 Fe1 Fe2 51.457(19) . . ?
S2 Fe1 Fe2 51.72(2) . . ?
S2 Fe1 S1 102.73(3) . . ?
C25 Fe1 Fe2 98.27(9) . . ?
C25 Fe1 S1 91.50(9) . . ?
C25 Fe1 S2 91.69(10) . . ?
C25 Fe1 C1 142.72(12) . . ?
C25 Fe1 C5 142.30(12) . . ?
C25 Fe1 C4 103.26(13) . . ?
C25 Fe1 C2 103.90(12) . . ?
C25 Fe1 C3 84.03(12) . . ?
C1 Fe1 Fe2 112.59(7) . . ?
C1 Fe1 S1 91.85(8) . . ?
C1 Fe1 S2 123.57(8) . . ?
C5 Fe1 Fe2 113.98(8) . . ?
C5 Fe1 S1 123.50(9) . . ?
C5 Fe1 S2 93.37(8) . . ?
C5 Fe1 C1 37.89(11) . . ?
C4 Fe1 Fe2 141.86(9) . . ?
C4 Fe1 S1 155.64(9) . . ?
C4 Fe1 S2 96.18(9) . . ?
C4 Fe1 C1 64.68(12) . . ?
C4 Fe1 C5 39.05(12) . . ?
C4 Fe1 C2 65.07(12) . . ?
C4 Fe1 C3 38.80(12) . . ?
C2 Fe1 Fe2 138.39(9) . . ?
C2 Fe1 S1 92.82(8) . . ?
C2 Fe1 S2 157.72(8) . . ?
C2 Fe1 C1 38.85(11) . . ?
C2 Fe1 C5 64.57(11) . . ?
C2 Fe1 C3 38.53(12) . . ?
C3 Fe1 Fe2 176.81(9) . . ?
C3 Fe1 S1 126.48(10) . . ?
C3 Fe1 S2 130.63(10) . . ?
C3 Fe1 C1 64.48(11) . . ?
C3 Fe1 C5 64.66(11) . . ?
S1 Fe2 Fe1 51.44(2) . . ?
S1 Fe2 S2 102.36(3) . . ?
S2 Fe2 Fe1 51.38(2) . . ?
C11 Fe2 Fe1 110.76(7) . . ?
C11 Fe2 S1 109.29(10) . . ?
C11 Fe2 S2 103.16(9) . . ?
C12 Fe2 Fe1 122.54(9) . . ?
C12 Fe2 S1 89.31(8) . . ?
C12 Fe2 S2 140.08(10) . . ?
C12 Fe2 C11 37.72(12) . . ?
C26 Fe2 Fe1 98.69(9) . . ?
C26 Fe2 S1 91.71(9) . . ?
C26 Fe2 S2 92.06(9) . . ?
C26 Fe2 C11 150.31(12) . . ?
C26 Fe2 C12 126.02(13) . . ?
C26 Fe2 C15 118.96(14) . . ?
C26 Fe2 C13 90.51(13) . . ?
C26 Fe2 C14 87.03(13) . . ?
C15 Fe2 Fe1 127.30(9) . . ?
C15 Fe2 S1 146.91(10) . . ?
C15 Fe2 S2 89.46(8) . . ?
C15 Fe2 C11 37.62(12) . . ?
C15 Fe2 C12 63.37(11) . . ?
C13 Fe2 Fe1 155.71(10) . . ?
C13 Fe2 S1 106.19(10) . . ?
C13 Fe2 S2 151.24(10) . . ?
C13 Fe2 C11 64.06(11) . . ?
C13 Fe2 C12 38.43(13) . . ?
C13 Fe2 C15 64.48(12) . . ?
C13 Fe2 C14 39.36(13) . . ?
C14 Fe2 Fe1 162.48(11) . . ?
C14 Fe2 S1 145.44(11) . . ?
C14 Fe2 S2 112.19(11) . . ?
C14 Fe2 C11 63.71(12) . . ?
C14 Fe2 C12 64.38(12) . . ?
C14 Fe2 C15 38.07(13) . . ?
Fe1 S1 Fe2 77.11(2) . . ?
C21 S1 Fe1 113.95(11) . . ?
C21 S1 Fe2 116.53(12) . . ?
Fe1 S2 Fe2 76.90(3) . . ?
C23 S2 Fe1 115.74(14) . . ?
C23 S2 Fe2 113.67(13) . . ?
N1 C25 Fe1 175.9(3) . . ?
C5 C1 Fe1 70.95(16) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 128.1(3) . . ?
C2 C1 Fe1 69.39(15) . . ?
C2 C1 C6 123.4(3) . . ?
C6 C1 Fe1 130.8(2) . . ?
C12 C11 Fe2 70.02(16) . . ?
C12 C11 C16 125.7(4) . . ?
C15 C11 Fe2 69.98(17) . . ?
C15 C11 C12 107.7(3) . . ?
C15 C11 C16 125.5(4) . . ?
C16 C11 Fe2 134.5(2) . . ?
C1 C5 Fe1 71.16(15) . . ?
C1 C5 C4 108.0(3) . . ?
C1 C5 C10 127.8(3) . . ?
C4 C5 Fe1 69.10(16) . . ?
C4 C5 C10 123.8(3) . . ?
C10 C5 Fe1 131.3(2) . . ?
C11 C12 Fe2 72.26(17) . . ?
C11 C12 C17 125.3(4) . . ?
C13 C12 Fe2 68.05(17) . . ?
C13 C12 C11 108.0(3) . . ?
C13 C12 C17 126.4(4) . . ?
C17 C12 Fe2 130.2(2) . . ?
C5 C4 Fe1 71.85(16) . . ?
C5 C4 C9 125.6(3) . . ?
C3 C4 Fe1 71.66(17) . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 C9 126.1(3) . . ?
C9 C4 Fe1 127.6(2) . . ?
C1 C2 Fe1 71.76(16) . . ?
C1 C2 C7 126.0(3) . . ?
C3 C2 Fe1 71.50(17) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 C7 125.5(3) . . ?
C7 C2 Fe1 127.7(2) . . ?
S1 C21 H21A 109.4 . . ?
S1 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 S1 111.0(2) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
N2 C26 Fe2 174.3(3) . . ?
C11 C15 Fe2 72.40(17) . . ?
C11 C15 C20 125.2(4) . . ?
C14 C15 Fe2 68.56(17) . . ?
C14 C15 C11 108.4(3) . . ?
C14 C15 C20 126.1(4) . . ?
C20 C15 Fe2 129.3(2) . . ?
C4 C3 Fe1 69.54(16) . . ?
C4 C3 C8 126.5(3) . . ?
C2 C3 Fe1 69.97(16) . . ?
C2 C3 C4 107.8(3) . . ?
C2 C3 C8 125.4(3) . . ?
C8 C3 Fe1 130.8(2) . . ?
C12 C13 Fe2 73.52(16) . . ?
C12 C13 C14 107.7(3) . . ?
C12 C13 C18 126.7(4) . . ?
C14 C13 Fe2 70.58(17) . . ?
C14 C13 C18 125.3(4) . . ?
C18 C13 Fe2 126.9(2) . . ?
C15 C14 Fe2 73.38(18) . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 C19 125.8(4) . . ?
C13 C14 Fe2 70.06(16) . . ?
C13 C14 C19 125.6(4) . . ?
C19 C14 Fe2 127.8(3) . . ?
S2 C23 H23A 108.8 . . ?
S2 C23 H23B 108.8 . . ?
S2 C23 H23 123.2 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 S2 113.9(4) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C27 C23 S2 113.7(7) . . ?
C27 C23 H23 123.2 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
Fe1 S1 C21 C22 178.9(2) . . . . ?
Fe1 S2 C23 C24 113.8(8) . . . . ?
Fe1 S2 C23 C27 167(2) . . . . ?
Fe1 C1 C5 C4 59.55(19) . . . . ?
Fe1 C1 C5 C10 -128.1(3) . . . . ?
Fe1 C1 C2 C3 -62.62(19) . . . . ?
Fe1 C1 C2 C7 123.8(3) . . . . ?
Fe1 C5 C4 C3 63.0(2) . . . . ?
Fe1 C5 C4 C9 -123.7(3) . . . . ?
Fe1 C4 C3 C2 59.8(2) . . . . ?
Fe1 C4 C3 C8 -126.3(3) . . . . ?
Fe1 C2 C3 C4 -59.5(2) . . . . ?
Fe1 C2 C3 C8 126.5(3) . . . . ?
Fe2 S1 C21 C22 91.9(3) . . . . ?
Fe2 S2 C23 C24 -159.8(8) . . . . ?
Fe2 S2 C23 C27 -106(2) . . . . ?
Fe2 C11 C12 C13 58.9(2) . . . . ?
Fe2 C11 C12 C17 -127.1(3) . . . . ?
Fe2 C11 C15 C14 -59.4(2) . . . . ?
Fe2 C11 C15 C20 126.1(3) . . . . ?
Fe2 C12 C13 C14 62.7(2) . . . . ?
Fe2 C12 C13 C18 -124.0(3) . . . . ?
Fe2 C15 C14 C13 -61.8(2) . . . . ?
Fe2 C15 C14 C19 124.9(4) . . . . ?
Fe2 C13 C14 C15 63.9(2) . . . . ?
Fe2 C13 C14 C19 -122.8(4) . . . . ?
C1 C5 C4 Fe1 -60.85(19) . . . . ?
C1 C5 C4 C3 2.2(3) . . . . ?
C1 C5 C4 C9 175.4(3) . . . . ?
C1 C2 C3 Fe1 62.78(19) . . . . ?
C1 C2 C3 C4 3.3(3) . . . . ?
C1 C2 C3 C8 -170.8(3) . . . . ?
C11 C12 C13 Fe2 -61.5(2) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C11 C12 C13 C18 174.4(3) . . . . ?
C11 C15 C14 Fe2 61.8(2) . . . . ?
C11 C15 C14 C13 0.0(3) . . . . ?
C11 C15 C14 C19 -173.3(3) . . . . ?
C5 C1 C2 Fe1 60.68(19) . . . . ?
C5 C1 C2 C3 -1.9(3) . . . . ?
C5 C1 C2 C7 -175.5(3) . . . . ?
C5 C4 C3 Fe1 -63.14(19) . . . . ?
C5 C4 C3 C2 -3.4(3) . . . . ?
C5 C4 C3 C8 170.6(3) . . . . ?
C12 C11 C15 Fe2 60.11(19) . . . . ?
C12 C11 C15 C14 0.7(3) . . . . ?
C12 C11 C15 C20 -173.8(3) . . . . ?
C12 C13 C14 Fe2 -64.7(2) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C12 C13 C14 C19 172.5(3) . . . . ?
C2 C1 C5 Fe1 -59.70(18) . . . . ?
C2 C1 C5 C4 -0.2(3) . . . . ?
C2 C1 C5 C10 172.2(3) . . . . ?
C15 C11 C12 Fe2 -60.1(2) . . . . ?
C15 C11 C12 C13 -1.2(3) . . . . ?
C15 C11 C12 C17 172.8(3) . . . . ?
C6 C1 C5 Fe1 127.4(3) . . . . ?
C6 C1 C5 C4 -173.0(3) . . . . ?
C6 C1 C5 C10 -0.7(5) . . . . ?
C6 C1 C2 Fe1 -126.0(3) . . . . ?
C6 C1 C2 C3 171.4(3) . . . . ?
C6 C1 C2 C7 -2.2(5) . . . . ?
C7 C2 C3 Fe1 -123.6(3) . . . . ?
C7 C2 C3 C4 176.9(3) . . . . ?
C7 C2 C3 C8 2.9(5) . . . . ?
C10 C5 C4 Fe1 126.4(3) . . . . ?
C10 C5 C4 C3 -170.5(3) . . . . ?
C10 C5 C4 C9 2.7(5) . . . . ?
C17 C12 C13 Fe2 124.5(3) . . . . ?
C17 C12 C13 C14 -172.7(3) . . . . ?
C17 C12 C13 C18 0.5(5) . . . . ?
C16 C11 C12 Fe2 131.1(3) . . . . ?
C16 C11 C12 C13 -170.0(3) . . . . ?
C16 C11 C12 C17 4.0(5) . . . . ?
C16 C11 C15 Fe2 -131.0(3) . . . . ?
C16 C11 C15 C14 169.6(3) . . . . ?
C16 C11 C15 C20 -4.9(5) . . . . ?
C9 C4 C3 Fe1 123.7(3) . . . . ?
C9 C4 C3 C2 -176.5(3) . . . . ?
C9 C4 C3 C8 -2.6(5) . . . . ?
C20 C15 C14 Fe2 -123.8(3) . . . . ?
C20 C15 C14 C13 174.4(3) . . . . ?
C20 C15 C14 C19 1.2(6) . . . . ?
C18 C13 C14 Fe2 122.0(3) . . . . ?
C18 C13 C14 C15 -174.1(3) . . . . ?
C18 C13 C14 C19 -0.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
