#------------------------------------------------------------------------------
#$Date: 2023-04-05 01:50:29 +0300 (Wed, 05 Apr 2023) $
#$Revision: 282358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712724.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712724
loop_
_publ_author_name
'Benetti, Sara'
'Dalla Pozza, Maria'
'Biancalana, Lorenzo'
'Zacchini, Stefano'
'Gasser, Gilles'
'Marchetti, Fabio'
_publ_section_title
;
 The Beneficial Effect of Cyclohexyl Substituent on the In Vitro
 Anticancer Activity of Diiron Vinyliminium Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00186E
_journal_year                    2023
_chemical_formula_sum            'C31 H34 Cl2 F3 Fe2 N O6 S'
_chemical_formula_weight         788.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-22 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.868(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.127(3)
_cell_length_b                   14.583(3)
_cell_length_c                   19.147(4)
_cell_measurement_reflns_used    7464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6245
_cell_measurement_theta_min      2.182
_cell_volume                     3301.1(13)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1935
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31684
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         1.772
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.2311
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1562 (selected reflections only, before parameter refinement)
 R(int) =  0.0848 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.2026
_refine_ls_R_factor_gt           0.1418
_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)+(0.0556P)²+52.9841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2733
_refine_ls_wR_factor_ref         0.3018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3562
_reflns_number_total             5768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00186e2.cif
_cod_data_source_block           2c
_cod_original_cell_volume        3301.1(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712724
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.913
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40358(16) 0.39819(14) 0.73077(10) 0.0298(5) Uani 1 1 d . . . . .
Fe2 Fe 0.24351(15) 0.30968(14) 0.64870(9) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.5244(12) 0.3664(10) 0.6964(7) 0.034(3) Uani 1 1 d . . . . .
C2 C 0.3252(10) 0.4203(9) 0.6336(6) 0.024(3) Uani 1 1 d . . . . .
O1 O 0.6004(7) 0.3483(7) 0.6759(5) 0.042(3) Uani 1 1 d . . . . .
O2 O 0.3269(8) 0.4726(7) 0.5893(5) 0.039(2) Uani 1 1 d . . . . .
O3 O 0.3749(7) 0.0813(7) 0.9949(4) 0.035(2) Uani 1 1 d . . . . .
N1 N 0.3961(9) 0.2431(8) 0.5549(5) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.3529(10) 0.2532(9) 0.6088(7) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.3651(10) 0.2111(10) 0.6759(7) 0.031(3) Uani 1 1 d . . . . .
H4 H 0.3406 0.1458 0.6777 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3633(10) 0.2681(10) 0.7350(6) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.4928(12) 0.1795(10) 0.5578(6) 0.036(3) Uani 1 1 d . . . . .
H6A H 0.5640 0.2126 0.5750 0.054 Uiso 1 1 calc R U . . .
H6B H 0.4904 0.1552 0.5097 0.054 Uiso 1 1 calc R U . . .
H6C H 0.4878 0.1288 0.5905 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3572(10) 0.2996(10) 0.4889(6) 0.030(3) Uani 1 1 d . . . . .
H7 H 0.3021 0.3458 0.4994 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4566(12) 0.3518(11) 0.4718(7) 0.040(4) Uani 1 1 d . . . . .
H8A H 0.5133 0.3079 0.4615 0.048 Uiso 1 1 calc R U . . .
H8B H 0.4932 0.3894 0.5136 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4155(13) 0.4137(11) 0.4071(8) 0.046(4) Uani 1 1 d . . . . .
H9A H 0.3645 0.4612 0.4191 0.055 Uiso 1 1 calc R U . . .
H9B H 0.4811 0.4450 0.3947 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3535(14) 0.3587(12) 0.3435(7) 0.051(4) Uani 1 1 d . . . . .
H10A H 0.3242 0.4007 0.3031 0.061 Uiso 1 1 calc R U . . .
H10B H 0.4070 0.3157 0.3284 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2568(13) 0.3053(12) 0.3607(7) 0.050(4) Uani 1 1 d . . . . .
H11A H 0.2214 0.2672 0.3189 0.060 Uiso 1 1 calc R U . . .
H11B H 0.1989 0.3484 0.3703 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2970(12) 0.2433(11) 0.4262(7) 0.042(4) Uani 1 1 d . . . . .
H12A H 0.2312 0.2121 0.4384 0.051 Uiso 1 1 calc R U . . .
H12B H 0.3488 0.1958 0.4150 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3617(10) 0.2208(9) 0.8037(6) 0.028(3) Uani 1 1 d . . . . .
C14 C 0.4409(11) 0.1536(10) 0.8295(6) 0.032(3) Uani 1 1 d . . . . .
H14 H 0.4944 0.1372 0.8022 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4439(10) 0.1104(10) 0.8931(7) 0.031(3) Uani 1 1 d . . . . .
H15 H 0.5014 0.0665 0.9104 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3659(10) 0.1292(9) 0.9320(6) 0.028(3) Uani 1 1 d . . . . .
C17 C 0.2848(11) 0.1957(10) 0.9089(6) 0.033(3) Uani 1 1 d . . . . .
H17 H 0.2306 0.2104 0.9361 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2846(11) 0.2407(9) 0.8447(6) 0.029(3) Uani 1 1 d . . . . .
H18 H 0.2293 0.2867 0.8286 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3016(12) 0.1067(11) 1.0402(7) 0.042(4) Uani 1 1 d . . . . .
H19A H 0.3114 0.1721 1.0520 0.063 Uiso 1 1 calc R U . . .
H19B H 0.3198 0.0705 1.0844 0.063 Uiso 1 1 calc R U . . .
H19C H 0.2230 0.0952 1.0155 0.063 Uiso 1 1 calc R U . . .
C101 C 0.4272(13) 0.4280(11) 0.8420(7) 0.043(4) Uani 1 1 d . . . . .
H101 H 0.4419 0.3824 0.8820 0.051 Uiso 1 1 calc R U . . .
C102 C 0.5082(12) 0.4719(11) 0.8129(7) 0.042(4) Uani 1 1 d . . . . .
H102 H 0.5920 0.4643 0.8292 0.051 Uiso 1 1 calc R U . . .
C103 C 0.4532(15) 0.5322(11) 0.7593(8) 0.048(4) Uani 1 1 d . . . . .
H103 H 0.4906 0.5754 0.7312 0.058 Uiso 1 1 calc R U . . .
C104 C 0.3362(13) 0.5241(10) 0.7545(8) 0.043(4) Uani 1 1 d . . . . .
H104 H 0.2748 0.5600 0.7226 0.051 Uiso 1 1 calc R U . . .
C105 C 0.3233(12) 0.4594(10) 0.8063(7) 0.036(3) Uani 1 1 d . . . . .
H105 H 0.2492 0.4394 0.8160 0.044 Uiso 1 1 calc R U . . .
C201 C 0.0916(10) 0.2866(10) 0.6824(7) 0.034(3) Uani 1 1 d . U . . .
H201 H 0.0856 0.2665 0.7313 0.040 Uiso 1 1 calc R U . . .
C202 C 0.0983(10) 0.2287(11) 0.6255(7) 0.035(3) Uani 1 1 d . . . . .
H202 H 0.0962 0.1601 0.6263 0.042 Uiso 1 1 calc R U . . .
C203 C 0.1030(10) 0.2834(10) 0.5661(7) 0.032(3) Uani 1 1 d . . . . .
H203 H 0.1048 0.2607 0.5171 0.039 Uiso 1 1 calc R U . . .
C204 C 0.1018(11) 0.3738(10) 0.5866(7) 0.035(3) Uani 1 1 d . . . . .
H204 H 0.1023 0.4283 0.5550 0.041 Uiso 1 1 calc R U . . .
C205 C 0.0953(10) 0.3761(10) 0.6598(7) 0.031(3) Uani 1 1 d . U . . .
H205 H 0.0908 0.4323 0.6890 0.037 Uiso 1 1 calc R U . . .
C301 C 0.8632(17) 0.4643(17) 0.7815(10) 0.076(4) Uani 1 1 d . U . . .
F1 F 0.8460(10) 0.5574(10) 0.7894(6) 0.101(4) Uani 1 1 d . U . . .
F2 F 0.8696(9) 0.4542(10) 0.7167(5) 0.094(4) Uani 1 1 d . U . . .
F3 F 0.7793(8) 0.4189(10) 0.7968(5) 0.089(3) Uani 1 1 d . U . . .
S1 S 0.9958(3) 0.4344(3) 0.84438(17) 0.0340(9) Uani 1 1 d . . . . .
O11 O 1.0739(9) 0.4935(8) 0.8227(6) 0.057(3) Uani 1 1 d . . . . .
O12 O 0.9698(8) 0.4554(7) 0.9113(5) 0.044(3) Uani 1 1 d . . . . .
O13 O 1.0159(9) 0.3415(7) 0.8348(6) 0.052(3) Uani 1 1 d . . . . .
C401 C 0.2347(17) 0.4663(15) 0.0130(11) 0.080(6) Uani 1 1 d . U . . .
H40A H 0.1861 0.4997 0.0397 0.096 Uiso 1 1 calc R U . . .
H40B H 0.1850 0.4407 -0.0308 0.096 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3285(5) 0.5441(4) -0.0122(3) 0.0839(17) Uani 1 1 d . . . . .
Cl2 Cl 0.2998(5) 0.3777(4) 0.0649(3) 0.0883(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 87.5(5) . . ?
C1 Fe1 C5 89.8(6) . . ?
C2 Fe1 C5 97.4(5) . . ?
C1 Fe1 C103 97.3(6) . . ?
C2 Fe1 C103 98.5(6) . . ?
C5 Fe1 C103 162.8(5) . . ?
C1 Fe1 C102 90.0(6) . . ?
C2 Fe1 C102 137.0(6) . . ?
C5 Fe1 C102 125.5(6) . . ?
C103 Fe1 C102 39.4(6) . . ?
C1 Fe1 C104 133.9(6) . . ?
C2 Fe1 C104 86.0(5) . . ?
C5 Fe1 C104 136.3(6) . . ?
C103 Fe1 C104 39.3(6) . . ?
C102 Fe1 C104 65.6(6) . . ?
C1 Fe1 C105 153.9(6) . . ?
C2 Fe1 C105 112.9(5) . . ?
C5 Fe1 C105 102.9(5) . . ?
C103 Fe1 C105 64.8(6) . . ?
C102 Fe1 C105 64.0(6) . . ?
C104 Fe1 C105 38.9(5) . . ?
C1 Fe1 C101 118.7(6) . . ?
C2 Fe1 C101 149.6(5) . . ?
C5 Fe1 C101 97.8(5) . . ?
C103 Fe1 C101 65.1(6) . . ?
C102 Fe1 C101 38.5(5) . . ?
C104 Fe1 C101 65.0(6) . . ?
C105 Fe1 C101 37.7(5) . . ?
C1 Fe1 Fe2 102.4(4) . . ?
C2 Fe1 Fe2 49.1(4) . . ?
C5 Fe1 Fe2 51.4(4) . . ?
C103 Fe1 Fe2 140.4(5) . . ?
C102 Fe1 Fe2 167.0(4) . . ?
C104 Fe1 Fe2 107.2(5) . . ?
C105 Fe1 Fe2 103.4(4) . . ?
C101 Fe1 Fe2 129.2(4) . . ?
C3 Fe2 C2 82.7(5) . . ?
C3 Fe2 C5 75.9(5) . . ?
C2 Fe2 C5 94.2(5) . . ?
C3 Fe2 C4 41.8(5) . . ?
C2 Fe2 C4 105.0(5) . . ?
C5 Fe2 C4 40.4(5) . . ?
C3 Fe2 C204 122.5(5) . . ?
C2 Fe2 C204 85.7(6) . . ?
C5 Fe2 C204 161.3(5) . . ?
C4 Fe2 C204 156.9(6) . . ?
C3 Fe2 C202 107.8(6) . . ?
C2 Fe2 C202 150.6(5) . . ?
C5 Fe2 C202 114.9(6) . . ?
C4 Fe2 C202 100.5(6) . . ?
C204 Fe2 C202 65.3(6) . . ?
C3 Fe2 C203 98.2(5) . . ?
C2 Fe2 C203 113.4(5) . . ?
C5 Fe2 C203 151.1(6) . . ?
C4 Fe2 C203 119.0(6) . . ?
C204 Fe2 C203 38.6(5) . . ?
C202 Fe2 C203 39.2(5) . . ?
C3 Fe2 C205 162.1(5) . . ?
C2 Fe2 C205 96.2(5) . . ?
C5 Fe2 C205 121.9(5) . . ?
C4 Fe2 C205 152.5(5) . . ?
C204 Fe2 C205 39.8(5) . . ?
C202 Fe2 C205 65.2(6) . . ?
C203 Fe2 C205 65.6(5) . . ?
C3 Fe2 C201 143.5(6) . . ?
C2 Fe2 C201 133.2(5) . . ?
C5 Fe2 C201 102.6(5) . . ?
C4 Fe2 C201 116.1(5) . . ?
C204 Fe2 C201 65.2(5) . . ?
C202 Fe2 C201 38.8(5) . . ?
C203 Fe2 C201 65.2(5) . . ?
C205 Fe2 C201 38.3(5) . . ?
C3 Fe2 Fe1 87.9(4) . . ?
C2 Fe2 Fe1 48.1(4) . . ?
C5 Fe2 Fe1 49.1(4) . . ?
C4 Fe2 Fe1 78.0(4) . . ?
C204 Fe2 Fe1 122.8(4) . . ?
C202 Fe2 Fe1 155.0(4) . . ?
C203 Fe2 Fe1 159.8(4) . . ?
C205 Fe2 Fe1 104.8(4) . . ?
C201 Fe2 Fe1 119.2(4) . . ?
O1 C1 Fe1 178.5(13) . . ?
O2 C2 Fe1 138.1(11) . . ?
O2 C2 Fe2 139.1(10) . . ?
Fe1 C2 Fe2 82.8(5) . . ?
C16 O3 C19 117.5(10) . . ?
C3 N1 C6 120.6(11) . . ?
C3 N1 C7 121.0(11) . . ?
C6 N1 C7 118.2(9) . . ?
N1 C3 C4 135.9(12) . . ?
N1 C3 Fe2 148.0(11) . . ?
C4 C3 Fe2 75.9(7) . . ?
C3 C4 C5 117.5(12) . . ?
C3 C4 Fe2 62.3(7) . . ?
C5 C4 Fe2 69.5(7) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
Fe2 C4 H4 118.5 . . ?
C4 C5 C13 116.3(12) . . ?
C4 C5 Fe1 119.2(9) . . ?
C13 C5 Fe1 122.4(9) . . ?
C4 C5 Fe2 70.1(7) . . ?
C13 C5 Fe2 135.1(9) . . ?
Fe1 C5 Fe2 79.5(5) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C12 112.4(12) . . ?
N1 C7 C8 110.0(10) . . ?
C12 C7 C8 111.6(10) . . ?
N1 C7 H7 107.5 . . ?
C12 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C7 C8 C9 109.9(12) . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 110.8(13) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.8(12) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.2(12) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 109.9(13) . . ?
C7 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C7 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C18 C13 C14 116.8(11) . . ?
C18 C13 C5 123.3(12) . . ?
C14 C13 C5 119.9(11) . . ?
C15 C14 C13 121.6(12) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.9(13) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 O3 116.6(12) . . ?
C15 C16 C17 120.0(12) . . ?
O3 C16 C17 123.3(11) . . ?
C16 C17 C18 118.4(11) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C13 C18 C17 122.4(12) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C105 C101 C102 107.5(14) . . ?
C105 C101 Fe1 70.5(8) . . ?
C102 C101 Fe1 69.1(7) . . ?
C105 C101 H101 126.3 . . ?
C102 C101 H101 126.3 . . ?
Fe1 C101 H101 126.3 . . ?
C101 C102 C103 108.6(14) . . ?
C101 C102 Fe1 72.5(8) . . ?
C103 C102 Fe1 70.1(8) . . ?
C101 C102 H102 125.7 . . ?
C103 C102 H102 125.7 . . ?
Fe1 C102 H102 125.7 . . ?
C102 C103 C104 107.7(14) . . ?
C102 C103 Fe1 70.5(8) . . ?
C104 C103 Fe1 71.1(9) . . ?
C102 C103 H103 126.1 . . ?
C104 C103 H103 126.1 . . ?
Fe1 C103 H103 126.1 . . ?
C105 C104 C103 106.3(14) . . ?
C105 C104 Fe1 71.0(8) . . ?
C103 C104 Fe1 69.6(8) . . ?
C105 C104 H104 126.8 . . ?
C103 C104 H104 126.8 . . ?
Fe1 C104 H104 126.8 . . ?
C101 C105 C104 110.0(14) . . ?
C101 C105 Fe1 71.8(7) . . ?
C104 C105 Fe1 70.0(7) . . ?
C101 C105 H105 125.0 . . ?
C104 C105 H105 125.0 . . ?
Fe1 C105 H105 125.0 . . ?
C205 C201 C202 108.5(12) . . ?
C205 C201 Fe2 70.2(7) . . ?
C202 C201 Fe2 69.6(7) . . ?
C205 C201 H201 125.7 . . ?
C202 C201 H201 125.7 . . ?
Fe2 C201 H201 125.7 . . ?
C201 C202 C203 108.0(13) . . ?
C201 C202 Fe2 71.6(8) . . ?
C203 C202 Fe2 70.4(8) . . ?
C201 C202 H202 126.0 . . ?
C203 C202 H202 126.0 . . ?
Fe2 C202 H202 126.0 . . ?
C204 C203 C202 108.0(12) . . ?
C204 C203 Fe2 70.6(8) . . ?
C202 C203 Fe2 70.3(7) . . ?
C204 C203 H203 126.0 . . ?
C202 C203 H203 126.0 . . ?
Fe2 C203 H203 126.0 . . ?
C203 C204 C205 108.0(12) . . ?
C203 C204 Fe2 70.8(7) . . ?
C205 C204 Fe2 70.5(7) . . ?
C203 C204 H204 126.0 . . ?
C205 C204 H204 126.0 . . ?
Fe2 C204 H204 126.0 . . ?
C201 C205 C204 107.4(12) . . ?
C201 C205 Fe2 71.5(7) . . ?
C204 C205 Fe2 69.6(7) . . ?
C201 C205 H205 126.3 . . ?
C204 C205 H205 126.3 . . ?
Fe2 C205 H205 126.3 . . ?
F2 C301 F3 112.5(18) . . ?
F2 C301 F1 105.3(18) . . ?
F3 C301 F1 109.2(17) . . ?
F2 C301 S1 112.2(14) . . ?
F3 C301 S1 110.3(15) . . ?
F1 C301 S1 107.0(14) . . ?
O13 S1 O11 113.9(7) . . ?
O13 S1 O12 114.1(6) . . ?
O11 S1 O12 115.6(7) . . ?
O13 S1 C301 107.3(9) . . ?
O11 S1 C301 102.1(9) . . ?
O12 S1 C301 101.7(7) . . ?
Cl2 C401 Cl1 113.9(11) . . ?
Cl2 C401 H40A 108.8 . . ?
Cl1 C401 H40A 108.8 . . ?
Cl2 C401 H40B 108.8 . . ?
Cl1 C401 H40B 108.8 . . ?
H40A C401 H40B 107.7 . . ?
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 C1 1.795(15) . ?
Fe1 C2 1.919(12) . ?
Fe1 C5 1.966(15) . ?
Fe1 C103 2.081(15) . ?
Fe1 C102 2.086(13) . ?
Fe1 C104 2.100(13) . ?
Fe1 C105 2.113(12) . ?
Fe1 C101 2.130(12) . ?
Fe1 Fe2 2.558(3) . ?
Fe2 C3 1.864(11) . ?
Fe2 C2 1.949(13) . ?
Fe2 C5 2.035(12) . ?
Fe2 C4 2.042(13) . ?
Fe2 C204 2.082(12) . ?
Fe2 C202 2.084(13) . ?
Fe2 C203 2.086(13) . ?
Fe2 C205 2.094(12) . ?
Fe2 C201 2.110(12) . ?
C1 O1 1.111(15) . ?
C2 O2 1.144(14) . ?
O3 C16 1.376(15) . ?
O3 C19 1.423(15) . ?
N1 C3 1.265(15) . ?
N1 C6 1.487(16) . ?
N1 C7 1.494(16) . ?
C3 C4 1.402(17) . ?
C4 C5 1.408(18) . ?
C4 H4 1.0000 . ?
C5 C13 1.488(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.502(19) . ?
C7 C8 1.523(18) . ?
C7 H7 1.0000 . ?
C8 C9 1.52(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.51(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.50(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.535(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.379(16) . ?
C13 C14 1.383(18) . ?
C14 C15 1.365(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(18) . ?
C17 C18 1.392(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C101 C105 1.371(19) . ?
C101 C102 1.39(2) . ?
C101 H101 1.0000 . ?
C102 C103 1.40(2) . ?
C102 H102 1.0000 . ?
C103 C104 1.41(2) . ?
C103 H103 1.0000 . ?
C104 C105 1.40(2) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C205 1.379(19) . ?
C201 C202 1.394(19) . ?
C201 H201 1.0000 . ?
C202 C203 1.400(18) . ?
C202 H202 1.0000 . ?
C203 C204 1.377(19) . ?
C203 H203 1.0000 . ?
C204 C205 1.422(17) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F2 1.27(2) . ?
C301 F3 1.30(2) . ?
C301 F1 1.39(2) . ?
C301 S1 1.83(2) . ?
S1 O13 1.396(11) . ?
S1 O11 1.410(11) . ?
S1 O12 1.419(9) . ?
C401 Cl2 1.71(2) . ?
C401 Cl1 1.75(2) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
