# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_[LFeCl2]
_database_code_depnum_ccdc_archive 'CCDC 2227071'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.3
(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         'C37 H32 Cl2 Fe N2 P2, C4 H8 O'
_chemical_formula_sum            'C41 H40 Cl2 Fe N2 O P2'
_chemical_formula_weight         765.44
_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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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                   15.4950(18)
_cell_length_b                   15.9446(19)
_cell_length_c                   16.3447(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.904(3)
_cell_angle_gamma                90
_cell_volume                     3746.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3903
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      20.207
_cell_measurement_theta_min      2.526
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.9256.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.416
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5536
_reflns_number_total             8576
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.053
_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)+(0.0558P)²+4.7265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim C8 \\sim C9 \\sim C10 \\sim C11: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C24(H24), C4(H4), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_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 0.25244(3) 0.54132(3) 0.52813(3) 0.02367(14) Uani 1 1 d . . . . .
Cl1 Cl 0.34750(7) 0.65189(6) 0.53983(7) 0.0409(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22602(6) 0.44656(6) 0.41678(6) 0.0318(2) Uani 1 1 d . . . . .
P1 P 0.34128(6) 0.47485(5) 0.72735(6) 0.0228(2) Uani 1 1 d . . . . .
P2 P 0.02231(7) 0.69338(6) 0.27009(6) 0.0320(2) Uani 1 1 d . . . . .
N1 N 0.24909(18) 0.50135(18) 0.64557(18) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.12094(18) 0.58706(17) 0.51557(18) 0.0228(6) Uani 1 1 d . . . . .
C3 C 0.4345(2) 0.4687(2) 0.6877(2) 0.0239(7) Uani 1 1 d . . . . .
C1 C 0.0955(2) 0.5697(2) 0.5838(2) 0.0226(7) Uani 1 1 d . . . . .
C2 C 0.0083(2) 0.5901(2) 0.5824(2) 0.0280(8) Uani 1 1 d . . . . .
H2 H -0.008658 0.577247 0.631168 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0538(2) 0.6296(2) 0.5086(3) 0.0325(8) Uani 1 1 d . . . . .
H24 H -0.114389 0.643844 0.505887 0.039 Uiso 1 1 calc R U . . .
C4 C -0.0269(2) 0.6482(2) 0.4385(2) 0.0314(8) Uani 1 1 d . . . . .
H4 H -0.068538 0.676228 0.387870 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0602(2) 0.6257(2) 0.4429(2) 0.0263(7) Uani 1 1 d . . . . .
C6 C 0.1661(2) 0.5267(2) 0.6623(2) 0.0278(8) Uani 1 1 d . . . . .
H6A H 0.184715 0.565145 0.713548 0.033 Uiso 1 1 calc R U . . .
H6B H 0.137385 0.476495 0.677286 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0974(3) 0.6398(2) 0.3711(2) 0.0325(8) Uani 1 1 d . . . . .
H7A H 0.114196 0.584469 0.353958 0.039 Uiso 1 1 calc R U . . .
H7B H 0.155646 0.672577 0.396576 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0949(3) 0.6822(2) 0.2034(2) 0.0329(8) Uani 1 1 d . . . . .
C13 C 0.0484(3) 0.6849(3) 0.1121(3) 0.0430(10) Uani 1 1 d . . . . .
H13 H -0.017156 0.692015 0.087863 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0970(4) 0.6774(3) 0.0563(3) 0.0514(12) Uani 1 1 d . . . . .
H14 H 0.064542 0.679703 -0.005793 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1917(3) 0.6665(3) 0.0901(3) 0.0500(11) Uani 1 1 d . . . . .
H15 H 0.225031 0.662736 0.051852 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2383(3) 0.6611(3) 0.1804(3) 0.0549(12) Uani 1 1 d . . . . .
H16 H 0.303564 0.652063 0.203996 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1904(3) 0.6689(3) 0.2368(3) 0.0497(11) Uani 1 1 d . . . . .
H17 H 0.223180 0.665086 0.298740 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0406(3) 0.8042(2) 0.3039(2) 0.0294(8) Uani 1 1 d . . . . .
C19 C -0.0380(3) 0.8538(3) 0.2899(3) 0.0397(9) Uani 1 1 d . . . . .
H19 H -0.098216 0.829761 0.263885 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0289(3) 0.9381(3) 0.3137(3) 0.0475(11) Uani 1 1 d . . . . .
H20 H -0.082747 0.971261 0.303735 0.057 Uiso 1 1 calc R U . . .
C21 C 0.0578(3) 0.9733(3) 0.3514(3) 0.0471(11) Uani 1 1 d . . . . .
H21 H 0.063906 1.030912 0.367242 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1359(3) 0.9250(3) 0.3663(3) 0.0429(10) Uani 1 1 d . . . . .
H22 H 0.195881 0.949429 0.392903 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1276(3) 0.8410(2) 0.3427(2) 0.0352(9) Uani 1 1 d . . . . .
H23 H 0.181965 0.808327 0.353143 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3394(2) 0.3738(2) 0.7771(2) 0.0242(7) Uani 1 1 d . . . . .
C26 C 0.2628(3) 0.3490(2) 0.7962(2) 0.0324(8) Uani 1 1 d . . . . .
H26 H 0.210190 0.384720 0.781975 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2634(3) 0.2716(3) 0.8363(2) 0.0380(9) Uani 1 1 d . . . . .
H27 H 0.211356 0.254820 0.849701 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3392(3) 0.2198(3) 0.8564(3) 0.0416(10) Uani 1 1 d . . . . .
H28 H 0.339258 0.167169 0.883715 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4149(3) 0.2430(2) 0.8375(3) 0.0373(9) Uani 1 1 d . . . . .
H29 H 0.466802 0.206402 0.851144 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4156(2) 0.3204(2) 0.7983(2) 0.0300(8) Uani 1 1 d . . . . .
H30 H 0.468459 0.336832 0.785902 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4233(2) 0.4187(2) 0.6146(2) 0.0295(8) Uani 1 1 d . . . . .
H31 H 0.367308 0.387952 0.587274 0.035 Uiso 1 1 calc R U . . .
C32 C 0.4934(3) 0.4136(3) 0.5819(3) 0.0370(9) Uani 1 1 d . . . . .
H32 H 0.485164 0.379963 0.531577 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5755(3) 0.4573(3) 0.6219(3) 0.0442(10) Uani 1 1 d . . . . .
H33 H 0.623686 0.453720 0.599286 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5869(3) 0.5060(3) 0.6948(3) 0.0473(11) Uani 1 1 d . . . . .
H34 H 0.643457 0.535780 0.722532 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5171(3) 0.5122(2) 0.7285(3) 0.0362(9) Uani 1 1 d . . . . .
H35 H 0.525710 0.545930 0.778855 0.043 Uiso 1 1 calc R U . . .
C36 C 0.3701(2) 0.5491(2) 0.8167(2) 0.0299(8) Uani 1 1 d . . . . .
C37 C 0.3701(3) 0.6337(2) 0.7960(3) 0.0408(10) Uani 1 1 d . . . . .
H37 H 0.356169 0.650793 0.736765 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3907(3) 0.6929(3) 0.8631(4) 0.0570(13) Uani 1 1 d . . . . .
H38 H 0.391982 0.750700 0.849640 0.068 Uiso 1 1 calc R U . . .
C39 C 0.4093(3) 0.6685(3) 0.9489(3) 0.0627(15) Uani 1 1 d . . . . .
H39 H 0.422454 0.709608 0.993988 0.075 Uiso 1 1 calc R U . . .
C40 C 0.4087(3) 0.5853(3) 0.9693(3) 0.0546(13) Uani 1 1 d . . . . .
H40 H 0.421544 0.568797 1.028528 0.066 Uiso 1 1 calc R U . . .
C41 C 0.3896(3) 0.5248(3) 0.9036(2) 0.0385(9) Uani 1 1 d . . . . .
H41 H 0.389756 0.467073 0.917932 0.046 Uiso 1 1 calc R U . . .
O1 O 0.6567(4) 0.5971(3) 0.9294(3) 0.1119(13) Uani 1 1 d . U . . .
C8 C 0.7944(5) 0.6457(5) 0.9200(5) 0.1072(16) Uani 1 1 d . U . . .
H8A H 0.859150 0.650946 0.962843 0.129 Uiso 1 1 calc R U . . .
H8B H 0.794938 0.638925 0.860035 0.129 Uiso 1 1 calc R U . . .
C9 C 0.7456(6) 0.5749(5) 0.9431(6) 0.1158(18) Uani 1 1 d . U . . .
H9A H 0.745624 0.525448 0.906456 0.139 Uiso 1 1 calc R U . . .
H9B H 0.778661 0.559415 1.005800 0.139 Uiso 1 1 calc R U . . .
C10 C 0.6480(5) 0.6810(4) 0.9145(4) 0.0871(14) Uani 1 1 d . U . . .
H10A H 0.624014 0.707530 0.956524 0.104 Uiso 1 1 calc R U . . .
H10B H 0.602699 0.691607 0.854020 0.104 Uiso 1 1 calc R U . . .
C11 C 0.7380(4) 0.7187(4) 0.9246(4) 0.0821(14) Uani 1 1 d . U . . .
H11A H 0.765921 0.747838 0.982034 0.099 Uiso 1 1 calc R U . . .
H11B H 0.731207 0.758991 0.876559 0.099 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
Fe1 Cl1 2.2592(10) . ?
Fe1 Cl2 2.2818(10) . ?
Fe1 N1 2.041(3) . ?
Fe1 N2 2.101(3) . ?
P1 N1 1.607(3) . ?
P1 C3 1.793(3) . ?
P1 C25 1.810(3) . ?
P1 C36 1.803(4) . ?
P2 C7 1.837(4) . ?
P2 C12 1.843(4) . ?
P2 C18 1.842(4) . ?
N1 C6 1.468(4) . ?
N2 C1 1.342(4) . ?
N2 C5 1.358(4) . ?
C3 C31 1.392(5) . ?
C3 C35 1.388(5) . ?
C1 C2 1.382(5) . ?
C1 C6 1.506(5) . ?
C2 H2 0.9500 . ?
C2 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C4 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(5) . ?
C5 C7 1.504(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 C13 1.395(5) . ?
C12 C17 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(5) . ?
C18 C23 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C23 H23 0.9500 . ?
C25 C26 1.393(5) . ?
C25 C30 1.390(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(5) . ?
C36 C41 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9500 . ?
O1 C9 1.358(8) . ?
O1 C10 1.359(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.484(10) . ?
C8 C11 1.474(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.469(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?

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
Cl1 Fe1 Cl2 120.10(4) . . ?
N1 Fe1 Cl1 114.11(9) . . ?
N1 Fe1 Cl2 118.90(9) . . ?
N1 Fe1 N2 80.58(11) . . ?
N2 Fe1 Cl1 108.37(8) . . ?
N2 Fe1 Cl2 105.85(8) . . ?
N1 P1 C3 107.43(15) . . ?
N1 P1 C25 116.74(15) . . ?
N1 P1 C36 112.09(16) . . ?
C3 P1 C25 105.31(15) . . ?
C3 P1 C36 109.85(16) . . ?
C36 P1 C25 105.13(17) . . ?
C7 P2 C12 99.47(17) . . ?
C7 P2 C18 101.61(17) . . ?
C18 P2 C12 102.21(16) . . ?
P1 N1 Fe1 122.54(15) . . ?
C6 N1 Fe1 114.9(2) . . ?
C6 N1 P1 119.1(2) . . ?
C1 N2 Fe1 115.0(2) . . ?
C1 N2 C5 119.9(3) . . ?
C5 N2 Fe1 125.0(2) . . ?
C31 C3 P1 118.8(3) . . ?
C35 C3 P1 121.5(3) . . ?
C35 C3 C31 119.8(3) . . ?
N2 C1 C2 121.8(3) . . ?
N2 C1 C6 117.2(3) . . ?
C2 C1 C6 121.1(3) . . ?
C1 C2 H2 120.7 . . ?
C24 C2 C1 118.7(3) . . ?
C24 C2 H2 120.7 . . ?
C2 C24 H24 120.3 . . ?
C2 C24 C4 119.4(3) . . ?
C4 C24 H24 120.3 . . ?
C24 C4 H4 120.2 . . ?
C5 C4 C24 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
N2 C5 C4 120.8(3) . . ?
N2 C5 C7 114.1(3) . . ?
C4 C5 C7 125.2(3) . . ?
N1 C6 C1 112.0(3) . . ?
N1 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
P2 C7 H7A 107.8 . . ?
P2 C7 H7B 107.8 . . ?
C5 C7 P2 118.1(3) . . ?
C5 C7 H7A 107.8 . . ?
C5 C7 H7B 107.8 . . ?
H7A C7 H7B 107.1 . . ?
C13 C12 P2 116.4(3) . . ?
C17 C12 P2 125.3(3) . . ?
C17 C12 C13 118.3(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 P2 117.8(3) . . ?
C23 C18 P2 123.8(3) . . ?
C23 C18 C19 118.4(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C26 C25 P1 120.7(3) . . ?
C30 C25 P1 120.1(3) . . ?
C30 C25 C26 119.1(3) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.3(3) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C3 C31 H31 120.0 . . ?
C32 C31 C3 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C3 C35 C34 119.3(4) . . ?
C3 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 P1 117.5(3) . . ?
C37 C36 C41 119.9(3) . . ?
C41 C36 P1 122.6(3) . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.1(4) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.9(4) . . ?
C40 C41 H41 120.1 . . ?
C9 O1 C10 108.3(6) . . ?
H8A C8 H8B 109.1 . . ?
C9 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
C11 C8 H8A 111.2 . . ?
C11 C8 H8B 111.2 . . ?
C11 C8 C9 102.7(6) . . ?
O1 C9 C8 109.9(6) . . ?
O1 C9 H9A 109.7 . . ?
O1 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 C11 110.9(6) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C8 C11 H11A 111.1 . . ?
C8 C11 H11B 111.1 . . ?
C10 C11 C8 103.1(6) . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?

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 N1 C6 C1 6.1(4) . . . . ?
Fe1 N2 C1 C2 -175.1(3) . . . . ?
Fe1 N2 C1 C6 4.7(4) . . . . ?
Fe1 N2 C5 C4 175.3(3) . . . . ?
Fe1 N2 C5 C7 -4.3(4) . . . . ?
P1 N1 C6 C1 165.5(2) . . . . ?
P1 C3 C31 C32 179.1(3) . . . . ?
P1 C3 C35 C34 -179.5(3) . . . . ?
P1 C25 C26 C27 -178.6(3) . . . . ?
P1 C25 C30 C29 179.3(3) . . . . ?
P1 C36 C37 C38 179.1(3) . . . . ?
P1 C36 C41 C40 -178.2(3) . . . . ?
P2 C12 C13 C14 179.7(3) . . . . ?
P2 C12 C17 C16 179.9(4) . . . . ?
P2 C18 C19 C20 -179.7(3) . . . . ?
P2 C18 C23 C22 179.9(3) . . . . ?
N1 P1 C3 C31 -53.7(3) . . . . ?
N1 P1 C3 C35 126.7(3) . . . . ?
N1 P1 C25 C26 -45.7(3) . . . . ?
N1 P1 C25 C30 135.5(3) . . . . ?
N1 P1 C36 C37 -47.9(3) . . . . ?
N1 P1 C36 C41 130.5(3) . . . . ?
N2 C1 C2 C24 -0.2(5) . . . . ?
N2 C1 C6 N1 -7.1(4) . . . . ?
N2 C5 C7 P2 -178.9(2) . . . . ?
C3 P1 N1 Fe1 -10.6(2) . . . . ?
C3 P1 N1 C6 -168.4(2) . . . . ?
C3 P1 C25 C26 -164.7(3) . . . . ?
C3 P1 C25 C30 16.4(3) . . . . ?
C3 P1 C36 C37 71.4(3) . . . . ?
C3 P1 C36 C41 -110.2(3) . . . . ?
C3 C31 C32 C33 0.8(6) . . . . ?
C1 N2 C5 C4 0.6(5) . . . . ?
C1 N2 C5 C7 -179.0(3) . . . . ?
C1 C2 C24 C4 -0.5(5) . . . . ?
C2 C1 C6 N1 172.7(3) . . . . ?
C2 C24 C4 C5 1.2(5) . . . . ?
C24 C4 C5 N2 -1.3(5) . . . . ?
C24 C4 C5 C7 178.3(3) . . . . ?
C4 C5 C7 P2 1.5(5) . . . . ?
C5 N2 C1 C2 0.1(5) . . . . ?
C5 N2 C1 C6 179.9(3) . . . . ?
C6 C1 C2 C24 180.0(3) . . . . ?
C7 P2 C12 C13 155.5(3) . . . . ?
C7 P2 C12 C17 -22.5(4) . . . . ?
C7 P2 C18 C19 -128.4(3) . . . . ?
C7 P2 C18 C23 51.4(3) . . . . ?
C12 P2 C7 C5 -173.7(3) . . . . ?
C12 P2 C18 C19 129.1(3) . . . . ?
C12 P2 C18 C23 -51.1(3) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C13 C12 C17 C16 1.9(7) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C14 C15 C16 C17 -1.8(8) . . . . ?
C15 C16 C17 C12 0.0(8) . . . . ?
C17 C12 C13 C14 -2.1(6) . . . . ?
C18 P2 C7 C5 81.7(3) . . . . ?
C18 P2 C12 C13 -100.3(3) . . . . ?
C18 P2 C12 C17 81.7(4) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C21 C22 C23 C18 -0.1(6) . . . . ?
C23 C18 C19 C20 0.5(6) . . . . ?
C25 P1 N1 Fe1 -128.50(18) . . . . ?
C25 P1 N1 C6 73.7(3) . . . . ?
C25 P1 C3 C31 71.4(3) . . . . ?
C25 P1 C3 C35 -108.2(3) . . . . ?
C25 P1 C36 C37 -175.7(3) . . . . ?
C25 P1 C36 C41 2.7(3) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C28 C29 C30 C25 -0.8(6) . . . . ?
C30 C25 C26 C27 0.2(5) . . . . ?
C31 C3 C35 C34 0.9(5) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C33 C34 C35 C3 -0.1(6) . . . . ?
C35 C3 C31 C32 -1.2(5) . . . . ?
C36 P1 N1 Fe1 110.2(2) . . . . ?
C36 P1 N1 C6 -47.6(3) . . . . ?
C36 P1 C3 C31 -175.9(3) . . . . ?
C36 P1 C3 C35 4.5(3) . . . . ?
C36 P1 C25 C26 79.3(3) . . . . ?
C36 P1 C25 C30 -99.6(3) . . . . ?
C36 C37 C38 C39 -1.2(6) . . . . ?
C37 C36 C41 C40 0.2(6) . . . . ?
C37 C38 C39 C40 0.8(7) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C39 C40 C41 C36 -0.5(6) . . . . ?
C41 C36 C37 C38 0.7(6) . . . . ?
O1 C10 C11 C8 16.9(8) . . . . ?
C9 O1 C10 C11 -4.1(8) . . . . ?
C9 C8 C11 C10 -21.5(8) . . . . ?
C10 O1 C9 C8 -10.8(9) . . . . ?
C11 C8 C9 O1 20.8(9) . . . . ?

_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_[LFe(NCtBu)3](OTf)2
_database_code_depnum_ccdc_archive 'CCDC 2227074'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.3
(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         'C52 H59 Fe N5 P2, 2(Cl), C H2 Cl2'
_chemical_formula_sum            'C53 H61 Cl4 Fe N5 P2'
_chemical_formula_weight         1027.65
_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'
Cl Cl 0.1484 0.1585 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   13.298(5)
_cell_length_b                   17.214(5)
_cell_length_c                   25.028(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.507(13)
_cell_angle_gamma                90
_cell_volume                     5546(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9311
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.119
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0887 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.9491.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            154394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.029
_diffrn_reflns_theta_min         1.594
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8858
_reflns_number_total             10914
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         10914
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+9.5819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 C20-C19 \\sim C20A-C19
 with sigma of 0.02
 C22-C19 \\sim C22A-C19
 with sigma of 0.02
 C21-C19 \\sim C21A-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20 \\sim C22 \\sim C19 \\sim C21: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
C20 \\sim C22 \\sim C21 \\sim C19 \\sim C20A \\sim C22A \\sim C21A: within 2A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
4. Others
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C53(H53A,H53B)
5.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C48(H48), C2(H2), C4(H4), C24(H24), C39(H39), C44(H44), C3(H3),
 C49(H49), C37(H37), C25(H25), C40(H40), C45(H45), C43(H43), C33(H33), C38(H38),
  C50(H50), C32(H32), C34(H34), C30(H30), C31(H31), C52(H52), C51(H51),
 C46(H46), C42(H42), C26(H26), C28(H28), C27(H27)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C12(H12A,H12B,
 H12C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C18(H18A,
 H18B,H18C), C21(H21A,H21B,H21C), C20A(H20D,H20E,H20F), C22A(H22D,H22E,H22F),
 C21A(H21D,H21E,H21F)
;
_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 0.65336(3) 0.76334(2) 0.39983(2) 0.01784(11) Uani 1 1 d . . . . .
Cl4 Cl 0.63561(7) 0.31481(5) 0.37383(3) 0.0377(2) Uani 1 1 d . . . . .
Cl3 Cl 0.20006(6) 0.92573(5) 0.32540(3) 0.03263(18) Uani 1 1 d . . . . .
P2 P 0.55083(6) 0.84148(4) 0.34026(3) 0.02140(16) Uani 1 1 d . . . . .
P1 P 0.80204(6) 0.62259(4) 0.46973(3) 0.02052(16) Uani 1 1 d . . . . .
N1 N 0.70620(18) 0.68210(14) 0.46075(9) 0.0215(5) Uani 1 1 d . . . . .
N4 N 0.8467(2) 0.80259(15) 0.36375(10) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.53126(18) 0.75554(13) 0.43240(10) 0.0211(5) Uani 1 1 d . . . . .
C36 C 0.7646(2) 0.50626(18) 0.38846(13) 0.0292(7) Uani 1 1 d . . . . .
H36 H 0.721765 0.482215 0.408844 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9273(2) 0.66782(17) 0.49766(11) 0.0221(6) Uani 1 1 d . . . . .
C48 C 0.6571(3) 0.9796(2) 0.34857(17) 0.0452(9) Uani 1 1 d . . . . .
H48 H 0.712170 0.947684 0.343447 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6973(2) 0.84608(17) 0.45001(11) 0.0218(6) Uani 1 1 d . . . . .
C10 C 0.5993(2) 0.68271(17) 0.34871(12) 0.0239(6) Uani 1 1 d . . . . .
N3 N 0.7223(2) 0.89582(15) 0.48127(10) 0.0278(6) Uani 1 1 d . . . . .
N5 N 0.5569(2) 0.63730(16) 0.31696(12) 0.0368(7) Uani 1 1 d . . . . .
C1 C 0.5511(2) 0.72787(16) 0.48432(12) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.4758(3) 0.7295(2) 0.51415(14) 0.0346(7) Uani 1 1 d . . . . .
H2 H 0.490476 0.710119 0.550841 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5375(2) 0.83208(18) 0.26646(12) 0.0260(6) Uani 1 1 d . . . . .
C15 C 0.9385(2) 0.83654(19) 0.35005(13) 0.0306(7) Uani 1 1 d . . . . .
C4 C 0.3586(2) 0.7875(2) 0.43528(14) 0.0335(7) Uani 1 1 d . . . . .
H4 H 0.292077 0.807830 0.417752 0.040 Uiso 1 1 calc R U . . .
C47 C 0.5635(3) 0.94626(18) 0.35048(12) 0.0291(7) Uani 1 1 d . . . . .
C35 C 0.8138(2) 0.57679(17) 0.40631(12) 0.0234(6) Uani 1 1 d . . . . .
C24 C 0.9293(2) 0.74643(18) 0.51189(12) 0.0264(6) Uani 1 1 d . . . . .
H24 H 0.865997 0.774294 0.507254 0.032 Uiso 1 1 calc R U . . .
C39 C 0.8861(3) 0.5771(2) 0.32662(14) 0.0351(7) Uani 1 1 d . . . . .
H39 H 0.925920 0.601950 0.304932 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4230(2) 0.81265(18) 0.34944(12) 0.0258(6) Uani 1 1 d . . . . .
H7A H 0.374869 0.857460 0.342137 0.031 Uiso 1 1 calc R U . . .
H7B H 0.393359 0.770601 0.323239 0.031 Uiso 1 1 calc R U . . .
C44 C 0.5151(3) 0.8232(2) 0.15327(14) 0.0456(9) Uani 1 1 d . . . . .
H44 H 0.507143 0.820513 0.114521 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6601(2) 0.69961(18) 0.50719(12) 0.0253(6) Uani 1 1 d . . . . .
H6A H 0.701561 0.739975 0.531121 0.030 Uiso 1 1 calc R U . . .
H6B H 0.659726 0.652314 0.529651 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3794(3) 0.7598(2) 0.48931(16) 0.0400(8) Uani 1 1 d . . . . .
H3 H 0.327021 0.761815 0.509058 0.048 Uiso 1 1 calc R U . . .
C49 C 0.6711(4) 1.0595(2) 0.3541(2) 0.0588(12) Uani 1 1 d . . . . .
H49 H 0.735901 1.081744 0.352849 0.071 Uiso 1 1 calc R U . . .
C37 C 0.7788(3) 0.47151(19) 0.34073(14) 0.0357(8) Uani 1 1 d . . . . .
H37 H 0.746966 0.422860 0.329201 0.043 Uiso 1 1 calc R U . . .
C29 C 0.7845(2) 0.54542(17) 0.51614(13) 0.0267(6) Uani 1 1 d . . . . .
C5 C 0.4366(2) 0.78496(17) 0.40764(12) 0.0246(6) Uani 1 1 d . . . . .
C25 C 1.0237(3) 0.78413(19) 0.53284(14) 0.0322(7) Uani 1 1 d . . . . .
H25 H 1.024424 0.837734 0.541962 0.039 Uiso 1 1 calc R U . . .
C40 C 0.8754(2) 0.61147(18) 0.37544(13) 0.0289(7) Uani 1 1 d . . . . .
H40 H 0.910319 0.658813 0.387670 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4352(3) 0.8521(3) 0.17356(14) 0.0466(9) Uani 1 1 d . . . . .
H45 H 0.372362 0.868222 0.148706 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6069(3) 0.7979(2) 0.18886(14) 0.0400(8) Uani 1 1 d . . . . .
H43 H 0.661774 0.778255 0.174712 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6684(3) 0.4498(2) 0.53868(17) 0.0458(9) Uani 1 1 d . . . . .
H33 H 0.602342 0.425263 0.530901 0.055 Uiso 1 1 calc R U . . .
C38 C 0.8384(3) 0.5067(2) 0.31001(14) 0.0367(8) Uani 1 1 d . . . . .
H38 H 0.846784 0.482626 0.277265 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5925(4) 1.1065(2) 0.36133(19) 0.0621(13) Uani 1 1 d . . . . .
H50 H 0.602522 1.161022 0.365311 0.074 Uiso 1 1 calc R U . . .
C32 C 0.7468(3) 0.4262(2) 0.58368(17) 0.0485(10) Uani 1 1 d . . . . .
H32 H 0.734136 0.385313 0.606618 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6873(3) 0.50937(19) 0.50523(14) 0.0338(7) Uani 1 1 d . . . . .
H34 H 0.633703 0.525849 0.474600 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9568(3) 0.9152(2) 0.37950(19) 0.0517(10) Uani 1 1 d . . . . .
H16A H 0.898519 0.950012 0.363895 0.077 Uiso 1 1 calc R U . . .
H16B H 1.021303 0.938166 0.374477 0.077 Uiso 1 1 calc R U . . .
H16C H 0.962434 0.907887 0.418967 0.077 Uiso 1 1 calc R U . . .
C13 C 0.7935(4) 0.9153(3) 0.57828(16) 0.0695(15) Uani 1 1 d . . . . .
H13A H 0.746577 0.874755 0.585233 0.104 Uiso 1 1 calc R U . . .
H13B H 0.806119 0.953319 0.608349 0.104 Uiso 1 1 calc R U . . .
H13C H 0.859545 0.891686 0.576262 0.104 Uiso 1 1 calc R U . . .
C20 C 0.4763(6) 0.5103(3) 0.3048(3) 0.0646(19) Uani 0.806(12) 1 d D U P A 1
H20A H 0.543858 0.487316 0.322423 0.097 Uiso 0.806(12) 1 calc R U P A 1
H20B H 0.435769 0.473756 0.277865 0.097 Uiso 0.806(12) 1 calc R U P A 1
H20C H 0.438737 0.521757 0.333000 0.097 Uiso 0.806(12) 1 calc R U P A 1
C30 C 0.8621(3) 0.52157(19) 0.56170(13) 0.0316(7) Uani 1 1 d . . . . .
H30 H 0.928279 0.545947 0.569927 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8197(4) 1.0133(3) 0.5093(2) 0.0755(15) Uani 1 1 d . . . . .
H12A H 0.883556 0.986366 0.507170 0.113 Uiso 1 1 calc R U . . .
H12B H 0.836511 1.053928 0.537567 0.113 Uiso 1 1 calc R U . . .
H12C H 0.787290 1.036763 0.473498 0.113 Uiso 1 1 calc R U . . .
C17 C 1.0315(3) 0.7837(2) 0.37272(18) 0.0459(9) Uani 1 1 d . . . . .
H17A H 1.038554 0.774631 0.412142 0.069 Uiso 1 1 calc R U . . .
H17B H 1.094718 0.808496 0.367545 0.069 Uiso 1 1 calc R U . . .
H17C H 1.020974 0.733967 0.353016 0.069 Uiso 1 1 calc R U . . .
C31 C 0.8419(3) 0.4615(2) 0.59522(15) 0.0439(9) Uani 1 1 d . . . . .
H31 H 0.894702 0.445099 0.626239 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6429(4) 0.9949(3) 0.5244(2) 0.0684(14) Uani 1 1 d . . . . .
H14A H 0.611965 1.016021 0.487650 0.103 Uiso 1 1 calc R U . . .
H14B H 0.655703 1.037130 0.551538 0.103 Uiso 1 1 calc R U . . .
H14C H 0.595304 0.957028 0.534105 0.103 Uiso 1 1 calc R U . . .
C52 C 0.4823(3) 0.9937(2) 0.35703(17) 0.0477(9) Uani 1 1 d . . . . .
H52 H 0.416918 0.971940 0.357566 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3929(5) 0.6284(5) 0.2491(4) 0.076(2) Uani 0.806(12) 1 d D U P A 1
H22A H 0.355195 0.640124 0.277102 0.114 Uiso 0.806(12) 1 calc R U P A 1
H22B H 0.349470 0.595958 0.220151 0.114 Uiso 0.806(12) 1 calc R U P A 1
H22C H 0.409747 0.676987 0.232803 0.114 Uiso 0.806(12) 1 calc R U P A 1
C51 C 0.4988(4) 1.0736(2) 0.3628(2) 0.0658(13) Uani 1 1 d . . . . .
H51 H 0.444183 1.106165 0.367772 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7722(2) 0.78267(16) 0.37571(11) 0.0211(6) Uani 1 1 d . . . . .
C46 C 0.4462(3) 0.8578(2) 0.23012(13) 0.0365(8) Uani 1 1 d . . . . .
H46 H 0.391841 0.879183 0.243949 0.044 Uiso 1 1 calc R U . . .
C42 C 0.6174(3) 0.80182(19) 0.24576(13) 0.0319(7) Uani 1 1 d . . . . .
H42 H 0.679374 0.783767 0.270474 0.038 Uiso 1 1 calc R U . . .
C18 C 0.9156(3) 0.8463(3) 0.28806(15) 0.0483(10) Uani 1 1 d . . . . .
H18A H 0.905441 0.795097 0.270365 0.072 Uiso 1 1 calc R U . . .
H18B H 0.974112 0.872579 0.278509 0.072 Uiso 1 1 calc R U . . .
H18C H 0.852516 0.877434 0.275178 0.072 Uiso 1 1 calc R U . . .
C26 C 1.1160(3) 0.7441(2) 0.54041(14) 0.0339(7) Uani 1 1 d . . . . .
H26 H 1.179962 0.769906 0.555481 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7448(3) 0.9552(2) 0.52451(14) 0.0359(8) Uani 1 1 d . . . . .
C21 C 0.5524(5) 0.5693(5) 0.2321(3) 0.0689(18) Uani 0.806(12) 1 d D U P A 1
H21A H 0.567565 0.618461 0.216042 0.103 Uiso 0.806(12) 1 calc R U P A 1
H21B H 0.510367 0.536297 0.203000 0.103 Uiso 0.806(12) 1 calc R U P A 1
H21C H 0.617617 0.542658 0.249306 0.103 Uiso 0.806(12) 1 calc R U P A 1
C19 C 0.4925(3) 0.5854(2) 0.27565(18) 0.0569(11) Uani 1 1 d D U . . .
C28 C 1.0218(2) 0.62839(19) 0.50417(13) 0.0290(7) Uani 1 1 d . . . . .
H28 H 1.021878 0.575412 0.493549 0.035 Uiso 1 1 calc R U . . .
C27 C 1.1156(2) 0.6661(2) 0.52603(13) 0.0323(7) Uani 1 1 d . . . . .
H27 H 1.179273 0.638669 0.531111 0.039 Uiso 1 1 calc R U . . .
C20A C 0.526(3) 0.5036(10) 0.2872(12) 0.063(3) Uani 0.194(12) 1 d D U P A 2
H20D H 0.590331 0.494631 0.275875 0.095 Uiso 0.194(12) 1 calc R U P A 2
H20E H 0.471623 0.468731 0.266610 0.095 Uiso 0.194(12) 1 calc R U P A 2
H20F H 0.537816 0.493315 0.326835 0.095 Uiso 0.194(12) 1 calc R U P A 2
C22A C 0.3808(14) 0.6079(19) 0.2723(15) 0.065(4) Uani 0.194(12) 1 d D U P A 2
H22D H 0.369985 0.662495 0.261255 0.098 Uiso 0.194(12) 1 calc R U P A 2
H22E H 0.366379 0.600761 0.308550 0.098 Uiso 0.194(12) 1 calc R U P A 2
H22F H 0.333976 0.575061 0.245089 0.098 Uiso 0.194(12) 1 calc R U P A 2
C21A C 0.533(2) 0.5989(18) 0.2237(9) 0.067(3) Uani 0.194(12) 1 d D U P A 2
H21D H 0.501887 0.646582 0.205241 0.101 Uiso 0.194(12) 1 calc R U P A 2
H21E H 0.512892 0.554749 0.198504 0.101 Uiso 0.194(12) 1 calc R U P A 2
H21F H 0.608389 0.603841 0.234357 0.101 Uiso 0.194(12) 1 calc R U P A 2
Cl1 Cl 0.18209(11) 0.76708(12) 0.16692(7) 0.0995(5) Uani 1 1 d . . . . .
Cl2 Cl 0.12573(14) 0.69361(11) 0.25907(7) 0.1013(5) Uani 1 1 d . . . . .
C53 C 0.1111(4) 0.7802(4) 0.2178(2) 0.0756(15) Uani 1 1 d . . . . .
H53A H 0.036820 0.789382 0.199885 0.091 Uiso 1 1 calc R U . . .
H53B H 0.138249 0.825675 0.241223 0.091 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
Fe1 P2 2.2074(9) . ?
Fe1 N1 2.058(2) . ?
Fe1 N2 1.996(2) . ?
Fe1 C8 1.892(3) . ?
Fe1 C10 1.903(3) . ?
Fe1 C9 1.857(3) . ?
P2 C41 1.818(3) . ?
P2 C47 1.824(3) . ?
P2 C7 1.839(3) . ?
P1 N1 1.606(2) . ?
P1 C23 1.812(3) . ?
P1 C35 1.814(3) . ?
P1 C29 1.818(3) . ?
N1 C6 1.475(4) . ?
N4 C15 1.470(4) . ?
N4 C9 1.156(4) . ?
N2 C1 1.346(4) . ?
N2 C5 1.354(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.398(4) . ?
C36 C37 1.390(5) . ?
C23 C24 1.398(4) . ?
C23 C28 1.402(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.381(5) . ?
C48 C49 1.391(6) . ?
C8 N3 1.151(4) . ?
C10 N5 1.156(4) . ?
N3 C11 1.464(4) . ?
N5 C19 1.469(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.500(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(5) . ?
C41 C46 1.395(4) . ?
C41 C42 1.394(5) . ?
C15 C16 1.532(5) . ?
C15 C17 1.526(5) . ?
C15 C18 1.514(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.395(5) . ?
C4 C5 1.385(4) . ?
C47 C52 1.396(5) . ?
C35 C40 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C39 C38 1.382(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C5 1.500(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C44 C43 1.389(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.368(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(5) . ?
C29 C34 1.397(5) . ?
C29 C30 1.394(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(5) . ?
C40 H40 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.390(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.397(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(6) . ?
C33 C34 1.386(5) . ?
C38 H38 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.377(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.367(6) . ?
C34 H34 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.506(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.526(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.524(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C31 H31 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C11 1.517(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.395(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C19 1.518(6) . ?
C51 H51 0.9500 . ?
C46 H46 0.9500 . ?
C42 H42 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.389(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C19 1.528(8) . ?
C19 C20A 1.483(16) . ?
C19 C22A 1.517(17) . ?
C19 C21A 1.541(18) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(5) . ?
C27 H27 0.9500 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
Cl1 C53 1.779(5) . ?
Cl2 C53 1.796(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

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
N1 Fe1 P2 162.31(7) . . ?
N2 Fe1 P2 83.62(8) . . ?
N2 Fe1 N1 79.25(10) . . ?
C8 Fe1 P2 91.46(9) . . ?
C8 Fe1 N1 91.62(11) . . ?
C8 Fe1 N2 85.81(11) . . ?
C8 Fe1 C10 175.91(12) . . ?
C10 Fe1 P2 85.69(9) . . ?
C10 Fe1 N1 90.22(11) . . ?
C10 Fe1 N2 90.95(11) . . ?
C9 Fe1 P2 95.92(9) . . ?
C9 Fe1 N1 101.66(11) . . ?
C9 Fe1 N2 172.03(11) . . ?
C9 Fe1 C8 86.25(12) . . ?
C9 Fe1 C10 96.96(13) . . ?
C41 P2 Fe1 121.22(10) . . ?
C41 P2 C47 102.28(14) . . ?
C41 P2 C7 104.20(14) . . ?
C47 P2 Fe1 119.22(10) . . ?
C47 P2 C7 107.78(15) . . ?
C7 P2 Fe1 100.65(10) . . ?
N1 P1 C23 113.59(13) . . ?
N1 P1 C35 113.21(13) . . ?
N1 P1 C29 109.34(14) . . ?
C23 P1 C35 104.58(13) . . ?
C23 P1 C29 108.67(14) . . ?
C35 P1 C29 107.13(14) . . ?
P1 N1 Fe1 130.43(14) . . ?
C6 N1 Fe1 108.23(17) . . ?
C6 N1 P1 119.46(19) . . ?
C9 N4 C15 173.8(3) . . ?
C1 N2 Fe1 115.78(19) . . ?
C1 N2 C5 120.6(3) . . ?
C5 N2 Fe1 123.1(2) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.7(3) . . ?
C24 C23 P1 118.1(2) . . ?
C24 C23 C28 118.7(3) . . ?
C28 C23 P1 123.2(2) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(4) . . ?
C49 C48 H48 119.8 . . ?
N3 C8 Fe1 178.3(3) . . ?
N5 C10 Fe1 173.1(3) . . ?
C8 N3 C11 173.0(3) . . ?
C10 N5 C19 173.5(3) . . ?
N2 C1 C2 121.1(3) . . ?
N2 C1 C6 114.9(3) . . ?
C2 C1 C6 123.9(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C46 C41 P2 118.8(2) . . ?
C42 C41 P2 121.4(2) . . ?
C42 C41 C46 119.8(3) . . ?
N4 C15 C16 106.3(3) . . ?
N4 C15 C17 108.6(3) . . ?
N4 C15 C18 108.5(3) . . ?
C17 C15 C16 109.4(3) . . ?
C18 C15 C16 111.2(3) . . ?
C18 C15 C17 112.5(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C48 C47 P2 117.3(3) . . ?
C48 C47 C52 119.4(3) . . ?
C52 C47 P2 123.2(3) . . ?
C36 C35 P1 121.4(2) . . ?
C40 C35 P1 119.4(2) . . ?
C40 C35 C36 119.2(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(3) . . ?
P2 C7 H7A 110.0 . . ?
P2 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C5 C7 P2 108.5(2) . . ?
C5 C7 H7A 110.0 . . ?
C5 C7 H7B 110.0 . . ?
C45 C44 H44 119.6 . . ?
C45 C44 C43 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
N1 C6 C1 108.6(2) . . ?
N1 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C1 C6 H6A 110.0 . . ?
C1 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(4) . . ?
C50 C49 H49 119.7 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C34 C29 P1 117.4(2) . . ?
C30 C29 P1 123.4(3) . . ?
C30 C29 C34 119.2(3) . . ?
N2 C5 C4 120.7(3) . . ?
N2 C5 C7 115.8(3) . . ?
C4 C5 C7 123.5(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C35 C40 C39 120.4(3) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C43 H43 120.4 . . ?
C44 C43 C42 119.1(3) . . ?
C42 C43 H43 120.4 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.5(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C47 C52 H52 120.6 . . ?
C51 C52 C47 118.9(4) . . ?
C51 C52 H52 120.6 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
C50 C51 C52 121.5(4) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
N4 C9 Fe1 172.3(3) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 C41 119.6(3) . . ?
C45 C46 H46 120.2 . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
N3 C11 C13 107.7(3) . . ?
N3 C11 C12 107.4(3) . . ?
N3 C11 C14 107.2(3) . . ?
C13 C11 C12 111.1(4) . . ?
C13 C11 C14 113.0(4) . . ?
C14 C11 C12 110.1(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
N5 C19 C20 107.8(4) . . ?
N5 C19 C22 107.6(4) . . ?
N5 C19 C21 107.3(4) . . ?
N5 C19 C20A 110.3(9) . . ?
N5 C19 C22A 105.8(11) . . ?
N5 C19 C21A 103.8(11) . . ?
C20 C19 C21 110.5(4) . . ?
C22 C19 C20 114.2(5) . . ?
C22 C19 C21 109.2(5) . . ?
C20A C19 C22A 119.7(18) . . ?
C20A C19 C21A 99.1(16) . . ?
C22A C19 C21A 117.1(17) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C22A H22D 109.5 . . ?
C19 C22A H22E 109.5 . . ?
C19 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
Cl1 C53 Cl2 107.8(3) . . ?
Cl1 C53 H53A 110.1 . . ?
Cl1 C53 H53B 110.1 . . ?
Cl2 C53 H53A 110.1 . . ?
Cl2 C53 H53B 110.1 . . ?
H53A C53 H53B 108.5 . . ?

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 P2 C41 C46 154.1(2) . . . . ?
Fe1 P2 C41 C42 -27.7(3) . . . . ?
Fe1 P2 C47 C48 62.6(3) . . . . ?
Fe1 P2 C47 C52 -120.9(3) . . . . ?
Fe1 P2 C7 C5 29.4(2) . . . . ?
Fe1 N1 C6 C1 36.8(3) . . . . ?
Fe1 N2 C1 C2 171.2(2) . . . . ?
Fe1 N2 C1 C6 -6.0(3) . . . . ?
Fe1 N2 C5 C4 -171.0(2) . . . . ?
Fe1 N2 C5 C7 9.7(3) . . . . ?
P2 C41 C46 C45 179.1(3) . . . . ?
P2 C41 C42 C43 -177.6(3) . . . . ?
P2 C47 C52 C51 -177.9(3) . . . . ?
P2 C7 C5 N2 -26.9(3) . . . . ?
P2 C7 C5 C4 153.9(3) . . . . ?
P1 N1 C6 C1 -157.2(2) . . . . ?
P1 C23 C24 C25 -179.1(2) . . . . ?
P1 C23 C28 C27 -179.8(2) . . . . ?
P1 C35 C40 C39 179.7(2) . . . . ?
P1 C29 C34 C33 179.7(3) . . . . ?
P1 C29 C30 C31 -179.9(3) . . . . ?
N1 P1 C23 C24 4.0(3) . . . . ?
N1 P1 C23 C28 -174.1(2) . . . . ?
N1 P1 C35 C36 -90.9(3) . . . . ?
N1 P1 C35 C40 90.8(3) . . . . ?
N1 P1 C29 C34 48.1(3) . . . . ?
N1 P1 C29 C30 -131.2(3) . . . . ?
N2 C1 C2 C3 0.3(5) . . . . ?
N2 C1 C6 N1 -21.1(3) . . . . ?
C36 C35 C40 C39 1.4(5) . . . . ?
C36 C37 C38 C39 0.7(5) . . . . ?
C23 P1 N1 Fe1 77.1(2) . . . . ?
C23 P1 N1 C6 -85.3(2) . . . . ?
C23 P1 C35 C36 144.9(2) . . . . ?
C23 P1 C35 C40 -33.3(3) . . . . ?
C23 P1 C29 C34 172.6(2) . . . . ?
C23 P1 C29 C30 -6.7(3) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C23 C28 C27 C26 -1.5(5) . . . . ?
C48 C47 C52 C51 -1.5(6) . . . . ?
C48 C49 C50 C51 -0.4(7) . . . . ?
C1 N2 C5 C4 0.3(4) . . . . ?
C1 N2 C5 C7 -178.9(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C1 C6 N1 161.7(3) . . . . ?
C41 P2 C47 C48 -74.2(3) . . . . ?
C41 P2 C47 C52 102.3(3) . . . . ?
C41 P2 C7 C5 155.7(2) . . . . ?
C47 P2 C41 C46 -70.2(3) . . . . ?
C47 P2 C41 C42 108.0(3) . . . . ?
C47 P2 C7 C5 -96.2(2) . . . . ?
C47 C48 C49 C50 -0.2(7) . . . . ?
C47 C52 C51 C50 0.9(7) . . . . ?
C35 P1 N1 Fe1 -42.0(2) . . . . ?
C35 P1 N1 C6 155.6(2) . . . . ?
C35 P1 C23 C24 127.9(2) . . . . ?
C35 P1 C23 C28 -50.2(3) . . . . ?
C35 P1 C29 C34 -74.9(3) . . . . ?
C35 P1 C29 C30 105.8(3) . . . . ?
C35 C36 C37 C38 -1.8(5) . . . . ?
C24 C23 C28 C27 2.1(4) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C7 P2 C41 C46 42.0(3) . . . . ?
C7 P2 C41 C42 -139.8(3) . . . . ?
C7 P2 C47 C48 176.3(3) . . . . ?
C7 P2 C47 C52 -7.2(3) . . . . ?
C44 C45 C46 C41 -1.8(6) . . . . ?
C44 C43 C42 C41 -1.2(5) . . . . ?
C6 C1 C2 C3 177.4(3) . . . . ?
C3 C4 C5 N2 0.5(5) . . . . ?
C3 C4 C5 C7 179.6(3) . . . . ?
C49 C48 C47 P2 177.8(3) . . . . ?
C49 C48 C47 C52 1.2(6) . . . . ?
C49 C50 C51 C52 0.0(8) . . . . ?
C37 C36 C35 P1 -177.5(2) . . . . ?
C37 C36 C35 C40 0.7(4) . . . . ?
C29 P1 N1 Fe1 -161.31(17) . . . . ?
C29 P1 N1 C6 36.3(3) . . . . ?
C29 P1 C23 C24 -117.9(2) . . . . ?
C29 P1 C23 C28 63.9(3) . . . . ?
C29 P1 C35 C36 29.7(3) . . . . ?
C29 P1 C35 C40 -148.6(2) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C5 N2 C1 C2 -0.7(4) . . . . ?
C5 N2 C1 C6 -178.0(3) . . . . ?
C5 C4 C3 C2 -0.9(5) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C40 C39 C38 C37 1.4(5) . . . . ?
C45 C44 C43 C42 0.3(6) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C33 C32 C31 C30 -0.4(6) . . . . ?
C38 C39 C40 C35 -2.5(5) . . . . ?
C32 C33 C34 C29 0.5(6) . . . . ?
C34 C29 C30 C31 0.8(5) . . . . ?
C34 C33 C32 C31 0.2(6) . . . . ?
C30 C29 C34 C33 -1.0(5) . . . . ?
C46 C41 C42 C43 0.6(5) . . . . ?
C42 C41 C46 C45 0.9(5) . . . . ?
C28 C23 C24 C25 -0.9(4) . . . . ?

_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 0.215 -0.028 0.168 66.2 9.8 '0.25 CH2Cl2'
2 -0.215 0.028 0.832 66.2 9.9 '0.25 CH2Cl2'
3 -0.285 0.528 0.668 66.2 9.8 '0.25 CH2Cl2'
4 0.285 0.472 0.332 66.2 9.9 '0.25 CH2Cl2'
5 0.220 0.319 0.774 15.9 0.1 ?
6 0.280 0.819 0.726 15.9 0.1 ?
7 0.720 0.181 0.274 15.9 0.1 ?
8 0.780 0.681 0.226 15.9 0.1 ?

_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_[LFe(OTf)2]
_database_code_depnum_ccdc_archive 'CCDC 2227072'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H32 F6 Fe N2 O6 P2 S2'
_chemical_formula_sum            'C39 H32 F6 Fe N2 O6 P2 S2'
_chemical_formula_weight         920.57
_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'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   11.8695(10)
_cell_length_b                   23.485(2)
_cell_length_c                   14.6125(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.038(3)
_cell_angle_gamma                90
_cell_volume                     4067.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.562
_cell_measurement_theta_min      2.442
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.9478.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87327
_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         27.537
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7697
_reflns_number_total             9356
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         9356
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+2.5593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S1-C39A \\sim S1-C39B
 with sigma of 0.02
 F6A-C39A \\sim F6B-C39B
 with sigma of 0.02
 F5A-F4A \\sim F5B-F4B
 with sigma of 0.04
 F5A-C39A \\sim F5B-C39B
 with sigma of 0.02
 F4A-C39A \\sim F4B-C39B
 with sigma of 0.02
 S1-F6A \\sim S1-F6B
 with sigma of 0.04
 S1-F5A \\sim S1-F5B
 with sigma of 0.04
 S1-F4A \\sim S1-F4B
 with sigma of 0.04
 F6A-F5A \\sim F6B-F5B
 with sigma of 0.04
 F6A-F4A \\sim F6B-F4B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F4A \\sim F5A \\sim F6A \\sim C39A \\sim F4B \\sim F5B \\sim F6B \\sim C39B:
within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
4. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(C39B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C39A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C19(H19), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C2(H2),
 C3(H3), C4(H4), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37)
;
_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 0.53863(2) 0.35230(2) 0.67923(2) 0.01849(6) Uani 1 1 d . . . . .
S1 S 0.46253(4) 0.29456(2) 0.87252(3) 0.03524(12) Uani 1 1 d D . . . .
S2 S 0.70176(4) 0.45743(2) 0.73140(3) 0.03044(11) Uani 1 1 d . . . . .
P1 P 0.27549(4) 0.38524(2) 0.62807(3) 0.02087(10) Uani 1 1 d . . . . .
P2 P 0.67694(3) 0.27493(2) 0.66066(3) 0.02021(9) Uani 1 1 d . . . . .
F1 F 0.7818(2) 0.54218(8) 0.82663(15) 0.1083(8) Uani 1 1 d . . . . .
F2 F 0.7624(2) 0.46550(10) 0.90438(12) 0.1085(8) Uani 1 1 d . . . . .
F3 F 0.6192(2) 0.51441(10) 0.86409(16) 0.1173(9) Uani 1 1 d . . . . .
O1 O 0.45037(11) 0.33232(6) 0.79330(8) 0.0305(3) Uani 1 1 d . . . . .
O2 O 0.36244(14) 0.26389(7) 0.89047(11) 0.0505(4) Uani 1 1 d . . . . .
O3 O 0.56528(16) 0.26293(9) 0.87677(15) 0.0805(7) Uani 1 1 d . . . . .
O4 O 0.62675(13) 0.41118(6) 0.75722(9) 0.0375(3) Uani 1 1 d . . . . .
O5 O 0.81284(13) 0.43833(7) 0.71580(12) 0.0524(4) Uani 1 1 d . . . . .
O6 O 0.65065(13) 0.49621(7) 0.66685(12) 0.0490(4) Uani 1 1 d . . . . .
N1 N 0.40550(11) 0.38578(6) 0.60190(9) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.61180(11) 0.37113(6) 0.54759(9) 0.0183(3) Uani 1 1 d . . . . .
C20 C 0.24413(16) 0.43500(8) 0.71804(12) 0.0292(4) Uani 1 1 d . . . . .
C21 C 0.33234(19) 0.45915(8) 0.77062(14) 0.0366(5) Uani 1 1 d . . . . .
H21 H 0.408168 0.450981 0.757416 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3097(2) 0.49543(10) 0.84284(15) 0.0513(6) Uani 1 1 d . . . . .
H22 H 0.370083 0.512055 0.878755 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1998(2) 0.50721(11) 0.86223(15) 0.0572(8) Uani 1 1 d . . . . .
H23 H 0.184821 0.531503 0.912124 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1117(2) 0.48408(11) 0.80997(15) 0.0524(7) Uani 1 1 d . . . . .
H24 H 0.036185 0.492639 0.823655 0.063 Uiso 1 1 calc R U . . .
C19 C 0.13257(18) 0.44830(10) 0.73732(14) 0.0393(5) Uani 1 1 d . . . . .
H19 H 0.071522 0.432827 0.700683 0.047 Uiso 1 1 calc R U . . .
C25 C 0.18063(14) 0.40344(8) 0.53203(12) 0.0250(4) Uani 1 1 d . . . . .
C8 C 0.13215(16) 0.36116(9) 0.47624(13) 0.0331(4) Uani 1 1 d . . . . .
H8 H 0.143755 0.322140 0.491077 0.040 Uiso 1 1 calc R U . . .
C9 C 0.06652(18) 0.37650(11) 0.39852(15) 0.0449(5) Uani 1 1 d . . . . .
H9 H 0.032839 0.347883 0.360132 0.054 Uiso 1 1 calc R U . . .
C10 C 0.05021(19) 0.43314(12) 0.37706(15) 0.0485(6) Uani 1 1 d . . . . .
H10 H 0.005514 0.443236 0.323669 0.058 Uiso 1 1 calc R U . . .
C11 C 0.09779(17) 0.47525(10) 0.43192(15) 0.0412(5) Uani 1 1 d . . . . .
H11 H 0.085857 0.514171 0.416555 0.049 Uiso 1 1 calc R U . . .
C12 C 0.16311(16) 0.46065(9) 0.50957(13) 0.0317(4) Uani 1 1 d . . . . .
H12 H 0.196105 0.489595 0.547684 0.038 Uiso 1 1 calc R U . . .
C13 C 0.23787(14) 0.31480(8) 0.66334(12) 0.0255(4) Uani 1 1 d . . . . .
C14 C 0.28314(18) 0.26871(8) 0.62018(16) 0.0405(5) Uani 1 1 d . . . . .
H14 H 0.340509 0.274360 0.578168 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2454(2) 0.21398(9) 0.63768(19) 0.0504(6) Uani 1 1 d . . . . .
H15 H 0.276582 0.182396 0.607229 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1637(2) 0.20552(10) 0.69853(18) 0.0504(6) Uani 1 1 d . . . . .
H16 H 0.137936 0.168098 0.710501 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1194(3) 0.25088(13) 0.7420(2) 0.0685(8) Uani 1 1 d . . . . .
H17 H 0.062688 0.244884 0.784437 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1558(2) 0.30541(11) 0.72514(17) 0.0519(6) Uani 1 1 d . . . . .
H18 H 0.124271 0.336665 0.756174 0.062 Uiso 1 1 calc R U . . .
C6 C 0.43910(14) 0.42490(7) 0.52947(11) 0.0216(3) Uani 1 1 d . . . . .
H6A H 0.446646 0.463978 0.554463 0.026 Uiso 1 1 calc R U . . .
H6B H 0.380201 0.425372 0.478904 0.026 Uiso 1 1 calc R U . . .
C1 C 0.54985(13) 0.40619(6) 0.49331(11) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.58584(14) 0.42380(7) 0.40852(11) 0.0216(3) Uani 1 1 d . . . . .
H2 H 0.541738 0.449376 0.371169 0.026 Uiso 1 1 calc R U . . .
C3 C 0.68731(16) 0.40311(8) 0.38019(12) 0.0269(4) Uani 1 1 d . . . . .
H3 H 0.714139 0.414730 0.322996 0.032 Uiso 1 1 calc R U . . .
C4 C 0.75013(15) 0.36522(7) 0.43556(12) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.818994 0.349954 0.416057 0.031 Uiso 1 1 calc R U . . .
C5 C 0.71030(14) 0.35024(7) 0.51959(11) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.77395(14) 0.31070(7) 0.58498(12) 0.0241(4) Uani 1 1 d . . . . .
H7A H 0.830697 0.332634 0.622473 0.029 Uiso 1 1 calc R U . . .
H7B H 0.814301 0.281789 0.549840 0.029 Uiso 1 1 calc R U . . .
C26 C 0.62306(14) 0.21193(7) 0.60092(12) 0.0233(3) Uani 1 1 d . . . . .
C27 C 0.53910(17) 0.18167(8) 0.64311(14) 0.0333(4) Uani 1 1 d . . . . .
H27 H 0.509625 0.195942 0.697779 0.040 Uiso 1 1 calc R U . . .
C28 C 0.49835(19) 0.13102(9) 0.60602(16) 0.0418(5) Uani 1 1 d . . . . .
H28 H 0.442261 0.110304 0.635976 0.050 Uiso 1 1 calc R U . . .
C29 C 0.53881(19) 0.11063(9) 0.52597(17) 0.0433(5) Uani 1 1 d . . . . .
H29 H 0.510673 0.075853 0.500650 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6199(2) 0.14051(10) 0.48253(16) 0.0453(5) Uani 1 1 d . . . . .
H30 H 0.647241 0.126419 0.426933 0.054 Uiso 1 1 calc R U . . .
C31 C 0.66251(17) 0.19142(9) 0.51952(14) 0.0357(4) Uani 1 1 d . . . . .
H31 H 0.718372 0.211984 0.489030 0.043 Uiso 1 1 calc R U . . .
C32 C 0.77113(14) 0.24766(7) 0.75233(12) 0.0226(3) Uani 1 1 d . . . . .
C33 C 0.80174(15) 0.19052(8) 0.75827(13) 0.0289(4) Uani 1 1 d . . . . .
H33 H 0.775068 0.164429 0.712403 0.035 Uiso 1 1 calc R U . . .
C34 C 0.87142(16) 0.17179(8) 0.83147(14) 0.0334(4) Uani 1 1 d . . . . .
H34 H 0.891961 0.132746 0.835786 0.040 Uiso 1 1 calc R U . . .
C35 C 0.91075(16) 0.20934(9) 0.89759(14) 0.0345(4) Uani 1 1 d . . . . .
H35 H 0.958696 0.196243 0.947315 0.041 Uiso 1 1 calc R U . . .
C36 C 0.88074(17) 0.26640(9) 0.89210(14) 0.0372(5) Uani 1 1 d . . . . .
H36 H 0.908212 0.292317 0.937947 0.045 Uiso 1 1 calc R U . . .
C37 C 0.81065(16) 0.28553(8) 0.81968(13) 0.0321(4) Uani 1 1 d . . . . .
H37 H 0.789635 0.324524 0.816085 0.039 Uiso 1 1 calc R U . . .
C38 C 0.7161(3) 0.49701(13) 0.8377(2) 0.0669(8) Uani 1 1 d . . . . .
F4A F 0.5884(8) 0.3611(5) 0.9654(6) 0.0703(18) Uani 0.464(19) 1 d D U P A 1
F5A F 0.4779(10) 0.3078(5) 1.0428(7) 0.0684(18) Uani 0.464(19) 1 d D U P A 1
F6A F 0.4133(10) 0.3835(5) 0.9690(7) 0.0699(16) Uani 0.464(19) 1 d D U P A 1
C39A C 0.4831(11) 0.3412(5) 0.9687(8) 0.0579(13) Uani 0.464(19) 1 d D U P A 1
F4B F 0.5616(8) 0.3825(5) 0.9653(6) 0.0763(16) Uani 0.536(19) 1 d D U P A 2
F5B F 0.4703(9) 0.3271(5) 1.0494(6) 0.0685(15) Uani 0.536(19) 1 d D U P A 2
F6B F 0.3801(7) 0.3819(3) 0.9579(6) 0.0547(13) Uani 0.536(19) 1 d D U P A 2
C39B C 0.4734(9) 0.3473(4) 0.9653(7) 0.0562(12) Uani 0.536(19) 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 P2 2.4734(5) . ?
Fe1 O1 2.0691(12) . ?
Fe1 O4 2.0441(13) . ?
Fe1 N1 2.0500(14) . ?
Fe1 N2 2.1970(13) . ?
S1 O1 1.4595(13) . ?
S1 O2 1.4254(16) . ?
S1 O3 1.4265(17) . ?
S1 C39A 1.788(10) . ?
S1 C39B 1.835(9) . ?
S2 O4 1.4663(14) . ?
S2 O5 1.4225(16) . ?
S2 O6 1.4237(15) . ?
S2 C38 1.811(3) . ?
P1 N1 1.6095(14) . ?
P1 C20 1.8123(18) . ?
P1 C25 1.8035(17) . ?
P1 C13 1.7961(18) . ?
P2 C7 1.8409(17) . ?
P2 C26 1.8169(18) . ?
P2 C32 1.8154(17) . ?
F1 C38 1.332(3) . ?
F2 C38 1.320(4) . ?
F3 C38 1.298(4) . ?
N1 C6 1.473(2) . ?
N2 C1 1.336(2) . ?
N2 C5 1.351(2) . ?
C20 C21 1.387(3) . ?
C20 C19 1.404(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(4) . ?
C24 H24 0.9500 . ?
C24 C19 1.387(3) . ?
C19 H19 0.9500 . ?
C25 C8 1.390(3) . ?
C25 C12 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(3) . ?
C13 C18 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C1 1.508(2) . ?
C1 C2 1.395(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(2) . ?
C5 C7 1.506(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C26 C27 1.394(3) . ?
C26 C31 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(2) . ?
C32 C37 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(3) . ?
C37 H37 0.9500 . ?
F4A C39A 1.338(10) . ?
F5A C39A 1.341(10) . ?
F6A C39A 1.293(11) . ?
F4B C39B 1.334(9) . ?
F5B C39B 1.320(9) . ?
F6B C39B 1.373(9) . ?

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
O1 Fe1 P2 106.80(4) . . ?
O1 Fe1 N2 172.51(5) . . ?
O4 Fe1 P2 103.60(5) . . ?
O4 Fe1 O1 88.30(5) . . ?
O4 Fe1 N1 113.87(6) . . ?
O4 Fe1 N2 97.91(5) . . ?
N1 Fe1 P2 135.88(4) . . ?
N1 Fe1 O1 97.04(5) . . ?
N1 Fe1 N2 76.65(5) . . ?
N2 Fe1 P2 75.90(4) . . ?
O1 S1 C39A 104.8(4) . . ?
O1 S1 C39B 100.1(4) . . ?
O2 S1 O1 113.87(9) . . ?
O2 S1 O3 116.61(12) . . ?
O2 S1 C39A 104.2(4) . . ?
O2 S1 C39B 103.4(3) . . ?
O3 S1 O1 113.53(9) . . ?
O3 S1 C39A 101.8(5) . . ?
O3 S1 C39B 107.0(4) . . ?
O4 S2 C38 100.97(11) . . ?
O5 S2 O4 112.85(10) . . ?
O5 S2 O6 117.48(10) . . ?
O5 S2 C38 104.69(14) . . ?
O6 S2 O4 113.65(9) . . ?
O6 S2 C38 104.92(14) . . ?
N1 P1 C20 113.81(8) . . ?
N1 P1 C25 112.34(8) . . ?
N1 P1 C13 109.36(8) . . ?
C25 P1 C20 105.54(8) . . ?
C13 P1 C20 108.79(9) . . ?
C13 P1 C25 106.68(8) . . ?
C7 P2 Fe1 99.83(6) . . ?
C26 P2 Fe1 115.61(6) . . ?
C26 P2 C7 107.36(8) . . ?
C32 P2 Fe1 124.38(6) . . ?
C32 P2 C7 102.94(8) . . ?
C32 P2 C26 104.74(8) . . ?
S1 O1 Fe1 138.06(8) . . ?
S2 O4 Fe1 131.10(8) . . ?
P1 N1 Fe1 125.93(8) . . ?
C6 N1 Fe1 113.91(10) . . ?
C6 N1 P1 118.38(11) . . ?
C1 N2 Fe1 114.40(10) . . ?
C1 N2 C5 120.12(14) . . ?
C5 N2 Fe1 125.49(11) . . ?
C21 C20 P1 119.18(14) . . ?
C21 C20 C19 119.37(18) . . ?
C19 C20 P1 121.42(16) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C19 120.2(2) . . ?
C19 C24 H24 119.9 . . ?
C20 C19 H19 120.1 . . ?
C24 C19 C20 119.8(2) . . ?
C24 C19 H19 120.1 . . ?
C8 C25 P1 120.61(14) . . ?
C8 C25 C12 119.85(17) . . ?
C12 C25 P1 119.34(15) . . ?
C25 C8 H8 120.3 . . ?
C25 C8 C9 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(2) . . ?
C12 C11 H11 120.2 . . ?
C25 C12 H12 119.9 . . ?
C11 C12 C25 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P1 118.94(14) . . ?
C14 C13 C18 118.70(19) . . ?
C18 C13 P1 121.98(16) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
N1 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
N1 C6 C1 110.14(13) . . ?
H6A C6 H6B 108.1 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
N2 C1 C6 115.73(14) . . ?
N2 C1 C2 121.68(15) . . ?
C2 C1 C6 122.59(14) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.34(16) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.93(16) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.71(16) . . ?
C5 C4 H4 120.6 . . ?
N2 C5 C4 121.19(15) . . ?
N2 C5 C7 116.40(14) . . ?
C4 C5 C7 122.41(15) . . ?
P2 C7 H7A 109.5 . . ?
P2 C7 H7B 109.5 . . ?
C5 C7 P2 110.71(11) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C27 C26 P2 116.38(14) . . ?
C31 C26 P2 124.63(14) . . ?
C31 C26 C27 118.94(17) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.55(19) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 119.84(19) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 P2 122.33(14) . . ?
C37 C32 P2 117.93(13) . . ?
C37 C32 C33 119.71(16) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.77(18) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.37(18) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.22(18) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.93(19) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.00(18) . . ?
C36 C37 H37 120.0 . . ?
F1 C38 S2 109.5(2) . . ?
F2 C38 S2 111.2(2) . . ?
F2 C38 F1 108.2(2) . . ?
F3 C38 S2 111.8(2) . . ?
F3 C38 F1 108.6(3) . . ?
F3 C38 F2 107.4(3) . . ?
F4A C39A S1 106.0(8) . . ?
F4A C39A F5A 108.4(9) . . ?
F5A C39A S1 105.5(8) . . ?
F6A C39A S1 114.3(9) . . ?
F6A C39A F4A 109.3(9) . . ?
F6A C39A F5A 112.9(10) . . ?
F4B C39B S1 116.3(7) . . ?
F4B C39B F6B 105.3(7) . . ?
F5B C39B S1 116.2(7) . . ?
F5B C39B F4B 106.4(8) . . ?
F5B C39B F6B 102.9(8) . . ?
F6B C39B S1 108.4(7) . . ?

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 P2 C7 C5 -34.78(12) . . . . ?
Fe1 P2 C26 C27 -63.52(15) . . . . ?
Fe1 P2 C26 C31 118.99(15) . . . . ?
Fe1 P2 C32 C33 145.13(13) . . . . ?
Fe1 P2 C32 C37 -33.05(17) . . . . ?
Fe1 N1 C6 C1 33.11(16) . . . . ?
Fe1 N2 C1 C6 -2.31(17) . . . . ?
Fe1 N2 C1 C2 178.05(12) . . . . ?
Fe1 N2 C5 C4 -179.20(12) . . . . ?
Fe1 N2 C5 C7 0.1(2) . . . . ?
P1 N1 C6 C1 -161.20(11) . . . . ?
P1 C20 C21 C22 -177.00(16) . . . . ?
P1 C20 C19 C24 176.38(16) . . . . ?
P1 C25 C8 C9 -174.92(15) . . . . ?
P1 C25 C12 C11 174.85(14) . . . . ?
P1 C13 C14 C15 -172.04(19) . . . . ?
P1 C13 C18 C17 172.0(2) . . . . ?
P2 C26 C27 C28 -175.56(16) . . . . ?
P2 C26 C31 C30 175.88(16) . . . . ?
P2 C32 C33 C34 -178.07(14) . . . . ?
P2 C32 C37 C36 178.57(15) . . . . ?
O1 S1 C39A F4A -73.9(8) . . . . ?
O1 S1 C39A F5A 171.2(7) . . . . ?
O1 S1 C39A F6A 46.6(10) . . . . ?
O1 S1 C39B F4B -62.4(8) . . . . ?
O1 S1 C39B F5B 171.2(7) . . . . ?
O1 S1 C39B F6B 55.9(7) . . . . ?
O2 S1 O1 Fe1 -133.97(13) . . . . ?
O2 S1 C39A F4A 166.2(6) . . . . ?
O2 S1 C39A F5A 51.3(8) . . . . ?
O2 S1 C39A F6A -73.3(10) . . . . ?
O2 S1 C39B F4B 179.9(7) . . . . ?
O2 S1 C39B F5B 53.5(8) . . . . ?
O2 S1 C39B F6B -61.8(7) . . . . ?
O3 S1 O1 Fe1 2.66(19) . . . . ?
O3 S1 C39A F4A 44.6(8) . . . . ?
O3 S1 C39A F5A -70.3(8) . . . . ?
O3 S1 C39A F6A 165.1(9) . . . . ?
O3 S1 C39B F4B 56.2(8) . . . . ?
O3 S1 C39B F5B -70.2(8) . . . . ?
O3 S1 C39B F6B 174.6(6) . . . . ?
O4 S2 C38 F1 -179.1(2) . . . . ?
O4 S2 C38 F2 61.3(2) . . . . ?
O4 S2 C38 F3 -58.7(3) . . . . ?
O5 S2 O4 Fe1 -81.17(15) . . . . ?
O5 S2 C38 F1 63.5(3) . . . . ?
O5 S2 C38 F2 -56.0(2) . . . . ?
O5 S2 C38 F3 -176.1(2) . . . . ?
O6 S2 O4 Fe1 55.83(16) . . . . ?
O6 S2 C38 F1 -60.8(3) . . . . ?
O6 S2 C38 F2 179.7(2) . . . . ?
O6 S2 C38 F3 59.6(3) . . . . ?
N1 P1 C20 C21 -14.40(18) . . . . ?
N1 P1 C20 C19 167.48(15) . . . . ?
N1 P1 C25 C8 93.24(16) . . . . ?
N1 P1 C25 C12 -81.66(15) . . . . ?
N1 P1 C13 C14 -36.27(18) . . . . ?
N1 P1 C13 C18 150.97(18) . . . . ?
N1 C6 C1 N2 -19.15(19) . . . . ?
N1 C6 C1 C2 160.49(14) . . . . ?
N2 C1 C2 C3 1.4(2) . . . . ?
N2 C5 C7 P2 26.13(18) . . . . ?
C20 P1 N1 Fe1 73.73(11) . . . . ?
C20 P1 N1 C6 -90.06(14) . . . . ?
C20 P1 C25 C8 -142.20(15) . . . . ?
C20 P1 C25 C12 42.91(16) . . . . ?
C20 P1 C13 C14 -161.13(16) . . . . ?
C20 P1 C13 C18 26.1(2) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C20 C19 C24 -1.7(3) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C23 C24 C19 C20 1.0(3) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C25 P1 N1 Fe1 -166.40(9) . . . . ?
C25 P1 N1 C6 29.80(15) . . . . ?
C25 P1 C20 C21 -138.04(16) . . . . ?
C25 P1 C20 C19 43.84(18) . . . . ?
C25 P1 C13 C14 85.46(17) . . . . ?
C25 P1 C13 C18 -87.30(19) . . . . ?
C25 C8 C9 C10 0.2(3) . . . . ?
C8 C25 C12 C11 -0.1(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C25 0.0(3) . . . . ?
C12 C25 C8 C9 0.0(3) . . . . ?
C13 P1 N1 Fe1 -48.15(12) . . . . ?
C13 P1 N1 C6 148.05(12) . . . . ?
C13 P1 C20 C21 107.80(16) . . . . ?
C13 P1 C20 C19 -70.32(17) . . . . ?
C13 P1 C25 C8 -26.58(17) . . . . ?
C13 P1 C25 C12 158.52(14) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C13 C18 C17 -0.8(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
C6 C1 C2 C3 -178.26(15) . . . . ?
C1 N2 C5 C4 1.1(2) . . . . ?
C1 N2 C5 C7 -179.54(14) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 N2 0.8(3) . . . . ?
C3 C4 C5 C7 -178.47(16) . . . . ?
C4 C5 C7 P2 -154.55(14) . . . . ?
C5 N2 C1 C6 177.39(14) . . . . ?
C5 N2 C1 C2 -2.2(2) . . . . ?
C7 P2 C26 C27 -173.89(14) . . . . ?
C7 P2 C26 C31 8.62(18) . . . . ?
C7 P2 C32 C33 -103.20(16) . . . . ?
C7 P2 C32 C37 78.62(15) . . . . ?
C26 P2 C7 C5 86.13(13) . . . . ?
C26 P2 C32 C33 8.95(17) . . . . ?
C26 P2 C32 C37 -169.22(14) . . . . ?
C26 C27 C28 C29 -1.3(3) . . . . ?
C27 C26 C31 C30 -1.5(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C29 C30 C31 C26 0.3(3) . . . . ?
C31 C26 C27 C28 2.1(3) . . . . ?
C32 P2 C7 C5 -163.66(12) . . . . ?
C32 P2 C26 C27 77.15(15) . . . . ?
C32 P2 C26 C31 -100.34(17) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C32 C37 C36 0.3(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C32 -0.4(3) . . . . ?
C37 C32 C33 C34 0.1(3) . . . . ?
C38 S2 O4 Fe1 167.61(15) . . . . ?
C39A S1 O1 Fe1 112.8(5) . . . . ?
C39B S1 O1 Fe1 116.4(4) . . . . ?

_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_[LFe(CH3CN)3](Cl)2
_database_code_depnum_ccdc_archive 'CCDC 2227073'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.3
(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         'C43 H41 Fe N5 P2, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C47 H44 F6 Fe N6 O6 P2 S2'
_chemical_formula_weight         1084.79
_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'
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'
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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   10.2743(12)
_cell_length_b                   25.414(3)
_cell_length_c                   18.9605(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.233(4)
_cell_angle_gamma                90
_cell_volume                     4943.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6256
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      22.477
_cell_measurement_theta_min      2.152
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.8946.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46864
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                9191
_reflns_number_total             12064
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 3516 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         12064
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C46(H46)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C43(H43A,H43B,H43C)
;
_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 0.59933(6) 0.59188(3) 0.46322(4) 0.02044(16) Uani 1 1 d . . . . .
P1 P 0.59382(13) 0.62934(5) 0.63350(7) 0.0216(3) Uani 1 1 d . . . . .
P2 P 0.63834(13) 0.56830(5) 0.35291(7) 0.0210(3) Uani 1 1 d . . . . .
N1 N 0.5546(5) 0.59273(16) 0.5678(2) 0.0244(10) Uani 1 1 d . . . . .
N2 N 0.5994(4) 0.51529(15) 0.4795(2) 0.0201(9) Uani 1 1 d . . . . .
N3 N 0.4142(5) 0.59165(16) 0.4390(2) 0.0231(10) Uani 1 1 d . . . . .
N4 N 0.6071(5) 0.66646(17) 0.4436(2) 0.0278(10) Uani 1 1 d . . . . .
N5 N 0.7816(5) 0.59255(16) 0.4924(2) 0.0265(11) Uani 1 1 d . . . . .
C1 C 0.5525(5) 0.4990(2) 0.5407(3) 0.0234(11) Uani 1 1 d . . . . .
C2 C 0.5539(6) 0.4466(2) 0.5592(3) 0.0299(12) Uani 1 1 d . . . . .
H2 H 0.520177 0.435718 0.602520 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6044(6) 0.4098(2) 0.5145(3) 0.0339(13) Uani 1 1 d . . . . .
H3 H 0.606825 0.373562 0.526790 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6517(6) 0.4271(2) 0.4512(3) 0.0289(12) Uani 1 1 d . . . . .
H4 H 0.686292 0.402601 0.419270 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6478(5) 0.47983(19) 0.4351(3) 0.0222(10) Uani 1 1 d . . . . .
C6 C 0.4960(6) 0.5415(2) 0.5845(3) 0.0270(11) Uani 1 1 d . . . . .
H6A H 0.400355 0.543009 0.574745 0.032 Uiso 1 1 calc R U . . .
H6B H 0.513271 0.533458 0.635268 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7024(5) 0.5017(2) 0.3694(3) 0.0246(11) Uani 1 1 d . . . . .
H7A H 0.677863 0.478702 0.328671 0.030 Uiso 1 1 calc R U . . .
H7B H 0.798756 0.502859 0.375156 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3072(6) 0.59140(19) 0.4181(3) 0.0229(11) Uani 1 1 d . . . . .
C9 C 0.1736(6) 0.5908(2) 0.3881(3) 0.0319(13) Uani 1 1 d . . . . .
H9A H 0.173676 0.594123 0.336620 0.048 Uiso 1 1 calc R U . . .
H9B H 0.125189 0.620219 0.407335 0.048 Uiso 1 1 calc R U . . .
H9C H 0.131839 0.557545 0.400209 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6244(7) 0.7087(2) 0.4264(3) 0.0397(15) Uani 1 1 d . . . . .
C11 C 0.6506(12) 0.7621(3) 0.4009(4) 0.077(3) Uani 1 1 d . . . . .
H11A H 0.739856 0.772299 0.416139 0.116 Uiso 1 1 calc R U . . .
H11B H 0.588976 0.786847 0.420495 0.116 Uiso 1 1 calc R U . . .
H11C H 0.640610 0.762799 0.349241 0.116 Uiso 1 1 calc R U . . .
C12 C 0.8875(6) 0.5917(2) 0.5163(3) 0.0311(13) Uani 1 1 d . . . . .
C13 C 1.0178(6) 0.5900(3) 0.5490(3) 0.0404(16) Uani 1 1 d . . . . .
H13A H 1.013262 0.584840 0.599989 0.061 Uiso 1 1 calc R U . . .
H13B H 1.062421 0.623277 0.540155 0.061 Uiso 1 1 calc R U . . .
H13C H 1.066040 0.560893 0.528950 0.061 Uiso 1 1 calc R U . . .
C14 C 0.9525(6) 0.6384(3) 0.2168(4) 0.0479(18) Uani 1 1 d . . . . .
H14 H 1.019257 0.651884 0.189277 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7372(5) 0.6085(2) 0.6863(3) 0.0241(11) Uani 1 1 d . . . . .
C16 C 0.8961(6) 0.5410(2) 0.7151(3) 0.0345(13) Uani 1 1 d . . . . .
H16 H 0.933585 0.507824 0.705407 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9468(6) 0.5711(3) 0.7714(3) 0.0364(14) Uani 1 1 d . . . . .
H17 H 1.017114 0.558083 0.801091 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8945(6) 0.6201(3) 0.7840(3) 0.0360(14) Uani 1 1 d . . . . .
H18 H 0.930010 0.640744 0.822129 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7915(5) 0.6393(2) 0.7420(3) 0.0311(12) Uani 1 1 d . . . . .
H19 H 0.757291 0.673218 0.750702 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3339(6) 0.6339(2) 0.6644(3) 0.0320(12) Uani 1 1 d . . . . .
H20 H 0.318153 0.633216 0.614520 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2306(6) 0.6375(2) 0.7077(3) 0.0355(14) Uani 1 1 d . . . . .
H21 H 0.143858 0.638798 0.687489 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2526(6) 0.6393(2) 0.7800(3) 0.0390(15) Uani 1 1 d . . . . .
H22 H 0.181277 0.642594 0.809458 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3801(6) 0.6364(2) 0.8102(3) 0.0365(14) Uani 1 1 d . . . . .
H23 H 0.395355 0.637264 0.860105 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4830(6) 0.6323(2) 0.7671(3) 0.0279(12) Uani 1 1 d . . . . .
H24 H 0.569438 0.630349 0.787593 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7458(6) 0.7163(2) 0.6038(3) 0.0322(13) Uani 1 1 d . . . . .
H25 H 0.819331 0.694487 0.614436 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7634(7) 0.7686(2) 0.5853(4) 0.0454(16) Uani 1 1 d . . . . .
H26 H 0.848956 0.782443 0.583041 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6561(7) 0.8006(2) 0.5701(3) 0.0455(17) Uani 1 1 d . . . . .
H27 H 0.668031 0.836682 0.558827 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5331(7) 0.7803(2) 0.5713(3) 0.0411(15) Uani 1 1 d . . . . .
H28 H 0.459935 0.801971 0.559361 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5142(6) 0.7278(2) 0.5900(3) 0.0338(13) Uani 1 1 d . . . . .
H29 H 0.428404 0.714009 0.591269 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4970(5) 0.5616(2) 0.2916(3) 0.0243(11) Uani 1 1 d . . . . .
C31 C 0.4474(6) 0.6063(2) 0.2579(3) 0.0325(13) Uani 1 1 d . . . . .
H31 H 0.489992 0.639116 0.265842 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3364(6) 0.6039(3) 0.2127(3) 0.0423(16) Uani 1 1 d . . . . .
H32 H 0.303851 0.634807 0.189701 0.051 Uiso 1 1 calc R U . . .
C33 C 0.2732(6) 0.5560(3) 0.2012(3) 0.0413(16) Uani 1 1 d . . . . .
H33 H 0.198362 0.554010 0.169577 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3191(6) 0.5116(3) 0.2358(3) 0.0413(15) Uani 1 1 d . . . . .
H34 H 0.274430 0.479119 0.228694 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4301(5) 0.5138(2) 0.2808(3) 0.0314(12) Uani 1 1 d . . . . .
H35 H 0.461055 0.482857 0.304363 0.038 Uiso 1 1 calc R U . . .
C36 C 0.8443(6) 0.6356(2) 0.3260(3) 0.0354(14) Uani 1 1 d . . . . .
H36 H 0.837867 0.647421 0.373178 0.043 Uiso 1 1 calc R U . . .
C37 C 0.9408(6) 0.6557(3) 0.2847(3) 0.0442(16) Uani 1 1 d . . . . .
H37 H 0.999206 0.681639 0.303767 0.053 Uiso 1 1 calc R U . . .
C38 C 0.8672(7) 0.6015(3) 0.1892(3) 0.0425(16) Uani 1 1 d . . . . .
H38 H 0.875361 0.589174 0.142395 0.051 Uiso 1 1 calc R U . . .
C39 C 0.7680(6) 0.5819(2) 0.2294(3) 0.0359(14) Uani 1 1 d . . . . .
H39 H 0.707298 0.557093 0.209399 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7585(5) 0.5987(2) 0.2980(3) 0.0281(12) Uani 1 1 d . . . . .
C45 C 0.4623(5) 0.63109(19) 0.6940(3) 0.0244(11) Uani 1 1 d . . . . .
C46 C 0.7914(5) 0.5594(2) 0.6733(3) 0.0279(12) Uani 1 1 d . . . . .
H46 H 0.756047 0.538387 0.635466 0.033 Uiso 1 1 calc R U . . .
C47 C 0.6210(5) 0.6960(2) 0.6068(3) 0.0242(11) Uani 1 1 d . . . . .
S2 S 0.10168(18) 0.73335(6) 0.48110(9) 0.0447(4) Uani 1 1 d . . . . .
F1 F 0.3003(5) 0.7855(2) 0.4356(3) 0.0968(19) Uani 1 1 d . . . . .
F2 F 0.2592(5) 0.7139(2) 0.3807(3) 0.0882(16) Uani 1 1 d . . . . .
F3 F 0.1423(6) 0.7809(2) 0.3620(3) 0.109(2) Uani 1 1 d . . . . .
O2 O 0.0581(7) 0.7813(2) 0.5098(4) 0.0840(19) Uani 1 1 d . . . . .
O3 O 0.1885(5) 0.7031(2) 0.5274(3) 0.0605(14) Uani 1 1 d . . . . .
O4 O 0.0046(5) 0.70251(19) 0.4440(3) 0.0528(12) Uani 1 1 d . . . . .
C40 C 0.2074(7) 0.7542(3) 0.4117(4) 0.0541(19) Uani 1 1 d . . . . .
S3 S 0.04110(16) 0.43677(7) 0.48011(9) 0.0414(4) Uani 1 1 d . . . . .
F4 F 0.2565(4) 0.48877(18) 0.5029(3) 0.0746(14) Uani 1 1 d . . . . .
F5 F 0.2829(4) 0.40585(17) 0.4933(3) 0.0823(17) Uani 1 1 d . . . . .
F6 F 0.2361(5) 0.4539(2) 0.4015(3) 0.0852(16) Uani 1 1 d . . . . .
O5 O 0.0159(7) 0.3883(2) 0.4431(3) 0.080(2) Uani 1 1 d . . . . .
O6 O 0.0341(5) 0.4337(3) 0.5555(3) 0.0727(17) Uani 1 1 d . . . . .
O7 O -0.0140(4) 0.48346(18) 0.4473(3) 0.0515(12) Uani 1 1 d . . . . .
C41 C 0.2119(7) 0.4451(3) 0.4697(4) 0.0472(17) Uani 1 1 d . . . . .
N6 N -0.0182(8) 0.7485(3) 0.7367(5) 0.077(2) Uani 1 1 d . . . . .
C42 C 0.0696(8) 0.7608(3) 0.7099(4) 0.0517(18) Uani 1 1 d . . . . .
C43 C 0.1860(9) 0.7772(3) 0.6764(5) 0.074(3) Uani 1 1 d . . . . .
H43A H 0.193624 0.757380 0.632444 0.111 Uiso 1 1 calc R U . . .
H43B H 0.262563 0.770374 0.708236 0.111 Uiso 1 1 calc R U . . .
H43C H 0.180602 0.814876 0.665737 0.111 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
Fe1 P2 2.2337(14) . ?
Fe1 N1 2.060(4) . ?
Fe1 N2 1.971(4) . ?
Fe1 N3 1.932(5) . ?
Fe1 N4 1.934(4) . ?
Fe1 N5 1.923(5) . ?
P1 N1 1.589(4) . ?
P1 C15 1.813(5) . ?
P1 C45 1.821(5) . ?
P1 C47 1.794(5) . ?
P2 C7 1.836(5) . ?
P2 C30 1.816(6) . ?
P2 C44 1.830(6) . ?
N1 C6 1.478(6) . ?
N2 C1 1.346(6) . ?
N2 C5 1.348(6) . ?
N3 C8 1.147(7) . ?
N4 C10 1.140(7) . ?
N5 C12 1.154(8) . ?
C1 C2 1.377(7) . ?
C1 C6 1.499(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(7) . ?
C5 C7 1.502(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.457(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.470(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.444(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C37 1.371(10) . ?
C14 C38 1.366(10) . ?
C15 C19 1.404(7) . ?
C15 C46 1.394(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(9) . ?
C16 C46 1.381(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.381(8) . ?
C20 C45 1.406(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(8) . ?
C24 H24 0.9500 . ?
C24 C45 1.392(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(8) . ?
C25 C47 1.387(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(8) . ?
C29 H29 0.9500 . ?
C29 C47 1.386(8) . ?
C30 C31 1.388(7) . ?
C30 C35 1.405(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.395(8) . ?
C36 C44 1.373(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.398(9) . ?
C39 H39 0.9500 . ?
C39 C44 1.379(8) . ?
C46 H46 0.9500 . ?
S2 O2 1.417(5) . ?
S2 O3 1.437(5) . ?
S2 O4 1.423(5) . ?
S2 C40 1.831(8) . ?
F1 C40 1.304(8) . ?
F2 C40 1.310(9) . ?
F3 C40 1.312(8) . ?
S3 O5 1.434(6) . ?
S3 O6 1.437(5) . ?
S3 O7 1.441(5) . ?
S3 C41 1.790(7) . ?
F4 C41 1.344(8) . ?
F5 C41 1.300(7) . ?
F6 C41 1.348(8) . ?
N6 C42 1.106(10) . ?
C42 C43 1.446(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
N1 Fe1 P2 164.88(13) . . ?
N2 Fe1 P2 83.31(12) . . ?
N2 Fe1 N1 81.79(16) . . ?
N3 Fe1 P2 90.14(13) . . ?
N3 Fe1 N1 87.64(18) . . ?
N3 Fe1 N2 91.48(18) . . ?
N3 Fe1 N4 90.45(19) . . ?
N4 Fe1 P2 94.11(13) . . ?
N4 Fe1 N1 100.86(17) . . ?
N4 Fe1 N2 176.78(19) . . ?
N5 Fe1 P2 92.77(14) . . ?
N5 Fe1 N1 89.42(19) . . ?
N5 Fe1 N2 88.40(18) . . ?
N5 Fe1 N3 177.1(2) . . ?
N5 Fe1 N4 89.81(19) . . ?
N1 P1 C15 115.1(2) . . ?
N1 P1 C45 110.1(2) . . ?
N1 P1 C47 111.6(2) . . ?
C15 P1 C45 105.6(2) . . ?
C47 P1 C15 107.3(2) . . ?
C47 P1 C45 106.7(2) . . ?
C7 P2 Fe1 99.75(16) . . ?
C30 P2 Fe1 116.44(17) . . ?
C30 P2 C7 106.8(2) . . ?
C30 P2 C44 102.5(2) . . ?
C44 P2 Fe1 125.57(19) . . ?
C44 P2 C7 103.8(2) . . ?
P1 N1 Fe1 134.5(3) . . ?
C6 N1 Fe1 108.2(3) . . ?
C6 N1 P1 115.9(3) . . ?
C1 N2 Fe1 116.3(3) . . ?
C1 N2 C5 119.7(4) . . ?
C5 N2 Fe1 124.0(3) . . ?
C8 N3 Fe1 173.6(4) . . ?
C10 N4 Fe1 171.0(5) . . ?
C12 N5 Fe1 173.4(5) . . ?
N2 C1 C2 121.2(5) . . ?
N2 C1 C6 115.1(4) . . ?
C2 C1 C6 123.7(5) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.5(5) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
N2 C5 C4 121.4(5) . . ?
N2 C5 C7 116.1(4) . . ?
C4 C5 C7 122.5(5) . . ?
N1 C6 C1 110.0(4) . . ?
N1 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
P2 C7 H7A 109.8 . . ?
P2 C7 H7B 109.8 . . ?
C5 C7 P2 109.6(3) . . ?
C5 C7 H7A 109.8 . . ?
C5 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 C9 177.2(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 176.9(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 177.6(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C37 C14 H14 120.3 . . ?
C38 C14 H14 120.3 . . ?
C38 C14 C37 119.4(6) . . ?
C19 C15 P1 121.9(4) . . ?
C46 C15 P1 119.0(4) . . ?
C46 C15 C19 119.0(5) . . ?
C17 C16 H16 120.0 . . ?
C46 C16 H16 120.0 . . ?
C46 C16 C17 120.1(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C15 C19 H19 120.1 . . ?
C18 C19 C15 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C45 120.1(6) . . ?
C45 C20 H20 119.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C45 120.9(6) . . ?
C45 C24 H24 119.5 . . ?
C26 C25 H25 120.0 . . ?
C47 C25 H25 120.0 . . ?
C47 C25 C26 120.1(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(6) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C47 C29 C28 119.7(6) . . ?
C47 C29 H29 120.1 . . ?
C31 C30 P2 118.5(4) . . ?
C31 C30 C35 118.5(5) . . ?
C35 C30 P2 122.8(4) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(6) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(6) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(6) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.2(6) . . ?
C34 C35 H35 119.9 . . ?
C37 C36 H36 120.2 . . ?
C44 C36 H36 120.2 . . ?
C44 C36 C37 119.6(6) . . ?
C14 C37 C36 120.8(7) . . ?
C14 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C14 C38 H38 119.8 . . ?
C14 C38 C39 120.5(6) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.1 . . ?
C44 C39 C38 119.7(6) . . ?
C44 C39 H39 120.1 . . ?
C36 C44 P2 120.5(4) . . ?
C36 C44 C39 119.9(6) . . ?
C39 C44 P2 119.5(5) . . ?
C20 C45 P1 117.6(4) . . ?
C24 C45 P1 123.4(4) . . ?
C24 C45 C20 118.9(5) . . ?
C15 C46 H46 119.8 . . ?
C16 C46 C15 120.5(5) . . ?
C16 C46 H46 119.8 . . ?
C25 C47 P1 121.5(4) . . ?
C29 C47 P1 118.8(4) . . ?
C29 C47 C25 119.7(5) . . ?
O2 S2 O3 115.0(4) . . ?
O2 S2 O4 115.8(4) . . ?
O2 S2 C40 104.0(4) . . ?
O3 S2 C40 102.7(3) . . ?
O4 S2 O3 113.7(3) . . ?
O4 S2 C40 103.3(3) . . ?
F1 C40 S2 112.2(6) . . ?
F1 C40 F2 109.0(7) . . ?
F1 C40 F3 105.4(6) . . ?
F2 C40 S2 111.7(5) . . ?
F2 C40 F3 106.7(7) . . ?
F3 C40 S2 111.5(6) . . ?
O5 S3 O6 115.0(4) . . ?
O5 S3 O7 116.2(3) . . ?
O5 S3 C41 101.5(4) . . ?
O6 S3 O7 115.7(4) . . ?
O6 S3 C41 102.7(3) . . ?
O7 S3 C41 102.6(3) . . ?
F4 C41 S3 110.9(5) . . ?
F4 C41 F6 103.7(6) . . ?
F5 C41 S3 114.0(5) . . ?
F5 C41 F4 107.6(6) . . ?
F5 C41 F6 109.1(6) . . ?
F6 C41 S3 111.1(5) . . ?
N6 C42 C43 178.7(9) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 P2 C7 C5 26.7(4) . . . . ?
Fe1 P2 C30 C31 84.1(4) . . . . ?
Fe1 P2 C30 C35 -91.2(4) . . . . ?
Fe1 P2 C44 C36 7.2(6) . . . . ?
Fe1 P2 C44 C39 -176.7(4) . . . . ?
Fe1 N1 C6 C1 31.4(5) . . . . ?
Fe1 N2 C1 C2 -176.7(4) . . . . ?
Fe1 N2 C1 C6 5.3(6) . . . . ?
Fe1 N2 C5 C4 176.4(4) . . . . ?
Fe1 N2 C5 C7 -0.8(6) . . . . ?
P1 N1 C6 C1 -137.0(4) . . . . ?
P1 C15 C19 C18 175.1(4) . . . . ?
P1 C15 C46 C16 -176.3(4) . . . . ?
P2 C30 C31 C32 -177.4(5) . . . . ?
P2 C30 C35 C34 177.0(4) . . . . ?
N1 P1 C15 C19 173.8(4) . . . . ?
N1 P1 C15 C46 -9.3(5) . . . . ?
N1 P1 C45 C20 -40.4(5) . . . . ?
N1 P1 C45 C24 142.7(4) . . . . ?
N1 P1 C47 C25 -103.8(5) . . . . ?
N1 P1 C47 C29 77.4(5) . . . . ?
N2 C1 C2 C3 0.2(8) . . . . ?
N2 C1 C6 N1 -25.1(6) . . . . ?
N2 C5 C7 P2 -19.4(6) . . . . ?
C1 N2 C5 C4 -0.6(8) . . . . ?
C1 N2 C5 C7 -177.8(4) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C2 C1 C6 N1 157.0(5) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C3 C4 C5 N2 0.1(8) . . . . ?
C3 C4 C5 C7 177.1(5) . . . . ?
C4 C5 C7 P2 163.5(4) . . . . ?
C5 N2 C1 C2 0.5(7) . . . . ?
C5 N2 C1 C6 -177.5(5) . . . . ?
C6 C1 C2 C3 178.0(5) . . . . ?
C7 P2 C30 C31 -165.6(4) . . . . ?
C7 P2 C30 C35 19.1(5) . . . . ?
C7 P2 C44 C36 -105.7(5) . . . . ?
C7 P2 C44 C39 70.3(5) . . . . ?
C14 C38 C39 C44 -1.9(9) . . . . ?
C15 P1 N1 Fe1 -91.1(4) . . . . ?
C15 P1 N1 C6 73.4(4) . . . . ?
C15 P1 C45 C20 -165.3(4) . . . . ?
C15 P1 C45 C24 17.9(5) . . . . ?
C15 P1 C47 C25 23.2(5) . . . . ?
C15 P1 C47 C29 -155.6(4) . . . . ?
C16 C17 C18 C19 0.8(9) . . . . ?
C17 C16 C46 C15 1.2(9) . . . . ?
C17 C18 C19 C15 1.1(8) . . . . ?
C19 C15 C46 C16 0.7(8) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C20 C45 P1 -177.3(4) . . . . ?
C21 C20 C45 C24 -0.3(8) . . . . ?
C21 C22 C23 C24 0.7(9) . . . . ?
C22 C23 C24 C45 0.0(8) . . . . ?
C23 C24 C45 P1 176.6(4) . . . . ?
C23 C24 C45 C20 -0.2(8) . . . . ?
C25 C26 C27 C28 -1.9(10) . . . . ?
C26 C25 C47 P1 -177.7(5) . . . . ?
C26 C25 C47 C29 1.1(8) . . . . ?
C26 C27 C28 C29 2.1(10) . . . . ?
C27 C28 C29 C47 -0.7(9) . . . . ?
C28 C29 C47 P1 177.9(4) . . . . ?
C28 C29 C47 C25 -0.9(8) . . . . ?
C30 P2 C7 C5 -94.9(4) . . . . ?
C30 P2 C44 C36 143.2(5) . . . . ?
C30 P2 C44 C39 -40.7(5) . . . . ?
C30 C31 C32 C33 0.4(9) . . . . ?
C31 C30 C35 C34 1.7(8) . . . . ?
C31 C32 C33 C34 1.4(9) . . . . ?
C32 C33 C34 C35 -1.6(9) . . . . ?
C33 C34 C35 C30 0.0(9) . . . . ?
C35 C30 C31 C32 -1.9(8) . . . . ?
C37 C14 C38 C39 0.6(10) . . . . ?
C37 C36 C44 P2 175.7(4) . . . . ?
C37 C36 C44 C39 -0.3(9) . . . . ?
C38 C14 C37 C36 0.9(10) . . . . ?
C38 C39 C44 P2 -174.3(4) . . . . ?
C38 C39 C44 C36 1.8(8) . . . . ?
C44 P2 C7 C5 157.3(4) . . . . ?
C44 P2 C30 C31 -56.8(5) . . . . ?
C44 P2 C30 C35 127.9(5) . . . . ?
C44 C36 C37 C14 -1.0(9) . . . . ?
C45 P1 N1 Fe1 149.8(3) . . . . ?
C45 P1 N1 C6 -45.8(4) . . . . ?
C45 P1 C15 C19 -64.5(5) . . . . ?
C45 P1 C15 C46 112.4(4) . . . . ?
C45 P1 C47 C25 135.9(4) . . . . ?
C45 P1 C47 C29 -42.9(5) . . . . ?
C45 C20 C21 C22 1.1(9) . . . . ?
C46 C15 C19 C18 -1.8(8) . . . . ?
C46 C16 C17 C18 -1.9(9) . . . . ?
C47 P1 N1 Fe1 31.5(4) . . . . ?
C47 P1 N1 C6 -164.1(4) . . . . ?
C47 P1 C15 C19 49.0(5) . . . . ?
C47 P1 C15 C46 -134.1(4) . . . . ?
C47 P1 C45 C20 80.8(4) . . . . ?
C47 P1 C45 C24 -96.1(5) . . . . ?
C47 C25 C26 C27 0.3(9) . . . . ?
O2 S2 C40 F1 55.6(7) . . . . ?
O2 S2 C40 F2 178.3(6) . . . . ?
O2 S2 C40 F3 -62.5(7) . . . . ?
O3 S2 C40 F1 -64.7(6) . . . . ?
O3 S2 C40 F2 58.0(6) . . . . ?
O3 S2 C40 F3 177.3(6) . . . . ?
O4 S2 C40 F1 176.9(6) . . . . ?
O4 S2 C40 F2 -60.4(6) . . . . ?
O4 S2 C40 F3 58.9(6) . . . . ?
O5 S3 C41 F4 -178.4(5) . . . . ?
O5 S3 C41 F5 -56.9(7) . . . . ?
O5 S3 C41 F6 66.8(5) . . . . ?
O6 S3 C41 F4 -59.2(6) . . . . ?
O6 S3 C41 F5 62.3(7) . . . . ?
O6 S3 C41 F6 -174.0(5) . . . . ?
O7 S3 C41 F4 61.1(5) . . . . ?
O7 S3 C41 F5 -177.3(6) . . . . ?
O7 S3 C41 F6 -53.6(5) . . . . ?

_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_[LFeCl(pyr)]
_database_code_depnum_ccdc_archive 'CCDC 2227075'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.3
(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         'C42 H36 Cl Fe N3 P2'
_chemical_formula_sum            'C42 H36 Cl Fe N3 P2'
_chemical_formula_weight         735.98
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.9480(10)
_cell_length_b                   10.1740(10)
_cell_length_c                   26.9910(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.2320(10)
_cell_angle_gamma                90
_cell_volume                     3519.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7848
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.38265
_exptl_absorpt_correction_T_min  0.717487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   DENZO/SCALEPACK
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20627
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4700
_reflns_number_total             6153
_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       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.117
_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)+(0.0235P)²+7.4531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42)
;
_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
Fe1 Fe 0.34953(4) 0.74032(6) 0.11348(2) 0.03104(16) Uani 1 1 d . . . . .
Cl1 Cl 0.40077(8) 0.61333(13) 0.18390(4) 0.0472(3) Uani 1 1 d . . . . .
P1 P 0.59232(8) 0.66611(11) 0.09057(4) 0.0298(2) Uani 1 1 d . . . . .
P2 P 0.15699(8) 0.72758(11) 0.11659(4) 0.0310(2) Uani 1 1 d . . . . .
N1 N 0.4800(2) 0.7267(3) 0.07247(11) 0.0318(8) Uani 1 1 d . . . . .
N2 N 0.2845(2) 0.8115(3) 0.04121(11) 0.0292(7) Uani 1 1 d . . . . .
N3 N 0.3482(2) 0.9314(4) 0.14961(12) 0.0347(8) Uani 1 1 d . . . . .
C1 C 0.3529(3) 0.8357(4) 0.00909(14) 0.0302(9) Uani 1 1 d . . . . .
C2 C 0.3221(3) 0.8768(4) -0.03923(14) 0.0367(10) Uani 1 1 d . . . . .
H2 H 0.371843 0.890700 -0.061398 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2156(3) 0.8978(4) -0.05496(15) 0.0373(10) Uani 1 1 d . . . . .
H3 H 0.192500 0.926648 -0.088172 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1454(3) 0.8771(4) -0.02315(14) 0.0346(10) Uani 1 1 d . . . . .
H4 H 0.073521 0.893753 -0.033928 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1787(3) 0.8304(4) 0.02671(14) 0.0316(9) Uani 1 1 d . . . . .
C6 C 0.4669(3) 0.8228(4) 0.03077(14) 0.0362(10) Uani 1 1 d . . . . .
H6A H 0.507390 0.793569 0.004309 0.043 Uiso 1 1 calc R U . . .
H6B H 0.494243 0.909465 0.043146 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1088(3) 0.8046(4) 0.06001(15) 0.0352(10) Uani 1 1 d . . . . .
H7 H 0.044(3) 0.819(4) 0.0500(15) 0.042 Uiso 1 1 d . U . . .
C8 C 0.5774(3) 0.5011(4) 0.11228(14) 0.0309(9) Uani 1 1 d . . . . .
C9 C 0.6422(3) 0.4445(4) 0.15221(15) 0.0399(10) Uani 1 1 d . . . . .
H9 H 0.697634 0.494111 0.169990 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6260(3) 0.3170(5) 0.16594(17) 0.0458(11) Uani 1 1 d . . . . .
H10 H 0.669588 0.279412 0.193646 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5471(4) 0.2430(5) 0.13980(16) 0.0469(11) Uani 1 1 d . . . . .
H11 H 0.536348 0.154803 0.149383 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4837(4) 0.2980(5) 0.09962(16) 0.0470(12) Uani 1 1 d . . . . .
H12 H 0.429657 0.247254 0.081259 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4987(3) 0.4262(4) 0.08619(15) 0.0408(11) Uani 1 1 d . . . . .
H13 H 0.454531 0.463655 0.058668 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6771(3) 0.6553(4) 0.04244(13) 0.0299(9) Uani 1 1 d . . . . .
C15 C 0.6991(3) 0.5373(4) 0.02055(14) 0.0343(9) Uani 1 1 d . . . . .
H15 H 0.667034 0.458477 0.029534 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7681(3) 0.5337(5) -0.01460(14) 0.0389(10) Uani 1 1 d . . . . .
H16 H 0.783018 0.452622 -0.029531 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8147(3) 0.6478(4) -0.02768(14) 0.0370(10) Uani 1 1 d . . . . .
H17 H 0.862127 0.645007 -0.051464 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7930(3) 0.7661(4) -0.00643(14) 0.0368(10) Uani 1 1 d . . . . .
H18 H 0.824910 0.844665 -0.015764 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7249(3) 0.7702(4) 0.02836(14) 0.0353(9) Uani 1 1 d . . . . .
H19 H 0.710166 0.851789 0.042957 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6707(3) 0.7579(4) 0.13988(13) 0.0298(9) Uani 1 1 d . . . . .
C21 C 0.6244(3) 0.8576(4) 0.16357(14) 0.0346(10) Uani 1 1 d . . . . .
H21 H 0.552145 0.875551 0.154462 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6831(3) 0.9318(4) 0.20073(15) 0.0393(10) Uani 1 1 d . . . . .
H22 H 0.650864 0.999773 0.217164 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7877(3) 0.9067(4) 0.21365(15) 0.0399(10) Uani 1 1 d . . . . .
H23 H 0.828117 0.958181 0.238639 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8343(3) 0.8058(4) 0.19012(15) 0.0398(10) Uani 1 1 d . . . . .
H24 H 0.906310 0.787144 0.199654 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7768(3) 0.7329(4) 0.15315(14) 0.0358(10) Uani 1 1 d . . . . .
H25 H 0.809471 0.665472 0.136619 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0873(3) 0.5717(4) 0.12063(14) 0.0315(9) Uani 1 1 d . . . . .
C27 C 0.1326(3) 0.4725(4) 0.15144(14) 0.0360(10) Uani 1 1 d . . . . .
H27 H 0.198942 0.487047 0.170738 0.043 Uiso 1 1 calc R U . . .
C28 C 0.0838(3) 0.3528(4) 0.15485(15) 0.0393(10) Uani 1 1 d . . . . .
H28 H 0.115500 0.286817 0.176870 0.047 Uiso 1 1 calc R U . . .
C29 C -0.0111(3) 0.3299(4) 0.12606(15) 0.0387(10) Uani 1 1 d . . . . .
H29 H -0.044746 0.247330 0.127772 0.046 Uiso 1 1 calc R U . . .
C30 C -0.0573(3) 0.4266(5) 0.09483(16) 0.0427(11) Uani 1 1 d . . . . .
H30 H -0.122716 0.410682 0.074941 0.051 Uiso 1 1 calc R U . . .
C31 C -0.0091(3) 0.5462(4) 0.09226(16) 0.0380(10) Uani 1 1 d . . . . .
H31 H -0.042103 0.612533 0.070802 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1163(3) 0.8196(4) 0.16921(15) 0.0316(9) Uani 1 1 d . . . . .
C33 C 0.0734(3) 0.9441(4) 0.16343(17) 0.0419(11) Uani 1 1 d . . . . .
H33 H 0.059372 0.981934 0.130983 0.050 Uiso 1 1 calc R U . . .
C34 C 0.0504(4) 1.0148(5) 0.20484(18) 0.0489(12) Uani 1 1 d . . . . .
H34 H 0.020111 1.099756 0.200305 0.059 Uiso 1 1 calc R U . . .
C35 C 0.0713(3) 0.9625(5) 0.25194(17) 0.0444(11) Uani 1 1 d . . . . .
H35 H 0.055851 1.011073 0.280021 0.053 Uiso 1 1 calc R U . . .
C36 C 0.1147(3) 0.8395(5) 0.25838(16) 0.0417(11) Uani 1 1 d . . . . .
H36 H 0.128350 0.802530 0.290982 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1386(3) 0.7690(5) 0.21762(14) 0.0372(10) Uani 1 1 d . . . . .
H37 H 0.170535 0.685088 0.222683 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3061(3) 1.0358(4) 0.12451(15) 0.0389(10) Uani 1 1 d . . . . .
H38 H 0.282182 1.026044 0.089759 0.047 Uiso 1 1 calc R U . . .
C39 C 0.2953(4) 1.1574(5) 0.14604(16) 0.0466(11) Uani 1 1 d . . . . .
H39 H 0.264037 1.228619 0.126657 0.056 Uiso 1 1 calc R U . . .
C40 C 0.3310(4) 1.1727(5) 0.19634(18) 0.0529(13) Uani 1 1 d . . . . .
H40 H 0.326018 1.255333 0.212230 0.063 Uiso 1 1 calc R U . . .
C41 C 0.3735(4) 1.0676(5) 0.22269(17) 0.0516(13) Uani 1 1 d . . . . .
H41 H 0.398225 1.076115 0.257412 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3807(3) 0.9478(5) 0.19908(15) 0.0423(11) Uani 1 1 d . . . . .
H42 H 0.409481 0.874778 0.218249 0.051 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
Fe1 Cl1 2.3155(12) . ?
Fe1 P2 2.5098(12) . ?
Fe1 N1 2.153(3) . ?
Fe1 N2 2.137(3) . ?
Fe1 N3 2.176(4) . ?
P1 N1 1.590(3) . ?
P1 C8 1.798(4) . ?
P1 C14 1.820(4) . ?
P1 C20 1.813(4) . ?
P2 C7 1.750(4) . ?
P2 C26 1.835(4) . ?
P2 C32 1.840(4) . ?
N1 C6 1.482(5) . ?
N2 C1 1.348(5) . ?
N2 C5 1.383(5) . ?
N3 C38 1.333(5) . ?
N3 C42 1.352(5) . ?
C1 C2 1.373(5) . ?
C1 C6 1.514(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.353(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.434(5) . ?
C5 C7 1.389(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.86(4) . ?
C8 C9 1.392(5) . ?
C8 C13 1.382(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(5) . ?
C14 C19 1.400(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(5) . ?
C20 C25 1.393(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(6) . ?
C26 C31 1.393(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(6) . ?
C32 C37 1.396(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.357(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(7) . ?
C42 H42 0.9500 . ?

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
Cl1 Fe1 P2 96.48(4) . . ?
N1 Fe1 Cl1 103.45(9) . . ?
N1 Fe1 P2 150.50(9) . . ?
N1 Fe1 N3 110.18(13) . . ?
N2 Fe1 Cl1 165.34(10) . . ?
N2 Fe1 P2 77.57(9) . . ?
N2 Fe1 N1 77.76(12) . . ?
N2 Fe1 N3 94.52(12) . . ?
N3 Fe1 Cl1 98.64(9) . . ?
N3 Fe1 P2 87.68(9) . . ?
N1 P1 C8 109.03(18) . . ?
N1 P1 C14 114.99(17) . . ?
N1 P1 C20 114.63(18) . . ?
C8 P1 C14 106.28(18) . . ?
C8 P1 C20 108.47(18) . . ?
C20 P1 C14 102.92(17) . . ?
C7 P2 Fe1 100.32(14) . . ?
C7 P2 C26 108.8(2) . . ?
C7 P2 C32 109.9(2) . . ?
C26 P2 Fe1 123.06(13) . . ?
C26 P2 C32 101.32(17) . . ?
C32 P2 Fe1 113.28(13) . . ?
P1 N1 Fe1 128.12(17) . . ?
C6 N1 Fe1 109.6(2) . . ?
C6 N1 P1 119.3(3) . . ?
C1 N2 Fe1 116.1(2) . . ?
C1 N2 C5 120.5(3) . . ?
C5 N2 Fe1 123.4(2) . . ?
C38 N3 Fe1 120.9(3) . . ?
C38 N3 C42 116.8(4) . . ?
C42 N3 Fe1 122.1(3) . . ?
N2 C1 C2 122.6(4) . . ?
N2 C1 C6 115.4(3) . . ?
C2 C1 C6 121.9(3) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
N2 C5 C4 117.7(3) . . ?
N2 C5 C7 120.1(3) . . ?
C7 C5 C4 122.3(4) . . ?
N1 C6 C1 110.5(3) . . ?
N1 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
P2 C7 H7 124(3) . . ?
C5 C7 P2 117.8(3) . . ?
C5 C7 H7 117(3) . . ?
C9 C8 P1 123.9(3) . . ?
C13 C8 P1 117.0(3) . . ?
C13 C8 C9 119.0(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C15 C14 P1 122.6(3) . . ?
C15 C14 C19 118.8(4) . . ?
C19 C14 P1 118.6(3) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.7(4) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 P1 118.9(3) . . ?
C21 C20 C25 119.5(4) . . ?
C25 C20 P1 121.5(3) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P2 119.8(3) . . ?
C27 C26 C31 117.6(4) . . ?
C31 C26 P2 122.6(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(4) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 P2 122.3(3) . . ?
C33 C32 C37 118.0(4) . . ?
C37 C32 P2 119.4(3) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
N3 C38 H38 118.0 . . ?
N3 C38 C39 123.9(4) . . ?
C39 C38 H38 118.0 . . ?
C38 C39 H39 120.8 . . ?
C40 C39 C38 118.4(5) . . ?
C40 C39 H39 120.8 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
N3 C42 C41 122.1(4) . . ?
N3 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?

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 P2 C7 C5 10.0(4) . . . . ?
Fe1 P2 C26 C27 40.8(4) . . . . ?
Fe1 P2 C26 C31 -136.8(3) . . . . ?
Fe1 P2 C32 C33 99.1(3) . . . . ?
Fe1 P2 C32 C37 -74.3(3) . . . . ?
Fe1 N1 C6 C1 -35.6(4) . . . . ?
Fe1 N2 C1 C2 177.4(3) . . . . ?
Fe1 N2 C1 C6 -6.3(4) . . . . ?
Fe1 N2 C5 C4 -179.2(3) . . . . ?
Fe1 N2 C5 C7 0.9(5) . . . . ?
Fe1 N3 C38 C39 174.8(3) . . . . ?
Fe1 N3 C42 C41 -175.6(3) . . . . ?
P1 N1 C6 C1 162.5(3) . . . . ?
P1 C8 C9 C10 -179.1(3) . . . . ?
P1 C8 C13 C12 178.4(3) . . . . ?
P1 C14 C15 C16 -177.2(3) . . . . ?
P1 C14 C19 C18 177.4(3) . . . . ?
P1 C20 C21 C22 -178.5(3) . . . . ?
P1 C20 C25 C24 178.9(3) . . . . ?
P2 C26 C27 C28 -178.7(3) . . . . ?
P2 C26 C31 C30 177.5(3) . . . . ?
P2 C32 C33 C34 -175.3(3) . . . . ?
P2 C32 C37 C36 176.1(3) . . . . ?
N1 P1 C8 C9 -144.6(3) . . . . ?
N1 P1 C8 C13 37.7(4) . . . . ?
N1 P1 C14 C15 -106.1(3) . . . . ?
N1 P1 C14 C19 76.2(3) . . . . ?
N1 P1 C20 C21 10.3(4) . . . . ?
N1 P1 C20 C25 -167.5(3) . . . . ?
N2 C1 C2 C3 1.9(6) . . . . ?
N2 C1 C6 N1 28.2(5) . . . . ?
N2 C5 C7 P2 -8.5(5) . . . . ?
N3 C38 C39 C40 0.8(7) . . . . ?
C1 N2 C5 C4 -0.4(5) . . . . ?
C1 N2 C5 C7 179.7(4) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C1 C6 N1 -155.4(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 N2 1.9(6) . . . . ?
C3 C4 C5 C7 -178.2(4) . . . . ?
C4 C5 C7 P2 171.7(3) . . . . ?
C5 N2 C1 C2 -1.5(6) . . . . ?
C5 N2 C1 C6 174.8(3) . . . . ?
C6 C1 C2 C3 -174.2(4) . . . . ?
C7 P2 C26 C27 157.4(3) . . . . ?
C7 P2 C26 C31 -20.2(4) . . . . ?
C7 P2 C32 C33 -12.2(4) . . . . ?
C7 P2 C32 C37 174.5(3) . . . . ?
C8 P1 N1 Fe1 54.0(3) . . . . ?
C8 P1 N1 C6 -147.9(3) . . . . ?
C8 P1 C14 C15 14.6(4) . . . . ?
C8 P1 C14 C19 -163.0(3) . . . . ?
C8 P1 C20 C21 -111.7(3) . . . . ?
C8 P1 C20 C25 70.4(4) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C9 C8 C13 C12 0.6(6) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C11 C12 C13 C8 0.5(7) . . . . ?
C13 C8 C9 C10 -1.5(6) . . . . ?
C14 P1 N1 Fe1 173.2(2) . . . . ?
C14 P1 N1 C6 -28.7(4) . . . . ?
C14 P1 C8 C9 90.9(4) . . . . ?
C14 P1 C8 C13 -86.8(3) . . . . ?
C14 P1 C20 C21 135.9(3) . . . . ?
C14 P1 C20 C25 -41.9(4) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C14 C19 C18 -0.3(6) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C14 -0.1(6) . . . . ?
C19 C14 C15 C16 0.4(6) . . . . ?
C20 P1 N1 Fe1 -67.8(3) . . . . ?
C20 P1 N1 C6 90.4(3) . . . . ?
C20 P1 C8 C9 -19.1(4) . . . . ?
C20 P1 C8 C13 163.2(3) . . . . ?
C20 P1 C14 C15 128.5(3) . . . . ?
C20 P1 C14 C19 -49.1(3) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C21 C20 C25 C24 1.0(6) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C22 C23 C24 C25 1.5(7) . . . . ?
C23 C24 C25 C20 -1.5(6) . . . . ?
C25 C20 C21 C22 -0.6(6) . . . . ?
C26 P2 C7 C5 -120.3(3) . . . . ?
C26 P2 C32 C33 -127.1(4) . . . . ?
C26 P2 C32 C37 59.5(3) . . . . ?
C26 C27 C28 C29 1.6(6) . . . . ?
C27 C26 C31 C30 -0.1(6) . . . . ?
C27 C28 C29 C30 -1.0(6) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C30 C31 C26 0.6(6) . . . . ?
C31 C26 C27 C28 -1.0(6) . . . . ?
C32 P2 C7 C5 129.6(3) . . . . ?
C32 P2 C26 C27 -86.9(3) . . . . ?
C32 P2 C26 C31 95.6(3) . . . . ?
C32 C33 C34 C35 0.8(7) . . . . ?
C33 C32 C37 C36 2.4(6) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C34 C35 C36 C37 0.8(7) . . . . ?
C35 C36 C37 C32 -1.9(6) . . . . ?
C37 C32 C33 C34 -1.9(6) . . . . ?
C38 N3 C42 C41 -1.5(6) . . . . ?
C38 C39 C40 C41 -1.2(7) . . . . ?
C39 C40 C41 C42 0.3(7) . . . . ?
C40 C41 C42 N3 1.2(7) . . . . ?
C42 N3 C38 C39 0.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# ===END
