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

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

data_numerical
_database_code_depnum_ccdc_archive 'CCDC 2063303'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite de Lyon
France
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H21 Cl2 Fe N2 P'
_chemical_formula_sum            'C12 H21 Cl2 Fe N2 P'
_chemical_formula_weight         351.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H21 Cl2 Fe N2 P'
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                   12.3959(11)
_cell_length_b                   23.352(2)
_cell_length_c                   11.4368(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.280(7)
_cell_angle_gamma                90
_cell_volume                     3296.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1260
_cell_measurement_theta_min      3.2520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.6022
_exptl_crystal_size_mid          0.4825
_exptl_crystal_size_min          0.3905
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38663
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.483
_diffrn_reflns_theta_min         2.902
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -64.00   39.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       12.3922  -37.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   89.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       12.3922   37.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   89.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       12.3922   37.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00  102.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       12.3922  178.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00  102.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       12.3922  178.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega  -17.00   10.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       12.3922   57.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -64.00  -14.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       12.3922  -37.0000  -60.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0352586000
_diffrn_orient_matrix_UB_12      -0.0002172000
_diffrn_orient_matrix_UB_13      0.0454185000
_diffrn_orient_matrix_UB_21      0.0279553000
_diffrn_orient_matrix_UB_22      -0.0240705000
_diffrn_orient_matrix_UB_23      0.0255483000
_diffrn_orient_matrix_UB_31      0.0357727000
_diffrn_orient_matrix_UB_32      0.0185452000
_diffrn_orient_matrix_UB_33      0.0340267000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6789
_reflns_number_total             8368
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0617
_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)+(0.0811P)²+7.5940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C13(H13), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_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 0.47360(4) 0.60134(2) 0.29636(4) 0.01680(13) Uani 1 1 d . . . . .
Cl1 Cl 0.60165(7) 0.66603(4) 0.35123(8) 0.0274(2) Uani 1 1 d . . . . .
Cl2 Cl 0.51573(8) 0.50983(4) 0.26787(8) 0.0304(2) Uani 1 1 d . . . . .
P1 P 0.33336(7) 0.63969(3) 0.15988(7) 0.01492(18) Uani 1 1 d . . . . .
N1 N 0.3488(2) 0.60925(12) 0.4067(2) 0.0159(5) Uani 1 1 d . . . . .
N2 N 0.2340(2) 0.64909(12) 0.2534(2) 0.0186(6) Uani 1 1 d . . . . .
C1 C 0.3657(3) 0.59177(14) 0.5205(3) 0.0198(7) Uani 1 1 d . . . . .
H1 H 0.430451 0.573298 0.544300 0.024 Uiso 1 1 calc R U . . .
C2 C 0.2928(3) 0.59983(16) 0.6019(3) 0.0245(7) Uani 1 1 d . . . . .
H2 H 0.306317 0.586217 0.678222 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1976(3) 0.62920(18) 0.5660(3) 0.0285(8) Uani 1 1 d . . . . .
H3 H 0.147348 0.636604 0.619641 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1778(3) 0.64731(17) 0.4514(3) 0.0262(8) Uani 1 1 d . . . . .
H4 H 0.114820 0.667378 0.427465 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2536(3) 0.63515(14) 0.3713(3) 0.0178(6) Uani 1 1 d . . . . .
C6 C 0.1266(3) 0.67080(17) 0.2097(3) 0.0268(8) Uani 1 1 d . . . . .
H6A H 0.114665 0.707263 0.245039 0.040 Uiso 1 1 calc R U . . .
H6B H 0.072045 0.644262 0.229564 0.040 Uiso 1 1 calc R U . . .
H6C H 0.122952 0.675054 0.125933 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2690(3) 0.59251(14) 0.0440(3) 0.0193(7) Uani 1 1 d . . . . .
H7 H 0.211617 0.614063 -0.001422 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2178(3) 0.54160(15) 0.1013(3) 0.0247(7) Uani 1 1 d . . . . .
H8A H 0.273370 0.519302 0.143876 0.037 Uiso 1 1 calc R U . . .
H8B H 0.179905 0.518276 0.041768 0.037 Uiso 1 1 calc R U . . .
H8C H 0.167765 0.555149 0.154350 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3506(3) 0.57225(19) -0.0393(3) 0.0328(9) Uani 1 1 d . . . . .
H9A H 0.378765 0.604721 -0.077988 0.049 Uiso 1 1 calc R U . . .
H9B H 0.315359 0.546876 -0.096811 0.049 Uiso 1 1 calc R U . . .
H9C H 0.408850 0.552427 0.004598 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3478(3) 0.71171(15) 0.0985(3) 0.0246(7) Uani 1 1 d . . . . .
H10 H 0.281933 0.721607 0.048596 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3641(3) 0.75457(16) 0.2004(4) 0.0311(9) Uani 1 1 d . . . . .
H11A H 0.300742 0.755053 0.242667 0.047 Uiso 1 1 calc R U . . .
H11B H 0.376076 0.792103 0.169835 0.047 Uiso 1 1 calc R U . . .
H11C H 0.425777 0.743354 0.252277 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4459(4) 0.7143(2) 0.0256(4) 0.0446(11) Uani 1 1 d . . . . .
H12A H 0.509462 0.701510 0.072689 0.067 Uiso 1 1 calc R U . . .
H12B H 0.456320 0.752974 0.000623 0.067 Uiso 1 1 calc R U . . .
H12C H 0.433124 0.689979 -0.041915 0.067 Uiso 1 1 calc R U . . .
Fe2 Fe 0.01547(4) 0.38311(2) 0.19324(4) 0.01586(13) Uani 1 1 d . . . . .
Cl3 Cl -0.08919(6) 0.30746(4) 0.13755(7) 0.02223(19) Uani 1 1 d . . . . .
Cl4 Cl -0.06461(7) 0.46725(4) 0.21136(8) 0.0291(2) Uani 1 1 d . . . . .
P2 P 0.16335(6) 0.36344(4) 0.33829(7) 0.01508(18) Uani 1 1 d . . . . .
N3 N 0.1457(2) 0.39033(11) 0.0895(2) 0.0153(5) Uani 1 1 d . . . . .
N4 N 0.2693(2) 0.37113(13) 0.2526(3) 0.0202(6) Uani 1 1 d . . . . .
C13 C 0.1261(3) 0.40402(14) -0.0265(3) 0.0204(7) Uani 1 1 d . . . . .
H13 H 0.054647 0.409284 -0.056896 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2060(3) 0.41044(15) -0.1005(3) 0.0243(7) Uani 1 1 d . . . . .
H14 H 0.189333 0.418980 -0.179528 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3121(3) 0.40381(17) -0.0540(4) 0.0308(8) Uani 1 1 d . . . . .
H15 H 0.368169 0.408034 -0.102108 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3354(3) 0.39093(17) 0.0635(3) 0.0279(8) Uani 1 1 d . . . . .
H16 H 0.406831 0.386748 0.095095 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2503(3) 0.38429(14) 0.1342(3) 0.0182(6) Uani 1 1 d . . . . .
C18 C 0.3816(3) 0.36257(19) 0.3026(3) 0.0299(9) Uani 1 1 d . . . . .
H18A H 0.382601 0.355046 0.385185 0.045 Uiso 1 1 calc R U . . .
H18B H 0.423092 0.396432 0.290538 0.045 Uiso 1 1 calc R U . . .
H18C H 0.412518 0.330650 0.264617 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1933(3) 0.41559(15) 0.4572(3) 0.0217(7) Uani 1 1 d . . . . .
H19 H 0.257740 0.402995 0.506586 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2160(4) 0.47373(17) 0.4043(4) 0.0361(10) Uani 1 1 d . . . . .
H20A H 0.282168 0.471898 0.366991 0.054 Uiso 1 1 calc R U . . .
H20B H 0.222657 0.502103 0.465266 0.054 Uiso 1 1 calc R U . . .
H20C H 0.157368 0.483832 0.347255 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0977(4) 0.42059(19) 0.5333(4) 0.0408(10) Uani 1 1 d . . . . .
H21A H 0.032480 0.428438 0.484042 0.061 Uiso 1 1 calc R U . . .
H21B H 0.111316 0.451167 0.588837 0.061 Uiso 1 1 calc R U . . .
H21C H 0.089717 0.385276 0.574641 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1841(3) 0.29048(14) 0.3979(3) 0.0208(7) Uani 1 1 d . . . . .
H22 H 0.251964 0.289350 0.449104 0.025 Uiso 1 1 calc R U . . .
C23 C 0.1918(4) 0.24903(17) 0.2962(4) 0.0343(9) Uani 1 1 d . . . . .
H23A H 0.126158 0.250719 0.244727 0.051 Uiso 1 1 calc R U . . .
H23B H 0.201944 0.210819 0.326189 0.051 Uiso 1 1 calc R U . . .
H23C H 0.252049 0.259411 0.253593 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0904(4) 0.27299(18) 0.4686(4) 0.0335(9) Uani 1 1 d . . . . .
H24A H 0.089225 0.297447 0.535925 0.050 Uiso 1 1 calc R U . . .
H24B H 0.100006 0.233979 0.493875 0.050 Uiso 1 1 calc R U . . .
H24C H 0.023199 0.276586 0.420267 0.050 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 2.2386(10) . ?
Fe1 Cl2 2.2308(10) . ?
Fe1 P1 2.4002(9) . ?
Fe1 N1 2.093(3) . ?
P1 N2 1.717(3) . ?
P1 C7 1.848(3) . ?
P1 C10 1.837(3) . ?
N1 C1 1.362(4) . ?
N1 C5 1.354(4) . ?
N2 C5 1.387(4) . ?
N2 C6 1.469(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.524(5) . ?
C7 C9 1.527(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.535(5) . ?
C10 C12 1.537(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Fe2 Cl3 2.2490(9) . ?
Fe2 Cl4 2.2195(10) . ?
Fe2 P2 2.4007(9) . ?
Fe2 N3 2.097(3) . ?
P2 N4 1.718(3) . ?
P2 C19 1.838(3) . ?
P2 C22 1.844(3) . ?
N3 C13 1.364(4) . ?
N3 C17 1.356(4) . ?
N4 C17 1.388(4) . ?
N4 C18 1.469(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.523(5) . ?
C19 C21 1.538(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.523(5) . ?
C22 C24 1.530(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 P1 112.51(4) . . ?
Cl2 Fe1 Cl1 121.19(4) . . ?
Cl2 Fe1 P1 115.32(4) . . ?
N1 Fe1 Cl1 108.42(8) . . ?
N1 Fe1 Cl2 111.63(8) . . ?
N1 Fe1 P1 80.08(8) . . ?
N2 P1 Fe1 99.24(10) . . ?
N2 P1 C7 103.62(15) . . ?
N2 P1 C10 102.80(16) . . ?
C7 P1 Fe1 118.90(11) . . ?
C10 P1 Fe1 119.98(12) . . ?
C10 P1 C7 108.83(16) . . ?
C1 N1 Fe1 119.5(2) . . ?
C5 N1 Fe1 122.1(2) . . ?
C5 N1 C1 118.2(3) . . ?
C5 N2 P1 120.3(2) . . ?
C5 N2 C6 118.9(3) . . ?
C6 N2 P1 120.8(2) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(3) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.5(3) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 N2 117.7(3) . . ?
N1 C5 C4 120.9(3) . . ?
N2 C5 C4 121.4(3) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 H7 108.6 . . ?
C8 C7 P1 109.0(2) . . ?
C8 C7 H7 108.6 . . ?
C8 C7 C9 110.6(3) . . ?
C9 C7 P1 111.4(2) . . ?
C9 C7 H7 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 109.5 . . ?
C11 C10 P1 108.5(3) . . ?
C11 C10 H10 109.5 . . ?
C11 C10 C12 109.3(3) . . ?
C12 C10 P1 110.6(3) . . ?
C12 C10 H10 109.5 . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl3 Fe2 P2 115.42(3) . . ?
Cl4 Fe2 Cl3 118.07(4) . . ?
Cl4 Fe2 P2 115.12(4) . . ?
N3 Fe2 Cl3 110.92(8) . . ?
N3 Fe2 Cl4 110.86(8) . . ?
N3 Fe2 P2 80.08(8) . . ?
N4 P2 Fe2 99.26(10) . . ?
N4 P2 C19 103.87(15) . . ?
N4 P2 C22 102.67(15) . . ?
C19 P2 Fe2 118.30(12) . . ?
C19 P2 C22 109.07(16) . . ?
C22 P2 Fe2 120.26(11) . . ?
C13 N3 Fe2 119.4(2) . . ?
C17 N3 Fe2 122.5(2) . . ?
C17 N3 C13 118.0(3) . . ?
C17 N4 P2 120.6(2) . . ?
C17 N4 C18 118.6(3) . . ?
C18 N4 P2 120.7(2) . . ?
N3 C13 H13 118.2 . . ?
N3 C13 C14 123.6(3) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.8(3) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
N3 C17 N4 117.5(3) . . ?
N3 C17 C16 121.2(3) . . ?
N4 C17 C16 121.4(3) . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19 109.0 . . ?
C20 C19 P2 109.2(2) . . ?
C20 C19 H19 109.0 . . ?
C20 C19 C21 109.7(3) . . ?
C21 C19 P2 110.8(3) . . ?
C21 C19 H19 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22 109.2 . . ?
C23 C22 P2 108.7(2) . . ?
C23 C22 H22 109.2 . . ?
C23 C22 C24 109.7(3) . . ?
C24 C22 P2 110.8(3) . . ?
C24 C22 H22 109.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 P1 N2 C5 0.7(3) . . . . ?
Fe1 P1 N2 C6 -178.1(3) . . . . ?
Fe1 P1 C7 C8 59.2(3) . . . . ?
Fe1 P1 C7 C9 -63.2(3) . . . . ?
Fe1 P1 C10 C11 -57.1(3) . . . . ?
Fe1 P1 C10 C12 62.8(3) . . . . ?
Fe1 N1 C1 C2 174.0(3) . . . . ?
Fe1 N1 C5 N2 9.4(4) . . . . ?
Fe1 N1 C5 C4 -170.7(3) . . . . ?
P1 N2 C5 N1 -6.1(4) . . . . ?
P1 N2 C5 C4 174.0(3) . . . . ?
N1 C1 C2 C3 -2.0(5) . . . . ?
N2 P1 C7 C8 -49.6(3) . . . . ?
N2 P1 C7 C9 -172.0(3) . . . . ?
N2 P1 C10 C11 51.6(3) . . . . ?
N2 P1 C10 C12 171.5(3) . . . . ?
C1 N1 C5 N2 -175.5(3) . . . . ?
C1 N1 C5 C4 4.4(5) . . . . ?
C1 C2 C3 C4 2.2(5) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 N1 -4.3(5) . . . . ?
C3 C4 C5 N2 175.6(3) . . . . ?
C5 N1 C1 C2 -1.3(5) . . . . ?
C6 N2 C5 N1 172.7(3) . . . . ?
C6 N2 C5 C4 -7.2(5) . . . . ?
C7 P1 N2 C5 123.6(3) . . . . ?
C7 P1 N2 C6 -55.2(3) . . . . ?
C7 P1 C10 C11 161.1(2) . . . . ?
C7 P1 C10 C12 -79.0(3) . . . . ?
C10 P1 N2 C5 -123.1(3) . . . . ?
C10 P1 N2 C6 58.2(3) . . . . ?
C10 P1 C7 C8 -158.4(2) . . . . ?
C10 P1 C7 C9 79.1(3) . . . . ?
Fe2 P2 N4 C17 -0.9(3) . . . . ?
Fe2 P2 N4 C18 -179.4(3) . . . . ?
Fe2 P2 C19 C20 -57.7(3) . . . . ?
Fe2 P2 C19 C21 63.2(3) . . . . ?
Fe2 P2 C22 C23 54.9(3) . . . . ?
Fe2 P2 C22 C24 -65.8(3) . . . . ?
Fe2 N3 C13 C14 179.1(3) . . . . ?
Fe2 N3 C17 N4 2.0(4) . . . . ?
Fe2 N3 C17 C16 -178.2(3) . . . . ?
P2 N4 C17 N3 -0.4(4) . . . . ?
P2 N4 C17 C16 179.7(3) . . . . ?
N3 C13 C14 C15 -1.4(5) . . . . ?
N4 P2 C19 C20 51.0(3) . . . . ?
N4 P2 C19 C21 172.0(3) . . . . ?
N4 P2 C22 C23 -53.9(3) . . . . ?
N4 P2 C22 C24 -174.6(3) . . . . ?
C13 N3 C17 N4 179.1(3) . . . . ?
C13 N3 C17 C16 -1.0(5) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 N3 -0.1(5) . . . . ?
C15 C16 C17 N4 179.7(4) . . . . ?
C17 N3 C13 C14 1.8(5) . . . . ?
C18 N4 C17 N3 178.1(3) . . . . ?
C18 N4 C17 C16 -1.7(5) . . . . ?
C19 P2 N4 C17 -123.3(3) . . . . ?
C19 P2 N4 C18 58.2(3) . . . . ?
C19 P2 C22 C23 -163.7(3) . . . . ?
C19 P2 C22 C24 75.7(3) . . . . ?
C22 P2 N4 C17 123.1(3) . . . . ?
C22 P2 N4 C18 -55.4(3) . . . . ?
C22 P2 C19 C20 159.9(3) . . . . ?
C22 P2 C19 C21 -79.1(3) . . . . ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 32 -2 0.1751 2.0001 31.9981 -2.0095 -0.1687 -0.7656 0.5966
-3 -32 2 0.2273 -2.9995 -31.9977 2.0088 0.2039 0.7377 -0.6323
11 -1 12 0.2703 10.9942 -0.9966 12.0014 0.1577 0.6379 0.7832
-11 -3 -11 0.3010 -10.9943 -3.0028 -11.0004 -0.1113 -0.5161 -0.8233
-11 13 12 0.1467 -10.9918 13.0117 11.9822 0.9289 -0.3144 0.2558
17 3 -4 0.1411 16.9895 2.9912 -3.9883 -0.7808 0.3011 0.5275
9 -15 -12 0.2548 8.9929 -15.0109 -11.9828 -0.8581 0.3066 -0.3644
-7 -21 -10 0.2948 -6.9975 -21.0037 -9.9918 -0.2025 0.0547 -0.9798
-13 9 10 0.1937 -12.9909 9.0111 9.9834 0.9095 -0.3250 0.0421
-11 -7 13 0.2070 -10.9926 -6.9878 12.9891 0.9790 0.1927 -0.0809
13 12 -10 0.1224 12.9918 11.9889 -9.9911 -0.9145 -0.1806 0.3471
2 -9 -16 0.2678 1.9971 -9.0108 -15.9874 -0.7946 -0.1357 -0.6397
-3 -24 11 0.2533 -2.9984 -23.9920 11.0014 0.6106 0.7747 -0.1779
-4 7 -15 0.2882 -3.9984 6.9921 -14.9976 -0.5417 -0.6632 -0.5237
6 28 -7 0.1470 5.9971 27.9934 -7.0029 -0.5356 -0.6851 0.4954
8 -23 9 0.2983 7.9948 -22.9974 9.0090 0.1323 1.0072 0.1661
-7 27 7 0.1732 -6.9940 27.0071 6.9821 0.5579 -0.6672 0.4882
-17 0 -3 0.3384 -16.9899 0.0044 -3.0093 0.4624 -0.5519 -0.7101

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_original_sample_id BB118
_olex2_submission_special_instructions 'No special instructions were received'
