# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_Fe1
_database_code_depnum_ccdc_archive 'CCDC 2288930'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H50 Cl4 Fe2 N4 P2'
_chemical_formula_sum            'C46 H50 Cl4 Fe2 N4 P2'
_chemical_formula_weight         974.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Fe Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5815(5)
_cell_length_b                   10.7155(4)
_cell_length_c                   14.7219(8)
_cell_angle_alpha                71.656(4)
_cell_angle_beta                 78.877(5)
_cell_angle_gamma                85.997(4)
_cell_volume                     1260.76(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10669
_cell_measurement_temperature    169.98(11)
_cell_measurement_theta_max      75.2380
_cell_measurement_theta_min      3.1790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24265
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.175
_diffrn_reflns_theta_min         3.215
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 120.00   0.50    0.08    --   47.70  77.00  12.00  190
  2  ω     25.00 120.00   0.50    0.08    --   47.70  77.00 120.00  190
  3  ω     25.00 120.00   0.50    0.08    --   47.70  77.00 -90.00  190
  4  ω     33.00 102.00   0.50    0.08    --   47.70  57.00   0.00  138
  5  ω     35.00  69.00   0.50    0.50    --  107.36 -57.00 120.00   68
  6  ω     35.00  69.00   0.50    0.50    --  107.36 -57.00  30.00   68
  7  ω     35.00  69.00   0.50    0.50    --  107.36 -57.00   0.00   68
  8  ω     35.00 109.00   0.50    0.50    --  107.36 -77.00 -60.00  148
  9  ω     35.00 109.00   0.50    0.50    --  107.36 -77.00-113.00  148
 10  ω     35.00 106.00   0.50    0.50    --  107.36 -99.00 -90.00  142
 11  ω     35.00 106.00   0.50    0.50    --  107.36 -99.00-150.00  142
 12  ω     35.00 111.00   0.50    0.50    --  107.36-125.00-150.00  152
 13  ω     19.00  95.00   0.50    0.08    --   47.70-125.00   0.00  152
 14  ω     35.00 106.00   0.50    0.50    --  107.36 -99.00 120.00  142
 15  ω    -27.00  30.00   0.50    0.08    --   47.70 -19.00-120.00  114
 16  ω    -24.00  70.00   0.50    0.08    --   47.70 -77.00-113.00  188
 17  ω     85.00 178.00   0.50    0.50    --  107.36  77.00  12.00  186
 18  ω     94.00 178.00   0.50    0.50    --  107.36  38.00 120.00  168
 19  ω   -126.00 -32.00   0.50    0.50    -- -104.50 145.00 145.67  188
 20  ω   -123.00 -32.00   0.50    0.50    -- -104.50 141.00  81.36  182
 21  ω    -95.00 -13.00   0.50    0.08    --  -47.70 125.00  30.00  164
 22  ω   -111.00 -32.00   0.50    0.50    -- -104.50 125.00  60.00  158
 23  ω   -111.00 -32.00   0.50    0.50    -- -104.50 125.00  30.00  158
 24  ω   -111.00 -32.00   0.50    0.50    -- -104.50 125.00 -30.00  158
 25  ω   -111.00 -32.00   0.50    0.50    -- -104.50 125.00 -60.00  158
 26  ω   -122.00 -32.00   0.50    0.50    -- -104.50 139.00-117.00  180
 27  ω    -70.00  25.00   0.50    0.08    --  -47.70  77.00  12.00  190
 28  ω   -102.00 -32.00   0.50    0.50    -- -104.50  77.00  12.00  140
 29  ω    -62.00 -32.00   0.50    0.50    -- -104.50  57.00 -90.00   60
 30  ω    -62.00 -32.00   0.50    0.50    -- -104.50  57.00-180.00   60
 31  ω   -174.00 -92.00   0.50    0.50    -- -104.50 -19.00 -60.00  164
 32  ω   -174.00 -82.00   0.50    0.50    -- -104.50 -77.00-113.00  184
 33  ω   -174.00 -89.00   0.50    0.50    -- -104.50 -57.00-150.00  170
 34  ω   -174.00 -92.00   0.50    0.50    -- -104.50 -46.00 -75.60  164
 35  ω   -120.00 -25.00   0.50    0.08    --  -47.70 -77.00-113.00  190
 36  ω   -174.00 -90.00   0.50    0.50    -- -104.50 -54.00  99.45  168
 37  ω   -120.00 -74.00   0.50    0.08    --  -47.70-125.00  60.00   92
 38  ω   -174.00 -86.00   0.50    0.50    -- -104.50 -99.00   0.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0760694000
_diffrn_orient_matrix_UB_12      -0.1338670000
_diffrn_orient_matrix_UB_13      0.0598433000
_diffrn_orient_matrix_UB_21      -0.1147046000
_diffrn_orient_matrix_UB_22      0.0195258000
_diffrn_orient_matrix_UB_23      -0.0720822000
_diffrn_orient_matrix_UB_31      0.1205535000
_diffrn_orient_matrix_UB_32      -0.0681366000
_diffrn_orient_matrix_UB_33      -0.0615373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4298
_reflns_number_total             5177
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.1022
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)²+4.7278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.2686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C20 \\sim C21 \\sim C23: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.7A
3. Others
 Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(H22)=Sof(C23)=Sof(H23)=1-FVAR(1)
 Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(H28)=Sof(C29)=Sof(H29)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.89804(10) 0.57287(8) 0.59478(8) 0.0556(3) Uani 1 1 d . . . . .
Cl1 Cl 1.1176(2) 0.63380(15) 0.44934(18) 0.1003(9) Uani 1 1 d . . . . .
Cl2 Cl 1.0735(3) 0.5246(5) 0.7016(3) 0.1784(19) Uani 1 1 d . . . . .
P1 P 0.64706(18) 0.49216(14) 0.71625(12) 0.0526(4) Uani 1 1 d . . . . .
N1 N 0.8517(7) 0.7841(6) 0.5815(6) 0.079(2) Uani 1 1 d . . . . .
N2 N 0.7171(7) 0.6480(6) 0.4971(4) 0.0659(15) Uani 1 1 d . . . . .
H2 H 0.725414 0.591303 0.453825 0.079 Uiso 1 1 calc R U . . .
C1 C 0.8778(11) 0.8392(11) 0.6463(9) 0.120(5) Uani 1 1 d . . . . .
H1 H 0.917885 0.790997 0.703230 0.144 Uiso 1 1 calc R U . . .
C2 C 0.8377(11) 0.9888(11) 0.6217(10) 0.103(4) Uani 1 1 d . . . . .
H2A H 0.848875 1.037373 0.664021 0.124 Uiso 1 1 calc R U . . .
C3 C 0.7827(13) 1.0495(13) 0.5312(14) 0.141(6) Uani 1 1 d . . . . .
H3 H 0.763092 1.141613 0.512491 0.169 Uiso 1 1 calc R U . . .
C4 C 0.7596(11) 0.9884(8) 0.4765(11) 0.124(5) Uani 1 1 d . . . . .
C5 C 0.7056(14) 1.0595(9) 0.3816(11) 0.129(5) Uani 1 1 d . . . . .
H5A H 0.769413 1.140267 0.349985 0.155 Uiso 1 1 calc R U . . .
H5B H 0.593789 1.087563 0.396915 0.155 Uiso 1 1 calc R U . . .
C6 C 0.715(3) 0.9850(16) 0.3072(13) 0.198(9) Uani 1 1 d . . . . .
H6A H 0.650031 1.029160 0.257325 0.237 Uiso 1 1 calc R U . . .
H6B H 0.826422 0.978630 0.274581 0.237 Uiso 1 1 calc R U . . .
C7 C 0.6528(19) 0.8548(14) 0.3652(10) 0.165(7) Uani 1 1 d . . . . .
H7A H 0.641447 0.803681 0.321328 0.197 Uiso 1 1 calc R U . . .
H7B H 0.546405 0.864218 0.402925 0.197 Uiso 1 1 calc R U . . .
C8 C 0.7639(12) 0.7804(8) 0.4352(7) 0.097(3) Uani 1 1 d . . . . .
H8 H 0.869166 0.772028 0.394206 0.116 Uiso 1 1 calc R U . . .
C9 C 0.7903(9) 0.8538(7) 0.4989(8) 0.092(3) Uani 1 1 d . . . . .
C10 C 0.5508(8) 0.6402(8) 0.5507(5) 0.0656(17) Uani 1 1 d . . . . .
H10A H 0.531376 0.712185 0.580333 0.079 Uiso 1 1 calc R U . . .
H10B H 0.477784 0.653736 0.503818 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5140(8) 0.5146(7) 0.6272(5) 0.0594(15) Uani 1 1 d . . . . .
H11A H 0.529765 0.441546 0.598501 0.071 Uiso 1 1 calc R U . . .
H11B H 0.401772 0.514495 0.659936 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5545(9) 0.5788(6) 0.7999(4) 0.0580(15) Uani 1 1 d . . . . .
C13 C 0.4026(13) 0.6225(12) 0.8087(7) 0.109(4) Uani 1 1 d . . . . .
H13 H 0.335252 0.608545 0.768670 0.130 Uiso 1 1 calc R U . . .
C14 C 0.345(2) 0.6877(15) 0.8763(8) 0.161(7) Uani 1 1 d . . . . .
H14 H 0.237689 0.717201 0.882612 0.193 Uiso 1 1 calc R U . . .
C15 C 0.439(3) 0.7101(10) 0.9333(8) 0.143(7) Uani 1 1 d . . . . .
H15 H 0.397638 0.754980 0.979284 0.171 Uiso 1 1 calc R U . . .
C16 C 0.586(2) 0.6697(14) 0.9248(9) 0.150(7) Uani 1 1 d . . . . .
H16 H 0.652793 0.687136 0.963983 0.179 Uiso 1 1 calc R U . . .
C17 C 0.6491(14) 0.6005(10) 0.8582(7) 0.099(3) Uani 1 1 d . . . . .
H17 H 0.755820 0.569288 0.854040 0.119 Uiso 1 1 calc R U . . .
C24 C 0.646(2) 0.3176(12) 0.7848(9) 0.062(3) Uani 0.622(10) 1 d . . P A 1
C25 C 0.7863(18) 0.2603(12) 0.8122(10) 0.086(5) Uani 0.622(10) 1 d . . P A 1
H25 H 0.879120 0.312279 0.794060 0.103 Uiso 0.622(10) 1 calc R U P A 1
C26 C 0.794(2) 0.1265(13) 0.8664(11) 0.102(6) Uani 0.622(10) 1 d . . P A 1
H26 H 0.887993 0.087838 0.889329 0.122 Uiso 0.622(10) 1 calc R U P A 1
C27 C 0.657(3) 0.0541(16) 0.8846(14) 0.099(4) Uani 0.622(10) 1 d . U P A 1
H27 H 0.660384 -0.038392 0.914490 0.119 Uiso 0.622(10) 1 calc R U P A 1
C28 C 0.533(3) 0.105(2) 0.8636(16) 0.095(4) Uani 0.622(10) 1 d . U P A 1
H28 H 0.441433 0.050845 0.883062 0.114 Uiso 0.622(10) 1 calc R U P A 1
C29 C 0.513(2) 0.2431(16) 0.8106(14) 0.110(7) Uani 0.622(10) 1 d . . P A 1
H29 H 0.413788 0.279069 0.795024 0.132 Uiso 0.622(10) 1 calc R U P A 1
C18 C 0.556(3) 0.327(3) 0.7934(17) 0.065(6) Uani 0.378(10) 1 d . . P A 2
C19 C 0.404(3) 0.309(2) 0.8431(14) 0.070(5) Uani 0.378(10) 1 d . . P A 2
H19 H 0.330987 0.378400 0.847545 0.083 Uiso 0.378(10) 1 calc R U P A 2
C20 C 0.369(3) 0.177(3) 0.8865(16) 0.093(5) Uani 0.378(10) 1 d . U P A 2
H20 H 0.262942 0.162941 0.920293 0.112 Uiso 0.378(10) 1 calc R U P A 2
C21 C 0.442(4) 0.079(3) 0.8911(19) 0.097(5) Uani 0.378(10) 1 d . U P A 2
H21 H 0.400386 -0.003746 0.932486 0.116 Uiso 0.378(10) 1 calc R U P A 2
C22 C 0.593(8) 0.091(3) 0.8317(19) 0.15(2) Uani 0.378(10) 1 d . . P A 2
H22 H 0.650253 0.017494 0.817994 0.179 Uiso 0.378(10) 1 calc R U P A 2
C23 C 0.655(4) 0.222(2) 0.7933(16) 0.084(5) Uani 0.378(10) 1 d . U P A 2
H23 H 0.765006 0.235552 0.767900 0.101 Uiso 0.378(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.5149(18) 2_766 ?
Fe1 Cl1 2.5093(18) . ?
Fe1 Cl2 2.302(3) . ?
Fe1 P1 2.5268(18) . ?
Fe1 N1 2.224(6) . ?
Fe1 N2 2.255(7) . ?
P1 C11 1.850(7) . ?
P1 C12 1.803(7) . ?
P1 C24 1.825(13) . ?
P1 C18 1.90(3) . ?
N1 C1 1.327(11) . ?
N1 C9 1.392(13) . ?
N2 H2 1.0000 . ?
N2 C8 1.460(9) . ?
N2 C10 1.485(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.558(16) . ?
C2 H2A 0.9500 . ?
C2 C3 1.44(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.236(18) . ?
C4 C5 1.509(19) . ?
C4 C9 1.393(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.53(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.463(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.537(17) . ?
C8 H8 1.0000 . ?
C8 C9 1.456(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.466(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.350(12) . ?
C12 C17 1.367(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.35(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.31(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.414(16) . ?
C17 H17 0.9500 . ?
C24 C25 1.38(2) . ?
C24 C29 1.36(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.39(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.21(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.45(3) . ?
C29 H29 0.9500 . ?
C18 C19 1.36(3) . ?
C18 C23 1.37(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.38(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.17(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.41(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.44(4) . ?
C23 H23 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 Cl1 84.79(6) . 2_766 ?
Cl1 Fe1 P1 85.14(6) 2_766 . ?
Cl1 Fe1 P1 166.83(8) . . ?
Cl2 Fe1 Cl1 105.26(16) . 2_766 ?
Cl2 Fe1 Cl1 92.43(12) . . ?
Cl2 Fe1 P1 98.41(11) . . ?
N1 Fe1 Cl1 90.48(15) . . ?
N1 Fe1 Cl1 154.9(2) . 2_766 ?
N1 Fe1 Cl2 99.6(3) . . ?
N1 Fe1 P1 95.05(14) . . ?
N1 Fe1 N2 72.0(3) . . ?
N2 Fe1 Cl1 83.30(17) . 2_766 ?
N2 Fe1 Cl1 90.06(15) . . ?
N2 Fe1 Cl2 171.3(2) . . ?
N2 Fe1 P1 80.34(14) . . ?
Fe1 Cl1 Fe1 95.21(6) . 2_766 ?
C11 P1 Fe1 97.2(2) . . ?
C11 P1 C18 92.1(7) . . ?
C12 P1 Fe1 122.1(2) . . ?
C12 P1 C11 106.2(3) . . ?
C12 P1 C24 107.2(5) . . ?
C12 P1 C18 94.7(7) . . ?
C24 P1 Fe1 115.3(5) . . ?
C24 P1 C11 107.0(6) . . ?
C18 P1 Fe1 137.1(8) . . ?
C1 N1 Fe1 123.8(8) . . ?
C1 N1 C9 122.7(9) . . ?
C9 N1 Fe1 113.5(5) . . ?
Fe1 N2 H2 107.3 . . ?
C8 N2 Fe1 107.4(6) . . ?
C8 N2 H2 107.3 . . ?
C8 N2 C10 113.6(6) . . ?
C10 N2 Fe1 113.6(4) . . ?
C10 N2 H2 107.3 . . ?
N1 C1 H1 122.5 . . ?
N1 C1 C2 114.9(12) . . ?
C2 C1 H1 122.5 . . ?
C1 C2 H2A 121.9 . . ?
C3 C2 C1 116.3(8) . . ?
C3 C2 H2A 121.9 . . ?
C2 C3 H3 118.2 . . ?
C4 C3 C2 123.7(13) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 120.6(12) . . ?
C3 C4 C9 120.7(16) . . ?
C9 C4 C5 118.7(12) . . ?
C4 C5 H5A 107.9 . . ?
C4 C5 H5B 107.9 . . ?
C4 C5 C6 117.7(10) . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
C5 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 C5 104.2(14) . . ?
C7 C6 H6A 110.9 . . ?
C7 C6 H6B 110.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 C8 110.9(13) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N2 C8 C7 116.9(9) . . ?
N2 C8 H8 106.9 . . ?
C7 C8 H8 106.9 . . ?
C9 C8 N2 107.0(7) . . ?
C9 C8 C7 111.9(10) . . ?
C9 C8 H8 106.9 . . ?
N1 C9 C4 121.6(11) . . ?
N1 C9 C8 117.0(6) . . ?
C4 C9 C8 121.4(11) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 N2 113.4(6) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
P1 C11 H11A 110.0 . . ?
P1 C11 H11B 110.0 . . ?
C10 C11 P1 108.6(5) . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 P1 125.3(6) . . ?
C13 C12 C17 118.9(8) . . ?
C17 C12 P1 115.7(7) . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(12) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(14) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(10) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(14) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 119.3(12) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C25 C24 P1 118.1(11) . . ?
C29 C24 P1 122.5(15) . . ?
C29 C24 C25 119.3(14) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(15) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 121.9 . . ?
C27 C26 C25 116.2(17) . . ?
C27 C26 H26 121.9 . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(19) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 117.7 . . ?
C27 C28 C29 125(2) . . ?
C29 C28 H28 117.7 . . ?
C24 C29 C28 115.9(19) . . ?
C24 C29 H29 122.1 . . ?
C28 C29 H29 122.1 . . ?
C19 C18 P1 125.5(19) . . ?
C19 C18 C23 120(3) . . ?
C23 C18 P1 114(2) . . ?
C18 C19 H19 124.0 . . ?
C18 C19 C20 112(2) . . ?
C20 C19 H19 124.0 . . ?
C19 C20 H20 112.8 . . ?
C21 C20 C19 134(3) . . ?
C21 C20 H20 112.8 . . ?
C20 C21 H21 121.9 . . ?
C20 C21 C22 116(3) . . ?
C22 C21 H21 121.9 . . ?
C21 C22 H22 122.6 . . ?
C21 C22 C23 115(3) . . ?
C23 C22 H22 122.6 . . ?
C18 C23 C22 120(4) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?

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 C11 C10 -42.0(5) . . . . ?
Fe1 P1 C12 C13 124.0(8) . . . . ?
Fe1 P1 C12 C17 -56.0(7) . . . . ?
Fe1 P1 C24 C25 36.8(12) . . . . ?
Fe1 P1 C24 C29 -144.0(14) . . . . ?
Fe1 P1 C18 C19 -168.9(13) . . . . ?
Fe1 P1 C18 C23 9(2) . . . . ?
Fe1 N1 C1 C2 179.6(5) . . . . ?
Fe1 N1 C9 C4 -177.5(6) . . . . ?
Fe1 N1 C9 C8 0.7(8) . . . . ?
Fe1 N2 C8 C7 -177.1(9) . . . . ?
Fe1 N2 C8 C9 -50.9(8) . . . . ?
Fe1 N2 C10 C11 -45.0(7) . . . . ?
P1 C12 C13 C14 179.8(9) . . . . ?
P1 C12 C17 C16 179.0(8) . . . . ?
P1 C24 C25 C26 179.1(12) . . . . ?
P1 C24 C29 C28 178.9(14) . . . . ?
P1 C18 C19 C20 175.5(16) . . . . ?
P1 C18 C23 C22 -167(2) . . . . ?
N1 C1 C2 C3 -1.9(11) . . . . ?
N2 C8 C9 N1 33.9(10) . . . . ?
N2 C8 C9 C4 -147.9(8) . . . . ?
N2 C10 C11 P1 60.2(7) . . . . ?
C1 N1 C9 C4 3.2(11) . . . . ?
C1 N1 C9 C8 -178.5(7) . . . . ?
C1 C2 C3 C4 3.5(14) . . . . ?
C2 C3 C4 C5 -178.5(9) . . . . ?
C2 C3 C4 C9 -1.7(15) . . . . ?
C3 C4 C5 C6 166.5(13) . . . . ?
C3 C4 C9 N1 -1.8(13) . . . . ?
C3 C4 C9 C8 -179.9(9) . . . . ?
C4 C5 C6 C7 44(2) . . . . ?
C5 C4 C9 N1 175.2(8) . . . . ?
C5 C4 C9 C8 -3.0(13) . . . . ?
C5 C6 C7 C8 -67(2) . . . . ?
C6 C7 C8 N2 -179.4(14) . . . . ?
C6 C7 C8 C9 56.8(17) . . . . ?
C7 C8 C9 N1 163.1(8) . . . . ?
C7 C8 C9 C4 -18.7(12) . . . . ?
C8 N2 C10 C11 -168.1(7) . . . . ?
C9 N1 C1 C2 -1.2(10) . . . . ?
C9 C4 C5 C6 -10.5(16) . . . . ?
C10 N2 C8 C7 -50.6(12) . . . . ?
C10 N2 C8 C9 75.6(9) . . . . ?
C11 P1 C12 C13 14.4(8) . . . . ?
C11 P1 C12 C17 -165.7(6) . . . . ?
C11 P1 C24 C25 143.6(11) . . . . ?
C11 P1 C24 C29 -37.2(15) . . . . ?
C11 P1 C18 C19 -66.1(18) . . . . ?
C11 P1 C18 C23 111.7(17) . . . . ?
C12 P1 C11 C10 84.4(5) . . . . ?
C12 P1 C24 C25 -102.8(11) . . . . ?
C12 P1 C24 C29 76.4(15) . . . . ?
C12 P1 C18 C19 40.4(18) . . . . ?
C12 P1 C18 C23 -141.9(16) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C12 C17 C16 -1.1(14) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C12 1.9(18) . . . . ?
C17 C12 C13 C14 -0.2(16) . . . . ?
C24 P1 C11 C10 -161.3(6) . . . . ?
C24 P1 C12 C13 -99.7(10) . . . . ?
C24 P1 C12 C17 80.2(8) . . . . ?
C24 C25 C26 C27 4(2) . . . . ?
C25 C24 C29 C28 -2(3) . . . . ?
C25 C26 C27 C28 -7(3) . . . . ?
C26 C27 C28 C29 5(4) . . . . ?
C27 C28 C29 C24 -1(3) . . . . ?
C29 C24 C25 C26 0(2) . . . . ?
C18 P1 C11 C10 180.0(9) . . . . ?
C18 P1 C12 C13 -79.2(10) . . . . ?
C18 P1 C12 C17 100.8(9) . . . . ?
C18 C19 C20 C21 1(4) . . . . ?
C19 C18 C23 C22 11(3) . . . . ?
C19 C20 C21 C22 -9(5) . . . . ?
C20 C21 C22 C23 15(5) . . . . ?
C21 C22 C23 C18 -17(5) . . . . ?
C23 C18 C19 C20 -2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.236
_oxdiff_exptl_absorpt_empirical_full_min 0.713
####################################################################### 
# 
# 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_Fe6
_database_code_depnum_ccdc_archive 'CCDC 2288935'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H47 Cl2 Fe N2 P'
_chemical_formula_sum            'C38 H46 Cl2 Fe N2 P'
_chemical_formula_weight         688.49
_chemical_absolute_configuration na
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Fe Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.48430(10)
_cell_length_b                   12.94410(10)
_cell_length_c                   14.17160(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.9370(10)
_cell_angle_gamma                90
_cell_volume                     1819.13(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22745
_cell_measurement_temperature    170.00(11)
_cell_measurement_theta_max      76.7940
_cell_measurement_theta_min      3.2740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28114
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.041
_diffrn_reflns_theta_min         3.297
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 118.00   0.50    0.05    --   47.70  38.00   0.00  164
  2  ω     50.00  76.00   0.50    0.05    --   47.70  57.00 -60.00   52
  3  ω     33.00 112.00   0.50    0.05    --   47.70  57.00 -90.00  158
  4  ω     52.00  90.00   0.50    0.05    --   47.70  51.00-179.00   76
  5  ω     35.00  60.00   0.50    0.05    --  107.36 -57.00-180.00   50
  6  ω     35.00  64.00   0.50    0.05    --  107.36 -57.00 -90.00   58
  7  ω     -6.00  19.00   0.50    0.05    --   47.70 -51.00  34.00   50
  8  ω     37.00  68.00   0.50    0.05    --  107.36 -57.00 150.00   62
  9  ω     36.00  67.00   0.50    0.05    --  107.36 -57.00  30.00   62
 10  ω     36.00  61.00   0.50    0.05    --  107.36 -51.00  34.00   50
 11  ω    103.00 178.00   0.50    0.05    --  107.36  38.00 -30.00  150
 12  ω    150.00 176.00   0.50    0.05    --  107.36  77.00 -90.00   52
 13  ω     94.00 140.00   0.50    0.05    --  107.36  57.00 -60.00   92
 14  ω     94.00 133.00   0.50    0.05    --  107.36  51.00-179.00   78
 15  ω    152.00 178.00   0.50    0.05    --  107.36  51.00-179.00   52
 16  ω     86.00 131.00   0.50    0.05    --  107.36  77.00-120.00   90
 17  ω     85.00 111.00   0.50    0.05    --  107.36  77.00 -90.00   52
 18  ω    -20.00  28.00   0.50    0.05    --  -47.70  19.00 -30.00   96
 19  ω    -50.00  24.00   0.50    0.05    --  -47.70  51.00-179.00  148
 20  ω    -99.00 -74.00   0.50    0.05    -- -104.50  77.00-120.00   50
 21  ω    -99.00 -42.00   0.50    0.05    -- -104.50  77.00 -60.00  114
 22  ω    -62.00 -37.00   0.50    0.05    -- -104.50  57.00  60.00   50
 23  ω    -62.00 -32.00   0.50    0.05    -- -104.50  57.00   0.00   60
 24  ω    -59.00 -32.00   0.50    0.05    -- -104.50  57.00  30.00   54
 25  ω    -59.00 -33.00   0.50    0.05    -- -104.50  57.00 -60.00   52
 26  ω    -62.00 -36.00   0.50    0.05    -- -104.50  57.00 -90.00   52
 27  ω    -67.00 -41.00   0.50    0.05    -- -104.50  77.00-120.00   52
 28  ω     35.00 111.00   0.50    0.05    --  107.36-125.00-150.00  152
 29  ω   -109.00 -83.00   0.50    0.05    -- -104.50 -79.00 -29.92   52
 30  ω   -109.00 -83.00   0.50    0.05    -- -104.50 -77.00 -41.03   52
 31  ω   -172.00-119.00   0.50    0.05    -- -104.50 -77.00 -41.03  106
 32  ω   -171.00-145.00   0.50    0.05    -- -104.50 -77.00 -30.00   52
 33  ω   -160.00-134.00   0.50    0.05    -- -104.50 -77.00 -60.00   52
 34  ω   -113.00 -87.00   0.50    0.05    -- -104.50 -64.00 -69.65   52
 35  ω   -111.00 -85.00   0.50    0.05    -- -104.50 -77.00 -60.00   52
 36  ω   -173.00 -92.00   0.50    0.05    -- -104.50 -63.00-101.11  162
 37  ω   -173.00-118.00   0.50    0.05    -- -104.50 -69.00 -14.16  110
 38  ω   -113.00 -87.00   0.50    0.05    -- -104.50 -63.00 -94.36   52
 39  ω   -107.00 -82.00   0.50    0.05    -- -104.50 -77.00 -30.00   50
 40  ω   -115.00 -89.00   0.50    0.05    -- -104.50 -57.00 -60.00   52
 41  ω   -111.00 -85.00   0.50    0.05    -- -104.50 -69.00 -14.16   52
 42  ω   -115.00 -89.00   0.50    0.05    -- -104.50 -57.00 -90.00   52
 43  ω   -122.00 -90.00   0.50    0.05    -- -104.50 -57.00   0.00   64
 44  ω   -136.00-106.00   0.50    0.05    -- -104.50 -51.00  34.00   60
 45  ω   -172.00-136.00   0.50    0.05    -- -104.50 -57.00   0.00   72
 46  ω   -116.00 -90.00   0.50    0.05    -- -104.50 -48.00 -78.94   52
 47  ω   -117.00 -91.00   0.50    0.05    -- -104.50 -49.00 -85.25   52
 48  ω   -146.00 -93.00   0.50    0.05    -- -104.50 -41.00-102.53  106
 49  ω   -109.00 -71.00   0.50    0.05    --  -47.70 -51.00  34.00   76
 50  ω   -169.00 -87.00   0.50    0.05    -- -104.50 -64.00 135.27  164
 51  ω   -167.00 -90.00   0.50    0.05    -- -104.50 -58.00 114.28  154
 52  ω   -173.00 -91.00   0.50    0.05    -- -104.50 -38.00  60.00  164
 53  ω   -117.00 -91.00   0.50    0.05    -- -104.50 -38.00 -60.00   52
 54  ω   -120.00 -92.00   0.50    0.05    -- -104.50 -19.00-180.00   56
 55  ω   -118.00 -74.00   0.50    0.05    --  -47.70-125.00-180.00   88
 56  ω   -120.00 -91.00   0.50    0.05    --  -47.70-125.00 -90.00   58
 57  ω   -117.00 -79.00   0.50    0.05    --  -47.70-125.00 -60.00   76
 58  ω   -120.00 -75.00   0.50    0.05    --  -47.70-125.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1360583000
_diffrn_orient_matrix_UB_12      0.0216000000
_diffrn_orient_matrix_UB_13      0.0812860000
_diffrn_orient_matrix_UB_21      0.0714313000
_diffrn_orient_matrix_UB_22      -0.0708544000
_diffrn_orient_matrix_UB_23      -0.0544962000
_diffrn_orient_matrix_UB_31      0.0227990000
_diffrn_orient_matrix_UB_32      0.0930828000
_diffrn_orient_matrix_UB_33      -0.0603370000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                7259
_reflns_number_total             7360
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.308(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²+4.0032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8), C30(H30), C33(H33), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63027(8) 0.45819(7) 0.58959(6) 0.0204(2) Uani 1 1 d . . . . .
Cl1 Cl 0.83499(14) 0.52833(14) 0.63570(13) 0.0359(4) Uani 1 1 d . . . . .
Cl2 Cl 0.61273(18) 0.28801(12) 0.54889(14) 0.0376(4) Uani 1 1 d . . . . .
P1 P 0.64850(15) 0.55332(12) 0.24237(11) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.4705(5) 0.4853(4) 0.6459(4) 0.0201(9) Uani 1 1 d . . . . .
N2 N 0.4778(5) 0.5293(4) 0.4649(3) 0.0201(9) Uani 1 1 d . . . . .
H2 H 0.473282 0.604700 0.478928 0.024 Uiso 1 1 calc R U . . .
C1 C 0.4794(6) 0.4914(5) 0.7429(4) 0.0231(12) Uani 1 1 d . . . . .
C2 C 0.3636(7) 0.4930(6) 0.7699(5) 0.0302(14) Uani 1 1 d . . . . .
H2A H 0.370065 0.496057 0.838267 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2384(6) 0.4902(5) 0.6966(5) 0.0305(14) Uani 1 1 d . . . . .
H3 H 0.158892 0.490245 0.714902 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2283(6) 0.4872(5) 0.5962(5) 0.0236(12) Uani 1 1 d . . . . .
C5 C 0.0935(6) 0.4908(6) 0.5148(5) 0.0320(14) Uani 1 1 d . . . . .
H5A H 0.054606 0.560792 0.512912 0.038 Uiso 1 1 calc R U . . .
H5B H 0.031722 0.441192 0.530844 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1023(6) 0.4653(6) 0.4122(5) 0.0319(13) Uani 1 1 d . . . . .
H6A H 0.112576 0.389710 0.406592 0.038 Uiso 1 1 calc R U . . .
H6B H 0.017684 0.486510 0.360218 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2209(6) 0.5202(6) 0.3950(5) 0.0286(13) Uani 1 1 d . . . . .
H7A H 0.214146 0.595451 0.404772 0.034 Uiso 1 1 calc R U . . .
H7B H 0.219622 0.508311 0.325668 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3518(5) 0.4790(4) 0.4680(4) 0.0203(11) Uani 1 1 d . . . . .
H8 H 0.357943 0.404305 0.451899 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3486(5) 0.4842(4) 0.5743(4) 0.0191(11) Uani 1 1 d . . . . .
C10 C 0.4975(6) 0.5169(6) 0.3667(4) 0.0268(12) Uani 1 1 d . . . . .
H10A H 0.415591 0.540448 0.313399 0.032 Uiso 1 1 calc R U . . .
H10B H 0.511350 0.442889 0.355206 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6190(6) 0.5790(5) 0.3620(5) 0.0267(12) Uani 1 1 d . . . . .
H11A H 0.699786 0.559394 0.418318 0.032 Uiso 1 1 calc R U . . .
H11B H 0.602189 0.653663 0.367797 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7431(6) 0.4310(5) 0.2668(5) 0.0251(12) Uani 1 1 d . . . . .
C13 C 0.7655(7) 0.3714(6) 0.3519(6) 0.0335(14) Uani 1 1 d . . . . .
H13 H 0.733588 0.394922 0.403742 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8339(8) 0.2777(6) 0.3628(6) 0.0401(16) Uani 1 1 d . . . . .
H14 H 0.846420 0.236819 0.420838 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8839(8) 0.2441(6) 0.2886(7) 0.0426(17) Uani 1 1 d . . . . .
H15 H 0.932881 0.181227 0.296486 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8621(8) 0.3024(6) 0.2036(6) 0.0422(17) Uani 1 1 d . . . . .
H16 H 0.896575 0.279618 0.152895 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7904(7) 0.3940(6) 0.1916(5) 0.0336(15) Uani 1 1 d . . . . .
H17 H 0.773060 0.432138 0.131517 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7850(6) 0.6448(5) 0.2478(5) 0.0261(12) Uani 1 1 d . . . . .
C19 C 0.8703(7) 0.6884(6) 0.3345(5) 0.0320(14) Uani 1 1 d . . . . .
H19 H 0.859183 0.672146 0.396758 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9727(8) 0.7562(6) 0.3312(6) 0.0393(16) Uani 1 1 d . . . . .
H20 H 1.030997 0.785456 0.391186 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9893(8) 0.7806(6) 0.2417(6) 0.0406(17) Uani 1 1 d . . . . .
H21 H 1.058285 0.827222 0.239437 0.049 Uiso 1 1 calc R U . . .
C22 C 0.9052(9) 0.7370(6) 0.1548(6) 0.0425(18) Uani 1 1 d . . . . .
H22 H 0.917523 0.752702 0.092879 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8028(8) 0.6704(6) 0.1574(5) 0.0353(15) Uani 1 1 d . . . . .
H23 H 0.744271 0.642098 0.097064 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6191(6) 0.5000(5) 0.8150(4) 0.0237(12) Uani 1 1 d . . . . .
C25 C 0.6874(6) 0.4113(5) 0.8631(4) 0.0243(12) Uani 1 1 d . . . . .
C26 C 0.8213(6) 0.4224(5) 0.9250(5) 0.0267(13) Uani 1 1 d . . . . .
H26 H 0.869218 0.363141 0.957560 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8862(6) 0.5177(5) 0.9403(4) 0.0268(12) Uani 1 1 d . . . . .
C28 C 0.8146(7) 0.6036(5) 0.8936(5) 0.0294(13) Uani 1 1 d . . . . .
H28 H 0.857426 0.669181 0.905127 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6818(7) 0.5970(5) 0.8303(5) 0.0280(13) Uani 1 1 d . . . . .
C30 C 0.6092(8) 0.6948(6) 0.7816(5) 0.0367(15) Uani 1 1 d . . . . .
H30 H 0.522538 0.673991 0.730127 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5754(11) 0.7621(8) 0.8582(7) 0.057(2) Uani 1 1 d . . . . .
H31A H 0.516640 0.723756 0.887276 0.086 Uiso 1 1 calc R U . . .
H31B H 0.529100 0.824783 0.825760 0.086 Uiso 1 1 calc R U . . .
H31C H 0.658770 0.781205 0.911062 0.086 Uiso 1 1 calc R U . . .
C32 C 0.6912(11) 0.7563(7) 0.7295(7) 0.055(2) Uani 1 1 d . . . . .
H32A H 0.775827 0.779165 0.778839 0.082 Uiso 1 1 calc R U . . .
H32B H 0.639342 0.816726 0.696539 0.082 Uiso 1 1 calc R U . . .
H32C H 0.711237 0.712558 0.679618 0.082 Uiso 1 1 calc R U . . .
C33 C 1.0341(6) 0.5321(6) 1.0015(5) 0.0320(14) Uani 1 1 d . . . . .
H33 H 1.043637 0.603601 1.029589 0.038 Uiso 1 1 calc R U . . .
C34 C 1.0855(8) 0.4590(10) 1.0886(6) 0.055(2) Uani 1 1 d . . . . .
H34A H 1.077069 0.387672 1.064150 0.082 Uiso 1 1 calc R U . . .
H34B H 1.032421 0.467664 1.133666 0.082 Uiso 1 1 calc R U . . .
H34C H 1.180473 0.474169 1.124676 0.082 Uiso 1 1 calc R U . . .
C35 C 1.1229(8) 0.5260(7) 0.9351(6) 0.0445(18) Uani 1 1 d . . . . .
H35A H 1.216707 0.540349 0.974939 0.067 Uiso 1 1 calc R U . . .
H35B H 1.092387 0.577016 0.881355 0.067 Uiso 1 1 calc R U . . .
H35C H 1.116676 0.456580 0.906221 0.067 Uiso 1 1 calc R U . . .
C36 C 0.6170(6) 0.3067(5) 0.8504(5) 0.0289(13) Uani 1 1 d . . . . .
H36 H 0.535883 0.310889 0.789193 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7034(8) 0.2184(6) 0.8353(7) 0.0433(18) Uani 1 1 d . . . . .
H37A H 0.728235 0.231318 0.775332 0.065 Uiso 1 1 calc R U . . .
H37B H 0.652565 0.153694 0.827317 0.065 Uiso 1 1 calc R U . . .
H37C H 0.785265 0.213262 0.893368 0.065 Uiso 1 1 calc R U . . .
C38 C 0.5674(10) 0.2850(8) 0.9378(7) 0.054(2) Uani 1 1 d . . . . .
H38A H 0.644798 0.278750 0.999036 0.081 Uiso 1 1 calc R U . . .
H38B H 0.515947 0.220358 0.925937 0.081 Uiso 1 1 calc R U . . .
H38C H 0.509474 0.341822 0.944957 0.081 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 2.2244(16) . ?
Fe1 Cl2 2.2693(18) . ?
Fe1 N1 2.105(5) . ?
Fe1 N2 2.166(5) . ?
P1 C11 1.850(6) . ?
P1 C12 1.841(6) . ?
P1 C18 1.840(7) . ?
N1 C1 1.350(7) . ?
N1 C9 1.350(7) . ?
N2 H2 1.0000 . ?
N2 C8 1.486(7) . ?
N2 C10 1.480(7) . ?
C1 C2 1.387(8) . ?
C1 C24 1.493(8) . ?
C2 H2A 0.9500 . ?
C2 C3 1.385(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(9) . ?
C4 C5 1.507(8) . ?
C4 C9 1.393(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.519(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(8) . ?
C8 H8 1.0000 . ?
C8 C9 1.519(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.386(10) . ?
C12 C17 1.398(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(10) . ?
C18 C23 1.392(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(9) . ?
C24 C29 1.401(9) . ?
C25 C26 1.401(9) . ?
C25 C36 1.524(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(9) . ?
C27 C28 1.384(10) . ?
C27 C33 1.523(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(9) . ?
C29 C30 1.522(10) . ?
C30 H30 1.0000 . ?
C30 C31 1.521(11) . ?
C30 C32 1.527(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.510(11) . ?
C33 C35 1.526(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.516(10) . ?
C36 C38 1.518(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 Cl2 117.50(7) . . ?
N1 Fe1 Cl1 129.14(14) . . ?
N1 Fe1 Cl2 104.43(14) . . ?
N1 Fe1 N2 76.74(18) . . ?
N2 Fe1 Cl1 116.91(14) . . ?
N2 Fe1 Cl2 103.16(15) . . ?
C12 P1 C11 102.8(3) . . ?
C18 P1 C11 101.9(3) . . ?
C18 P1 C12 100.5(3) . . ?
C1 N1 Fe1 126.5(4) . . ?
C9 N1 Fe1 113.0(4) . . ?
C9 N1 C1 120.1(5) . . ?
Fe1 N2 H2 108.8 . . ?
C8 N2 Fe1 102.6(3) . . ?
C8 N2 H2 108.8 . . ?
C10 N2 Fe1 115.4(4) . . ?
C10 N2 H2 108.8 . . ?
C10 N2 C8 112.1(4) . . ?
N1 C1 C2 120.3(5) . . ?
N1 C1 C24 115.5(5) . . ?
C2 C1 C24 124.2(5) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 C9 117.0(5) . . ?
C9 C4 C5 121.5(5) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 113.1(5) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.0(5) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C6 C7 C8 109.4(5) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
N2 C8 C7 116.1(5) . . ?
N2 C8 H8 107.1 . . ?
N2 C8 C9 108.4(4) . . ?
C7 C8 H8 107.1 . . ?
C9 C8 C7 110.7(5) . . ?
C9 C8 H8 107.1 . . ?
N1 C9 C4 122.6(5) . . ?
N1 C9 C8 115.1(5) . . ?
C4 C9 C8 122.3(5) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 C11 110.9(5) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
P1 C11 H11A 109.8 . . ?
P1 C11 H11B 109.8 . . ?
C10 C11 P1 109.6(4) . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 P1 124.8(5) . . ?
C13 C12 C17 118.1(6) . . ?
C17 C12 P1 117.0(5) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(7) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(7) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.8(7) . . ?
C16 C17 H17 119.6 . . ?
C19 C18 P1 124.7(5) . . ?
C19 C18 C23 118.6(6) . . ?
C23 C18 P1 116.7(5) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(7) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(7) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(7) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C1 120.1(6) . . ?
C29 C24 C1 118.7(6) . . ?
C29 C24 C25 121.2(5) . . ?
C24 C25 C36 121.1(5) . . ?
C26 C25 C24 118.0(6) . . ?
C26 C25 C36 120.9(6) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.9(6) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C33 123.6(6) . . ?
C28 C27 C26 118.4(6) . . ?
C28 C27 C33 117.9(6) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.2(6) . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C30 122.3(6) . . ?
C28 C29 C24 118.3(6) . . ?
C28 C29 C30 119.3(6) . . ?
C29 C30 H30 108.0 . . ?
C29 C30 C32 112.0(7) . . ?
C31 C30 C29 110.5(6) . . ?
C31 C30 H30 108.0 . . ?
C31 C30 C32 110.2(7) . . ?
C32 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 106.9 . . ?
C27 C33 C35 110.8(6) . . ?
C34 C33 C27 114.6(6) . . ?
C34 C33 H33 106.9 . . ?
C34 C33 C35 110.2(7) . . ?
C35 C33 H33 106.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C36 H36 107.3 . . ?
C37 C36 C25 113.4(6) . . ?
C37 C36 H36 107.3 . . ?
C37 C36 C38 110.8(7) . . ?
C38 C36 C25 110.4(6) . . ?
C38 C36 H36 107.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -169.6(5) . . . . ?
Fe1 N1 C1 C24 12.6(8) . . . . ?
Fe1 N1 C9 C4 171.6(4) . . . . ?
Fe1 N1 C9 C8 -8.1(6) . . . . ?
Fe1 N2 C8 C7 174.1(4) . . . . ?
Fe1 N2 C8 C9 48.8(5) . . . . ?
Fe1 N2 C10 C11 -69.2(6) . . . . ?
P1 C12 C13 C14 177.6(6) . . . . ?
P1 C12 C17 C16 -179.8(6) . . . . ?
P1 C18 C19 C20 179.1(6) . . . . ?
P1 C18 C23 C22 -178.6(6) . . . . ?
N1 C1 C2 C3 -1.1(10) . . . . ?
N1 C1 C24 C25 -96.3(7) . . . . ?
N1 C1 C24 C29 81.1(7) . . . . ?
N2 C8 C9 N1 -29.1(6) . . . . ?
N2 C8 C9 C4 151.2(5) . . . . ?
N2 C10 C11 P1 175.5(4) . . . . ?
C1 N1 C9 C4 -1.3(8) . . . . ?
C1 N1 C9 C8 179.0(5) . . . . ?
C1 C2 C3 C4 -0.9(11) . . . . ?
C1 C24 C25 C26 175.9(5) . . . . ?
C1 C24 C25 C36 -5.7(8) . . . . ?
C1 C24 C29 C28 -176.6(6) . . . . ?
C1 C24 C29 C30 4.4(9) . . . . ?
C2 C1 C24 C25 86.1(8) . . . . ?
C2 C1 C24 C29 -96.6(8) . . . . ?
C2 C3 C4 C5 -176.1(7) . . . . ?
C2 C3 C4 C9 1.8(10) . . . . ?
C3 C4 C5 C6 -168.5(6) . . . . ?
C3 C4 C9 N1 -0.7(9) . . . . ?
C3 C4 C9 C8 178.9(5) . . . . ?
C4 C5 C6 C7 -44.2(8) . . . . ?
C5 C4 C9 N1 177.2(6) . . . . ?
C5 C4 C9 C8 -3.2(9) . . . . ?
C5 C6 C7 C8 65.1(7) . . . . ?
C6 C7 C8 N2 -176.6(5) . . . . ?
C6 C7 C8 C9 -52.4(7) . . . . ?
C7 C8 C9 N1 -157.5(5) . . . . ?
C7 C8 C9 C4 22.8(8) . . . . ?
C8 N2 C10 C11 173.8(5) . . . . ?
C9 N1 C1 C2 2.2(9) . . . . ?
C9 N1 C1 C24 -175.5(5) . . . . ?
C9 C4 C5 C6 13.7(9) . . . . ?
C10 N2 C8 C7 -61.5(7) . . . . ?
C10 N2 C8 C9 173.2(5) . . . . ?
C11 P1 C12 C13 7.6(6) . . . . ?
C11 P1 C12 C17 -175.3(5) . . . . ?
C11 P1 C18 C19 20.8(7) . . . . ?
C11 P1 C18 C23 -159.6(5) . . . . ?
C12 P1 C11 C10 -81.9(5) . . . . ?
C12 P1 C18 C19 -84.8(6) . . . . ?
C12 P1 C18 C23 94.7(6) . . . . ?
C12 C13 C14 C15 1.7(12) . . . . ?
C13 C12 C17 C16 -2.5(10) . . . . ?
C13 C14 C15 C16 -1.8(12) . . . . ?
C14 C15 C16 C17 -0.2(12) . . . . ?
C15 C16 C17 C12 2.4(11) . . . . ?
C17 C12 C13 C14 0.4(10) . . . . ?
C18 P1 C11 C10 174.4(4) . . . . ?
C18 P1 C12 C13 112.5(6) . . . . ?
C18 P1 C12 C17 -70.4(5) . . . . ?
C18 C19 C20 C21 0.3(11) . . . . ?
C19 C18 C23 C22 1.0(11) . . . . ?
C19 C20 C21 C22 -0.7(12) . . . . ?
C20 C21 C22 C23 1.2(12) . . . . ?
C21 C22 C23 C18 -1.4(12) . . . . ?
C23 C18 C19 C20 -0.5(10) . . . . ?
C24 C1 C2 C3 176.4(6) . . . . ?
C24 C25 C26 C27 0.6(9) . . . . ?
C24 C25 C36 C37 137.1(6) . . . . ?
C24 C25 C36 C38 -97.9(8) . . . . ?
C24 C29 C30 C31 106.9(8) . . . . ?
C24 C29 C30 C32 -129.8(8) . . . . ?
C25 C24 C29 C28 0.7(9) . . . . ?
C25 C24 C29 C30 -178.3(6) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C25 C26 C27 C33 -175.8(6) . . . . ?
C26 C25 C36 C37 -44.5(8) . . . . ?
C26 C25 C36 C38 80.5(8) . . . . ?
C26 C27 C28 C29 -1.7(10) . . . . ?
C26 C27 C33 C34 -33.5(10) . . . . ?
C26 C27 C33 C35 92.0(8) . . . . ?
C27 C28 C29 C24 0.9(9) . . . . ?
C27 C28 C29 C30 179.9(6) . . . . ?
C28 C27 C33 C34 149.8(7) . . . . ?
C28 C27 C33 C35 -84.8(8) . . . . ?
C28 C29 C30 C31 -72.1(9) . . . . ?
C28 C29 C30 C32 51.2(9) . . . . ?
C29 C24 C25 C26 -1.4(9) . . . . ?
C29 C24 C25 C36 177.0(6) . . . . ?
C33 C27 C28 C29 175.3(6) . . . . ?
C36 C25 C26 C27 -177.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.883
_oxdiff_exptl_absorpt_empirical_full_min 0.614
#==END
####################################################################### 
# 
# 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_Fe5
_database_code_depnum_ccdc_archive 'CCDC 2288934'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H35 Cl2 Fe N2 P'
_chemical_formula_sum            'C32 H35 Cl2 Fe N2 P'
_chemical_formula_weight         605.34
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   10.8311(2)
_cell_length_b                   11.3008(2)
_cell_length_c                   24.9795(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.011(2)
_cell_angle_gamma                90
_cell_volume                     3057.02(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17277
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      76.0430
_cell_measurement_theta_min      3.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.229
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22759
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.381
_diffrn_reflns_theta_min         3.539
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  HyPix
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5099
_reflns_number_total             6284
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.696
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.064
_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)+(0.1054P)²+6.0891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b), C19(H19a,H19b), C20(H20a,H20b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2a), C6(H6), C11(H11), C12(H12), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c)
;
_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 0.37424(6) 0.20499(6) 0.72089(3) 0.0390(2) Uani 1 1 d . . . . .
Cl1 Cl 0.52952(14) 0.32001(13) 0.69717(6) 0.0706(4) Uani 1 1 d . . . . .
Cl2 Cl 0.40407(11) 0.01213(10) 0.74206(5) 0.0499(3) Uani 1 1 d . . . . .
P1 P 0.52374(12) 0.30931(12) 0.91081(5) 0.0494(3) Uani 1 1 d . . . . .
N1 N 0.1933(3) 0.2096(3) 0.68860(14) 0.0383(7) Uani 1 1 d . . . . .
N2 N 0.2693(3) 0.2632(3) 0.78816(13) 0.0354(7) Uani 1 1 d . . . . .
H2 H 0.247843 0.348493 0.782860 0.042 Uiso 1 1 calc R U . . .
C1 C 0.4285(5) 0.2652(5) 0.51494(18) 0.0521(12) Uani 1 1 d . . . . .
C2 C 0.3802(6) 0.3610(5) 0.5422(2) 0.0658(16) Uani 1 1 d . . . . .
H2A H 0.406282 0.438644 0.533192 0.079 Uiso 1 1 calc R U . . .
C3 C 0.2946(6) 0.3464(4) 0.58241(18) 0.0554(13) Uani 1 1 d . . . . .
C4 C 0.2592(4) 0.2321(4) 0.59625(16) 0.0423(9) Uani 1 1 d . . . . .
C5 C 0.3106(4) 0.1348(4) 0.57079(17) 0.0431(9) Uani 1 1 d . . . . .
C6 C 0.3929(5) 0.1535(4) 0.53007(17) 0.0480(10) Uani 1 1 d . . . . .
H6 H 0.425944 0.087115 0.511930 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5147(8) 0.2858(6) 0.4695(3) 0.082(2) Uani 1 1 d . . . . .
H7A H 0.598775 0.297340 0.483652 0.123 Uiso 1 1 calc R U . . .
H7B H 0.488583 0.356350 0.449498 0.123 Uiso 1 1 calc R U . . .
H7C H 0.513021 0.216984 0.445570 0.123 Uiso 1 1 calc R U . . .
C8 C 0.2382(9) 0.4531(5) 0.6095(3) 0.090(2) Uani 1 1 d . . . . .
H8A H 0.282805 0.524683 0.599137 0.135 Uiso 1 1 calc R U . . .
H8B H 0.244039 0.443209 0.648473 0.135 Uiso 1 1 calc R U . . .
H8C H 0.151217 0.460244 0.598512 0.135 Uiso 1 1 calc R U . . .
C9 C 0.2802(6) 0.0096(5) 0.5871(2) 0.0608(14) Uani 1 1 d . . . . .
H9A H 0.306743 -0.003225 0.624399 0.091 Uiso 1 1 calc R U . . .
H9B H 0.323245 -0.046115 0.563889 0.091 Uiso 1 1 calc R U . . .
H9C H 0.190909 -0.003140 0.583730 0.091 Uiso 1 1 calc R U . . .
C10 C 0.1604(4) 0.2144(4) 0.63685(17) 0.0438(10) Uani 1 1 d . . . . .
C11 C 0.0377(5) 0.2048(5) 0.6215(2) 0.0558(12) Uani 1 1 d . . . . .
H11 H 0.015017 0.204990 0.584542 0.067 Uiso 1 1 calc R U . . .
C12 C -0.0517(5) 0.1950(5) 0.6596(2) 0.0566(13) Uani 1 1 d . . . . .
H12 H -0.136138 0.189640 0.648970 0.068 Uiso 1 1 calc R U . . .
C13 C -0.0191(4) 0.1930(4) 0.71396(19) 0.0475(10) Uani 1 1 d . . . . .
C14 C -0.1156(5) 0.1883(6) 0.7563(2) 0.0624(14) Uani 1 1 d . . . . .
H14A H -0.179254 0.129464 0.745775 0.075 Uiso 1 1 calc R U . . .
H14B H -0.156404 0.266501 0.758634 0.075 Uiso 1 1 calc R U . . .
C15 C -0.0624(5) 0.1555(5) 0.8113(2) 0.0516(11) Uani 1 1 d . . . . .
H15A H -0.124451 0.171485 0.838970 0.062 Uiso 1 1 calc R U . . .
H15B H -0.042914 0.069906 0.812120 0.062 Uiso 1 1 calc R U . . .
C16 C 0.0539(4) 0.2261(4) 0.82355(18) 0.0443(10) Uani 1 1 d . . . . .
H16A H 0.083209 0.209265 0.860532 0.053 Uiso 1 1 calc R U . . .
H16B H 0.035933 0.311808 0.820751 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1539(4) 0.1921(4) 0.78367(16) 0.0389(9) Uani 1 1 d . . . . .
H17 H 0.176537 0.107681 0.790747 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1058(4) 0.1993(4) 0.72668(17) 0.0399(9) Uani 1 1 d . . . . .
C19 C 0.3316(4) 0.2500(4) 0.84099(16) 0.0403(9) Uani 1 1 d . . . . .
H19A H 0.355367 0.166222 0.846487 0.048 Uiso 1 1 calc R U . . .
H19B H 0.273820 0.272324 0.869557 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4462(4) 0.3277(4) 0.84476(18) 0.0454(10) Uani 1 1 d . . . . .
H20A H 0.422479 0.411623 0.839657 0.055 Uiso 1 1 calc R U . . .
H20B H 0.503835 0.305872 0.816074 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6538(4) 0.4120(5) 0.9030(2) 0.0522(11) Uani 1 1 d . . . . .
C22 C 0.7294(5) 0.4114(5) 0.8587(3) 0.0691(16) Uani 1 1 d . . . . .
H22 H 0.716175 0.353779 0.831527 0.083 Uiso 1 1 calc R U . . .
C23 C 0.8253(6) 0.4943(6) 0.8534(3) 0.0780(19) Uani 1 1 d . . . . .
H23 H 0.875549 0.494456 0.822572 0.094 Uiso 1 1 calc R U . . .
C24 C 0.8442(6) 0.5743(7) 0.8935(4) 0.084(2) Uani 1 1 d . . . . .
H24 H 0.909933 0.629532 0.890833 0.101 Uiso 1 1 calc R U . . .
C25 C 0.7703(8) 0.5769(6) 0.9378(3) 0.089(3) Uani 1 1 d . . . . .
H25 H 0.783746 0.634416 0.965025 0.107 Uiso 1 1 calc R U . . .
C26 C 0.6755(6) 0.4941(5) 0.9423(2) 0.0633(14) Uani 1 1 d . . . . .
H26 H 0.625288 0.494724 0.973132 0.076 Uiso 1 1 calc R U . . .
C27 C 0.6181(6) 0.1036(5) 0.8573(3) 0.0664(14) Uani 1 1 d . . . . .
H27 H 0.594248 0.139536 0.824357 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6738(6) -0.0056(6) 0.8567(4) 0.083(2) Uani 1 1 d . . . . .
H28 H 0.686326 -0.044426 0.823463 0.100 Uiso 1 1 calc R U . . .
C29 C 0.7106(10) -0.0579(7) 0.9022(5) 0.129(4) Uani 1 1 d . . . . .
H29 H 0.753350 -0.131294 0.901798 0.155 Uiso 1 1 calc R U . . .
C30 C 0.6849(16) -0.0021(9) 0.9498(5) 0.188(8) Uani 1 1 d . . . . .
H30 H 0.705496 -0.040227 0.982626 0.225 Uiso 1 1 calc R U . . .
C31 C 0.6291(14) 0.1089(8) 0.9507(4) 0.150(6) Uani 1 1 d . . . . .
H31 H 0.614500 0.146987 0.983847 0.180 Uiso 1 1 calc R U . . .
C32 C 0.5959(6) 0.1622(5) 0.9043(2) 0.0619(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.2146(14) . ?
Fe1 Cl2 2.2645(13) . ?
Fe1 N1 2.107(4) . ?
Fe1 N2 2.148(3) . ?
P1 C20 1.850(5) . ?
P1 C21 1.838(5) . ?
P1 C32 1.845(6) . ?
N1 C10 1.336(6) . ?
N1 C18 1.360(5) . ?
N2 H2 1.0000 . ?
N2 C17 1.489(6) . ?
N2 C19 1.479(5) . ?
C1 C2 1.387(7) . ?
C1 C6 1.375(7) . ?
C1 C7 1.501(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.388(7) . ?
C3 C4 1.393(7) . ?
C3 C8 1.517(8) . ?
C4 C5 1.391(6) . ?
C4 C10 1.500(6) . ?
C5 C6 1.381(7) . ?
C5 C9 1.511(7) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.382(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(7) . ?
C13 C14 1.501(7) . ?
C13 C18 1.386(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.525(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.534(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.509(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.522(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.387(8) . ?
C21 C26 1.369(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.374(9) . ?
C27 C32 1.372(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.336(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.348(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 Cl2 121.43(6) . . ?
N1 Fe1 Cl1 126.08(11) . . ?
N1 Fe1 Cl2 103.94(11) . . ?
N1 Fe1 N2 77.92(13) . . ?
N2 Fe1 Cl1 116.37(11) . . ?
N2 Fe1 Cl2 100.80(10) . . ?
C21 P1 C20 99.8(2) . . ?
C21 P1 C32 103.5(3) . . ?
C32 P1 C20 102.1(2) . . ?
C10 N1 Fe1 127.0(3) . . ?
C10 N1 C18 120.2(4) . . ?
C18 N1 Fe1 112.7(3) . . ?
Fe1 N2 H2 108.5 . . ?
C17 N2 Fe1 103.4(2) . . ?
C17 N2 H2 108.5 . . ?
C19 N2 Fe1 115.3(3) . . ?
C19 N2 H2 108.5 . . ?
C19 N2 C17 112.5(3) . . ?
C2 C1 C7 119.8(5) . . ?
C6 C1 C2 118.1(5) . . ?
C6 C1 C7 122.1(5) . . ?
C1 C2 H2A 119.2 . . ?
C1 C2 C3 121.7(5) . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 C8 120.5(5) . . ?
C4 C3 C8 120.7(5) . . ?
C3 C4 C10 119.7(4) . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 C10 120.0(4) . . ?
C4 C5 C9 121.7(4) . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 C9 119.3(4) . . ?
C1 C6 C5 122.1(4) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C4 118.6(4) . . ?
N1 C10 C11 120.3(4) . . ?
C11 C10 C4 121.1(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 121.2(5) . . ?
C18 C13 C12 116.8(4) . . ?
C18 C13 C14 121.9(4) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.7(4) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.7(4) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C15 C16 C17 109.3(4) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
N2 C17 C16 114.7(3) . . ?
N2 C17 H17 107.3 . . ?
N2 C17 C18 108.5(3) . . ?
C16 C17 H17 107.3 . . ?
C18 C17 C16 111.3(4) . . ?
C18 C17 H17 107.3 . . ?
N1 C18 C13 122.3(4) . . ?
N1 C18 C17 115.5(4) . . ?
C13 C18 C17 122.2(4) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 C20 110.8(3) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
P1 C20 H20A 109.6 . . ?
P1 C20 H20B 109.6 . . ?
C19 C20 P1 110.3(3) . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 P1 123.1(4) . . ?
C26 C21 P1 118.3(5) . . ?
C26 C21 C22 118.6(5) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(6) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.3(7) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(6) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(7) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 120.9(7) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 H27 119.1 . . ?
C32 C27 H27 119.1 . . ?
C32 C27 C28 121.8(7) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(8) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C30 118.0(8) . . ?
C30 C29 H29 121.0 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.3(9) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(10) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 P1 126.2(4) . . ?
C31 C32 P1 115.7(6) . . ?
C31 C32 C27 118.1(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 N1 C10 C4 -7.5(6) . . . . ?
Fe1 N1 C10 C11 173.4(4) . . . . ?
Fe1 N1 C18 C13 -176.0(4) . . . . ?
Fe1 N1 C18 C17 2.4(5) . . . . ?
Fe1 N2 C17 C16 -173.2(3) . . . . ?
Fe1 N2 C17 C18 -48.1(4) . . . . ?
Fe1 N2 C19 C20 64.1(4) . . . . ?
P1 C21 C22 C23 177.7(5) . . . . ?
P1 C21 C26 C25 -177.9(5) . . . . ?
N1 C10 C11 C12 2.6(8) . . . . ?
N2 C17 C18 N1 32.1(5) . . . . ?
N2 C17 C18 C13 -149.4(4) . . . . ?
N2 C19 C20 P1 -179.5(3) . . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
C1 C2 C3 C8 -176.7(7) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C2 C3 C4 C10 -175.8(5) . . . . ?
C3 C4 C5 C6 -2.9(7) . . . . ?
C3 C4 C5 C9 176.2(5) . . . . ?
C3 C4 C10 N1 -87.8(6) . . . . ?
C3 C4 C10 C11 91.3(6) . . . . ?
C4 C5 C6 C1 2.0(7) . . . . ?
C4 C10 C11 C12 -176.5(5) . . . . ?
C5 C4 C10 N1 95.2(5) . . . . ?
C5 C4 C10 C11 -85.7(6) . . . . ?
C6 C1 C2 C3 -2.4(9) . . . . ?
C7 C1 C2 C3 176.2(6) . . . . ?
C7 C1 C6 C5 -177.9(6) . . . . ?
C8 C3 C4 C5 179.4(6) . . . . ?
C8 C3 C4 C10 2.4(8) . . . . ?
C9 C5 C6 C1 -177.1(5) . . . . ?
C10 N1 C18 C13 0.3(6) . . . . ?
C10 N1 C18 C17 178.7(4) . . . . ?
C10 C4 C5 C6 174.0(4) . . . . ?
C10 C4 C5 C9 -6.9(7) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C11 C12 C13 C14 177.0(5) . . . . ?
C11 C12 C13 C18 -1.0(8) . . . . ?
C12 C13 C14 C15 165.4(5) . . . . ?
C12 C13 C18 N1 1.4(7) . . . . ?
C12 C13 C18 C17 -177.0(4) . . . . ?
C13 C14 C15 C16 46.1(6) . . . . ?
C14 C13 C18 N1 -176.7(5) . . . . ?
C14 C13 C18 C17 5.0(7) . . . . ?
C14 C15 C16 C17 -64.5(5) . . . . ?
C15 C16 C17 N2 174.7(4) . . . . ?
C15 C16 C17 C18 51.0(5) . . . . ?
C16 C17 C18 N1 159.2(4) . . . . ?
C16 C17 C18 C13 -22.4(6) . . . . ?
C17 N2 C19 C20 -177.7(4) . . . . ?
C18 N1 C10 C4 176.8(4) . . . . ?
C18 N1 C10 C11 -2.3(7) . . . . ?
C18 C13 C14 C15 -16.6(8) . . . . ?
C19 N2 C17 C16 61.7(5) . . . . ?
C19 N2 C17 C18 -173.2(3) . . . . ?
C20 P1 C21 C22 -49.4(5) . . . . ?
C20 P1 C21 C26 129.6(4) . . . . ?
C20 P1 C32 C27 18.4(6) . . . . ?
C20 P1 C32 C31 -161.4(8) . . . . ?
C21 P1 C20 C19 -179.7(3) . . . . ?
C21 P1 C32 C27 -84.9(6) . . . . ?
C21 P1 C32 C31 95.2(8) . . . . ?
C21 C22 C23 C24 1.5(10) . . . . ?
C22 C21 C26 C25 1.1(8) . . . . ?
C22 C23 C24 C25 -1.5(10) . . . . ?
C23 C24 C25 C26 1.4(10) . . . . ?
C24 C25 C26 C21 -1.1(9) . . . . ?
C26 C21 C22 C23 -1.3(9) . . . . ?
C27 C28 C29 C30 3.6(16) . . . . ?
C28 C27 C32 P1 179.3(5) . . . . ?
C28 C27 C32 C31 -0.8(12) . . . . ?
C28 C29 C30 C31 -4(2) . . . . ?
C29 C30 C31 C32 2(2) . . . . ?
C30 C31 C32 P1 -179.7(12) . . . . ?
C30 C31 C32 C27 0.4(18) . . . . ?
C32 P1 C20 C19 74.1(4) . . . . ?
C32 P1 C21 C22 55.7(5) . . . . ?
C32 P1 C21 C26 -125.3(4) . . . . ?
C32 C27 C28 C29 -1.2(11) . . . . ?

_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_Fe4
_database_code_depnum_ccdc_archive 'CCDC 2288932'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H24 Cl3 Fe N2 P'
_chemical_formula_sum            'C23 H23 Cl3 Fe N2 P'
_chemical_formula_weight         520.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Fe Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   11.2884(3)
_cell_length_b                   19.7047(3)
_cell_length_c                   11.5379(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.527(3)
_cell_angle_gamma                90
_cell_volume                     2315.90(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    170.00(11)
_cell_measurement_theta_max      75.0730
_cell_measurement_theta_min      4.4770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16218
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.663
_diffrn_reflns_theta_min         4.488
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  67.00   0.50    0.05    --   47.68 -73.00  26.00  178
  2  ω     72.00 100.00   0.50    0.05    --   47.68  73.00 156.00   56
  3  ω     88.00 177.00   0.50    0.09    --  106.75  73.00 156.00  178
  4  ω     48.00  91.00   0.50    0.09    --  106.75 -73.00  26.00   86
  5  ω     34.00  60.00   0.50    0.09    --  106.75 -57.00 -60.00   52
  6  ω     37.00  63.00   0.50    0.09    --  106.75 -57.00-120.00   52
  7  ω     41.00  67.00   0.50    0.09    --  106.75 -57.00-150.00   52
  8  ω     34.00  65.00   0.50    0.09    --  106.75 -57.00-180.00   62
  9  ω     36.00  64.00   0.50    0.09    --  106.75 -57.00  60.00   56
 10  ω     41.00  68.00   0.50    0.09    --  106.75 -57.00 150.00   54
 11  ω     99.00 177.00   0.50    0.09    --  106.75  38.00 -90.00  156
 12  ω    -87.00 -37.00   0.50    0.09    -- -104.50  73.00 156.00  100
 13  ω   -101.00 -39.00   0.50    0.09    -- -104.50  77.00-120.00  124
 14  ω    -59.00 -32.00   0.50    0.09    -- -104.50  57.00  90.00   54
 15  ω    -66.00  18.00   0.50    0.05    --  -47.68  73.00 156.00  168
 16  ω    -62.00 -37.00   0.50    0.09    -- -104.50  57.00 120.00   50
 17  ω    -62.00 -37.00   0.50    0.09    -- -104.50  57.00 -30.00   50
 18  ω     38.00  76.00   0.50    0.09    --  106.75 -99.00   0.00   76
 19  ω    -58.00 -33.00   0.50    0.09    -- -104.50  57.00-150.00   50
 20  ω   -171.00 -94.00   0.50    0.09    -- -104.50 -38.00  90.00  154
 21  ω   -165.00-139.00   0.50    0.09    -- -104.50 -73.00  26.00   52
 22  ω   -119.00 -76.00   0.50    0.05    --  -47.68-125.00  90.00   86
 23  ω    -94.00 -69.00   0.50    0.05    --  -47.68 -73.00  26.00   50
 24  ω   -118.00 -74.00   0.50    0.05    --  -47.68-125.00-180.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1186984000
_diffrn_orient_matrix_UB_12      -0.0014054000
_diffrn_orient_matrix_UB_13      0.1327899000
_diffrn_orient_matrix_UB_21      -0.0535749000
_diffrn_orient_matrix_UB_22      0.0631149000
_diffrn_orient_matrix_UB_23      0.0404913000
_diffrn_orient_matrix_UB_31      -0.0769032000
_diffrn_orient_matrix_UB_32      -0.0461165000
_diffrn_orient_matrix_UB_33      0.0512565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4232
_reflns_number_total             4709
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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         0.685
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.048
_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)+(0.0401P)²+1.5580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C11(H11a,H11b), C7(H7a,H7b), C5(H5a,H5b), C6(H6a,H6b)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C20(H20), C23(H23), C22(H22), C2(H2a), C3(H3), C15(H15),
 C13(H13), C17(H17), C14(H14), C16(H16)
;
_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 0.29852(4) 0.60264(2) 0.39818(3) 0.03061(11) Uani 1 1 d . . . . .
Cl3 Cl 0.11313(5) 0.66582(3) 0.34616(6) 0.03492(14) Uani 1 1 d . . . . .
P1 P 0.46463(6) 0.69834(3) 0.39544(6) 0.03168(14) Uani 1 1 d . . . . .
Cl2 Cl 0.38484(7) 0.53427(3) 0.29079(6) 0.04390(16) Uani 1 1 d . . . . .
Cl1 Cl 0.09892(7) 0.45005(3) 0.29080(7) 0.05111(17) Uani 1 1 d . . . . .
N2 N 0.43620(19) 0.60181(9) 0.59739(18) 0.0295(4) Uani 1 1 d . . . . .
H2 H 0.483765 0.557507 0.612481 0.035 Uiso 1 1 calc R U . . .
N1 N 0.22595(19) 0.52282(9) 0.4970(2) 0.0325(4) Uani 1 1 d . . . . .
C8 C 0.3567(2) 0.59893(12) 0.6713(2) 0.0316(5) Uani 1 1 d . . . . .
H8 H 0.300453 0.640517 0.649508 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4598(2) 0.78679(12) 0.4423(2) 0.0304(5) Uani 1 1 d . . . . .
C9 C 0.2660(2) 0.53818(12) 0.6231(2) 0.0324(5) Uani 1 1 d . . . . .
C12 C 0.5414(2) 0.70718(12) 0.2860(2) 0.0359(5) Uani 1 1 d . . . . .
C19 C 0.3437(2) 0.81240(12) 0.4361(2) 0.0332(5) Uani 1 1 d . . . . .
H19 H 0.266934 0.785022 0.403787 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4488(3) 0.91790(13) 0.5244(3) 0.0416(6) Uani 1 1 d . . . . .
H21 H 0.444938 0.962604 0.553365 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5386(2) 0.65518(13) 0.6422(2) 0.0361(5) Uani 1 1 d . . . . .
H10A H 0.609590 0.642157 0.726319 0.043 Uiso 1 1 calc R U . . .
H10B H 0.500169 0.698526 0.653089 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3386(3) 0.87845(13) 0.4773(3) 0.0415(6) Uani 1 1 d . . . . .
H20 H 0.258276 0.896018 0.472667 0.050 Uiso 1 1 calc R U . . .
C4 C 0.2254(3) 0.50168(14) 0.7031(3) 0.0409(6) Uani 1 1 d . . . . .
C23 C 0.5709(2) 0.82816(13) 0.4879(3) 0.0385(5) Uani 1 1 d . . . . .
H23 H 0.650712 0.811369 0.489958 0.046 Uiso 1 1 calc R U . . .
C1 C 0.1453(2) 0.47030(12) 0.4500(3) 0.0388(6) Uani 1 1 d . . . . .
C11 C 0.5943(2) 0.66408(13) 0.5441(3) 0.0376(5) Uani 1 1 d . . . . .
H11A H 0.625031 0.619838 0.526745 0.045 Uiso 1 1 calc R U . . .
H11B H 0.669952 0.695622 0.577927 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5663(3) 0.89326(13) 0.5302(3) 0.0423(6) Uani 1 1 d . . . . .
H22 H 0.642820 0.920852 0.562829 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4347(3) 0.59705(15) 0.8170(2) 0.0427(6) Uani 1 1 d . . . . .
H7A H 0.483712 0.640070 0.847363 0.051 Uiso 1 1 calc R U . . .
H7B H 0.498886 0.559344 0.841664 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0973(3) 0.43195(13) 0.5217(3) 0.0468(7) Uani 1 1 d . . . . .
H2A H 0.038279 0.395387 0.483940 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1378(3) 0.44853(14) 0.6482(3) 0.0478(7) Uani 1 1 d . . . . .
H3 H 0.105816 0.423477 0.699100 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2765(3) 0.51815(17) 0.8443(3) 0.0553(8) Uani 1 1 d . . . . .
H5A H 0.341029 0.483069 0.894502 0.066 Uiso 1 1 calc R U . . .
H5B H 0.202699 0.516303 0.868905 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3409(3) 0.58711(17) 0.8793(3) 0.0528(7) Uani 1 1 d . . . . .
H6A H 0.389893 0.590826 0.973753 0.063 Uiso 1 1 calc R U . . .
H6B H 0.272796 0.622952 0.849419 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6469(3) 0.72920(15) 0.1118(3) 0.0537(8) Uani 1 1 d . . . . .
H15 H 0.682420 0.735938 0.051477 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6738(3) 0.69722(18) 0.3208(3) 0.0620(9) Uani 1 1 d . . . . .
H13 H 0.729686 0.682851 0.405509 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4637(3) 0.72922(17) 0.1630(3) 0.0534(7) Uani 1 1 d . . . . .
H17 H 0.372660 0.736555 0.137239 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7258(3) 0.70818(19) 0.2320(4) 0.0679(10) Uani 1 1 d . . . . .
H14 H 0.816577 0.700821 0.256313 0.081 Uiso 1 1 calc R U . . .
C16 C 0.5166(4) 0.74086(18) 0.0762(3) 0.0612(9) Uani 1 1 d . . . . .
H16 H 0.462218 0.756890 -0.007794 0.073 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 Cl3 2.2819(6) . ?
Fe1 P1 2.6691(7) . ?
Fe1 Cl2 2.3108(6) . ?
Fe1 N2 2.149(2) . ?
Fe1 N1 2.2911(19) . ?
P1 C18 1.833(2) . ?
P1 C12 1.823(2) . ?
P1 C11 1.838(3) . ?
Cl1 C1 1.726(3) . ?
N2 H2 1.0000 . ?
N2 C8 1.482(3) . ?
N2 C10 1.481(3) . ?
N1 C9 1.359(3) . ?
N1 C1 1.330(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.516(3) . ?
C8 C7 1.525(4) . ?
C18 C19 1.378(3) . ?
C18 C23 1.395(3) . ?
C9 C4 1.394(3) . ?
C12 C13 1.383(4) . ?
C12 C17 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.365(4) . ?
C21 C22 1.387(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.524(3) . ?
C20 H20 0.9500 . ?
C4 C3 1.391(4) . ?
C4 C5 1.510(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(4) . ?
C1 C2 1.391(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C22 H22 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.527(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.368(4) . ?
C3 H3 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.511(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.350(5) . ?
C15 C16 1.366(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(4) . ?
C14 H14 0.9500 . ?
C16 H16 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
Cl3 Fe1 P1 100.42(2) . . ?
Cl3 Fe1 Cl2 136.71(3) . . ?
Cl3 Fe1 N1 91.22(5) . . ?
Cl2 Fe1 P1 86.84(2) . . ?
N2 Fe1 Cl3 116.36(5) . . ?
N2 Fe1 P1 80.22(5) . . ?
N2 Fe1 Cl2 106.93(5) . . ?
N2 Fe1 N1 73.23(7) . . ?
N1 Fe1 P1 153.45(6) . . ?
N1 Fe1 Cl2 100.98(5) . . ?
C18 P1 Fe1 123.94(7) . . ?
C18 P1 C11 100.78(12) . . ?
C12 P1 Fe1 128.48(9) . . ?
C12 P1 C18 101.34(10) . . ?
C12 P1 C11 104.86(11) . . ?
C11 P1 Fe1 90.61(8) . . ?
Fe1 N2 H2 106.2 . . ?
C8 N2 Fe1 106.12(14) . . ?
C8 N2 H2 106.2 . . ?
C10 N2 Fe1 117.62(14) . . ?
C10 N2 H2 106.2 . . ?
C10 N2 C8 113.66(18) . . ?
C9 N1 Fe1 110.78(15) . . ?
C1 N1 Fe1 131.31(17) . . ?
C1 N1 C9 117.6(2) . . ?
N2 C8 H8 107.4 . . ?
N2 C8 C9 107.44(18) . . ?
N2 C8 C7 115.4(2) . . ?
C9 C8 H8 107.4 . . ?
C9 C8 C7 111.3(2) . . ?
C7 C8 H8 107.4 . . ?
C19 C18 P1 118.78(18) . . ?
C19 C18 C23 119.1(2) . . ?
C23 C18 P1 122.09(18) . . ?
N1 C9 C8 115.41(19) . . ?
N1 C9 C4 122.8(2) . . ?
C4 C9 C8 121.8(2) . . ?
C13 C12 P1 124.2(2) . . ?
C17 C12 P1 117.5(2) . . ?
C17 C12 C13 118.2(2) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
N2 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
N2 C10 C11 109.4(2) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C9 C4 C5 121.4(2) . . ?
C3 C4 C9 117.3(3) . . ?
C3 C4 C5 121.3(2) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
N1 C1 Cl1 117.01(19) . . ?
N1 C1 C2 123.7(3) . . ?
C2 C1 Cl1 119.3(2) . . ?
P1 C11 H11A 110.0 . . ?
P1 C11 H11B 110.0 . . ?
C10 C11 P1 108.51(16) . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.4 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C8 C7 C6 109.5(2) . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2A 121.1 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.4(2) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 C7 109.9(2) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C17 H17 119.5 . . ?
C12 C17 C16 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?

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 P1 C18 C19 -23.4(2) . . . . ?
Fe1 P1 C18 C23 154.39(16) . . . . ?
Fe1 P1 C12 C13 -110.1(3) . . . . ?
Fe1 P1 C12 C17 74.0(2) . . . . ?
Fe1 P1 C11 C10 -49.90(17) . . . . ?
Fe1 N2 C8 C9 54.51(19) . . . . ?
Fe1 N2 C8 C7 179.33(17) . . . . ?
Fe1 N2 C10 C11 -43.2(2) . . . . ?
Fe1 N1 C9 C8 -5.1(2) . . . . ?
Fe1 N1 C9 C4 173.84(19) . . . . ?
Fe1 N1 C1 Cl1 8.9(3) . . . . ?
Fe1 N1 C1 C2 -170.91(19) . . . . ?
P1 C18 C19 C20 176.72(19) . . . . ?
P1 C18 C23 C22 -175.8(2) . . . . ?
P1 C12 C13 C14 -177.0(3) . . . . ?
P1 C12 C17 C16 176.4(3) . . . . ?
Cl1 C1 C2 C3 178.8(2) . . . . ?
N2 C8 C9 N1 -31.9(3) . . . . ?
N2 C8 C9 C4 149.2(2) . . . . ?
N2 C8 C7 C6 -174.4(2) . . . . ?
N2 C10 C11 P1 66.4(2) . . . . ?
N1 C9 C4 C3 -1.5(4) . . . . ?
N1 C9 C4 C5 177.2(2) . . . . ?
N1 C1 C2 C3 -1.4(4) . . . . ?
C8 N2 C10 C11 -168.01(19) . . . . ?
C8 C9 C4 C3 177.4(2) . . . . ?
C8 C9 C4 C5 -3.9(4) . . . . ?
C8 C7 C6 C5 65.4(3) . . . . ?
C18 P1 C12 C13 97.4(3) . . . . ?
C18 P1 C12 C17 -78.5(2) . . . . ?
C18 P1 C11 C10 74.88(18) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C18 C23 C22 C21 -1.3(4) . . . . ?
C9 N1 C1 Cl1 -178.29(17) . . . . ?
C9 N1 C1 C2 1.9(4) . . . . ?
C9 C8 C7 C6 -51.6(3) . . . . ?
C9 C4 C3 C2 2.0(4) . . . . ?
C9 C4 C5 C6 16.3(4) . . . . ?
C12 P1 C18 C19 130.8(2) . . . . ?
C12 P1 C18 C23 -51.5(2) . . . . ?
C12 P1 C11 C10 179.81(17) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C12 C17 C16 C15 1.2(5) . . . . ?
C19 C18 C23 C22 1.9(4) . . . . ?
C10 N2 C8 C9 -174.69(19) . . . . ?
C10 N2 C8 C7 -49.9(3) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C4 C5 C6 C7 -46.4(4) . . . . ?
C23 C18 C19 C20 -1.1(4) . . . . ?
C1 N1 C9 C8 -179.4(2) . . . . ?
C1 N1 C9 C4 -0.4(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C11 P1 C18 C19 -121.5(2) . . . . ?
C11 P1 C18 C23 56.3(2) . . . . ?
C11 P1 C12 C13 -7.1(3) . . . . ?
C11 P1 C12 C17 177.0(2) . . . . ?
C22 C21 C20 C19 0.9(4) . . . . ?
C7 C8 C9 N1 -159.1(2) . . . . ?
C7 C8 C9 C4 21.9(3) . . . . ?
C3 C4 C5 C6 -165.0(3) . . . . ?
C5 C4 C3 C2 -176.7(3) . . . . ?
C13 C12 C17 C16 0.3(5) . . . . ?
C17 C12 C13 C14 -1.2(5) . . . . ?
C14 C15 C16 C17 -1.8(5) . . . . ?
C16 C15 C14 C13 0.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.858
####################################################################### 
# 
# 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_Fe4'
_database_code_depnum_ccdc_archive 'CCDC 2288933'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H24 Cl Fe0.5 N2 O P, Cl4 Fe'
_chemical_formula_sum            'C23 H24 Cl5 Fe1.50 N2 O P'
_chemical_formula_weight         636.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Fe Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.0592(3)
_cell_length_b                   15.9546(4)
_cell_length_c                   13.9879(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.627(2)
_cell_angle_gamma                90
_cell_volume                     2682.50(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9439
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      74.8660
_cell_measurement_theta_min      4.1920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.419
_diffrn_reflns_theta_min         4.211
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 120.00   0.50    1.30    --  107.36  57.00   0.00   52
  2  ω    109.00 135.00   0.50    1.30    --  107.36 121.00  90.00   52
  3  ω    148.00 176.00   0.50    1.30    --  107.36  57.00   0.00   56
  4  ω     67.00  92.00   0.50    0.16    --   47.70 152.00-109.00   50
  5  ω     98.00 160.00   0.50    1.30    --  107.36  37.00-180.00  124
  6  ω     38.00  69.00   0.50    1.30    --  107.36 -57.00 -30.00   62
  7  ω     40.00  67.00   0.50    1.30    --  107.36 -57.00  30.00   54
  8  ω     79.00 104.00   0.50    1.30    --  107.36 -77.00  30.00   50
  9  ω     36.00 104.00   0.50    1.30    --  107.36-121.00   7.00  136
 10  ω     44.00 111.00   0.50    0.16    --   47.70-152.00-152.00  134
 11  ω     37.00 131.00   0.50    1.30    --  107.36-152.00-152.00  188
 12  ω     46.00  72.00   0.50    1.30    --  107.36 -99.00-150.00   52
 13  ω     55.00  80.00   0.50    0.16    --   47.70-121.00   7.00   50
 14  ω    -22.00  16.00   0.50    0.16    --  -47.70  19.00-150.00   76
 15  ω    -22.00  27.00   0.50    0.16    --  -47.70  19.00 -60.00   98
 16  ω    -22.00  27.00   0.50    0.16    --  -47.70  19.00  60.00   98
 17  ω    -58.00 -32.00   0.50    1.30    -- -104.50 125.00  30.00   52
 18  ω    -65.00 -32.00   0.50    1.30    -- -104.50 133.00  -5.77   66
 19  ω   -105.00 -80.00   0.50    1.30    -- -104.50 152.00-109.00   50
 20  ω   -117.00 -80.00   0.50    1.30    -- -104.50 133.00  -5.77   74
 21  ω   -100.00 -68.00   0.50    1.30    -- -104.50 125.00  30.00   64
 22  ω    -76.00 -51.00   0.50    0.16    --  -47.70 121.00  90.00   50
 23  ω    -95.00 -70.00   0.50    1.30    -- -104.50 121.00  90.00   50
 24  ω   -102.00 -35.00   0.50    1.30    -- -104.50  77.00  90.00  134
 25  ω    -62.00 -36.00   0.50    1.30    -- -104.50  57.00 120.00   52
 26  ω    -62.00 -36.00   0.50    1.30    -- -104.50  57.00  30.00   52
 27  ω    -62.00 -34.00   0.50    1.30    -- -104.50  57.00 -90.00   56
 28  ω    -63.00 -37.00   0.50    0.16    --  -47.70 -37.00 -90.00   52
 29  ω   -121.00 -75.00   0.50    0.16    --  -47.70 -37.00 -90.00   92
 30  ω   -167.00 -92.00   0.50    1.30    -- -104.50 -37.00   0.00  150
 31  ω   -119.00 -79.00   0.50    0.16    --  -47.70-125.00  60.00   80
 32  ω   -149.00-124.00   0.50    1.30    -- -104.50-121.00   7.00   50
 33  ω   -119.00 -67.00   0.50    0.16    --  -47.70-152.00-152.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0718466000
_diffrn_orient_matrix_UB_12      0.0635250000
_diffrn_orient_matrix_UB_13      0.0504285000
_diffrn_orient_matrix_UB_21      0.0501803000
_diffrn_orient_matrix_UB_22      0.0720237000
_diffrn_orient_matrix_UB_23      -0.0558305000
_diffrn_orient_matrix_UB_31      -0.0934199000
_diffrn_orient_matrix_UB_32      -0.0101864000
_diffrn_orient_matrix_UB_33      -0.0809943000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4542
_reflns_number_total             5463
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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         0.969
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.043
_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)+(0.1051P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1502
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C10(H10a,H10b), C11(H11a,H11b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2a), C3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23)
;
_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 1.000000 0.500000 0.500000 0.02458(17) Uani 1 2 d S . P . .
Cl1 Cl 1.22767(7) 0.61377(6) 0.62264(7) 0.0435(2) Uani 1 1 d . . . . .
P1 P 0.89790(6) 0.45628(5) 0.69787(5) 0.02736(19) Uani 1 1 d . . . . .
O1 O 0.99634(18) 0.47893(15) 0.64400(14) 0.0286(5) Uani 1 1 d . . . . .
N1 N 1.0362(2) 0.63937(17) 0.52483(17) 0.0278(5) Uani 1 1 d . . . . .
N2 N 0.8340(2) 0.56519(17) 0.49383(17) 0.0266(5) Uani 1 1 d . . . . .
H2 H 0.782110 0.531132 0.450076 0.032 Uiso 1 1 calc R U . . .
C1 C 1.1299(3) 0.6759(2) 0.5583(2) 0.0328(7) Uani 1 1 d . . . . .
C2 C 1.1537(3) 0.7595(2) 0.5462(3) 0.0379(7) Uani 1 1 d . . . . .
H2A H 1.223876 0.782179 0.568580 0.045 Uiso 1 1 calc R U . . .
C3 C 1.0725(3) 0.8092(2) 0.5005(2) 0.0372(7) Uani 1 1 d . . . . .
H3 H 1.086807 0.866853 0.489949 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9693(3) 0.7750(2) 0.4695(2) 0.0343(7) Uani 1 1 d . . . . .
C5 C 0.8773(3) 0.8305(2) 0.4263(3) 0.0410(8) Uani 1 1 d . . . . .
H5A H 0.907352 0.866837 0.377148 0.049 Uiso 1 1 calc R U . . .
H5B H 0.851619 0.867294 0.477052 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7778(3) 0.7821(2) 0.3802(3) 0.0398(8) Uani 1 1 d . . . . .
H6A H 0.794700 0.762104 0.315966 0.048 Uiso 1 1 calc R U . . .
H6B H 0.712394 0.819671 0.372021 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7509(3) 0.7075(2) 0.4424(2) 0.0356(7) Uani 1 1 d . . . . .
H7A H 0.682037 0.679617 0.415266 0.043 Uiso 1 1 calc R U . . .
H7B H 0.739217 0.726532 0.508137 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8488(3) 0.6461(2) 0.4448(2) 0.0288(6) Uani 1 1 d . . . . .
H8 H 0.858553 0.631867 0.376399 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9551(3) 0.6889(2) 0.4825(2) 0.0294(6) Uani 1 1 d . . . . .
C10 C 0.7810(3) 0.5731(2) 0.5856(2) 0.0316(7) Uani 1 1 d . . . . .
H10A H 0.706553 0.598802 0.573361 0.038 Uiso 1 1 calc R U . . .
H10B H 0.826638 0.610249 0.629702 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7695(3) 0.4874(2) 0.6327(2) 0.0335(7) Uani 1 1 d . . . . .
H11A H 0.748318 0.445125 0.582680 0.040 Uiso 1 1 calc R U . . .
H11B H 0.709720 0.489750 0.677087 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9050(3) 0.5100(2) 0.8114(2) 0.0313(7) Uani 1 1 d . . . . .
C13 C 0.9769(3) 0.5771(2) 0.8278(2) 0.0395(8) Uani 1 1 d . . . . .
H13 H 1.025341 0.593386 0.780787 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9769(4) 0.6204(3) 0.9147(3) 0.0456(9) Uani 1 1 d . . . . .
H14 H 1.025141 0.666938 0.926681 0.055 Uiso 1 1 calc R U . . .
C15 C 0.9075(4) 0.5959(3) 0.9832(3) 0.0461(9) Uani 1 1 d . . . . .
H15 H 0.908557 0.625322 1.042269 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8365(3) 0.5289(3) 0.9662(3) 0.0465(9) Uani 1 1 d . . . . .
H16 H 0.788107 0.512908 1.013361 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8353(3) 0.4851(3) 0.8812(3) 0.0404(8) Uani 1 1 d . . . . .
H17 H 0.787282 0.438247 0.870136 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8909(3) 0.3461(2) 0.7233(2) 0.0313(7) Uani 1 1 d . . . . .
C19 C 0.7975(3) 0.2973(3) 0.7004(3) 0.0411(8) Uani 1 1 d . . . . .
H19 H 0.731829 0.322331 0.671051 0.049 Uiso 1 1 calc R U . . .
C20 C 0.7994(4) 0.2121(3) 0.7203(3) 0.0484(9) Uani 1 1 d . . . . .
H20 H 0.735464 0.178610 0.704208 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8950(4) 0.1763(3) 0.7635(3) 0.0456(9) Uani 1 1 d . . . . .
H21 H 0.896834 0.117783 0.776380 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9876(3) 0.2244(3) 0.7881(3) 0.0430(8) Uani 1 1 d . . . . .
H22 H 1.052129 0.199277 0.819432 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9871(3) 0.3090(2) 0.7673(2) 0.0372(7) Uani 1 1 d . . . . .
H23 H 1.051711 0.341934 0.782864 0.045 Uiso 1 1 calc R U . . .
Fe2 Fe 0.44324(5) 0.41840(4) 0.75711(4) 0.03420(17) Uani 1 1 d . . . . .
Cl2 Cl 0.46017(8) 0.47957(7) 0.61791(7) 0.0518(3) Uani 1 1 d . . . . .
Cl3 Cl 0.26885(7) 0.43042(6) 0.79098(6) 0.0425(2) Uani 1 1 d . . . . .
Cl4 Cl 0.49625(9) 0.28776(7) 0.74904(7) 0.0522(3) Uani 1 1 d . . . . .
Cl5 Cl 0.55114(9) 0.48188(6) 0.86728(7) 0.0500(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.046(2) 3_766 ?
Fe1 O1 2.046(2) . ?
Fe1 N1 2.287(3) 3_766 ?
Fe1 N1 2.287(3) . ?
Fe1 N2 2.251(3) . ?
Fe1 N2 2.251(3) 3_766 ?
Cl1 C1 1.735(3) . ?
P1 O1 1.501(2) . ?
P1 C11 1.802(3) . ?
P1 C12 1.800(3) . ?
P1 C18 1.796(4) . ?
N1 C1 1.323(4) . ?
N1 C9 1.356(4) . ?
N2 H2 1.0000 . ?
N2 C8 1.479(4) . ?
N2 C10 1.485(4) . ?
C1 C2 1.378(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.375(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(5) . ?
C4 C5 1.508(5) . ?
C4 C9 1.398(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.525(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.532(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.510(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.385(5) . ?
C12 C17 1.397(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 C23 1.400(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9500 . ?
Fe2 Cl2 2.2022(10) . ?
Fe2 Cl3 2.2010(10) . ?
Fe2 Cl4 2.1857(12) . ?
Fe2 Cl5 2.1841(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 180.0 3_766 . ?
O1 Fe1 N1 91.68(9) 3_766 3_766 ?
O1 Fe1 N1 88.32(9) . 3_766 ?
O1 Fe1 N1 88.32(9) 3_766 . ?
O1 Fe1 N1 91.68(9) . . ?
O1 Fe1 N2 88.63(9) 3_766 . ?
O1 Fe1 N2 91.37(9) 3_766 3_766 ?
O1 Fe1 N2 88.63(9) . 3_766 ?
O1 Fe1 N2 91.37(9) . . ?
N1 Fe1 N1 180.00(13) . 3_766 ?
N2 Fe1 N1 73.44(9) 3_766 3_766 ?
N2 Fe1 N1 106.56(9) 3_766 . ?
N2 Fe1 N1 106.56(9) . 3_766 ?
N2 Fe1 N1 73.44(9) . . ?
N2 Fe1 N2 180.0 . 3_766 ?
O1 P1 C11 111.20(14) . . ?
O1 P1 C12 110.18(15) . . ?
O1 P1 C18 112.74(15) . . ?
C12 P1 C11 107.07(16) . . ?
C18 P1 C11 108.52(16) . . ?
C18 P1 C12 106.89(15) . . ?
P1 O1 Fe1 127.93(13) . . ?
C1 N1 Fe1 129.0(2) . . ?
C1 N1 C9 117.6(3) . . ?
C9 N1 Fe1 112.2(2) . . ?
Fe1 N2 H2 106.5 . . ?
C8 N2 Fe1 106.34(18) . . ?
C8 N2 H2 106.5 . . ?
C8 N2 C10 113.8(2) . . ?
C10 N2 Fe1 116.69(18) . . ?
C10 N2 H2 106.5 . . ?
N1 C1 Cl1 117.2(3) . . ?
N1 C1 C2 124.3(3) . . ?
C2 C1 Cl1 118.5(3) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 H2A 121.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C9 117.3(3) . . ?
C9 C4 C5 122.4(3) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C4 C5 C6 113.6(3) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.5(3) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
C6 C7 C8 108.3(3) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C8 C7 116.6(3) . . ?
N2 C8 H8 105.9 . . ?
N2 C8 C9 111.3(2) . . ?
C7 C8 H8 105.9 . . ?
C9 C8 C7 110.5(3) . . ?
C9 C8 H8 105.9 . . ?
N1 C9 C4 122.5(3) . . ?
N1 C9 C8 116.8(3) . . ?
C4 C9 C8 120.6(3) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 C11 110.9(3) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
P1 C11 H11A 109.4 . . ?
P1 C11 H11B 109.4 . . ?
C10 C11 P1 111.1(2) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 P1 119.9(3) . . ?
C13 C12 C17 120.6(3) . . ?
C17 C12 P1 119.5(3) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C19 C18 P1 123.7(3) . . ?
C19 C18 C23 119.6(3) . . ?
C23 C18 P1 116.8(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 120.2 . . ?
C22 C23 C18 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
Cl3 Fe2 Cl2 108.06(4) . . ?
Cl4 Fe2 Cl2 109.18(5) . . ?
Cl4 Fe2 Cl3 112.50(5) . . ?
Cl5 Fe2 Cl2 109.02(5) . . ?
Cl5 Fe2 Cl3 109.45(5) . . ?
Cl5 Fe2 Cl4 108.58(4) . . ?

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 C1 Cl1 -19.7(4) . . . . ?
Fe1 N1 C1 C2 161.0(3) . . . . ?
Fe1 N1 C9 C4 -165.7(3) . . . . ?
Fe1 N1 C9 C8 11.5(3) . . . . ?
Fe1 N2 C8 C7 -172.8(2) . . . . ?
Fe1 N2 C8 C9 -44.8(3) . . . . ?
Fe1 N2 C10 C11 -55.0(3) . . . . ?
Cl1 C1 C2 C3 -175.9(3) . . . . ?
P1 C12 C13 C14 176.8(3) . . . . ?
P1 C12 C17 C16 -176.6(3) . . . . ?
P1 C18 C19 C20 178.4(3) . . . . ?
P1 C18 C23 C22 -179.4(3) . . . . ?
O1 P1 C11 C10 -40.1(3) . . . . ?
O1 P1 C12 C13 15.3(3) . . . . ?
O1 P1 C12 C17 -166.7(3) . . . . ?
O1 P1 C18 C19 -127.4(3) . . . . ?
O1 P1 C18 C23 51.5(3) . . . . ?
N1 C1 C2 C3 3.5(5) . . . . ?
N2 C8 C9 N1 22.9(4) . . . . ?
N2 C8 C9 C4 -159.9(3) . . . . ?
N2 C10 C11 P1 81.7(3) . . . . ?
C1 N1 C9 C4 3.0(4) . . . . ?
C1 N1 C9 C8 -179.9(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 175.3(3) . . . . ?
C2 C3 C4 C9 -3.2(5) . . . . ?
C3 C4 C5 C6 169.7(3) . . . . ?
C3 C4 C9 N1 1.2(5) . . . . ?
C3 C4 C9 C8 -175.8(3) . . . . ?
C4 C5 C6 C7 41.3(4) . . . . ?
C5 C4 C9 N1 -177.3(3) . . . . ?
C5 C4 C9 C8 5.7(5) . . . . ?
C5 C6 C7 C8 -65.1(4) . . . . ?
C6 C7 C8 N2 -174.1(3) . . . . ?
C6 C7 C8 C9 57.5(3) . . . . ?
C7 C8 C9 N1 154.1(3) . . . . ?
C7 C8 C9 C4 -28.8(4) . . . . ?
C8 N2 C10 C11 -179.4(2) . . . . ?
C9 N1 C1 Cl1 173.9(2) . . . . ?
C9 N1 C1 C2 -5.5(5) . . . . ?
C9 C4 C5 C6 -11.9(5) . . . . ?
C10 N2 C8 C7 -42.9(4) . . . . ?
C10 N2 C8 C9 85.1(3) . . . . ?
C11 P1 O1 Fe1 -22.4(2) . . . . ?
C11 P1 C12 C13 -105.8(3) . . . . ?
C11 P1 C12 C17 72.2(3) . . . . ?
C11 P1 C18 C19 -3.8(3) . . . . ?
C11 P1 C18 C23 175.2(3) . . . . ?
C12 P1 O1 Fe1 -140.95(17) . . . . ?
C12 P1 C11 C10 80.3(3) . . . . ?
C12 P1 C18 C19 111.4(3) . . . . ?
C12 P1 C18 C23 -69.7(3) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C12 C17 C16 1.4(6) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 C12 -1.2(6) . . . . ?
C17 C12 C13 C14 -1.1(5) . . . . ?
C18 P1 O1 Fe1 99.74(19) . . . . ?
C18 P1 C11 C10 -164.7(2) . . . . ?
C18 P1 C12 C13 138.1(3) . . . . ?
C18 P1 C12 C17 -43.9(3) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C20 C21 C22 C23 -1.8(6) . . . . ?
C21 C22 C23 C18 1.6(5) . . . . ?
C23 C18 C19 C20 -0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.435
_oxdiff_exptl_absorpt_empirical_full_min 0.562
####################################################################### 
# 
# 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_Fe2
_database_code_depnum_ccdc_archive 'CCDC 2288931'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 Cl2 Fe N2 P'
_chemical_formula_sum            'C24 H26 Cl2 Fe N2 P'
_chemical_formula_weight         500.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Fe Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   12.08330(10)
_cell_length_b                   15.72850(10)
_cell_length_c                   12.54790(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.9600(10)
_cell_angle_gamma                90
_cell_volume                     2348.81(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20749
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      76.8900
_cell_measurement_theta_min      3.7000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32335
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.361
_diffrn_reflns_theta_min         3.714
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 115.00   0.50    0.05    --   47.70  57.00  30.00  164
  2  ω    143.00 169.00   0.50    0.15    --  107.36  57.00  90.00   52
  3  ω     94.00 122.00   0.50    0.15    --  107.36  57.00  90.00   56
  4  ω    120.00 177.00   0.50    0.15    --  107.36  57.00  60.00  114
  5  ω     93.00 175.00   0.50    0.15    --  107.36  57.00  30.00  164
  6  ω     93.00 118.00   0.50    0.15    --  107.36  57.00 -30.00   50
  7  ω     96.00 152.00   0.50    0.15    --  107.36  19.00 -90.00  112
  8  ω     97.00 171.00   0.50    0.15    --  107.36  19.00 -60.00  148
  9  ω     95.00 178.00   0.50    0.15    --  107.36  19.00 -30.00  166
 10  ω    145.00 177.00   0.50    0.15    --  107.36  57.00 -30.00   64
 11  ω    -20.00   6.00   0.50    0.05    --  -47.70  19.00   0.00   52
 12  ω    -23.00  10.00   0.50    0.05    --  -47.70  19.00 -30.00   66
 13  ω    -16.00  26.00   0.50    0.05    --  -47.70  19.00-120.00   84
 14  ω    149.00 175.00   0.50    0.15    --  107.36  81.00 -11.00   52
 15  ω    112.00 147.00   0.50    0.15    --  107.36  81.00 -11.00   70
 16  ω    -26.00  30.00   0.50    0.05    --   47.70 -19.00-120.00  112
 17  ω    -25.00  23.00   0.50    0.05    --   47.70 -19.00 -60.00   96
 18  ω    -22.00   4.00   0.50    0.05    --   47.70 -19.00  60.00   52
 19  ω     39.00  69.00   0.50    0.15    --  107.36 -57.00   0.00   60
 20  ω     36.00  68.00   0.50    0.15    --  107.36 -57.00  60.00   64
 21  ω     39.00  69.00   0.50    0.15    --  107.36 -57.00  90.00   60
 22  ω     35.00  67.00   0.50    0.15    --  107.36 -57.00 -60.00   64
 23  ω     35.00  69.00   0.50    0.15    --  107.36 -57.00 -90.00   68
 24  ω     38.00  68.00   0.50    0.15    --  107.36 -57.00-120.00   60
 25  ω     36.00  69.00   0.50    0.15    --  107.36 -57.00-150.00   66
 26  ω     39.00 106.00   0.50    0.15    --  107.36 -99.00-150.00  134
 27  ω     53.00 101.00   0.50    0.15    --  107.36 -81.00-133.00   96
 28  ω    -23.00  70.00   0.50    0.05    --   47.70 -81.00-133.00  186
 29  ω    -62.00 -33.00   0.50    0.15    -- -104.50 125.00 -30.00   58
 30  ω   -111.00 -66.00   0.50    0.15    -- -104.50 125.00 -30.00   90
 31  ω   -110.00 -61.00   0.50    0.15    -- -104.50 125.00 -60.00   98
 32  ω   -110.00 -56.00   0.50    0.15    -- -104.50 125.00 -90.00  108
 33  ω    -73.00 -47.00   0.50    0.15    -- -104.50  81.00 -11.00   52
 34  ω    -59.00  24.00   0.50    0.05    --  -47.70  81.00 -11.00  166
 35  ω    -59.00 -32.00   0.50    0.15    -- -104.50  57.00-120.00   54
 36  ω    -92.00 -41.00   0.50    0.15    -- -104.50  77.00-180.00  102
 37  ω    -62.00 -33.00   0.50    0.15    -- -104.50  57.00-180.00   58
 38  ω   -148.00-122.00   0.50    0.15    -- -104.50 -38.00-180.00   52
 39  ω   -172.00 -90.00   0.50    0.15    -- -104.50 -57.00-180.00  164
 40  ω   -117.00 -91.00   0.50    0.15    -- -104.50 -57.00 -90.00   52
 41  ω   -171.00-130.00   0.50    0.15    -- -104.50 -57.00 -90.00   82
 42  ω   -174.00 -92.00   0.50    0.15    -- -104.50 -19.00  90.00  164
 43  ω   -151.00 -93.00   0.50    0.15    -- -104.50 -19.00 120.00  116
 44  ω   -119.00 -75.00   0.50    0.05    --  -47.70-125.00  30.00   88
 45  ω   -173.00-131.00   0.50    0.15    -- -104.50 -81.00-133.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1178359000
_diffrn_orient_matrix_UB_12      -0.0255990000
_diffrn_orient_matrix_UB_13      -0.0198276000
_diffrn_orient_matrix_UB_21      0.0047557000
_diffrn_orient_matrix_UB_22      0.0806549000
_diffrn_orient_matrix_UB_23      -0.0687320000
_diffrn_orient_matrix_UB_31      0.0534286000
_diffrn_orient_matrix_UB_32      0.0492929000
_diffrn_orient_matrix_UB_33      0.1020823000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4768
_reflns_number_total             4890
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.026
_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)+(0.0359P)²+1.6999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.39443(2) 0.57702(2) 0.67386(2) 0.02064(8) Uani 1 1 d . . . . .
Cl1 Cl 0.32118(4) 0.60713(3) 0.82591(3) 0.03502(11) Uani 1 1 d . . . . .
Cl2 Cl 0.38801(4) 0.44252(3) 0.59362(3) 0.02913(10) Uani 1 1 d . . . . .
P1 P 0.23328(3) 0.63163(3) 0.52260(3) 0.01984(9) Uani 1 1 d . . . . .
N1 N 0.56648(12) 0.57834(9) 0.77171(12) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.49143(11) 0.65694(9) 0.58412(11) 0.0204(3) Uani 1 1 d . . . . .
H2 H 0.538524 0.617210 0.548656 0.024 Uiso 1 1 calc R U . . .
C1 C 0.60712(15) 0.52650(12) 0.85479(15) 0.0283(4) Uani 1 1 d . . . . .
C2 C 0.70547(16) 0.54646(13) 0.92501(16) 0.0336(4) Uani 1 1 d . . . . .
H2A H 0.732570 0.510353 0.984511 0.040 Uiso 1 1 calc R U . . .
C3 C 0.76353(15) 0.61923(13) 0.90760(16) 0.0339(4) Uani 1 1 d . . . . .
H3 H 0.830853 0.633222 0.955520 0.041 Uiso 1 1 calc R U . . .
C4 C 0.72456(14) 0.67218(11) 0.82079(15) 0.0277(4) Uani 1 1 d . . . . .
C5 C 0.79009(17) 0.75022(13) 0.79889(19) 0.0398(5) Uani 1 1 d . . . . .
H5A H 0.864357 0.731839 0.784213 0.048 Uiso 1 1 calc R U . . .
H5B H 0.803292 0.785578 0.865152 0.048 Uiso 1 1 calc R U . . .
C6 C 0.73443(17) 0.80493(13) 0.70537(17) 0.0366(4) Uani 1 1 d . . . . .
H6A H 0.793127 0.835660 0.674628 0.044 Uiso 1 1 calc R U . . .
H6B H 0.686258 0.847790 0.732707 0.044 Uiso 1 1 calc R U . . .
C7 C 0.66311(17) 0.75305(13) 0.61616(16) 0.0340(4) Uani 1 1 d . . . . .
H7A H 0.711012 0.711432 0.586203 0.041 Uiso 1 1 calc R U . . .
H7B H 0.628549 0.791167 0.556848 0.041 Uiso 1 1 calc R U . . .
C8 C 0.57147(14) 0.70651(10) 0.66280(13) 0.0225(3) Uani 1 1 d . . . . .
H8 H 0.526826 0.750709 0.693953 0.027 Uiso 1 1 calc R U . . .
C9 C 0.62365(13) 0.64955(10) 0.75534(13) 0.0220(3) Uani 1 1 d . . . . .
C10 C 0.43021(14) 0.71039(11) 0.49568(14) 0.0247(3) Uani 1 1 d . . . . .
H10A H 0.481986 0.727921 0.446596 0.030 Uiso 1 1 calc R U . . .
H10B H 0.401930 0.762336 0.526550 0.030 Uiso 1 1 calc R U . . .
C11 C 0.33204(14) 0.66086(11) 0.43226(13) 0.0230(3) Uani 1 1 d . . . . .
H11A H 0.360170 0.608878 0.401347 0.028 Uiso 1 1 calc R U . . .
H11B H 0.293062 0.696110 0.371859 0.028 Uiso 1 1 calc R U . . .
C12 C 0.16362(13) 0.73184(10) 0.54394(13) 0.0215(3) Uani 1 1 d . . . . .
C13 C 0.13551(18) 0.74724(13) 0.64504(15) 0.0363(4) Uani 1 1 d . . . . .
H13 H 0.154722 0.706814 0.701463 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0795(2) 0.82137(15) 0.66411(16) 0.0456(6) Uani 1 1 d . . . . .
H14 H 0.059244 0.830760 0.733023 0.055 Uiso 1 1 calc R U . . .
C15 C 0.05315(17) 0.88129(13) 0.58378(17) 0.0362(4) Uani 1 1 d . . . . .
H15 H 0.016317 0.932452 0.597604 0.043 Uiso 1 1 calc R U . . .
C16 C 0.08056(17) 0.86665(12) 0.48293(17) 0.0345(4) Uani 1 1 d . . . . .
H16 H 0.062183 0.907717 0.427162 0.041 Uiso 1 1 calc R U . . .
C17 C 0.13484(16) 0.79213(12) 0.46294(15) 0.0304(4) Uani 1 1 d . . . . .
H17 H 0.152526 0.782193 0.393117 0.036 Uiso 1 1 calc R U . . .
C18 C 0.12441(14) 0.57299(10) 0.43322(13) 0.0206(3) Uani 1 1 d . . . . .
C19 C 0.15417(15) 0.50477(12) 0.37279(15) 0.0288(4) Uani 1 1 d . . . . .
H19 H 0.231001 0.489817 0.377153 0.035 Uiso 1 1 calc R U . . .
C20 C 0.07159(17) 0.45882(13) 0.30638(15) 0.0337(4) Uani 1 1 d . . . . .
H20 H 0.092352 0.412984 0.264638 0.040 Uiso 1 1 calc R U . . .
C21 C -0.04085(16) 0.47917(12) 0.30037(14) 0.0313(4) Uani 1 1 d . . . . .
H21 H -0.096846 0.447511 0.254481 0.038 Uiso 1 1 calc R U . . .
C22 C -0.07140(15) 0.54553(12) 0.36118(14) 0.0272(4) Uani 1 1 d . . . . .
H22 H -0.148544 0.559085 0.357820 0.033 Uiso 1 1 calc R U . . .
C23 C 0.01066(14) 0.59262(11) 0.42743(13) 0.0230(3) Uani 1 1 d . . . . .
H23 H -0.010739 0.638357 0.468945 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5426(2) 0.44710(13) 0.86916(18) 0.0414(5) Uani 1 1 d . . . . .
H24A H 0.466644 0.462236 0.880051 0.062 Uiso 1 1 calc R U . . .
H24B H 0.580979 0.415715 0.932347 0.062 Uiso 1 1 calc R U . . .
H24C H 0.537903 0.411459 0.804473 0.062 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 2.2873(5) . ?
Fe1 Cl2 2.3384(5) . ?
Fe1 P1 2.6180(5) . ?
Fe1 N1 2.2242(14) . ?
Fe1 N2 2.1630(14) . ?
P1 C11 1.8408(17) . ?
P1 C12 1.8283(17) . ?
P1 C18 1.8244(17) . ?
N1 C1 1.347(2) . ?
N1 C9 1.350(2) . ?
N2 H2 1.0000 . ?
N2 C8 1.479(2) . ?
N2 C10 1.484(2) . ?
C1 C2 1.387(3) . ?
C1 C24 1.500(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 C5 1.511(3) . ?
C4 C9 1.393(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.515(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.526(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.515(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.523(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.390(2) . ?
C12 C17 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(2) . ?
C18 C23 1.398(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
Cl1 Fe1 Cl2 123.89(2) . . ?
Cl1 Fe1 P1 100.964(17) . . ?
Cl2 Fe1 P1 91.119(16) . . ?
N1 Fe1 Cl1 89.84(4) . . ?
N1 Fe1 Cl2 101.79(4) . . ?
N1 Fe1 P1 154.71(4) . . ?
N2 Fe1 Cl1 129.54(4) . . ?
N2 Fe1 Cl2 106.39(4) . . ?
N2 Fe1 P1 80.44(4) . . ?
N2 Fe1 N1 75.11(5) . . ?
C11 P1 Fe1 92.77(5) . . ?
C12 P1 Fe1 118.70(5) . . ?
C12 P1 C11 103.82(8) . . ?
C18 P1 Fe1 130.29(5) . . ?
C18 P1 C11 102.89(7) . . ?
C18 P1 C12 102.98(7) . . ?
C1 N1 Fe1 127.02(12) . . ?
C1 N1 C9 119.48(15) . . ?
C9 N1 Fe1 112.19(11) . . ?
Fe1 N2 H2 105.6 . . ?
C8 N2 Fe1 108.03(10) . . ?
C8 N2 H2 105.6 . . ?
C8 N2 C10 112.61(13) . . ?
C10 N2 Fe1 118.27(10) . . ?
C10 N2 H2 105.6 . . ?
N1 C1 C2 120.79(17) . . ?
N1 C1 C24 118.00(16) . . ?
C2 C1 C24 121.21(17) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.36(17) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.64(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.86(16) . . ?
C3 C4 C9 116.94(17) . . ?
C9 C4 C5 122.20(17) . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
C4 C5 C6 115.19(16) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C7 112.53(17) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C6 C7 C8 109.29(16) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
N2 C8 C7 115.52(14) . . ?
N2 C8 H8 107.0 . . ?
N2 C8 C9 109.72(13) . . ?
C7 C8 H8 107.0 . . ?
C9 C8 C7 110.13(14) . . ?
C9 C8 H8 107.0 . . ?
N1 C9 C4 122.74(16) . . ?
N1 C9 C8 116.81(14) . . ?
C4 C9 C8 120.43(15) . . ?
N2 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
N2 C10 C11 110.09(13) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
P1 C11 H11A 109.8 . . ?
P1 C11 H11B 109.8 . . ?
C10 C11 P1 109.58(11) . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 P1 118.37(13) . . ?
C17 C12 P1 122.99(13) . . ?
C17 C12 C13 118.62(16) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.43(18) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.41(19) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.67(18) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.15(18) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.71(17) . . ?
C16 C17 H17 119.6 . . ?
C19 C18 P1 119.75(13) . . ?
C19 C18 C23 118.98(16) . . ?
C23 C18 P1 121.21(13) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.02(17) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.61(17) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.88(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.09(17) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.39(16) . . ?
C22 C23 H23 119.8 . . ?
C1 C24 H24A 109.5 . . ?
C1 C24 H24B 109.5 . . ?
C1 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 C11 C10 -47.03(11) . . . . ?
Fe1 P1 C12 C13 -43.03(17) . . . . ?
Fe1 P1 C12 C17 138.78(14) . . . . ?
Fe1 P1 C18 C19 -51.93(16) . . . . ?
Fe1 P1 C18 C23 125.22(12) . . . . ?
Fe1 N1 C1 C2 -164.41(14) . . . . ?
Fe1 N1 C1 C24 15.3(2) . . . . ?
Fe1 N1 C9 C4 168.27(13) . . . . ?
Fe1 N1 C9 C8 -10.18(18) . . . . ?
Fe1 N2 C8 C7 168.08(13) . . . . ?
Fe1 N2 C8 C9 42.89(14) . . . . ?
Fe1 N2 C10 C11 -40.28(17) . . . . ?
P1 C12 C13 C14 -178.08(18) . . . . ?
P1 C12 C17 C16 179.05(15) . . . . ?
P1 C18 C19 C20 178.67(15) . . . . ?
P1 C18 C23 C22 -178.08(13) . . . . ?
N1 C1 C2 C3 -1.6(3) . . . . ?
N2 C8 C9 N1 -21.7(2) . . . . ?
N2 C8 C9 C4 159.79(15) . . . . ?
N2 C10 C11 P1 61.31(16) . . . . ?
C1 N1 C9 C4 0.4(2) . . . . ?
C1 N1 C9 C8 -178.06(15) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -177.69(19) . . . . ?
C2 C3 C4 C9 1.9(3) . . . . ?
C3 C4 C5 C6 -176.65(19) . . . . ?
C3 C4 C9 N1 -2.0(3) . . . . ?
C3 C4 C9 C8 176.35(16) . . . . ?
C4 C5 C6 C7 -31.7(3) . . . . ?
C5 C4 C9 N1 177.49(17) . . . . ?
C5 C4 C9 C8 -4.1(3) . . . . ?
C5 C6 C7 C8 59.6(2) . . . . ?
C6 C7 C8 N2 176.84(15) . . . . ?
C6 C7 C8 C9 -58.2(2) . . . . ?
C7 C8 C9 N1 -149.95(15) . . . . ?
C7 C8 C9 C4 31.6(2) . . . . ?
C8 N2 C10 C11 -167.49(13) . . . . ?
C9 N1 C1 C2 1.5(3) . . . . ?
C9 N1 C1 C24 -178.80(17) . . . . ?
C9 C4 C5 C6 3.8(3) . . . . ?
C10 N2 C8 C7 -59.46(19) . . . . ?
C10 N2 C8 C9 175.35(13) . . . . ?
C11 P1 C12 C13 -144.06(15) . . . . ?
C11 P1 C12 C17 37.76(17) . . . . ?
C11 P1 C18 C19 53.08(15) . . . . ?
C11 P1 C18 C23 -129.77(14) . . . . ?
C12 P1 C11 C10 73.44(13) . . . . ?
C12 P1 C18 C19 160.78(14) . . . . ?
C12 P1 C18 C23 -22.06(15) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C13 C12 C17 C16 0.9(3) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C12 -0.8(3) . . . . ?
C17 C12 C13 C14 0.2(3) . . . . ?
C18 P1 C11 C10 -179.49(11) . . . . ?
C18 P1 C12 C13 108.94(16) . . . . ?
C18 P1 C12 C17 -69.25(16) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C18 C23 C22 -0.9(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C21 C22 C23 C18 -0.2(3) . . . . ?
C23 C18 C19 C20 1.5(3) . . . . ?
C24 C1 C2 C3 178.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.413
_oxdiff_exptl_absorpt_empirical_full_min 0.844
