# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 2527971'
loop_
_audit_author_name
_audit_author_address
'Paul Boyle'
;Western University
Canada
;
_audit_update_record             
;
2026-02-02 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_audit_creation_date             2025-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H39 Cl Fe P2'
_chemical_formula_sum            'C20 H39 Cl Fe P2'
_chemical_formula_weight         432.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H38 Cl Fe P2'
_chemical_oxdiff_usercomment     '1310815 	LT-02-38'
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.0539(2)
_cell_length_b                   12.3788(2)
_cell_length_c                   22.5477(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2247.95(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16398
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      76.2480
_cell_measurement_theta_min      4.0610
_cell_oxdiff_angle_alpha         90.0035(12)
_cell_oxdiff_angle_beta          90.0010(13)
_cell_oxdiff_angle_gamma         89.9832(16)
_cell_oxdiff_length_a            8.05584(18)
_cell_oxdiff_length_b            12.3792(2)
_cell_oxdiff_length_c            22.5414(2)
_cell_oxdiff_measurement_reflns_used 16398
_cell_oxdiff_volume              2247.94(7)
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.351
_exptl_absorpt_coefficient_mu    7.798
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.118a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.0180
0 1 2 0.0172
2 1 -2 0.0682
-2 -1 2 0.0813
0 -1 2 0.0312
0 1 -2 0.0253
-1 0 -1 0.0773
-1 -1 1 0.0775
1 -1 0 0.0819
-2 1 2 0.0806
1 1 0 0.0603
0 -1 1 0.0305
0 0 1 0.0293

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 -1.0011 -1.9989 -0.0172 0.1806 -0.0356
-0.0002 1.0011 1.9989 0.0172 -0.1806 0.0356
2.0006 0.9995 -1.9984 -0.4133 -0.0396 -0.0901
-2.0006 -0.9995 1.9984 0.4133 0.0396 0.0901
-0.0002 -1.0004 1.9980 0.0416 0.0218 0.1787
0.0002 1.0004 -1.9980 -0.0416 -0.0218 -0.1787
-1.0001 0.0003 -0.9990 0.1712 0.0486 -0.0979
-1.0003 -1.0001 0.9990 0.2127 0.0704 0.0808
1.0002 -1.0012 -0.0007 -0.1737 0.0924 0.1159
-2.0005 1.0020 1.9993 0.3889 -0.1629 -0.0530
1.0002 1.0003 0.0002 -0.1980 -0.1101 -0.0272
-0.0001 -1.0006 0.9988 0.0269 0.0615 0.1251
-0.0001 0.0002 0.9992 0.0147 -0.0397 0.0536

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.198
_diffrn_reflns_theta_min         3.921
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 127.00   0.50    0.35    --   98.16  51.00-177.00   56
  2  ω     61.00  86.00   0.50    0.35    --   51.09  51.00-177.00   50
  3  ω    113.00 156.00   0.50    0.35    --   98.16  77.00   0.00   86
  4  ω     90.00 168.00   0.50    0.35    --   98.16  57.00  90.00  156
  5  ω    143.00 171.00   0.50    0.35    --   98.16  38.00 120.00   56
  6  ω    106.00 132.00   0.50    0.35    --   98.16  38.00 120.00   52
  7  ω     82.00 129.00   0.50    0.35    --  104.00  11.00  32.04   94
  8  ω    137.00 165.00   0.50    0.35    --  104.00  11.00  32.04   56
  9  ω     71.00 118.00   0.50    0.35    --  104.00  11.00   0.81   94
 10  ω     78.00 148.00   0.50    0.35    --  104.00  11.00 -64.65  140
 11  ω    141.00 167.00   0.50    0.35    --  104.00  11.00-117.76   52
 12  ω     70.00 125.00   0.50    0.35    --  104.00  10.00-171.01  110
 13  ω     70.00  99.00   0.50    0.35    --  104.00  11.00-117.76   58
 14  ω     73.00 102.00   0.50    0.35    --  104.00  11.00 -94.55   58
 15  ω     70.00 162.00   0.50    0.35    --  104.00  10.00 106.99  184
 16  ω    103.00 152.00   0.50    0.35    --  104.00  10.00 138.43   98
 17  ω     39.00  72.00   0.50    0.35    --  104.00 -81.00 118.18   66
 18  ω     82.00 109.00   0.50    0.35    --   98.16-125.00  60.00   54
 19  ω     81.00 107.00   0.50    0.35    --   98.16-125.00  30.00   52
 20  ω     31.00  68.00   0.50    0.35    --   98.16-125.00  60.00   74
 21  ω     76.00 101.00   0.50    0.35    --   51.09-125.00-180.00   50
 22  ω     23.00  50.00   0.50    0.35    --   51.09-125.00-180.00   54
 23  ω     30.00  55.00   0.50    0.35    --   98.16-125.00-180.00   50
 24  ω     75.00 101.00   0.50    0.35    --   98.16 -99.00-150.00   52
 25  ω     81.00 107.00   0.50    0.35    --   98.16-125.00-180.00   52
 26  ω     33.00  58.00   0.50    0.35    --   98.16 -99.00-120.00   50
 27  ω     67.00 100.00   0.50    0.35    --   98.16 -99.00 -90.00   66
 28  ω     73.00 102.00   0.50    0.35    --   98.16 -99.00-180.00   58
 29  ω     83.00 109.00   0.50    0.35    --   98.16-125.00 -60.00   52
 30  ω     73.00  99.00   0.50    0.35    --   98.16 -99.00 -60.00   52
 31  ω     44.00  69.00   0.50    0.35    --  104.00 -86.00 -33.75   50
 32  ω     71.00 103.00   0.50    0.35    --  104.00 -86.00 -33.75   64
 33  ω     74.00 100.00   0.50    0.35    --   98.16 -99.00  90.00   52
 34  ω     64.00 108.00   0.50    0.35    --   98.16-125.00 120.00   88
 35  ω     73.00 102.00   0.50    0.35    --   98.16 -99.00 120.00   58
 36  ω     53.00 107.00   0.50    0.35    --  104.00 -85.00  64.23  108
 37  ω     75.00 102.00   0.50    0.35    --  104.00 -85.00  32.32   54
 38  ω     40.00  72.00   0.50    0.35    --  104.00 -85.00  32.32   64
 39  ω     39.00  68.00   0.50    0.35    --  104.00 -85.00  16.56   58
 40  ω     82.00 108.00   0.50    0.35    --  104.00 -85.00  16.56   52
 41  ω     39.00  69.00   0.50    0.35    --  104.00 -84.00  -8.37   60
 42  ω     39.00  66.00   0.50    0.35    --  104.00 -83.00 -25.29   54
 43  ω     40.00  75.00   0.50    0.35    --  104.00 -84.00 -91.79   70
 44  ω     40.00  74.00   0.50    0.35    --  104.00 -85.00-126.93   68
 45  ω     39.00  69.00   0.50    0.35    --  104.00 -83.00-163.54   60
 46  ω     39.00  69.00   0.50    0.35    --  104.00 -83.00-138.27   60
 47  ω     80.00 106.00   0.50    0.35    --  104.00 -85.00-126.93   52
 48  ω     41.00  69.00   0.50    0.35    --  104.00 -82.00  -1.59   56
 49  ω     83.00 122.00   0.50    0.35    --  104.00 -83.00 139.07   78
 50  ω    103.00 129.00   0.50    0.35    --  104.00 -83.00 174.02   52
 51  ω     39.00  74.00   0.50    0.35    --  104.00 -83.00 174.02   70
 52  ω     39.00  77.00   0.50    0.35    --  104.00 -83.00 139.07   76
 53  ω     40.00  80.00   0.50    0.35    --  104.00 -82.00  69.20   80
 54  ω    106.00 131.00   0.50    0.35    --  104.00 -82.00  69.20   50
 55  ω     99.00 130.00   0.50    0.35    --  104.00 -82.00 -46.32   62
 56  ω     42.00  70.00   0.50    0.35    --  104.00 -82.00 -46.32   56
 57  ω    -21.00  39.00   0.50    0.35    --   51.09 -51.00  36.00  120
 58  ω     39.00  65.00   0.50    0.35    --  104.00 -80.00  70.18   52
 59  ω     41.00  71.00   0.50    0.35    --  104.00 -80.00 152.25   60
 60  ω     66.00  91.00   0.50    0.35    --  104.00 -79.00 107.02   50
 61  ω     38.00  64.00   0.50    0.35    --  104.00 -79.00 107.02   52
 62  ω     39.00  64.00   0.50    0.35    --  104.00 -80.00 -18.08   50
 63  ω     38.00  66.00   0.50    0.35    --  104.00 -79.00-107.58   56
 64  ω     39.00  79.00   0.50    0.35    --  104.00 -79.00-162.54   80
 65  ω     39.00  77.00   0.50    0.35    --  104.00 -79.00 -74.68   76
 66  ω     38.00  89.00   0.50    0.35    --  104.00 -79.00 -88.08  102
 67  ω     46.00  85.00   0.50    0.35    --  104.00 -79.00-126.77   78
 68  ω     39.00  65.00   0.50    0.35    --  104.00 -78.00-172.48   52
 69  ω     93.00 126.00   0.50    0.35    --  104.00 -79.00-107.58   66
 70  ω     45.00  70.00   0.50    0.35    --  104.00 -77.00  40.41   50
 71  ω     42.00  75.00   0.50    0.35    --  104.00 -79.00  80.40   66
 72  ω     25.00  57.00   0.50    0.35    --   98.16 -51.00  36.00   64
 73  ω     38.00  64.00   0.50    0.35    --  104.00 -78.00 -66.88   52
 74  ω    -37.00  -5.00   0.50    0.35    --    2.00 115.00 -40.40   64
 75  ω   -118.00 -45.00   0.50    0.35    --  -49.97 -51.00  36.00  146
 76  ω   -147.00-106.00   0.50    0.35    --  -74.90 -51.00  36.00   82
 77  ω    -42.00  -6.00   0.50    0.35    --  -74.90  38.00   0.00   72
 78  ω    -37.00  -1.00   0.50    0.35    --  -74.90  38.00 -60.00   72
 79  ω    -41.00  -2.00   0.50    0.35    --  -74.90  38.00 -90.00   78
 80  ω    -55.00  23.00   0.50    0.35    --  -49.97  51.00-177.00  156
 81  ω    -53.00  -8.00   0.50    0.35    --  -49.97  51.00-177.00   90
 82  ω    -33.00  -3.00   0.50    0.35    --  -74.90  51.00-177.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1858197000
_diffrn_orient_matrix_UB_12      -0.0121552000
_diffrn_orient_matrix_UB_13      0.0146950000
_diffrn_orient_matrix_UB_21      -0.0089193000
_diffrn_orient_matrix_UB_22      -0.1011266000
_diffrn_orient_matrix_UB_23      -0.0397061000
_diffrn_orient_matrix_UB_31      0.0442999000
_diffrn_orient_matrix_UB_32      -0.0715040000
_diffrn_orient_matrix_UB_33      0.0536501000
_diffrn_oxdiff_digest_hkl        
;
4343e2db469ce8f21bf3927f4d721b2656c3d8
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name sc26017.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                4592
_reflns_number_total             4719
_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 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 1814 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0049(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.046
_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)+(0.0301P)²+1.4907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C19 \\sim C18-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C18-C20 \\sim C18-C20A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
4. Others
 Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C18(H18C,H18D),
  C19(H19A,H19B), C19A(H19C,H19D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C),
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_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 0.44048(6) 0.63726(4) 0.34035(2) 0.02012(11) Uani 1 1 d . . . . .
Cl1 Cl 0.64173(10) 0.64966(6) 0.41420(3) 0.02976(17) Uani 1 1 d . . . . .
P1 P 0.30655(10) 0.50975(6) 0.38866(3) 0.02091(16) Uani 1 1 d . . . . .
P2 P 0.28611(11) 0.75023(6) 0.39099(3) 0.02524(18) Uani 1 1 d . . . . .
C1 C 0.7828(5) 0.5410(3) 0.28549(16) 0.0358(8) Uani 1 1 d . . . . .
H1A H 0.835544 0.571538 0.320876 0.054 Uiso 1 1 calc R U . . .
H1B H 0.854431 0.552799 0.250974 0.054 Uiso 1 1 calc R U . . .
H1C H 0.765642 0.463283 0.291180 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6190(4) 0.5948(2) 0.27550(13) 0.0254(7) Uani 1 1 d . . . . .
C3 C 0.4663(4) 0.5429(2) 0.26423(12) 0.0244(7) Uani 1 1 d . . . . .
H3 H 0.449953 0.466933 0.262217 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3408(4) 0.6223(3) 0.25637(12) 0.0271(6) Uani 1 1 d . . . . .
H4 H 0.226639 0.609241 0.248540 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4182(5) 0.7249(2) 0.26242(12) 0.0276(7) Uani 1 1 d . . . . .
H5 H 0.364402 0.792989 0.259112 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5885(5) 0.7085(3) 0.27419(13) 0.0281(7) Uani 1 1 d . . . . .
H6 H 0.668888 0.763603 0.280197 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4239(4) 0.4277(2) 0.44179(13) 0.0262(6) Uani 1 1 d . . . . .
H7A H 0.467927 0.475653 0.473194 0.031 Uiso 1 1 calc R U . . .
H7B H 0.346842 0.375927 0.460867 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5679(4) 0.3647(3) 0.41484(13) 0.0299(6) Uani 1 1 d . . . . .
H8A H 0.643764 0.415385 0.394373 0.036 Uiso 1 1 calc R U . . .
H8B H 0.524526 0.313243 0.385008 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6641(5) 0.3028(3) 0.46220(17) 0.0408(9) Uani 1 1 d . . . . .
H9A H 0.755114 0.262722 0.443529 0.061 Uiso 1 1 calc R U . . .
H9B H 0.589407 0.252038 0.482255 0.061 Uiso 1 1 calc R U . . .
H9C H 0.709486 0.353737 0.491228 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1952(4) 0.4080(2) 0.34480(13) 0.0259(6) Uani 1 1 d . . . . .
H10A H 0.130944 0.446255 0.313834 0.031 Uiso 1 1 calc R U . . .
H10B H 0.278856 0.362886 0.324243 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0772(5) 0.3328(3) 0.37739(15) 0.0385(8) Uani 1 1 d . . . . .
H11A H 0.138100 0.296053 0.409746 0.046 Uiso 1 1 calc R U . . .
H11B H -0.012902 0.376026 0.395550 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0018(6) 0.2487(3) 0.33678(18) 0.0481(10) Uani 1 1 d . . . . .
H12A H -0.054323 0.284636 0.303662 0.072 Uiso 1 1 calc R U . . .
H12B H -0.078703 0.205273 0.359009 0.072 Uiso 1 1 calc R U . . .
H12C H 0.089711 0.201641 0.321396 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1456(5) 0.5688(3) 0.43728(14) 0.0303(7) Uani 1 1 d . . . . .
H13A H 0.039514 0.575878 0.415465 0.036 Uiso 1 1 calc R U . . .
H13B H 0.127106 0.521871 0.472221 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2074(5) 0.6798(2) 0.45697(14) 0.0318(8) Uani 1 1 d . . . . .
H14A H 0.296884 0.671888 0.486746 0.038 Uiso 1 1 calc R U . . .
H14B H 0.115449 0.721464 0.475065 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3763(5) 0.8746(3) 0.42080(13) 0.0329(8) Uani 1 1 d . . . . .
H15A H 0.297610 0.907040 0.449452 0.039 Uiso 1 1 calc R U . . .
H15B H 0.479587 0.856732 0.442479 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4157(6) 0.9572(3) 0.37247(14) 0.0365(9) Uani 1 1 d . . . . .
H16A H 0.507239 0.929080 0.347556 0.044 Uiso 1 1 calc R U . . .
H16B H 0.316952 0.966008 0.346774 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4652(6) 1.0668(3) 0.39696(17) 0.0466(10) Uani 1 1 d . . . . .
H17A H 0.495145 1.114944 0.364151 0.070 Uiso 1 1 calc R U . . .
H17B H 0.560559 1.058431 0.423556 0.070 Uiso 1 1 calc R U . . .
H17C H 0.371764 1.097878 0.418991 0.070 Uiso 1 1 calc R U . . .
C18 C 0.0945(5) 0.7977(3) 0.35594(16) 0.0376(9) Uani 1 1 d D . . . .
H18A H 0.120233 0.823141 0.315340 0.045 Uiso 0.655(13) 1 calc R U P A 1
H18B H 0.016132 0.736427 0.352535 0.045 Uiso 0.655(13) 1 calc R U P A 1
H18C H 0.129078 0.842406 0.321688 0.045 Uiso 0.345(13) 1 calc R U P A 2
H18D H 0.039742 0.732878 0.339270 0.045 Uiso 0.345(13) 1 calc R U P A 2
C19 C 0.0087(11) 0.8914(7) 0.3911(4) 0.043(2) Uani 0.655(13) 1 d D . P A 1
H19A H -0.007696 0.868958 0.432869 0.052 Uiso 0.655(13) 1 calc R U P A 1
H19B H 0.081605 0.955809 0.390957 0.052 Uiso 0.655(13) 1 calc R U P A 1
C20 C -0.1559(10) 0.9201(7) 0.3643(5) 0.063(2) Uani 0.655(13) 1 d D . P A 1
H20A H -0.141086 0.936775 0.322175 0.094 Uiso 0.655(13) 1 calc R U P A 1
H20B H -0.201749 0.983363 0.384736 0.094 Uiso 0.655(13) 1 calc R U P A 1
H20C H -0.232365 0.859059 0.368587 0.094 Uiso 0.655(13) 1 calc R U P A 1
C19A C -0.042(2) 0.8622(13) 0.3882(9) 0.043(2) Uani 0.345(13) 1 d D . P A 2
H19C H -0.135664 0.813284 0.398077 0.052 Uiso 0.345(13) 1 calc R U P A 2
H19D H 0.002485 0.891591 0.425742 0.052 Uiso 0.345(13) 1 calc R U P A 2
C20A C -0.104(2) 0.9526(13) 0.3506(10) 0.063(2) Uani 0.345(13) 1 d D . P A 2
H20D H -0.126660 0.925904 0.310447 0.094 Uiso 0.345(13) 1 calc R U P A 2
H20E H -0.020468 1.009791 0.348889 0.094 Uiso 0.345(13) 1 calc R U P A 2
H20F H -0.207068 0.981541 0.367715 0.094 Uiso 0.345(13) 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 2.3289(8) . ?
Fe1 P1 2.2004(9) . ?
Fe1 P2 2.1920(9) . ?
Fe1 C2 2.117(3) . ?
Fe1 C3 2.087(3) . ?
Fe1 C4 2.065(3) . ?
Fe1 C5 2.073(3) . ?
Fe1 C6 2.103(3) . ?
P1 C7 1.833(3) . ?
P1 C10 1.836(3) . ?
P1 C13 1.848(3) . ?
P2 C14 1.837(3) . ?
P2 C15 1.830(3) . ?
P2 C18 1.830(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.495(5) . ?
C2 C3 1.411(5) . ?
C2 C6 1.429(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.421(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(5) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.528(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.519(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.567(8) . ?
C18 C19A 1.543(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.499(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.491(18) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 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
P1 Fe1 Cl1 91.97(3) . . ?
P2 Fe1 Cl1 88.87(3) . . ?
P2 Fe1 P1 85.51(3) . . ?
C2 Fe1 Cl1 92.15(9) . . ?
C2 Fe1 P1 119.80(9) . . ?
C2 Fe1 P2 154.60(9) . . ?
C3 Fe1 Cl1 123.76(10) . . ?
C3 Fe1 P1 93.11(9) . . ?
C3 Fe1 P2 147.36(10) . . ?
C3 Fe1 C2 39.22(13) . . ?
C3 Fe1 C6 66.12(12) . . ?
C4 Fe1 Cl1 158.77(10) . . ?
C4 Fe1 P1 101.48(9) . . ?
C4 Fe1 P2 108.32(9) . . ?
C4 Fe1 C2 66.95(13) . . ?
C4 Fe1 C3 40.03(12) . . ?
C4 Fe1 C5 40.20(13) . . ?
C4 Fe1 C6 66.90(13) . . ?
C5 Fe1 Cl1 129.19(11) . . ?
C5 Fe1 P1 138.82(11) . . ?
C5 Fe1 P2 93.34(9) . . ?
C5 Fe1 C2 66.63(13) . . ?
C5 Fe1 C3 66.72(11) . . ?
C5 Fe1 C6 39.50(14) . . ?
C6 Fe1 Cl1 94.88(10) . . ?
C6 Fe1 P1 158.41(9) . . ?
C6 Fe1 P2 115.03(9) . . ?
C6 Fe1 C2 39.59(12) . . ?
C7 P1 Fe1 117.93(12) . . ?
C7 P1 C10 102.91(14) . . ?
C7 P1 C13 101.13(15) . . ?
C10 P1 Fe1 117.71(10) . . ?
C10 P1 C13 104.39(16) . . ?
C13 P1 Fe1 110.72(10) . . ?
C14 P2 Fe1 108.36(11) . . ?
C15 P2 Fe1 120.19(13) . . ?
C15 P2 C14 103.80(14) . . ?
C15 P2 C18 102.88(17) . . ?
C18 P2 Fe1 117.26(12) . . ?
C18 P2 C14 102.18(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 Fe1 127.3(2) . . ?
C3 C2 Fe1 69.24(17) . . ?
C3 C2 C1 126.4(3) . . ?
C3 C2 C6 107.2(3) . . ?
C6 C2 Fe1 69.70(18) . . ?
C6 C2 C1 126.5(3) . . ?
Fe1 C3 H3 125.4 . . ?
C2 C3 Fe1 71.54(16) . . ?
C2 C3 H3 125.5 . . ?
C2 C3 C4 109.1(3) . . ?
C4 C3 Fe1 69.16(16) . . ?
C4 C3 H3 125.5 . . ?
Fe1 C4 H4 124.2 . . ?
C3 C4 Fe1 70.81(16) . . ?
C3 C4 H4 126.4 . . ?
C3 C4 C5 107.1(3) . . ?
C5 C4 Fe1 70.21(17) . . ?
C5 C4 H4 126.4 . . ?
Fe1 C5 H5 124.8 . . ?
C4 C5 Fe1 69.60(16) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 Fe1 71.41(17) . . ?
C6 C5 C4 108.4(3) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 125.9 . . ?
C2 C6 Fe1 70.71(18) . . ?
C2 C6 H6 125.9 . . ?
C5 C6 Fe1 69.09(17) . . ?
C5 C6 C2 108.2(3) . . ?
C5 C6 H6 125.9 . . ?
P1 C7 H7A 108.6 . . ?
P1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 P1 114.5(2) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.4(3) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 107.9 . . ?
P1 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C11 C10 P1 117.7(2) . . ?
C11 C10 H10A 107.9 . . ?
C11 C10 H10B 107.9 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.3(3) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 110.2 . . ?
P1 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 P1 107.5(2) . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
P2 C14 H14A 110.2 . . ?
P2 C14 H14B 110.2 . . ?
C13 C14 P2 107.7(2) . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
P2 C15 H15A 109.1 . . ?
P2 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 P2 112.5(2) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 113.2(3) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.0 . . ?
P2 C18 H18B 109.0 . . ?
P2 C18 H18C 106.2 . . ?
P2 C18 H18D 106.2 . . ?
H18A C18 H18B 107.8 . . ?
H18C C18 H18D 106.4 . . ?
C19 C18 P2 113.0(4) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C19A C18 P2 124.4(9) . . ?
C19A C18 H18C 106.2 . . ?
C19A C18 H18D 106.2 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.2(7) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19A H19C 109.4 . . ?
C18 C19A H19D 109.4 . . ?
H19C C19A H19D 108.0 . . ?
C20A C19A C18 111.1(14) . . ?
C20A C19A H19C 109.4 . . ?
C20A C19A H19D 109.4 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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 C7 C8 -60.3(3) . . . . ?
Fe1 P1 C10 C11 -168.9(2) . . . . ?
Fe1 P1 C13 C14 -30.7(2) . . . . ?
Fe1 P2 C14 C13 -45.3(3) . . . . ?
Fe1 P2 C15 C16 71.3(3) . . . . ?
Fe1 P2 C18 C19 -170.8(4) . . . . ?
Fe1 P2 C18 C19A 169.8(8) . . . . ?
Fe1 C2 C3 C4 59.19(19) . . . . ?
Fe1 C2 C6 C5 -59.1(2) . . . . ?
Fe1 C3 C4 C5 61.14(19) . . . . ?
Fe1 C4 C5 C6 61.2(2) . . . . ?
Fe1 C5 C6 C2 60.1(2) . . . . ?
P1 C7 C8 C9 177.3(2) . . . . ?
P1 C10 C11 C12 -176.5(3) . . . . ?
P1 C13 C14 P2 46.5(3) . . . . ?
P2 C15 C16 C17 171.0(3) . . . . ?
P2 C18 C19 C20 -174.3(8) . . . . ?
P2 C18 C19A C20A 137.3(14) . . . . ?
C1 C2 C3 Fe1 121.7(3) . . . . ?
C1 C2 C3 C4 -179.1(3) . . . . ?
C1 C2 C6 Fe1 -122.0(3) . . . . ?
C1 C2 C6 C5 178.9(3) . . . . ?
C2 C3 C4 Fe1 -60.7(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C2 C6 Fe1 59.3(2) . . . . ?
C3 C2 C6 C5 0.2(3) . . . . ?
C3 C4 C5 Fe1 -61.54(19) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 Fe1 -60.0(2) . . . . ?
C4 C5 C6 C2 0.1(3) . . . . ?
C6 C2 C3 Fe1 -59.6(2) . . . . ?
C6 C2 C3 C4 -0.4(3) . . . . ?
C7 P1 C10 C11 59.6(3) . . . . ?
C7 P1 C13 C14 95.1(2) . . . . ?
C10 P1 C7 C8 71.1(3) . . . . ?
C10 P1 C13 C14 -158.3(2) . . . . ?
C13 P1 C7 C8 178.9(2) . . . . ?
C13 P1 C10 C11 -45.7(3) . . . . ?
C14 P2 C15 C16 -167.4(3) . . . . ?
C14 P2 C18 C19 70.9(5) . . . . ?
C14 P2 C18 C19A 51.5(8) . . . . ?
C15 P2 C14 C13 -174.1(3) . . . . ?
C15 P2 C18 C19 -36.5(5) . . . . ?
C15 P2 C18 C19A -56.0(9) . . . . ?
C18 P2 C14 C13 79.2(3) . . . . ?
C18 P2 C15 C16 -61.2(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 1.789
_oxdiff_exptl_absorpt_empirical_full_min 0.752

####################################################################### 
# 
# 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_Complex_6
_database_code_depnum_ccdc_archive 'CCDC 2527972'
loop_
_audit_author_name
_audit_author_address
'Aiyireti Dilinaer'
;Western University 
Canada
;
_audit_update_record             
;
2026-02-02 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_audit_creation_date             2026-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H110 Fe2 P6, 2(C24 H20 B)'
_chemical_formula_sum            'C102 H150 B2 Fe2 P6'
_chemical_formula_weight         1695.35
_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'
B B 0.0090 0.0039 '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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.67270(10)
_cell_length_b                   17.46570(10)
_cell_length_c                   31.0204(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9574.94(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64050
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      76.6790
_cell_measurement_theta_min      2.8560
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.625
_exptl_absorpt_coefficient_mu    3.703
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.118a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            205319
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.927
_diffrn_reflns_theta_min         2.849
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_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                9765
_reflns_number_total             10077
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.107
_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)+(0.0523P)²+8.3343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C15(H15A,H15B), C25(H25A,H25B), C22(H22A,H22B),
 C19(H19A,H19B), C26(H26A,H26B), C2(H2A,H2B), C23(H23A,H23B), C16(H16A,H16B),
 C6(H6A,H6B), C14(H14A,H14B), C17(H17A,H17B), C3(H3A,H3B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C12(H12), C11(H11), C10(H10), C9(H9), C47(H47), C29(H29), C35(H35),
 C33(H33), C32(H32), C31(H31), C38(H38), C50(H50), C49(H49), C51(H51), C30(H30),
  C36(H36), C48(H48), C37(H37), C45(H45), C41(H41), C44(H44), C43(H43), C42(H42)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C18(H18A,H18B,
 H18C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C21(H21A,H21B,H21C)
;
_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 0.40448(2) 0.53171(2) 0.37706(2) 0.01647(8) Uani 1 1 d . . . . .
P2 P 0.32906(3) 0.43834(3) 0.39797(2) 0.01841(10) Uani 1 1 d . . . . .
P003 P 0.46232(3) 0.56101(3) 0.43823(2) 0.01977(11) Uani 1 1 d . . . . .
P1 P 0.48072(3) 0.43574(3) 0.35812(2) 0.02176(11) Uani 1 1 d . . . . .
C39 C 0.62521(11) 0.63891(11) 0.08842(7) 0.0239(4) Uani 1 1 d . . . . .
H39 H 0.652450 0.651414 0.113862 0.029 Uiso 1 1 calc R U . . .
C28 C 0.58023(11) 0.57534(11) 0.17758(6) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.43414(11) 0.60835(11) 0.32636(6) 0.0229(4) Uani 1 1 d . . . . .
C46 C 0.44586(11) 0.62659(11) 0.15112(6) 0.0231(4) Uani 1 1 d . . . . .
C34 C 0.55626(11) 0.59939(11) 0.09225(6) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.47850(10) 0.48728(11) 0.47985(6) 0.0208(4) Uani 1 1 d . . . . .
H1A H 0.428698 0.467024 0.488987 0.025 Uiso 1 1 calc R U . . .
H1B H 0.506723 0.444468 0.466477 0.025 Uiso 1 1 calc R U . . .
C12 C 0.36969(11) 0.56353(10) 0.31458(6) 0.0223(4) Uani 1 1 d . . . . .
H12 H 0.366828 0.529360 0.290809 0.027 Uiso 1 1 calc R U . . .
C11 C 0.31083(11) 0.57871(11) 0.34434(6) 0.0224(4) Uani 1 1 d . . . . .
H11 H 0.261362 0.557496 0.343451 0.027 Uiso 1 1 calc R U . . .
C10 C 0.33804(11) 0.63069(11) 0.37558(6) 0.0236(4) Uani 1 1 d . . . . .
H10 H 0.310928 0.649777 0.399745 0.028 Uiso 1 1 calc R U . . .
C9 C 0.41423(11) 0.64914(11) 0.36389(6) 0.0231(4) Uani 1 1 d . . . . .
H9 H 0.446339 0.683470 0.379047 0.028 Uiso 1 1 calc R U . . .
C47 C 0.41868(11) 0.62650(12) 0.19374(7) 0.0270(4) Uani 1 1 d . . . . .
H47 H 0.443971 0.595673 0.214457 0.032 Uiso 1 1 calc R U . . .
C5 C 0.42126(12) 0.63824(11) 0.47164(6) 0.0255(4) Uani 1 1 d . . . . .
H5A H 0.460275 0.655803 0.492290 0.031 Uiso 1 1 calc R U . . .
H5B H 0.408927 0.682002 0.452609 0.031 Uiso 1 1 calc R U . . .
C29 C 0.61280(11) 0.51048(12) 0.19663(6) 0.0239(4) Uani 1 1 d . . . . .
H29 H 0.598826 0.461370 0.186141 0.029 Uiso 1 1 calc R U . . .
C35 C 0.51975(12) 0.58341(13) 0.05283(7) 0.0307(4) Uani 1 1 d . . . . .
H35 H 0.472956 0.556665 0.053542 0.037 Uiso 1 1 calc R U . . .
C15 C 0.38484(11) 0.35534(11) 0.41486(6) 0.0219(4) Uani 1 1 d . . . . .
H15A H 0.405651 0.363983 0.444087 0.026 Uiso 1 1 calc R U . . .
H15B H 0.352424 0.309137 0.415706 0.026 Uiso 1 1 calc R U . . .
C25 C 0.26898(11) 0.40095(11) 0.35370(6) 0.0231(4) Uani 1 1 d . . . . .
H25A H 0.219186 0.426628 0.355843 0.028 Uiso 1 1 calc R U . . .
H25B H 0.292073 0.417560 0.326165 0.028 Uiso 1 1 calc R U . . .
C40 C 0.48971(12) 0.48247(12) 0.13164(7) 0.0258(4) Uani 1 1 d . . . . .
C33 C 0.60351(12) 0.64571(12) 0.19501(7) 0.0269(4) Uani 1 1 d . . . . .
H33 H 0.582905 0.691560 0.183451 0.032 Uiso 1 1 calc R U . . .
C32 C 0.65564(12) 0.65095(13) 0.22859(7) 0.0305(4) Uani 1 1 d . . . . .
H32 H 0.670147 0.699799 0.239229 0.037 Uiso 1 1 calc R U . . .
C31 C 0.68630(12) 0.58560(14) 0.24648(7) 0.0302(4) Uani 1 1 d . . . . .
H31 H 0.721566 0.589050 0.269512 0.036 Uiso 1 1 calc R U . . .
C38 C 0.65506(12) 0.66043(12) 0.04863(7) 0.0289(4) Uani 1 1 d . . . . .
H38 H 0.701878 0.687076 0.047478 0.035 Uiso 1 1 calc R U . . .
C22 C 0.26216(11) 0.45427(11) 0.44228(6) 0.0242(4) Uani 1 1 d . . . . .
H22A H 0.291351 0.472103 0.467600 0.029 Uiso 1 1 calc R U . . .
H22B H 0.227985 0.496564 0.433758 0.029 Uiso 1 1 calc R U . . .
C50 C 0.34311(12) 0.71606(13) 0.13517(7) 0.0321(5) Uani 1 1 d . . . . .
H50 H 0.317045 0.746426 0.114551 0.038 Uiso 1 1 calc R U . . .
C49 C 0.31834(12) 0.71453(13) 0.17763(8) 0.0335(5) Uani 1 1 d . . . . .
H49 H 0.275853 0.744011 0.186363 0.040 Uiso 1 1 calc R U . . .
C19 C 0.58275(11) 0.42986(13) 0.37017(7) 0.0297(4) Uani 1 1 d . . . . .
H19A H 0.589648 0.438177 0.401496 0.036 Uiso 1 1 calc R U . . .
H19B H 0.599959 0.377151 0.363706 0.036 Uiso 1 1 calc R U . . .
C51 C 0.40588(11) 0.67340(13) 0.12260(7) 0.0279(4) Uani 1 1 d . . . . .
H51 H 0.422170 0.676239 0.093462 0.033 Uiso 1 1 calc R U . . .
C26 C 0.25433(13) 0.31482(11) 0.35036(7) 0.0288(4) Uani 1 1 d . . . . .
H26A H 0.302985 0.287567 0.346549 0.035 Uiso 1 1 calc R U . . .
H26B H 0.230741 0.296382 0.377377 0.035 Uiso 1 1 calc R U . . .
C2 C 0.55949(12) 0.59702(13) 0.42841(7) 0.0292(4) Uani 1 1 d . . . . .
H2A H 0.594258 0.553246 0.432747 0.035 Uiso 1 1 calc R U . . .
H2B H 0.562444 0.610857 0.397509 0.035 Uiso 1 1 calc R U . . .
C30 C 0.66491(12) 0.51497(13) 0.23036(6) 0.0275(4) Uani 1 1 d . . . . .
H30 H 0.685704 0.469486 0.242262 0.033 Uiso 1 1 calc R U . . .
C23 C 0.21317(12) 0.38701(12) 0.45663(7) 0.0309(4) Uani 1 1 d . . . . .
H23A H 0.246134 0.344572 0.466383 0.037 Uiso 1 1 calc R U . . .
H23B H 0.182966 0.368437 0.431873 0.037 Uiso 1 1 calc R U . . .
C16 C 0.47759(13) 0.41055(12) 0.30056(7) 0.0298(4) Uani 1 1 d . . . . .
H16A H 0.424632 0.397626 0.293115 0.036 Uiso 1 1 calc R U . . .
H16B H 0.491471 0.456630 0.283749 0.036 Uiso 1 1 calc R U . . .
C6 C 0.35013(12) 0.61673(12) 0.49701(7) 0.0282(4) Uani 1 1 d . . . . .
H6A H 0.308618 0.604917 0.476637 0.034 Uiso 1 1 calc R U . . .
H6B H 0.360266 0.570211 0.514305 0.034 Uiso 1 1 calc R U . . .
C36 C 0.54885(13) 0.60488(14) 0.01303(7) 0.0348(5) Uani 1 1 d . . . . .
H36 H 0.521886 0.593153 -0.012629 0.042 Uiso 1 1 calc R U . . .
C48 C 0.35673(12) 0.66923(13) 0.20699(7) 0.0309(4) Uani 1 1 d . . . . .
H48 H 0.340663 0.667406 0.236200 0.037 Uiso 1 1 calc R U . . .
C27 C 0.20228(13) 0.29710(13) 0.31237(7) 0.0340(5) Uani 1 1 d . . . . .
H27A H 0.224106 0.318265 0.285891 0.051 Uiso 1 1 calc R U . . .
H27B H 0.152508 0.320134 0.317459 0.051 Uiso 1 1 calc R U . . .
H27C H 0.196806 0.241514 0.309390 0.051 Uiso 1 1 calc R U . . .
C14 C 0.44901(13) 0.34392(12) 0.38279(8) 0.0329(5) Uani 1 1 d . . . . .
H14A H 0.432000 0.308772 0.359707 0.039 Uiso 1 1 calc R U . . .
H14B H 0.492353 0.319624 0.397686 0.039 Uiso 1 1 calc R U . . .
C37 C 0.61720(13) 0.64337(13) 0.01081(7) 0.0333(5) Uani 1 1 d . . . . .
H37 H 0.637796 0.657849 -0.016283 0.040 Uiso 1 1 calc R U . . .
C45 C 0.53651(13) 0.42879(12) 0.11093(7) 0.0310(4) Uani 1 1 d . . . . .
H45 H 0.583415 0.445911 0.099494 0.037 Uiso 1 1 calc R U . . .
C17 C 0.52821(13) 0.34437(13) 0.28565(7) 0.0341(5) Uani 1 1 d . . . . .
H17A H 0.581864 0.360571 0.286585 0.041 Uiso 1 1 calc R U . . .
H17B H 0.521976 0.300294 0.305401 0.041 Uiso 1 1 calc R U . . .
C41 C 0.42142(13) 0.45324(13) 0.14718(10) 0.0402(6) Uani 1 1 d . . . . .
H41 H 0.387197 0.486995 0.161192 0.048 Uiso 1 1 calc R U . . .
C3 C 0.59203(13) 0.66430(14) 0.45375(8) 0.0362(5) Uani 1 1 d . . . . .
H3A H 0.592654 0.652004 0.484903 0.043 Uiso 1 1 calc R U . . .
H3B H 0.560094 0.710241 0.449451 0.043 Uiso 1 1 calc R U . . .
C13 C 0.50560(14) 0.62151(13) 0.30170(8) 0.0354(5) Uani 1 1 d . . . . .
H13A H 0.544120 0.642891 0.320976 0.053 Uiso 1 1 calc R U . . .
H13B H 0.495903 0.657478 0.278087 0.053 Uiso 1 1 calc R U . . .
H13C H 0.523652 0.572803 0.289859 0.053 Uiso 1 1 calc R U . . .
C24 C 0.16008(14) 0.41004(15) 0.49322(8) 0.0418(6) Uani 1 1 d . . . . .
H24A H 0.126829 0.451457 0.483464 0.063 Uiso 1 1 calc R U . . .
H24B H 0.189935 0.427609 0.517941 0.063 Uiso 1 1 calc R U . . .
H24C H 0.129398 0.365824 0.501759 0.063 Uiso 1 1 calc R U . . .
B1 B 0.51825(12) 0.57151(13) 0.13792(7) 0.0225(4) Uani 1 1 d . . . . .
C44 C 0.51775(15) 0.35217(13) 0.10633(8) 0.0376(5) Uani 1 1 d . . . . .
H44 H 0.551341 0.318160 0.092013 0.045 Uiso 1 1 calc R U . . .
C20 C 0.63423(13) 0.48554(15) 0.34623(8) 0.0385(5) Uani 1 1 d . . . . .
H20A H 0.630608 0.475860 0.314849 0.046 Uiso 1 1 calc R U . . .
H20B H 0.617120 0.538626 0.351704 0.046 Uiso 1 1 calc R U . . .
C18 C 0.50766(16) 0.32028(14) 0.23996(8) 0.0430(6) Uani 1 1 d . . . . .
H18A H 0.511318 0.364609 0.220709 0.064 Uiso 1 1 calc R U . . .
H18B H 0.455811 0.300404 0.239542 0.064 Uiso 1 1 calc R U . . .
H18C H 0.542637 0.280316 0.230229 0.064 Uiso 1 1 calc R U . . .
C7 C 0.32570(14) 0.68143(14) 0.52678(8) 0.0381(5) Uani 1 1 d . . . . .
H7A H 0.312067 0.726381 0.509537 0.057 Uiso 1 1 calc R U . . .
H7B H 0.367451 0.694563 0.546211 0.057 Uiso 1 1 calc R U . . .
H7C H 0.281842 0.665018 0.543761 0.057 Uiso 1 1 calc R U . . .
C43 C 0.44976(15) 0.32541(14) 0.12271(9) 0.0433(6) Uani 1 1 d . . . . .
H43 H 0.436590 0.272882 0.120098 0.052 Uiso 1 1 calc R U . . .
C42 C 0.40149(14) 0.37606(15) 0.14287(12) 0.0519(7) Uani 1 1 d . . . . .
H42 H 0.354448 0.358479 0.153890 0.062 Uiso 1 1 calc R U . . .
C4 C 0.67281(14) 0.68033(15) 0.43802(10) 0.0470(6) Uani 1 1 d . . . . .
H4A H 0.672042 0.690688 0.406969 0.070 Uiso 1 1 calc R U . . .
H4B H 0.704781 0.635624 0.443744 0.070 Uiso 1 1 calc R U . . .
H4C H 0.693208 0.724907 0.453282 0.070 Uiso 1 1 calc R U . . .
C21 C 0.71591(17) 0.4771(3) 0.36047(17) 0.0915(15) Uani 1 1 d . . . . .
H21A H 0.746659 0.517091 0.346873 0.137 Uiso 1 1 calc R U . . .
H21B H 0.734888 0.426673 0.351856 0.137 Uiso 1 1 calc R U . . .
H21C H 0.718963 0.482182 0.391886 0.137 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.2037(5) . ?
Fe1 P003 2.2151(5) . ?
Fe1 P1 2.2293(5) . ?
Fe1 C8 2.1309(18) . ?
Fe1 C12 2.1081(18) . ?
Fe1 C11 2.1079(18) . ?
Fe1 C10 2.0905(19) . ?
Fe1 C9 2.0984(19) . ?
P2 C15 1.8296(19) . ?
P2 C25 1.8547(19) . ?
P2 C22 1.834(2) . ?
P003 C1 1.8460(19) . ?
P003 C5 1.849(2) . ?
P003 C2 1.854(2) . ?
P1 C19 1.844(2) . ?
P1 C16 1.840(2) . ?
P1 C14 1.863(2) . ?
C39 H39 0.9500 . ?
C39 C34 1.405(3) . ?
C39 C38 1.394(3) . ?
C28 C29 1.401(3) . ?
C28 C33 1.404(3) . ?
C28 B1 1.649(3) . ?
C8 C12 1.429(3) . ?
C8 C9 1.410(3) . ?
C8 C13 1.494(3) . ?
C46 C47 1.407(3) . ?
C46 C51 1.396(3) . ?
C46 B1 1.652(3) . ?
C34 C35 1.410(3) . ?
C34 B1 1.642(3) . ?
C1 C1 1.529(3) 5_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.416(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.412(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.431(3) . ?
C9 H9 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.387(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.530(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.522(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.530(3) . ?
C40 C45 1.406(3) . ?
C40 C41 1.396(3) . ?
C40 B1 1.647(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.380(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(3) . ?
C50 C51 1.392(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.384(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(3) . ?
C51 H51 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.526(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(3) . ?
C30 H30 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.527(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.533(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.522(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C48 H48 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C37 H37 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.386(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.535(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.386(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.379(4) . ?
C42 H42 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
P2 Fe1 P003 101.42(2) . . ?
P2 Fe1 P1 83.49(2) . . ?
P003 Fe1 P1 96.92(2) . . ?
C8 Fe1 P2 146.18(6) . . ?
C8 Fe1 P003 111.94(6) . . ?
C8 Fe1 P1 97.42(6) . . ?
C12 Fe1 P2 106.81(6) . . ?
C12 Fe1 P003 149.45(5) . . ?
C12 Fe1 P1 97.60(6) . . ?
C12 Fe1 C8 39.41(7) . . ?
C11 Fe1 P2 87.42(5) . . ?
C11 Fe1 P003 133.21(6) . . ?
C11 Fe1 P1 129.83(6) . . ?
C11 Fe1 C8 65.98(7) . . ?
C11 Fe1 C12 39.25(8) . . ?
C10 Fe1 P2 106.18(6) . . ?
C10 Fe1 P003 94.99(6) . . ?
C10 Fe1 P1 162.85(6) . . ?
C10 Fe1 C8 66.57(8) . . ?
C10 Fe1 C12 66.29(7) . . ?
C10 Fe1 C11 39.31(7) . . ?
C10 Fe1 C9 39.96(8) . . ?
C9 Fe1 P2 146.12(6) . . ?
C9 Fe1 P003 84.43(6) . . ?
C9 Fe1 P1 129.34(6) . . ?
C9 Fe1 C8 38.93(8) . . ?
C9 Fe1 C12 65.62(7) . . ?
C9 Fe1 C11 65.80(7) . . ?
C15 P2 Fe1 110.16(6) . . ?
C15 P2 C25 103.98(9) . . ?
C15 P2 C22 104.65(9) . . ?
C25 P2 Fe1 112.89(6) . . ?
C22 P2 Fe1 119.87(7) . . ?
C22 P2 C25 103.84(9) . . ?
C1 P003 Fe1 120.63(6) . . ?
C1 P003 C5 100.23(9) . . ?
C1 P003 C2 102.00(9) . . ?
C5 P003 Fe1 117.87(7) . . ?
C5 P003 C2 102.01(10) . . ?
C2 P003 Fe1 111.42(7) . . ?
C19 P1 Fe1 125.40(8) . . ?
C19 P1 C14 99.37(10) . . ?
C16 P1 Fe1 114.67(7) . . ?
C16 P1 C19 102.28(10) . . ?
C16 P1 C14 100.59(11) . . ?
C14 P1 Fe1 110.93(7) . . ?
C34 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C38 C39 C34 122.37(19) . . ?
C29 C28 C33 115.14(18) . . ?
C29 C28 B1 123.69(17) . . ?
C33 C28 B1 121.16(18) . . ?
C12 C8 Fe1 69.43(10) . . ?
C12 C8 C13 128.82(19) . . ?
C9 C8 Fe1 69.29(11) . . ?
C9 C8 C12 106.80(17) . . ?
C9 C8 C13 123.78(18) . . ?
C13 C8 Fe1 133.03(15) . . ?
C47 C46 B1 119.78(17) . . ?
C51 C46 C47 115.04(18) . . ?
C51 C46 B1 125.15(18) . . ?
C39 C34 C35 114.87(18) . . ?
C39 C34 B1 124.99(17) . . ?
C35 C34 B1 120.14(17) . . ?
P003 C1 H1A 108.2 . . ?
P003 C1 H1B 108.2 . . ?
C1 C1 P003 116.50(18) 5_666 . ?
C1 C1 H1A 108.2 5_666 . ?
C1 C1 H1B 108.2 5_666 . ?
H1A C1 H1B 107.3 . . ?
Fe1 C12 H12 124.3 . . ?
C8 C12 Fe1 71.16(10) . . ?
C8 C12 H12 125.8 . . ?
C11 C12 Fe1 70.37(11) . . ?
C11 C12 C8 108.43(17) . . ?
C11 C12 H12 125.8 . . ?
Fe1 C11 H11 125.8 . . ?
C12 C11 Fe1 70.38(11) . . ?
C12 C11 H11 125.7 . . ?
C10 C11 Fe1 69.68(11) . . ?
C10 C11 C12 108.53(17) . . ?
C10 C11 H11 125.7 . . ?
Fe1 C10 H10 123.8 . . ?
C11 C10 Fe1 71.01(11) . . ?
C11 C10 H10 126.5 . . ?
C11 C10 C9 106.93(17) . . ?
C9 C10 Fe1 70.32(11) . . ?
C9 C10 H10 126.5 . . ?
Fe1 C9 H9 124.7 . . ?
C8 C9 Fe1 71.78(11) . . ?
C8 C9 C10 109.28(17) . . ?
C8 C9 H9 125.4 . . ?
C10 C9 Fe1 69.72(11) . . ?
C10 C9 H9 125.4 . . ?
C46 C47 H47 118.4 . . ?
C48 C47 C46 123.2(2) . . ?
C48 C47 H47 118.4 . . ?
P003 C5 H5A 108.4 . . ?
P003 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 P003 115.57(14) . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.78(19) . . ?
C30 C29 H29 118.6 . . ?
C34 C35 H35 118.4 . . ?
C36 C35 C34 123.2(2) . . ?
C36 C35 H35 118.4 . . ?
P2 C15 H15A 110.0 . . ?
P2 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C14 C15 P2 108.56(13) . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
P2 C25 H25A 107.4 . . ?
P2 C25 H25B 107.4 . . ?
H25A C25 H25B 107.0 . . ?
C26 C25 P2 119.56(14) . . ?
C26 C25 H25A 107.4 . . ?
C26 C25 H25B 107.4 . . ?
C45 C40 B1 120.25(19) . . ?
C41 C40 C45 115.0(2) . . ?
C41 C40 B1 124.71(19) . . ?
C28 C33 H33 118.7 . . ?
C32 C33 C28 122.6(2) . . ?
C32 C33 H33 118.7 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C32 C31 H31 120.5 . . ?
C32 C31 C30 119.00(19) . . ?
C30 C31 H31 120.5 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38 119.7 . . ?
P2 C22 H22A 107.8 . . ?
P2 C22 H22B 107.8 . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 P2 117.88(14) . . ?
C23 C22 H22A 107.8 . . ?
C23 C22 H22B 107.8 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(2) . . ?
C51 C50 H50 119.8 . . ?
C50 C49 H49 120.6 . . ?
C48 C49 C50 118.7(2) . . ?
C48 C49 H49 120.6 . . ?
P1 C19 H19A 108.1 . . ?
P1 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 P1 116.69(16) . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C46 C51 H51 118.7 . . ?
C50 C51 C46 122.63(19) . . ?
C50 C51 H51 118.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.72(17) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
P003 C2 H2A 106.9 . . ?
P003 C2 H2B 106.9 . . ?
H2A C2 H2B 106.7 . . ?
C3 C2 P003 121.71(16) . . ?
C3 C2 H2A 106.9 . . ?
C3 C2 H2B 106.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.27(19) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
P1 C16 H16A 108.0 . . ?
P1 C16 H16B 108.0 . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 P1 117.10(16) . . ?
C17 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.28(18) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(2) . . ?
C49 C48 H48 120.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P1 C14 H14A 109.1 . . ?
P1 C14 H14B 109.1 . . ?
C15 C14 P1 112.32(14) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C38 C37 C36 119.0(2) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C40 C45 H45 118.3 . . ?
C44 C45 C40 123.4(2) . . ?
C44 C45 H45 118.3 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C16 110.5(2) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.5(2) . . ?
C42 C41 H41 118.8 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C2 C3 C4 109.1(2) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 B1 C46 107.81(16) . . ?
C34 B1 C28 111.10(16) . . ?
C34 B1 C46 110.98(16) . . ?
C34 B1 C40 107.66(16) . . ?
C40 B1 C28 109.27(16) . . ?
C40 B1 C46 110.01(16) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.7(2) . . ?
C43 C44 H44 120.2 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.4(2) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C44 C43 H43 120.5 . . ?
C42 C43 C44 119.1(2) . . ?
C42 C43 H43 120.5 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(2) . . ?
C43 C42 H42 119.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P2 C15 C14 -42.53(15) . . . . ?
Fe1 P2 C25 C26 140.48(15) . . . . ?
Fe1 P2 C22 C23 -177.83(13) . . . . ?
Fe1 P003 C1 C1 177.79(15) . . . 5_666 ?
Fe1 P003 C5 C6 75.70(15) . . . . ?
Fe1 P003 C2 C3 139.36(16) . . . . ?
Fe1 P1 C19 C20 -69.9(2) . . . . ?
Fe1 P1 C16 C17 -179.38(14) . . . . ?
Fe1 P1 C14 C15 -7.37(19) . . . . ?
Fe1 C8 C12 C11 60.80(13) . . . . ?
Fe1 C8 C9 C10 -59.88(13) . . . . ?
Fe1 C12 C11 C10 59.45(13) . . . . ?
Fe1 C11 C10 C9 61.51(13) . . . . ?
Fe1 C10 C9 C8 61.15(13) . . . . ?
P2 C15 C14 P1 30.14(19) . . . . ?
P2 C25 C26 C27 178.71(15) . . . . ?
P2 C22 C23 C24 -179.22(16) . . . . ?
P003 C5 C6 C7 174.22(15) . . . . ?
P003 C2 C3 C4 -179.69(17) . . . . ?
P1 C19 C20 C21 177.5(3) . . . . ?
P1 C16 C17 C18 168.57(16) . . . . ?
C39 C34 C35 C36 -0.2(3) . . . . ?
C39 C34 B1 C28 -14.7(3) . . . . ?
C39 C34 B1 C46 105.2(2) . . . . ?
C39 C34 B1 C40 -134.33(19) . . . . ?
C39 C38 C37 C36 0.3(3) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C28 C33 C32 C31 -0.6(3) . . . . ?
C8 C12 C11 Fe1 -61.29(13) . . . . ?
C8 C12 C11 C10 -1.8(2) . . . . ?
C46 C47 C48 C49 0.3(3) . . . . ?
C34 C39 C38 C37 0.0(3) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C1 P003 C5 C6 -57.23(16) . . . . ?
C1 P003 C2 C3 -90.63(19) . . . . ?
C12 C8 C9 Fe1 59.58(12) . . . . ?
C12 C8 C9 C10 -0.3(2) . . . . ?
C12 C11 C10 Fe1 -59.89(13) . . . . ?
C12 C11 C10 C9 1.6(2) . . . . ?
C11 C10 C9 Fe1 -61.96(13) . . . . ?
C11 C10 C9 C8 -0.8(2) . . . . ?
C9 C8 C12 Fe1 -59.48(13) . . . . ?
C9 C8 C12 C11 1.3(2) . . . . ?
C47 C46 C51 C50 -0.9(3) . . . . ?
C47 C46 B1 C28 -40.7(2) . . . . ?
C47 C46 B1 C34 -162.59(17) . . . . ?
C47 C46 B1 C40 78.4(2) . . . . ?
C5 P003 C1 C1 -51.0(2) . . . 5_666 ?
C5 P003 C2 C3 12.7(2) . . . . ?
C29 C28 C33 C32 0.5(3) . . . . ?
C29 C28 B1 C46 130.51(19) . . . . ?
C29 C28 B1 C34 -107.7(2) . . . . ?
C29 C28 B1 C40 11.0(3) . . . . ?
C35 C34 B1 C28 164.69(18) . . . . ?
C35 C34 B1 C46 -75.4(2) . . . . ?
C35 C34 B1 C40 45.1(2) . . . . ?
C35 C36 C37 C38 -0.6(3) . . . . ?
C15 P2 C25 C26 21.10(18) . . . . ?
C15 P2 C22 C23 -53.71(18) . . . . ?
C25 P2 C15 C14 78.69(16) . . . . ?
C25 P2 C22 C23 55.05(17) . . . . ?
C40 C45 C44 C43 -0.1(4) . . . . ?
C40 C41 C42 C43 0.0(5) . . . . ?
C33 C28 C29 C30 -0.3(3) . . . . ?
C33 C28 B1 C46 -48.8(2) . . . . ?
C33 C28 B1 C34 73.0(2) . . . . ?
C33 C28 B1 C40 -168.36(18) . . . . ?
C33 C32 C31 C30 0.5(3) . . . . ?
C32 C31 C30 C29 -0.3(3) . . . . ?
C38 C39 C34 C35 -0.1(3) . . . . ?
C38 C39 C34 B1 179.32(18) . . . . ?
C22 P2 C15 C14 -172.65(14) . . . . ?
C22 P2 C25 C26 -88.15(17) . . . . ?
C50 C49 C48 C47 0.0(3) . . . . ?
C49 C50 C51 C46 1.2(3) . . . . ?
C19 P1 C16 C17 41.81(19) . . . . ?
C19 P1 C14 C15 126.40(17) . . . . ?
C51 C46 C47 C48 0.1(3) . . . . ?
C51 C46 B1 C28 141.48(19) . . . . ?
C51 C46 B1 C34 19.6(3) . . . . ?
C51 C46 B1 C40 -99.4(2) . . . . ?
C51 C50 C49 C48 -0.7(3) . . . . ?
C2 P003 C1 C1 53.8(2) . . . 5_666 ?
C2 P003 C5 C6 -161.97(15) . . . . ?
C16 P1 C19 C20 62.9(2) . . . . ?
C16 P1 C14 C15 -129.11(17) . . . . ?
C14 P1 C19 C20 165.98(18) . . . . ?
C14 P1 C16 C17 -60.32(19) . . . . ?
C45 C40 C41 C42 0.7(4) . . . . ?
C45 C40 B1 C28 -76.6(2) . . . . ?
C45 C40 B1 C46 165.23(18) . . . . ?
C45 C40 B1 C34 44.2(2) . . . . ?
C45 C44 C43 C42 0.8(4) . . . . ?
C41 C40 C45 C44 -0.7(3) . . . . ?
C41 C40 B1 C28 100.7(2) . . . . ?
C41 C40 B1 C46 -17.5(3) . . . . ?
C41 C40 B1 C34 -138.6(2) . . . . ?
C13 C8 C12 Fe1 129.3(2) . . . . ?
C13 C8 C12 C11 -169.89(19) . . . . ?
C13 C8 C9 Fe1 -128.67(19) . . . . ?
C13 C8 C9 C10 171.45(18) . . . . ?
B1 C28 C29 C30 -179.64(18) . . . . ?
B1 C28 C33 C32 179.85(18) . . . . ?
B1 C46 C47 C48 -177.88(19) . . . . ?
B1 C46 C51 C50 177.05(19) . . . . ?
B1 C34 C35 C36 -179.6(2) . . . . ?
B1 C40 C45 C44 176.8(2) . . . . ?
B1 C40 C41 C42 -176.7(2) . . . . ?
C44 C43 C42 C41 -0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




