# Electronic Supplementary Material (ESI) for ChemComm.
# 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_adw_13
_database_code_depnum_ccdc_archive 'CCDC 2260204'
loop_
_audit_author_name
_audit_author_address
'Laura Grose '
;The University of Manchester 
United Kingdom
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(eta3-H2iprDPB)Fe(eta3-H2Bpin)]'
_chemical_formula_moiety         'C30 H52 B2 Fe O2 P2'
_chemical_formula_sum            'C30 H52 B2 Fe O2 P2'
_chemical_formula_weight         584.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe B P2 H C'
_chemical_oxdiff_usercomment     pink
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   9.6026(3)
_cell_length_b                   10.9986(3)
_cell_length_c                   29.9514(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.869(3)
_cell_angle_gamma                90
_cell_volume                     3151.93(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10148
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      28.9080
_cell_measurement_theta_min      2.8120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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 reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 2 -36 0.1115
11 -2 22 0.1180
3 15 4 0.1852
0 -15 15 0.1498
8 -9 23 0.1105
10 -6 19 0.1150
3 -4 38 0.1018
4 -6 -38 0.1108
-11 -7 18 0.1279
-4 -14 16 0.1455
-12 1 20 0.1066
5 0 -41 0.0800
10 3 24 0.1248
8 10 -24 0.1407
4 -14 -18 0.1655
-10 9 18 0.1839

_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method 
'slow evaporation from diethyl ether at room temperature'
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.228
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
-5.8394 1.7742 -36.0601 0.0049 0.0232 0.9997
10.8418 -1.8489 21.7908 -0.2145 0.3958 -0.8929
3.3976 14.8939 4.1847 0.8175 0.5624 -0.1238
0.0082 -14.5458 14.5683 -0.7544 -0.5187 -0.4022
7.6929 -8.6108 23.4845 -0.5261 0.0140 -0.8503
10.3243 -5.8993 19.2591 -0.4550 0.2792 -0.8456
3.2240 -4.0311 38.4756 -0.0615 -0.2592 -0.9639
3.9237 -5.8361 -38.0647 -0.6734 0.4119 0.6139
-11.1419 -6.7924 18.2055 -0.0258 -0.9997 0.0038
-4.4148 -13.5862 16.0924 -0.5882 -0.7669 -0.2566
-12.3385 1.1227 20.3999 0.4768 -0.8773 0.0551
4.8667 0.2626 -40.5347 -0.3553 0.6528 0.6690
10.1452 3.3316 23.6256 0.1150 0.4775 -0.8711
8.0702 9.6169 -23.5938 0.2257 0.9422 0.2475
3.9549 -13.5350 -17.5542 -0.9912 0.0255 0.1297
-10.1126 8.6867 17.8594 0.8506 -0.5209 0.0714

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26248
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.132
_diffrn_reflns_theta_min         2.290
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00   0.00   1.00    2.80    --  -18.77 -19.00 120.00   92
  2  ω    -39.00   3.00   1.00    2.80    --  -18.77 -77.00 -90.00   42
  3  ω      7.00  35.00   1.00    2.80    --   20.49  77.00-150.00   28
  4  ω     -9.00  40.00   1.00    2.80    --   20.49  77.00 150.00   49
  5  ω     49.00  98.00   1.00    2.80    --   20.49 178.00  90.00   49
  6  ω    -16.00  95.00   1.00    2.80    --   20.49  19.00  30.00  111
  7  ω     -6.00  20.00   1.00    2.80    --   20.49  37.00 120.00   26
  8  ω     57.00  98.00   1.00    2.80    --   20.49 178.00 -60.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0227353000
_diffrn_orient_matrix_UB_12      0.0582751000
_diffrn_orient_matrix_UB_13      0.0064122000
_diffrn_orient_matrix_UB_21      0.0588934000
_diffrn_orient_matrix_UB_22      0.0268176000
_diffrn_orient_matrix_UB_23      -0.0088609000
_diffrn_orient_matrix_UB_31      -0.0388014000
_diffrn_orient_matrix_UB_32      0.0064770000
_diffrn_orient_matrix_UB_33      -0.0211217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6241
_reflns_number_total             7510
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.054
_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)+(0.0271P)²+1.4312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20), C26(H26), C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C4(H4), C7(H7), C18(H18), C1(H1), C2(H2), C9AA(H9AA), C9(H9)
2.c Idealised Me refined as rotating group:
 C0AA(H0Aa,H0Ab,H0Ac), C23(H23a,H23b,H23c), C27(H27a,H27b,H27c), C6(H6a,H6b,
 H6c), C10(H10a,H10b,H10c), C8AA(H8Aa,H8Ab,H8Ac), C3AA(H3Aa,H3Ab,H3Ac),
 C6AA(H6Aa,H6Ab,H6Ac), C7AA(H7Aa,H7Ab,H7Ac), C5AA(H5Aa,H5Ab,H5Ac), C4AA(H4Aa,
 H4Ab,H4Ac), C12(H12a,H12b,H12c)
;
_atom_sites_solution_hydrogens   mixed
_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 0.21776(2) 0.15358(2) 0.38076(2) 0.00999(7) Uani 1 1 d . . . . .
P2 P 0.25754(5) 0.28487(4) 0.43679(2) 0.01212(10) Uani 1 1 d . . . . .
P3 P 0.20488(5) 0.00361(4) 0.33141(2) 0.01121(10) Uani 1 1 d . . . . .
C0AA C 0.3531(2) 0.11348(18) 0.26783(6) 0.0189(4) Uani 1 1 d . . . . .
H0AA H 0.362097 0.182165 0.288715 0.028 Uiso 1 1 calc GR . . . .
H0AB H 0.356860 0.143250 0.237115 0.028 Uiso 1 1 calc GR . . . .
H0AC H 0.429846 0.056086 0.274972 0.028 Uiso 1 1 calc GR . . . .
C16 C 0.4800(2) 0.29267(19) 0.50591(6) 0.0219(4) Uani 1 1 d . . . . .
H16 H 0.437155 0.363317 0.516808 0.026 Uiso 1 1 calc R . . . .
C1AA C 0.41825(18) 0.23287(17) 0.46812(6) 0.0141(4) Uani 1 1 d . . . . .
C19 C 0.21327(19) 0.04927(18) 0.27202(6) 0.0157(4) Uani 1 1 d . . . . .
H19 H 0.138386 0.111407 0.265301 0.019 Uiso 1 1 calc R . . . .
C20 C 0.30388(19) 0.44500(17) 0.42541(6) 0.0161(4) Uani 1 1 d . . . . .
H20 H 0.325592 0.485966 0.454992 0.019 Uiso 1 1 calc R . . . .
C23 C 0.4359(2) 0.44963(19) 0.40039(7) 0.0216(4) Uani 1 1 d . . . . .
H23A H 0.512724 0.409528 0.418344 0.032 Uiso 1 1 calc GR . . . .
H23B H 0.460819 0.534575 0.395221 0.032 Uiso 1 1 calc GR . . . .
H23C H 0.418888 0.407762 0.371565 0.032 Uiso 1 1 calc GR . . . .
C26 C 0.1209(2) 0.2938(2) 0.47689(6) 0.0198(4) Uani 1 1 d . . . . .
H26 H 0.033655 0.321370 0.459158 0.024 Uiso 1 1 calc R . . . .
C27 C 0.1863(2) 0.51676(18) 0.39988(7) 0.0221(4) Uani 1 1 d . . . . .
H27A H 0.162776 0.478935 0.370584 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.217005 0.600646 0.395664 0.033 Uiso 1 1 calc GR . . . .
H27C H 0.103803 0.516703 0.417017 0.033 Uiso 1 1 calc GR . . . .
O1 O -0.04285(12) 0.19967(12) 0.31587(4) 0.0154(3) Uani 1 1 d . . . . .
O2 O -0.03255(12) 0.32834(12) 0.37627(4) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.45523(18) -0.04458(17) 0.37969(6) 0.0129(4) Uani 1 1 d . . . . .
C4 C 0.66610(19) 0.14872(19) 0.51113(6) 0.0183(4) Uani 1 1 d . . . . .
H4 H 0.750557 0.118644 0.525922 0.022 Uiso 1 1 calc R . . . .
C5 C 0.48196(17) 0.13067(17) 0.45027(5) 0.0120(4) Uani 1 1 d . . . . .
C6 C 0.0585(2) -0.15960(19) 0.38002(6) 0.0221(4) Uani 1 1 d . . . . .
H6A H 0.152492 -0.181907 0.392715 0.033 Uiso 1 1 calc GR . . . .
H6B H -0.002537 -0.231025 0.379727 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.021008 -0.095519 0.398319 0.033 Uiso 1 1 calc GR . . . .
C7 C 0.60671(19) 0.09051(18) 0.47297(6) 0.0164(4) Uani 1 1 d . . . . .
H7 H 0.652240 0.021355 0.461978 0.020 Uiso 1 1 calc R . . . .
C8 C 0.36136(18) -0.08936(17) 0.34485(6) 0.0133(4) Uani 1 1 d . . . . .
C10 C 0.1907(2) -0.0498(2) 0.23622(6) 0.0225(4) Uani 1 1 d . . . . .
H10A H 0.268727 -0.107487 0.239305 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.185894 -0.012528 0.206412 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.103135 -0.092783 0.240040 0.034 Uiso 1 1 calc GR . . . .
C11 C -0.17435(18) 0.33330(18) 0.35579(6) 0.0152(4) Uani 1 1 d . . . . .
C14 C 0.06584(18) -0.11321(17) 0.33203(6) 0.0154(4) Uani 1 1 d . . . . .
H14 H 0.094372 -0.183317 0.313599 0.018 Uiso 1 1 calc R . . . .
B16 B 0.0359(2) 0.2331(2) 0.35587(7) 0.0134(4) Uani 1 1 d . . . . .
C18 C 0.3879(2) -0.19648(18) 0.32244(6) 0.0175(4) Uani 1 1 d . . . . .
H18 H 0.321186 -0.226191 0.299826 0.021 Uiso 1 1 calc R . . . .
C2AA C -0.15562(18) 0.28598(18) 0.30786(6) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.5798(2) -0.10949(19) 0.38808(6) 0.0198(4) Uani 1 1 d . . . . .
H1 H 0.648162 -0.079994 0.410239 0.024 Uiso 1 1 calc R . . . .
C2 C 0.5110(2) -0.26041(18) 0.33281(6) 0.0186(4) Uani 1 1 d . . . . .
H2 H 0.528412 -0.334152 0.317737 0.022 Uiso 1 1 calc R . . . .
C8AA C -0.2259(2) 0.46333(19) 0.35822(7) 0.0216(4) Uani 1 1 d . . . . .
H8AA H -0.233958 0.485525 0.389582 0.032 Uiso 1 1 calc GR . . . .
H8AB H -0.317592 0.470452 0.341367 0.032 Uiso 1 1 calc GR . . . .
H8AC H -0.159515 0.517986 0.345270 0.032 Uiso 1 1 calc GR . . . .
C3AA C -0.07936(19) -0.07280(19) 0.31260(6) 0.0208(4) Uani 1 1 d . . . . .
H3AA H -0.116613 -0.012420 0.332500 0.031 Uiso 1 1 calc GR . . . .
H3AB H -0.141892 -0.143321 0.309925 0.031 Uiso 1 1 calc GR . . . .
H3AC H -0.072555 -0.036786 0.282937 0.031 Uiso 1 1 calc GR . . . .
C6AA C -0.2815(2) 0.2207(2) 0.28501(7) 0.0245(5) Uani 1 1 d . . . . .
H6AA H -0.259610 0.192841 0.255328 0.037 Uiso 1 1 calc GR . . . .
H6AB H -0.361213 0.276595 0.281812 0.037 Uiso 1 1 calc GR . . . .
H6AC H -0.304882 0.150647 0.303143 0.037 Uiso 1 1 calc GR . . . .
C7AA C -0.2620(2) 0.2486(2) 0.38231(7) 0.0227(4) Uani 1 1 d . . . . .
H7AA H -0.229340 0.164778 0.379403 0.034 Uiso 1 1 calc GR . . . .
H7AB H -0.360292 0.254179 0.370632 0.034 Uiso 1 1 calc GR . . . .
H7AC H -0.252876 0.272301 0.413967 0.034 Uiso 1 1 calc GR . . . .
C9AA C 0.6075(2) -0.21541(19) 0.36525(6) 0.0209(4) Uani 1 1 d . . . . .
H9AA H 0.693347 -0.257032 0.372042 0.025 Uiso 1 1 calc R . . . .
C5AA C -0.1060(2) 0.38477(19) 0.27730(6) 0.0212(4) Uani 1 1 d . . . . .
H5AA H -0.027681 0.428933 0.292915 0.032 Uiso 1 1 calc GR . . . .
H5AB H -0.182838 0.441408 0.269271 0.032 Uiso 1 1 calc GR . . . .
H5AC H -0.075491 0.347531 0.250044 0.032 Uiso 1 1 calc GR . . . .
C9 C 0.6032(2) 0.24959(19) 0.52755(6) 0.0225(4) Uani 1 1 d . . . . .
H9 H 0.644087 0.289480 0.553587 0.027 Uiso 1 1 calc R . . . .
B10 B 0.4045(2) 0.07283(19) 0.40564(6) 0.0122(4) Uani 1 1 d . . . . .
C4AA C 0.0899(2) 0.1671(2) 0.49422(7) 0.0310(5) Uani 1 1 d . . . . .
H4AA H 0.065174 0.112870 0.468813 0.046 Uiso 1 1 calc GR . . . .
H4AB H 0.011857 0.171477 0.513205 0.046 Uiso 1 1 calc GR . . . .
H4AC H 0.172898 0.135517 0.511763 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.1449(2) 0.3828(2) 0.51619(7) 0.0344(6) Uani 1 1 d . . . . .
H12A H 0.222756 0.353950 0.536760 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.060112 0.387890 0.532125 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.167307 0.463365 0.504808 0.052 Uiso 1 1 calc GR . . . .
H10D H 0.3757(18) 0.1596(18) 0.3771(6) 0.010(5) Uiso 1 1 d . . . . .
H16A H 0.067(2) 0.1413(19) 0.3856(6) 0.017(5) Uiso 1 1 d . . . . .
H10E H 0.276(2) 0.054(2) 0.4150(6) 0.022(5) Uiso 1 1 d . . . . .
H16B H 0.170(2) 0.251(2) 0.3473(6) 0.021(5) Uiso 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 P2 2.2224(5) . ?
Fe1 P3 2.2113(5) . ?
Fe1 B16 2.037(2) . ?
Fe1 B10 2.082(2) . ?
P2 C1AA 1.8284(18) . ?
P2 C20 1.855(2) . ?
P2 C26 1.8550(19) . ?
P3 C19 1.8565(18) . ?
P3 C8 1.8338(18) . ?
P3 C14 1.8543(19) . ?
C0AA C19 1.532(3) . ?
C16 C1AA 1.397(2) . ?
C16 C9 1.384(3) . ?
C1AA C5 1.407(3) . ?
C19 C10 1.531(3) . ?
C20 C23 1.527(3) . ?
C20 C27 1.528(2) . ?
C26 C4AA 1.525(3) . ?
C26 C12 1.533(3) . ?
O1 B16 1.410(2) . ?
O1 C2AA 1.445(2) . ?
O2 C11 1.446(2) . ?
O2 B16 1.404(2) . ?
C3 C8 1.409(2) . ?
C3 C1 1.398(2) . ?
C3 B10 1.604(3) . ?
C4 C7 1.390(3) . ?
C4 C9 1.374(3) . ?
C5 C7 1.398(2) . ?
C5 B10 1.605(3) . ?
C6 C14 1.533(3) . ?
C8 C18 1.390(3) . ?
C11 C2AA 1.552(3) . ?
C11 C8AA 1.517(3) . ?
C11 C7AA 1.524(3) . ?
C14 C3AA 1.531(2) . ?
C18 C2 1.388(3) . ?
C2AA C6AA 1.518(2) . ?
C2AA C5AA 1.523(3) . ?
C1 C9AA 1.388(3) . ?
C2 C9AA 1.376(3) . ?

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
P3 Fe1 P2 170.31(2) . . ?
B16 Fe1 P2 94.85(6) . . ?
B16 Fe1 P3 94.48(6) . . ?
B16 Fe1 B10 179.45(8) . . ?
B10 Fe1 P2 85.37(6) . . ?
B10 Fe1 P3 85.33(6) . . ?
C1AA P2 Fe1 105.53(6) . . ?
C1AA P2 C20 100.72(8) . . ?
C1AA P2 C26 107.28(8) . . ?
C20 P2 Fe1 120.44(6) . . ?
C26 P2 Fe1 115.95(7) . . ?
C26 P2 C20 105.21(9) . . ?
C19 P3 Fe1 115.73(6) . . ?
C8 P3 Fe1 105.72(6) . . ?
C8 P3 C19 105.06(8) . . ?
C8 P3 C14 100.88(8) . . ?
C14 P3 Fe1 120.64(6) . . ?
C14 P3 C19 106.67(8) . . ?
C9 C16 C1AA 120.38(19) . . ?
C16 C1AA P2 123.38(15) . . ?
C16 C1AA C5 121.04(16) . . ?
C5 C1AA P2 115.49(13) . . ?
C0AA C19 P3 108.23(12) . . ?
C10 C19 P3 117.61(14) . . ?
C10 C19 C0AA 110.09(15) . . ?
C23 C20 P2 110.11(13) . . ?
C23 C20 C27 110.24(16) . . ?
C27 C20 P2 113.81(13) . . ?
C4AA C26 P2 109.93(14) . . ?
C4AA C26 C12 110.05(17) . . ?
C12 C26 P2 117.53(15) . . ?
B16 O1 C2AA 108.07(14) . . ?
B16 O2 C11 107.60(14) . . ?
C8 C3 B10 116.03(15) . . ?
C1 C3 C8 116.03(17) . . ?
C1 C3 B10 127.92(16) . . ?
C9 C4 C7 120.29(17) . . ?
C1AA C5 B10 116.57(15) . . ?
C7 C5 C1AA 116.76(16) . . ?
C7 C5 B10 126.67(17) . . ?
C4 C7 C5 121.96(18) . . ?
C3 C8 P3 115.37(14) . . ?
C18 C8 P3 123.17(14) . . ?
C18 C8 C3 121.46(16) . . ?
O2 C11 C2AA 101.59(13) . . ?
O2 C11 C8AA 108.34(15) . . ?
O2 C11 C7AA 107.33(14) . . ?
C8AA C11 C2AA 115.11(15) . . ?
C8AA C11 C7AA 110.76(16) . . ?
C7AA C11 C2AA 112.94(16) . . ?
C6 C14 P3 109.29(12) . . ?
C3AA C14 P3 115.37(13) . . ?
C3AA C14 C6 109.91(15) . . ?
O1 B16 Fe1 125.47(14) . . ?
O2 B16 Fe1 125.43(13) . . ?
O2 B16 O1 109.09(15) . . ?
C2 C18 C8 120.60(17) . . ?
O1 C2AA C11 102.17(13) . . ?
O1 C2AA C6AA 108.73(16) . . ?
O1 C2AA C5AA 107.47(15) . . ?
C6AA C2AA C11 115.17(16) . . ?
C6AA C2AA C5AA 110.13(15) . . ?
C5AA C2AA C11 112.55(16) . . ?
C9AA C1 C3 122.47(17) . . ?
C9AA C2 C18 119.03(18) . . ?
C2 C9AA C1 120.28(18) . . ?
C4 C9 C16 119.54(18) . . ?
C3 B10 Fe1 117.24(12) . . ?
C3 B10 C5 125.76(15) . . ?
C5 B10 Fe1 116.96(13) . . ?

_olex2_date_sample_data_collection 2023-04-21
_olex2_exptl_crystal_mounting_method 'fomblin oil'
_olex2_submission_original_sample_id adw13
_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 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.724
