# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_i3133
_database_code_depnum_ccdc_archive 'CCDC 2328571'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H56 Fe P2'
_chemical_formula_sum            'C40 H56 Fe P2'
_chemical_formula_weight         654.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   6.0446(3)
_cell_length_b                   34.1672(12)
_cell_length_c                   17.5241(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.228(4)
_cell_angle_gamma                90
_cell_volume                     3597.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16371
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      1.19
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15032
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.688
_diffrn_reflns_theta_min         1.192
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 276 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4306
_reflns_number_total             6776
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.034
_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)+(0.1099P)²+4.4214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2146
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H1A(0.5) H2B(0.5) H2A(0.5) H1B(0.5)
2.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C23(H23), C32(H32), C35(H35), C38(H38)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C15(H15), C28(H28), C30(H30)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.65406(11) 0.65238(2) 0.54647(3) 0.0349(2) Uani 1 1 d . . . . .
P1 P 0.8576(3) 0.71881(4) 0.67672(7) 0.0466(4) Uani 1 1 d . . . . .
H1A H 1.05(2) 0.722(3) 0.664(7) 0.070 Uiso 0.5 1 d R . P A 1
C1 C 0.6774(8) 0.70769(14) 0.5897(2) 0.0374(11) Uani 1 1 d . . . . .
P2 P 0.4622(3) 0.60979(4) 0.70053(7) 0.0457(4) Uani 1 1 d . . . . .
H2B H 0.254(16) 0.612(3) 0.675(5) 0.04(3) Uiso 0.5 1 d . . P B 2
H2A H 0.586(18) 0.641(3) 0.734(6) 0.061 Uiso 0.5 1 d R . P C 1
C2 C 0.4526(8) 0.69552(14) 0.5810(3) 0.0397(11) Uani 1 1 d . . . . .
H2 H 0.3582 0.6937 0.6209 0.048 Uiso 1 1 calc R . . . .
C3 C 0.3917(9) 0.68647(15) 0.5015(3) 0.0415(11) Uani 1 1 d . . . . .
H3 H 0.2501 0.6774 0.4798 0.050 Uiso 1 1 calc R . . . .
C4 C 0.5773(8) 0.69324(15) 0.4611(3) 0.0397(11) Uani 1 1 d . . . . .
H4 H 0.5831 0.6896 0.4077 0.048 Uiso 1 1 calc R . . . .
C5 C 0.7527(8) 0.70647(14) 0.5145(2) 0.0360(10) Uani 1 1 d . . . . .
H5 H 0.8973 0.7135 0.5028 0.043 Uiso 1 1 calc R . . . .
C6 C 0.6268(8) 0.60668(14) 0.6205(3) 0.0365(11) Uani 1 1 d . . . . .
C7 C 0.8540(9) 0.61876(14) 0.6215(3) 0.0404(11) Uani 1 1 d . . . . .
H7 H 0.9468 0.6278 0.6652 0.048 Uiso 1 1 calc R . . . .
C8 C 0.9177(8) 0.61498(15) 0.5457(3) 0.0409(11) Uani 1 1 d . . . . .
H8 H 1.0590 0.6213 0.5301 0.049 Uiso 1 1 calc R . . . .
C9 C 0.7326(9) 0.60007(15) 0.4980(3) 0.0412(12) Uani 1 1 d . . . . .
H9 H 0.7290 0.5943 0.4448 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5543(9) 0.59528(14) 0.5430(3) 0.0388(11) Uani 1 1 d . . . . .
H10 H 0.4099 0.5860 0.5250 0.047 Uiso 1 1 calc R . . . .
C11 C 0.7348(8) 0.76271(15) 0.7174(2) 0.0383(11) Uani 1 1 d . . . . .
C12 C 0.6205(9) 0.76001(15) 0.7840(3) 0.0429(12) Uani 1 1 d . . . . .
C13 C 0.5587(8) 0.79477(15) 0.8172(3) 0.0405(11) Uani 1 1 d . . . . .
H13 H 0.4833 0.7932 0.8620 0.049 Uiso 1 1 calc R . . . .
C14 C 0.6003(8) 0.83114(14) 0.7892(2) 0.0380(11) Uani 1 1 d . . . . .
C15 C 0.7042(8) 0.83298(15) 0.7218(2) 0.0386(11) Uani 1 1 d . . . . .
H15 H 0.7306 0.8578 0.7002 0.046 Uiso 1 1 calc R . . . .
C16 C 0.7694(8) 0.79973(15) 0.6856(2) 0.0372(11) Uani 1 1 d . . . . .
C17 C 0.5632(11) 0.72201(17) 0.8209(3) 0.0577(16) Uani 1 1 d . . . . .
H17 H 0.5865 0.7004 0.7842 0.069 Uiso 1 1 calc R . . . .
C18 C 0.7157(12) 0.7148(2) 0.8936(5) 0.093(3) Uani 1 1 d . . . . .
H18A H 0.8703 0.7140 0.8817 0.139 Uiso 1 1 calc GR . . . .
H18B H 0.6775 0.6897 0.9161 0.139 Uiso 1 1 calc GR . . . .
H18C H 0.6983 0.7359 0.9303 0.139 Uiso 1 1 calc GR . . . .
H1B H 0.80(3) 0.691(5) 0.718(10) 0.139 Uiso 0.5 1 d R . P D 2
C19 C 0.3224(12) 0.7203(2) 0.8386(4) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.3049 0.7362 0.8840 0.113 Uiso 1 1 calc GR . . . .
H19B H 0.2823 0.6931 0.8485 0.113 Uiso 1 1 calc GR . . . .
H19C H 0.2249 0.7304 0.7947 0.113 Uiso 1 1 calc GR . . . .
C20 C 0.5282(8) 0.86776(15) 0.8287(3) 0.0399(11) Uani 1 1 d . . . . .
H20 H 0.4852 0.8593 0.8797 0.048 Uiso 1 1 calc R . . . .
C21 C 0.7137(9) 0.89760(16) 0.8449(3) 0.0473(13) Uani 1 1 d . . . . .
H21A H 0.6623 0.9191 0.8755 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.7553 0.9079 0.7963 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.8432 0.8850 0.8733 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.3218(9) 0.88607(17) 0.7855(3) 0.0475(13) Uani 1 1 d . . . . .
H22A H 0.3523 0.8928 0.7332 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.2820 0.9098 0.8122 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.1981 0.8674 0.7832 0.071 Uiso 1 1 calc GR . . . .
C23 C 0.8751(8) 0.80403(16) 0.6106(3) 0.0415(12) Uani 1 1 d . . . . .
H23 H 0.9130 0.7772 0.5935 0.050 Uiso 1 1 calc R . . . .
C24 C 0.7093(11) 0.8215(2) 0.5486(3) 0.0672(19) Uani 1 1 d . . . . .
H24A H 0.5777 0.8047 0.5406 0.101 Uiso 1 1 calc GR . . . .
H24B H 0.7782 0.8236 0.5006 0.101 Uiso 1 1 calc GR . . . .
H24C H 0.6652 0.8476 0.5645 0.101 Uiso 1 1 calc GR . . . .
C25 C 1.0877(11) 0.8275(2) 0.6201(3) 0.0695(19) Uani 1 1 d . . . . .
H25A H 1.0551 0.8544 0.6351 0.104 Uiso 1 1 calc GR . . . .
H25B H 1.1535 0.8279 0.5714 0.104 Uiso 1 1 calc GR . . . .
H25C H 1.1926 0.8155 0.6599 0.104 Uiso 1 1 calc GR . . . .
C26 C 0.5384(8) 0.56422(14) 0.7526(2) 0.0376(11) Uani 1 1 d . . . . .
C27 C 0.6894(8) 0.56355(15) 0.8201(2) 0.0393(11) Uani 1 1 d . . . . .
C28 C 0.7374(9) 0.52828(15) 0.8569(3) 0.0434(12) Uani 1 1 d . . . . .
H28 H 0.8384 0.5281 0.9024 0.052 Uiso 1 1 calc R . . . .
C29 C 0.6439(9) 0.49303(15) 0.8301(3) 0.0432(12) Uani 1 1 d . . . . .
C30 C 0.4919(9) 0.49417(15) 0.7655(3) 0.0415(12) Uani 1 1 d . . . . .
H30 H 0.4224 0.4705 0.7473 0.050 Uiso 1 1 calc R . . . .
C31 C 0.4364(8) 0.52889(15) 0.7257(2) 0.0379(11) Uani 1 1 d . . . . .
C32 C 0.8101(9) 0.59955(16) 0.8547(3) 0.0465(13) Uani 1 1 d . . . . .
H32 H 0.7571 0.6227 0.8229 0.056 Uiso 1 1 calc R . . . .
C33 C 1.0571(10) 0.5963(2) 0.8529(3) 0.0617(16) Uani 1 1 d . . . . .
H33A H 1.1146 0.5747 0.8862 0.093 Uiso 1 1 calc GR . . . .
H33B H 1.1285 0.6208 0.8713 0.093 Uiso 1 1 calc GR . . . .
H33C H 1.0895 0.5912 0.8002 0.093 Uiso 1 1 calc GR . . . .
C34 C 0.7534(11) 0.60671(18) 0.9369(3) 0.0583(15) Uani 1 1 d . . . . .
H34A H 0.5925 0.6104 0.9364 0.087 Uiso 1 1 calc GR . . . .
H34B H 0.8312 0.6302 0.9578 0.087 Uiso 1 1 calc GR . . . .
H34C H 0.8003 0.5841 0.9691 0.087 Uiso 1 1 calc GR . . . .
C35 C 0.7057(10) 0.45478(16) 0.8703(3) 0.0478(13) Uani 1 1 d . . . . .
H35 H 0.6345 0.4332 0.8377 0.057 Uiso 1 1 calc R . . . .
C36 C 0.9544(10) 0.44791(18) 0.8783(3) 0.0587(15) Uani 1 1 d . . . . .
H36A H 1.0087 0.4498 0.8277 0.088 Uiso 1 1 calc GR . . . .
H36B H 0.9870 0.4218 0.8997 0.088 Uiso 1 1 calc GR . . . .
H36C H 1.0285 0.4677 0.9126 0.088 Uiso 1 1 calc GR . . . .
C37 C 0.6179(12) 0.4522(2) 0.9485(4) 0.0709(19) Uani 1 1 d . . . . .
H37A H 0.6890 0.4723 0.9826 0.106 Uiso 1 1 calc GR . . . .
H37B H 0.6518 0.4263 0.9708 0.106 Uiso 1 1 calc GR . . . .
H37C H 0.4564 0.4562 0.9424 0.106 Uiso 1 1 calc GR . . . .
C38 C 0.2707(9) 0.52611(16) 0.6540(3) 0.0421(12) Uani 1 1 d . . . . .
H38 H 0.2492 0.5531 0.6324 0.051 Uiso 1 1 calc R . . . .
C39 C 0.3638(10) 0.50057(17) 0.5924(3) 0.0511(14) Uani 1 1 d . . . . .
H39A H 0.5039 0.5118 0.5793 0.077 Uiso 1 1 calc GR . . . .
H39B H 0.2561 0.4996 0.5464 0.077 Uiso 1 1 calc GR . . . .
H39C H 0.3906 0.4740 0.6124 0.077 Uiso 1 1 calc GR . . . .
C40 C 0.0451(9) 0.51139(17) 0.6719(3) 0.0488(13) Uani 1 1 d . . . . .
H40A H 0.0577 0.4840 0.6881 0.073 Uiso 1 1 calc GR . . . .
H40B H -0.0621 0.5135 0.6259 0.073 Uiso 1 1 calc GR . . . .
H40C H -0.0061 0.5272 0.7132 0.073 Uiso 1 1 calc GR . . . .


_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 C1 2.035(5) . ?
Fe1 C2 2.045(5) . ?
Fe1 C3 2.054(5) . ?
Fe1 C4 2.061(5) . ?
Fe1 C5 2.039(5) . ?
Fe1 C6 2.049(5) . ?
Fe1 C7 2.041(5) . ?
Fe1 C8 2.044(5) . ?
Fe1 C9 2.057(5) . ?
Fe1 C10 2.041(5) . ?
P1 H1A 1.21(13) . ?
P1 C1 1.815(5) . ?
P1 C11 1.851(5) . ?
P1 H1B 1.27(19) . ?
C1 C2 1.413(7) . ?
C1 C5 1.441(6) . ?
P2 H2B 1.29(10) . ?
P2 H2A 1.39(12) . ?
P2 C6 1.808(5) . ?
P2 C26 1.838(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.436(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.433(7) . ?
C6 C10 1.435(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.428(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.417(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.413(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(6) . ?
C11 C16 1.407(7) . ?
C12 C13 1.392(7) . ?
C12 C17 1.507(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(7) . ?
C14 C15 1.399(6) . ?
C14 C20 1.516(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(7) . ?
C16 C23 1.529(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.510(9) . ?
C17 C19 1.522(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.519(7) . ?
C20 C22 1.522(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.519(7) . ?
C23 C25 1.509(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.414(7) . ?
C26 C31 1.413(7) . ?
C27 C28 1.382(7) . ?
C27 C32 1.522(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(7) . ?
C29 C30 1.379(7) . ?
C29 C35 1.512(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(7) . ?
C31 C38 1.523(7) . ?
C32 H32 1.0000 . ?
C32 C33 1.501(8) . ?
C32 C34 1.537(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.513(8) . ?
C35 C37 1.525(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.540(7) . ?
C38 C40 1.518(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C1 Fe1 C2 40.5(2) . . ?
C1 Fe1 C3 68.6(2) . . ?
C1 Fe1 C4 69.06(18) . . ?
C1 Fe1 C5 41.42(17) . . ?
C1 Fe1 C6 118.61(18) . . ?
C1 Fe1 C7 105.68(19) . . ?
C1 Fe1 C8 124.1(2) . . ?
C1 Fe1 C9 162.0(2) . . ?
C1 Fe1 C10 155.06(19) . . ?
C2 Fe1 C3 41.00(18) . . ?
C2 Fe1 C4 68.43(19) . . ?
C2 Fe1 C6 105.7(2) . . ?
C2 Fe1 C9 157.0(2) . . ?
C3 Fe1 C4 40.04(19) . . ?
C3 Fe1 C9 122.5(2) . . ?
C5 Fe1 C2 68.24(19) . . ?
C5 Fe1 C3 67.5(2) . . ?
C5 Fe1 C4 40.24(19) . . ?
C5 Fe1 C6 155.64(19) . . ?
C5 Fe1 C7 121.1(2) . . ?
C5 Fe1 C8 108.3(2) . . ?
C5 Fe1 C9 125.94(19) . . ?
C5 Fe1 C10 162.30(18) . . ?
C6 Fe1 C3 124.3(2) . . ?
C6 Fe1 C4 161.5(2) . . ?
C6 Fe1 C9 68.74(19) . . ?
C7 Fe1 C2 123.02(19) . . ?
C7 Fe1 C3 160.86(19) . . ?
C7 Fe1 C4 156.9(2) . . ?
C7 Fe1 C6 41.0(2) . . ?
C7 Fe1 C8 40.92(18) . . ?
C7 Fe1 C9 68.28(19) . . ?
C7 Fe1 C10 68.5(2) . . ?
C8 Fe1 C2 160.4(2) . . ?
C8 Fe1 C3 157.23(19) . . ?
C8 Fe1 C4 122.23(19) . . ?
C8 Fe1 C6 69.1(2) . . ?
C8 Fe1 C9 40.4(2) . . ?
C9 Fe1 C4 109.43(19) . . ?
C10 Fe1 C2 120.9(2) . . ?
C10 Fe1 C3 108.5(2) . . ?
C10 Fe1 C4 125.69(19) . . ?
C10 Fe1 C6 41.07(18) . . ?
C10 Fe1 C8 68.3(2) . . ?
C10 Fe1 C9 40.33(19) . . ?
C1 P1 H1A 111(6) . . ?
C1 P1 C11 105.3(2) . . ?
C1 P1 H1B 98(8) . . ?
C11 P1 H1A 116(6) . . ?
C11 P1 H1B 103(8) . . ?
P1 C1 Fe1 121.2(3) . . ?
C2 C1 Fe1 70.1(3) . . ?
C2 C1 P1 129.4(3) . . ?
C2 C1 C5 106.8(4) . . ?
C5 C1 Fe1 69.4(3) . . ?
C5 C1 P1 123.6(4) . . ?
C6 P2 H2B 109(4) . . ?
C6 P2 H2A 93(5) . . ?
C6 P2 C26 101.9(2) . . ?
C26 P2 H2B 114(4) . . ?
C26 P2 H2A 110(5) . . ?
Fe1 C2 H2 126.4 . . ?
C1 C2 Fe1 69.4(3) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 108.1(4) . . ?
C3 C2 Fe1 69.8(3) . . ?
C3 C2 H2 126.0 . . ?
Fe1 C3 H3 126.4 . . ?
C2 C3 Fe1 69.2(3) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 Fe1 70.3(3) . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 H3 125.7 . . ?
Fe1 C4 H4 126.6 . . ?
C3 C4 Fe1 69.7(3) . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 107.6(4) . . ?
C5 C4 Fe1 69.0(3) . . ?
C5 C4 H4 126.2 . . ?
Fe1 C5 H5 126.2 . . ?
C1 C5 Fe1 69.2(3) . . ?
C1 C5 H5 125.5 . . ?
C4 C5 Fe1 70.8(3) . . ?
C4 C5 C1 109.1(4) . . ?
C4 C5 H5 125.5 . . ?
P2 C6 Fe1 122.4(3) . . ?
C7 C6 Fe1 69.2(3) . . ?
C7 C6 P2 125.5(3) . . ?
C7 C6 C10 106.5(4) . . ?
C10 C6 Fe1 69.2(3) . . ?
C10 C6 P2 127.8(4) . . ?
Fe1 C7 H7 126.4 . . ?
C6 C7 Fe1 69.8(3) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 Fe1 69.7(3) . . ?
C8 C7 C6 108.5(4) . . ?
C8 C7 H7 125.7 . . ?
Fe1 C8 H8 125.8 . . ?
C7 C8 Fe1 69.4(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 70.3(3) . . ?
C9 C8 C7 107.9(4) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 127.1 . . ?
C8 C9 Fe1 69.3(3) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 69.2(3) . . ?
C10 C9 C8 108.2(4) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 125.9 . . ?
C6 C10 Fe1 69.7(3) . . ?
C6 C10 H10 125.5 . . ?
C9 C10 Fe1 70.4(3) . . ?
C9 C10 C6 108.9(4) . . ?
C9 C10 H10 125.5 . . ?
C12 C11 P1 121.0(4) . . ?
C16 C11 P1 119.5(3) . . ?
C16 C11 C12 119.4(4) . . ?
C11 C12 C17 124.2(5) . . ?
C13 C12 C11 117.7(5) . . ?
C13 C12 C17 118.1(4) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 123.8(5) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C15 117.4(4) . . ?
C13 C14 C20 120.8(4) . . ?
C15 C14 C20 121.7(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.9(5) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C23 121.4(4) . . ?
C15 C16 C11 119.7(4) . . ?
C15 C16 C23 118.9(4) . . ?
C12 C17 H17 107.8 . . ?
C12 C17 C18 110.8(5) . . ?
C12 C17 C19 113.0(5) . . ?
C18 C17 H17 107.8 . . ?
C18 C17 C19 109.4(5) . . ?
C19 C17 H17 107.8 . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20 106.5 . . ?
C14 C20 C21 113.3(4) . . ?
C14 C20 C22 111.9(4) . . ?
C21 C20 H20 106.5 . . ?
C21 C20 C22 111.5(4) . . ?
C22 C20 H20 106.5 . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23 107.5 . . ?
C24 C23 C16 110.4(4) . . ?
C24 C23 H23 107.5 . . ?
C25 C23 C16 112.8(4) . . ?
C25 C23 H23 107.5 . . ?
C25 C23 C24 110.9(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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P2 122.2(4) . . ?
C31 C26 P2 118.8(3) . . ?
C31 C26 C27 119.0(4) . . ?
C26 C27 C32 123.9(4) . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 C32 116.8(4) . . ?
C27 C28 H28 118.6 . . ?
C27 C28 C29 122.7(5) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C35 121.3(5) . . ?
C30 C29 C28 117.6(5) . . ?
C30 C29 C35 121.1(5) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
C26 C31 C38 123.6(4) . . ?
C30 C31 C26 119.1(4) . . ?
C30 C31 C38 117.4(5) . . ?
C27 C32 H32 107.8 . . ?
C27 C32 C34 110.9(4) . . ?
C33 C32 C27 111.5(5) . . ?
C33 C32 H32 107.8 . . ?
C33 C32 C34 110.8(4) . . ?
C34 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35 107.5 . . ?
C29 C35 C36 111.7(5) . . ?
C29 C35 C37 112.2(5) . . ?
C36 C35 H35 107.5 . . ?
C36 C35 C37 110.3(5) . . ?
C37 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 H38 107.5 . . ?
C31 C38 C39 110.8(4) . . ?
C39 C38 H38 107.5 . . ?
C40 C38 C31 112.0(4) . . ?
C40 C38 H38 107.5 . . ?
C40 C38 C39 111.2(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i2935
_database_code_depnum_ccdc_archive 'CCDC 2328573'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H28 Fe P3, B F4'
_chemical_formula_sum            'C18 H28 B F4 Fe P3'
_chemical_formula_weight         479.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.9377(5)
_cell_length_b                   15.3369(5)
_cell_length_c                   13.4763(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.121(3)
_cell_angle_gamma                90
_cell_volume                     2160.47(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20823
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      1.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0620
0 1 -2 0.0550
0 -1 -4 0.0590
0 -1 0 0.1850
0 10 1 0.1540
-8 1 3 0.0100
8 -1 -3 0.0100

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.771
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 204 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4001
_reflns_number_total             4576
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.048
_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)+(0.0341P)²+1.5966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0724
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.29554(2) 0.12618(2) 0.42393(2) 0.01996(8) Uani 1 1 d . . . . .
P1 P 0.26165(4) 0.17565(3) 0.17669(3) 0.02111(11) Uani 1 1 d . . . . .
P2 P 0.12996(5) 0.07145(3) 0.12402(4) 0.02303(11) Uani 1 1 d . . . . .
P3 P 0.02983(4) 0.11149(3) 0.22967(3) 0.01902(10) Uani 1 1 d . . . . .
C1 C 0.36100(17) 0.17068(12) 0.30774(13) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.36802(18) 0.23844(13) 0.38302(14) 0.0259(4) Uani 1 1 d . . . . .
H2 H 0.327143 0.292247 0.370703 0.031 Uiso 1 1 calc R U . . .
C3 C 0.44866(18) 0.20809(13) 0.47933(15) 0.0276(4) Uani 1 1 d . . . . .
H3A H 0.470235 0.238913 0.541512 0.033 Uiso 1 1 calc R U . . .
C4 C 0.49095(17) 0.12305(13) 0.46522(15) 0.0263(4) Uani 1 1 d . . . . .
H4 H 0.544902 0.088679 0.516597 0.032 Uiso 1 1 calc R U . . .
C5 C 0.43715(17) 0.09884(12) 0.35922(14) 0.0228(4) Uani 1 1 d . . . . .
H5 H 0.449238 0.046218 0.329123 0.027 Uiso 1 1 calc R U . . .
C6 C 0.11087(17) 0.09184(13) 0.36293(13) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.12274(17) 0.15456(14) 0.44418(14) 0.0263(4) Uani 1 1 d . . . . .
H7 H 0.084168 0.209166 0.437409 0.032 Uiso 1 1 calc R U . . .
C8 C 0.20432(18) 0.11784(15) 0.53691(14) 0.0298(4) Uani 1 1 d . . . . .
H8 H 0.228233 0.144381 0.601834 0.036 Uiso 1 1 calc R U . . .
C9 C 0.24308(18) 0.03416(14) 0.51392(15) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.296738 -0.003498 0.561285 0.035 Uiso 1 1 calc R U . . .
C10 C 0.18638(17) 0.01710(13) 0.40632(14) 0.0256(4) Uani 1 1 d . . . . .
H10 H 0.196449 -0.033121 0.370844 0.031 Uiso 1 1 calc R U . . .
C11 C 0.36059(18) 0.19004(13) 0.08880(14) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.4705(2) 0.25120(16) 0.14089(18) 0.0401(5) Uani 1 1 d . . . . .
H13A H 0.436737 0.304909 0.158402 0.060 Uiso 1 1 calc R U . . .
H13B H 0.519988 0.262852 0.094202 0.060 Uiso 1 1 calc R U . . .
H13C H 0.523964 0.224398 0.202890 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2764(2) 0.22991(15) -0.01275(15) 0.0334(5) Uani 1 1 d . . . . .
H12A H 0.200828 0.195047 -0.039094 0.050 Uiso 1 1 calc R U . . .
H12B H 0.323132 0.231556 -0.062847 0.050 Uiso 1 1 calc R U . . .
H12C H 0.252374 0.288077 0.000136 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4113(2) 0.10139(14) 0.06803(16) 0.0325(4) Uani 1 1 d . . . . .
H14A H 0.461806 0.076441 0.132372 0.049 Uiso 1 1 calc R U . . .
H14B H 0.463179 0.108436 0.022223 0.049 Uiso 1 1 calc R U . . .
H14C H 0.340704 0.063473 0.036422 0.049 Uiso 1 1 calc R U . . .
C15 C -0.13131(17) 0.06424(12) 0.19658(14) 0.0226(4) Uani 1 1 d . . . . .
C16 C -0.19322(18) 0.09754(14) 0.27781(15) 0.0277(4) Uani 1 1 d . . . . .
H16A H -0.142874 0.079342 0.345698 0.042 Uiso 1 1 calc R U . . .
H16B H -0.278028 0.074062 0.263344 0.042 Uiso 1 1 calc R U . . .
H16C H -0.197503 0.160050 0.275198 0.042 Uiso 1 1 calc R U . . .
C17 C -0.1220(2) -0.03497(13) 0.19908(17) 0.0330(4) Uani 1 1 d . . . . .
H17A H -0.082277 -0.054274 0.148204 0.050 Uiso 1 1 calc R U . . .
H17B H -0.206204 -0.059554 0.183832 0.050 Uiso 1 1 calc R U . . .
H17C H -0.071567 -0.053562 0.266792 0.050 Uiso 1 1 calc R U . . .
C18 C -0.20678(18) 0.09715(14) 0.08863(15) 0.0294(4) Uani 1 1 d . . . . .
H18A H -0.206956 0.159745 0.088344 0.044 Uiso 1 1 calc R U . . .
H18B H -0.293185 0.076185 0.071671 0.044 Uiso 1 1 calc R U . . .
H18C H -0.167508 0.076154 0.038221 0.044 Uiso 1 1 calc R U . . .
H1 H 0.2062(19) 0.2494(13) 0.1757(15) 0.021(5) Uiso 1 1 d . . . . .
H3 H 0.013(2) 0.1930(14) 0.2305(16) 0.028(5) Uiso 1 1 d . . . . .
F1 F 0.56787(13) 0.14348(9) 0.71533(10) 0.0392(3) Uani 1 1 d . . . . .
F2 F 0.39814(12) 0.19000(8) 0.76555(11) 0.0416(3) Uani 1 1 d . . . . .
F3 F 0.43631(11) 0.04609(7) 0.75759(10) 0.0346(3) Uani 1 1 d . . . . .
F4 F 0.56970(14) 0.13021(9) 0.88227(9) 0.0458(3) Uani 1 1 d . . . . .
B1 B 0.4933(2) 0.12678(14) 0.78096(16) 0.0246(4) 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 C1 2.0224(18) . ?
Fe1 C2 2.0381(19) . ?
Fe1 C3 2.0504(19) . ?
Fe1 C4 2.0445(18) . ?
Fe1 C5 2.0323(18) . ?
Fe1 C6 2.0139(18) . ?
Fe1 C7 2.0347(18) . ?
Fe1 C8 2.0553(18) . ?
Fe1 C9 2.050(2) . ?
Fe1 C10 2.0283(19) . ?
P1 P2 2.1284(7) . ?
P1 C1 1.7821(18) . ?
P1 C11 1.8378(18) . ?
P1 H1 1.28(2) . ?
P2 P3 2.1265(6) . ?
P3 C6 1.7788(18) . ?
P3 C15 1.8351(18) . ?
P3 H3 1.26(2) . ?
C1 C2 1.438(3) . ?
C1 C5 1.431(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.415(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.425(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(3) . ?
C6 C10 1.433(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.421(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.414(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.424(3) . ?
C10 H10 0.9300 . ?
C11 C13 1.523(3) . ?
C11 C12 1.534(3) . ?
C11 C14 1.525(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.534(3) . ?
C15 C17 1.525(3) . ?
C15 C18 1.531(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
F1 B1 1.392(2) . ?
F2 B1 1.392(3) . ?
F3 B1 1.380(2) . ?
F4 B1 1.376(2) . ?

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
C1 Fe1 C2 41.49(7) . . ?
C1 Fe1 C3 68.76(7) . . ?
C1 Fe1 C4 68.82(7) . . ?
C1 Fe1 C5 41.34(7) . . ?
C1 Fe1 C7 125.89(8) . . ?
C1 Fe1 C8 162.60(8) . . ?
C1 Fe1 C9 156.21(8) . . ?
C1 Fe1 C10 121.21(7) . . ?
C2 Fe1 C3 40.53(8) . . ?
C2 Fe1 C4 68.58(8) . . ?
C2 Fe1 C8 124.42(8) . . ?
C2 Fe1 C9 160.15(8) . . ?
C3 Fe1 C8 106.91(8) . . ?
C4 Fe1 C3 40.44(8) . . ?
C4 Fe1 C8 119.57(8) . . ?
C4 Fe1 C9 105.97(8) . . ?
C5 Fe1 C2 69.63(8) . . ?
C5 Fe1 C3 68.82(8) . . ?
C5 Fe1 C4 40.90(7) . . ?
C5 Fe1 C7 163.15(7) . . ?
C5 Fe1 C8 154.48(8) . . ?
C5 Fe1 C9 119.56(8) . . ?
C6 Fe1 C1 108.26(7) . . ?
C6 Fe1 C2 122.26(8) . . ?
C6 Fe1 C3 157.29(8) . . ?
C6 Fe1 C4 161.35(8) . . ?
C6 Fe1 C5 124.78(7) . . ?
C6 Fe1 C7 41.50(7) . . ?
C6 Fe1 C8 68.83(7) . . ?
C6 Fe1 C9 68.87(7) . . ?
C6 Fe1 C10 41.53(7) . . ?
C7 Fe1 C2 107.83(8) . . ?
C7 Fe1 C3 120.76(8) . . ?
C7 Fe1 C4 155.02(8) . . ?
C7 Fe1 C8 40.65(7) . . ?
C7 Fe1 C9 68.59(8) . . ?
C9 Fe1 C3 123.18(8) . . ?
C9 Fe1 C8 40.30(9) . . ?
C10 Fe1 C2 158.06(7) . . ?
C10 Fe1 C3 159.64(8) . . ?
C10 Fe1 C4 123.00(8) . . ?
C10 Fe1 C5 106.04(8) . . ?
C10 Fe1 C7 69.76(8) . . ?
C10 Fe1 C8 68.77(8) . . ?
C10 Fe1 C9 40.86(8) . . ?
P2 P1 H1 112.8(9) . . ?
C1 P1 P2 116.98(6) . . ?
C1 P1 C11 109.93(8) . . ?
C1 P1 H1 101.3(9) . . ?
C11 P1 P2 110.14(6) . . ?
C11 P1 H1 104.7(9) . . ?
P3 P2 P1 89.50(2) . . ?
P2 P3 H3 113.3(10) . . ?
C6 P3 P2 115.16(6) . . ?
C6 P3 C15 109.62(8) . . ?
C6 P3 H3 100.9(10) . . ?
C15 P3 P2 111.74(6) . . ?
C15 P3 H3 105.3(10) . . ?
P1 C1 Fe1 122.01(9) . . ?
C2 C1 Fe1 69.84(10) . . ?
C2 C1 P1 123.95(14) . . ?
C5 C1 Fe1 69.70(10) . . ?
C5 C1 P1 127.68(14) . . ?
C5 C1 C2 108.16(16) . . ?
Fe1 C2 H2 126.4 . . ?
C1 C2 Fe1 68.67(10) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 Fe1 70.20(11) . . ?
C3 C2 C1 107.37(17) . . ?
C3 C2 H2 126.3 . . ?
Fe1 C3 H3A 127.1 . . ?
C2 C3 Fe1 69.27(11) . . ?
C2 C3 H3A 125.7 . . ?
C4 C3 Fe1 69.55(11) . . ?
C4 C3 C2 108.64(16) . . ?
C4 C3 H3A 125.7 . . ?
Fe1 C4 H4 126.8 . . ?
C3 C4 Fe1 70.00(11) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.67(17) . . ?
C5 C4 Fe1 69.09(10) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.2 . . ?
C1 C5 Fe1 68.96(10) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 Fe1 70.01(10) . . ?
C4 C5 C1 107.16(16) . . ?
C4 C5 H5 126.4 . . ?
P3 C6 Fe1 120.64(9) . . ?
C7 C6 Fe1 70.03(10) . . ?
C7 C6 P3 124.27(14) . . ?
C10 C6 Fe1 69.78(10) . . ?
C10 C6 P3 127.13(14) . . ?
C10 C6 C7 108.25(16) . . ?
Fe1 C7 H7 126.3 . . ?
C6 C7 Fe1 68.47(10) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 Fe1 70.45(11) . . ?
C8 C7 C6 107.33(18) . . ?
C8 C7 H7 126.3 . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 68.90(10) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 Fe1 69.64(11) . . ?
C9 C8 C7 108.56(17) . . ?
C9 C8 H8 125.7 . . ?
Fe1 C9 H9 127.1 . . ?
C8 C9 Fe1 70.06(11) . . ?
C8 C9 H9 125.6 . . ?
C8 C9 C10 108.73(17) . . ?
C10 C9 Fe1 68.76(11) . . ?
C10 C9 H9 125.6 . . ?
Fe1 C10 H10 126.1 . . ?
C6 C10 Fe1 68.70(11) . . ?
C6 C10 H10 126.4 . . ?
C9 C10 Fe1 70.38(11) . . ?
C9 C10 C6 107.13(17) . . ?
C9 C10 H10 126.4 . . ?
C13 C11 P1 108.14(13) . . ?
C13 C11 C12 110.54(17) . . ?
C13 C11 C14 110.70(17) . . ?
C12 C11 P1 108.05(13) . . ?
C14 C11 P1 109.02(13) . . ?
C14 C11 C12 110.30(16) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P3 106.81(12) . . ?
C17 C15 P3 109.60(13) . . ?
C17 C15 C16 110.93(16) . . ?
C17 C15 C18 111.33(16) . . ?
C18 C15 P3 108.13(13) . . ?
C18 C15 C16 109.90(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1 B1 F2 109.22(16) . . ?
F3 B1 F1 109.26(16) . . ?
F3 B1 F2 108.85(17) . . ?
F4 B1 F1 108.95(17) . . ?
F4 B1 F2 109.29(17) . . ?
F4 B1 F3 111.25(16) . . ?

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 C1 C2 C3 59.79(13) . . . . ?
Fe1 C1 C5 C4 -59.85(12) . . . . ?
Fe1 C2 C3 C4 58.54(13) . . . . ?
Fe1 C3 C4 C5 58.41(13) . . . . ?
Fe1 C4 C5 C1 59.19(12) . . . . ?
Fe1 C6 C7 C8 -60.01(13) . . . . ?
Fe1 C6 C10 C9 60.18(13) . . . . ?
Fe1 C7 C8 C9 -58.47(14) . . . . ?
Fe1 C8 C9 C10 -58.00(13) . . . . ?
Fe1 C9 C10 C6 -59.11(12) . . . . ?
P1 C1 C2 Fe1 115.69(14) . . . . ?
P1 C1 C2 C3 175.49(13) . . . . ?
P1 C1 C5 Fe1 -115.37(15) . . . . ?
P1 C1 C5 C4 -175.22(14) . . . . ?
P2 P1 C1 Fe1 -38.08(13) . . . . ?
P2 P1 C1 C2 -124.11(14) . . . . ?
P2 P1 C1 C5 49.97(18) . . . . ?
P2 P1 C11 C13 -168.24(13) . . . . ?
P2 P1 C11 C12 72.08(14) . . . . ?
P2 P1 C11 C14 -47.81(14) . . . . ?
P2 P3 C6 Fe1 48.09(13) . . . . ?
P2 P3 C6 C7 133.69(14) . . . . ?
P2 P3 C6 C10 -38.73(19) . . . . ?
P2 P3 C15 C16 179.90(11) . . . . ?
P2 P3 C15 C17 59.66(14) . . . . ?
P2 P3 C15 C18 -61.87(14) . . . . ?
P3 C6 C7 Fe1 -114.11(14) . . . . ?
P3 C6 C7 C8 -174.12(14) . . . . ?
P3 C6 C10 Fe1 113.72(15) . . . . ?
P3 C6 C10 C9 173.90(14) . . . . ?
C1 P1 C11 C13 -37.92(17) . . . . ?
C1 P1 C11 C12 -157.60(14) . . . . ?
C1 P1 C11 C14 82.51(15) . . . . ?
C1 C2 C3 Fe1 -58.83(13) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C1 C5 Fe1 59.46(13) . . . . ?
C2 C1 C5 C4 -0.4(2) . . . . ?
C2 C3 C4 Fe1 -58.37(13) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 Fe1 -58.97(13) . . . . ?
C3 C4 C5 C1 0.2(2) . . . . ?
C5 C1 C2 Fe1 -59.38(12) . . . . ?
C5 C1 C2 C3 0.4(2) . . . . ?
C6 P3 C15 C16 50.99(15) . . . . ?
C6 P3 C15 C17 -69.25(15) . . . . ?
C6 P3 C15 C18 169.22(13) . . . . ?
C6 C7 C8 Fe1 58.76(13) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C7 C6 C10 Fe1 -59.69(13) . . . . ?
C7 C6 C10 C9 0.5(2) . . . . ?
C7 C8 C9 Fe1 58.01(14) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C8 C9 C10 Fe1 58.79(14) . . . . ?
C8 C9 C10 C6 -0.3(2) . . . . ?
C10 C6 C7 Fe1 59.53(13) . . . . ?
C10 C6 C7 C8 -0.5(2) . . . . ?
C11 P1 C1 Fe1 -164.64(10) . . . . ?
C11 P1 C1 C2 109.33(16) . . . . ?
C11 P1 C1 C5 -76.59(18) . . . . ?
C15 P3 C6 Fe1 175.10(10) . . . . ?
C15 P3 C6 C7 -99.31(17) . . . . ?
C15 P3 C6 C10 88.28(18) . . . . ?

_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_sv0857
_database_code_depnum_ccdc_archive 'CCDC 2328572'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H58 Al2 Cl12 Fe P4'
_chemical_formula_weight         1221.97

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'
Al Al 0.2130 0.2455 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2572(9)
_cell_length_b                   16.6386(16)
_cell_length_c                   18.6790(18)
_cell_angle_alpha                96.852(8)
_cell_angle_beta                 99.363(8)
_cell_angle_gamma                94.470(8)
_cell_volume                     2804.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17095
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      71.42

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    9.032
_shelx_estimated_absorpt_T_min   0.144
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1281
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu-Genix
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            22080
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.688
_diffrn_reflns_theta_max         71.545
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             10357
_reflns_number_gt                6460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.83, Darmstadt 2018
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1969P)²+51.8371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10357
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.1378
_refine_ls_wR_factor_ref         0.4083
_refine_ls_wR_factor_gt          0.3601
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0469(2) 0.57938(12) 0.23899(11) 0.0341(5) Uani 1 1 d . . . . .
P1 P 0.2765(3) 0.72773(19) 0.34114(17) 0.0317(7) Uani 1 1 d . . . . .
Al2 Al 0.7236(4) 0.9210(2) 0.2882(2) 0.0355(8) Uani 1 1 d . . . . .
Cl5 Cl 0.6175(4) 0.9066(2) 0.38011(17) 0.0417(7) Uani 1 1 d . . . . .
Cl6 Cl 0.8625(3) 1.0316(2) 0.30911(18) 0.0416(7) Uani 1 1 d . . . . .
Cl7 Cl 0.8556(4) 0.8203(2) 0.27282(19) 0.0474(8) Uani 1 1 d . . . . .
Cl8 Cl 0.5618(4) 0.9159(2) 0.19223(18) 0.0468(8) Uani 1 1 d . . . . .
Cl2 Cl 0.5463(4) 0.5551(2) 0.23787(19) 0.0451(8) Uani 1 1 d . . . . .
P4 P 0.2210(4) 0.7327(2) 0.18027(17) 0.0342(7) Uani 1 1 d . . . . .
P2 P 0.4229(4) 0.7447(2) 0.26230(17) 0.0363(7) Uani 1 1 d . . . . .
Cl4 Cl 0.7103(4) 0.3749(2) 0.2111(2) 0.0526(9) Uani 1 1 d . . . . .
P3 P 0.2287(4) 0.8240(2) 0.27461(18) 0.0371(8) Uani 1 1 d . . . . .
Cl1 Cl 0.4147(5) 0.3841(2) 0.3067(2) 0.0640(11) Uani 1 1 d . . . . .
Cl3 Cl 0.3570(4) 0.3928(3) 0.1174(2) 0.0615(10) Uani 1 1 d . . . . .
Al1 Al 0.5062(5) 0.4238(3) 0.2186(2) 0.0441(10) Uani 1 1 d . . . . .
Cl12 Cl 0.9642(7) 0.2802(3) 0.3585(3) 0.0865(15) Uani 1 1 d . . . . .
Cl11 Cl 0.8765(7) 0.3989(4) 0.4678(3) 0.0930(16) Uani 1 1 d . . . . .
Cl10 Cl -0.0247(7) 0.2926(4) 0.0721(4) 0.102(2) Uani 1 1 d . . . . .
Cl9 Cl 0.1586(8) 0.1906(4) 0.1500(4) 0.112(2) Uani 1 1 d . . . . .
C13 C 0.3748(14) 0.8661(8) 0.5400(7) 0.035(3) Uani 1 1 d . . . . .
H13 H 0.338816 0.910575 0.566253 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5047(13) 0.8365(7) 0.5723(6) 0.032(3) Uani 1 1 d . . . . .
C12 C 0.2957(13) 0.8326(7) 0.4703(6) 0.031(3) Uani 1 1 d . . . . .
C16 C 0.4853(13) 0.7361(7) 0.4658(7) 0.034(3) Uani 1 1 d . . . . .
C38 C 0.4187(13) 0.6685(9) 0.0734(7) 0.039(3) Uani 1 1 d . . . . .
H38 H 0.393244 0.652789 0.120161 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1001(12) 0.6444(9) 0.1607(7) 0.037(3) Uani 1 1 d . . . . .
C23 C 0.5464(13) 0.6640(8) 0.4294(7) 0.034(3) Uani 1 1 d . . . . .
H23 H 0.486121 0.649838 0.379350 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2505(14) 0.7797(7) 0.1025(7) 0.033(3) Uani 1 1 d . . . . .
C15 C 0.5542(15) 0.7707(8) 0.5341(7) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.639392 0.748713 0.556235 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3601(13) 0.7700(7) 0.4335(6) 0.031(2) Uani 1 1 d . . . . .
C17 C 0.1549(13) 0.8679(8) 0.4431(7) 0.037(3) Uani 1 1 d . . . . .
H17 H 0.115264 0.837800 0.393291 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0616(16) 0.8838(9) 0.1221(8) 0.046(3) Uani 1 1 d . . . . .
H32 H 0.045521 0.849124 0.160813 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5813(16) 0.8764(9) 0.6474(7) 0.045(3) Uani 1 1 d . . . . .
H20 H 0.575192 0.936219 0.648285 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0067(15) 0.6327(8) 0.3331(8) 0.040(3) Uani 1 1 d . . . . .
H2 H -0.053326 0.679806 0.338607 0.047 Uiso 1 1 calc R U . . .
C1 C 0.1585(14) 0.6391(9) 0.3337(6) 0.038(3) Uani 1 1 d . . . . .
C28 C 0.2255(17) 0.8894(9) 0.0292(7) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.183309 0.937690 0.018090 0.058 Uiso 1 1 calc R U . . .
C4 C 0.0716(15) 0.5043(8) 0.3177(7) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.065068 0.443595 0.308463 0.047 Uiso 1 1 calc R U . . .
C39 C 0.5829(15) 0.6787(10) 0.0816(8) 0.049(3) Uani 1 1 d . . . . .
H39A H 0.621468 0.626073 0.086402 0.073 Uiso 1 1 calc R U . . .
H39B H 0.623797 0.717311 0.125375 0.073 Uiso 1 1 calc R U . . .
H39C H 0.611008 0.699538 0.038350 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1808(15) 0.8499(8) 0.0846(7) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.0092(16) 0.5084(9) 0.1389(8) 0.044(3) Uani 1 1 d . . . . .
H9 H 0.002732 0.447640 0.130634 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5275(16) 0.5896(9) 0.4694(8) 0.046(3) Uani 1 1 d . . . . .
H24A H 0.422902 0.576454 0.470586 0.069 Uiso 1 1 calc R U . . .
H24B H 0.582222 0.601559 0.519591 0.069 Uiso 1 1 calc R U . . .
H24C H 0.565189 0.543093 0.443573 0.069 Uiso 1 1 calc R U . . .
C19 C 0.184(2) 0.9572(9) 0.4333(10) 0.061(4) Uani 1 1 d . . . . .
H19A H 0.252330 0.962133 0.398815 0.091 Uiso 1 1 calc R U . . .
H19B H 0.227040 0.988807 0.480684 0.091 Uiso 1 1 calc R U . . .
H19C H 0.091091 0.977832 0.414196 0.091 Uiso 1 1 calc R U . . .
C7 C -0.0549(14) 0.6398(8) 0.1600(8) 0.042(3) Uani 1 1 d . . . . .
H7 H -0.113525 0.687091 0.168091 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3501(15) 0.7466(8) 0.0597(7) 0.038(3) Uani 1 1 d . . . . .
C35 C 0.3734(18) 0.9049(10) -0.0707(9) 0.055(4) Uani 1 1 d . . . . .
H35 H 0.357039 0.963205 -0.058016 0.067 Uiso 1 1 calc R U . . .
C29 C 0.3333(17) 0.8598(10) -0.0117(7) 0.048(3) Uani 1 1 d . . . . .
C5 C 0.1974(16) 0.5558(8) 0.3237(7) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.297873 0.539105 0.320464 0.047 Uiso 1 1 calc R U . . .
C18 C 0.0382(17) 0.8526(12) 0.4907(8) 0.058(4) Uani 1 1 d . . . . .
H18A H -0.056935 0.866242 0.466339 0.087 Uiso 1 1 calc R U . . .
H18B H 0.066656 0.886524 0.538306 0.087 Uiso 1 1 calc R U . . .
H18C H 0.030295 0.795096 0.497878 0.087 Uiso 1 1 calc R U . . .
C8 C -0.1115(17) 0.5562(9) 0.1458(8) 0.047(3) Uani 1 1 d . . . . .
H8 H -0.216293 0.534479 0.143252 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4987(17) 0.8502(10) 0.7051(8) 0.051(4) Uani 1 1 d . . . . .
H21A H 0.395972 0.861844 0.693437 0.077 Uiso 1 1 calc R U . . .
H21B H 0.543870 0.879919 0.752935 0.077 Uiso 1 1 calc R U . . .
H21C H 0.502311 0.791635 0.706345 0.077 Uiso 1 1 calc R U . . .
C3 C -0.0479(15) 0.5510(8) 0.3258(8) 0.040(3) Uani 1 1 d . . . . .
H3 H -0.152572 0.529367 0.323861 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3850(16) 0.7875(9) 0.0034(7) 0.045(3) Uani 1 1 d . . . . .
H30 H 0.448558 0.764029 -0.026595 0.054 Uiso 1 1 calc R U . . .
C40 C 0.3525(17) 0.5988(10) 0.0112(8) 0.050(4) Uani 1 1 d . . . . .
H40A H 0.355057 0.617641 -0.036368 0.074 Uiso 1 1 calc R U . . .
H40B H 0.250454 0.582550 0.015316 0.074 Uiso 1 1 calc R U . . .
H40C H 0.410228 0.552092 0.015345 0.074 Uiso 1 1 calc R U . . .
C10 C 0.1397(16) 0.5617(9) 0.1471(8) 0.045(3) Uani 1 1 d . . . . .
H10 H 0.240788 0.545463 0.144760 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7051(16) 0.6822(9) 0.4192(8) 0.047(3) Uani 1 1 d . . . . .
H25A H 0.741516 0.632155 0.399058 0.071 Uiso 1 1 calc R U . . .
H25B H 0.766205 0.703495 0.466640 0.071 Uiso 1 1 calc R U . . .
H25C H 0.709553 0.722755 0.385449 0.071 Uiso 1 1 calc R U . . .
C37 C 0.5307(19) 0.9018(13) -0.0791(10) 0.067(5) Uani 1 1 d . . . . .
H37A H 0.541191 0.851141 -0.109653 0.100 Uiso 1 1 calc R U . . .
H37B H 0.592012 0.903840 -0.030813 0.100 Uiso 1 1 calc R U . . .
H37C H 0.562234 0.948323 -0.102424 0.100 Uiso 1 1 calc R U . . .
C22 C 0.7421(15) 0.8646(11) 0.6655(9) 0.057(4) Uani 1 1 d . . . . .
H22A H 0.790997 0.877101 0.624823 0.086 Uiso 1 1 calc R U . . .
H22B H 0.752718 0.808014 0.673419 0.086 Uiso 1 1 calc R U . . .
H22C H 0.787301 0.900960 0.710032 0.086 Uiso 1 1 calc R U . . .
C33 C 0.110(2) 0.9704(10) 0.1604(10) 0.062(4) Uani 1 1 d . . . . .
H33A H 0.119756 1.006921 0.123688 0.093 Uiso 1 1 calc R U . . .
H33B H 0.204256 0.971457 0.193001 0.093 Uiso 1 1 calc R U . . .
H33C H 0.035493 0.988323 0.189124 0.093 Uiso 1 1 calc R U . . .
C34 C -0.0862(18) 0.8768(14) 0.0669(10) 0.074(6) Uani 1 1 d . . . . .
H34A H -0.072894 0.907918 0.026609 0.112 Uiso 1 1 calc R U . . .
H34B H -0.162596 0.898656 0.092017 0.112 Uiso 1 1 calc R U . . .
H34C H -0.115848 0.819586 0.047260 0.112 Uiso 1 1 calc R U . . .
C36 C 0.273(2) 0.8724(13) -0.1417(9) 0.071(5) Uani 1 1 d . . . . .
H36A H 0.283171 0.909651 -0.177851 0.106 Uiso 1 1 calc R U . . .
H36B H 0.170635 0.867733 -0.133559 0.106 Uiso 1 1 calc R U . . .
H36C H 0.298803 0.818717 -0.159949 0.106 Uiso 1 1 calc R U . . .
C42 C 0.813(2) 0.3160(13) 0.3968(11) 0.076(5) Uani 1 1 d . . . . .
H42A H 0.762638 0.271318 0.417020 0.091 Uiso 1 1 calc R U . . .
H42B H 0.740979 0.333968 0.358124 0.091 Uiso 1 1 calc R U . . .
C41 C 0.056(2) 0.2752(13) 0.1580(13) 0.082(6) Uani 1 1 d . . . . .
H41A H -0.020299 0.264753 0.187900 0.098 Uiso 1 1 calc R U . . .
H41B H 0.122091 0.323766 0.182743 0.098 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 C2 1.977(14) . ?
Fe1 C1 2.002(13) . ?
Fe1 C6 2.020(14) . ?
Fe1 C5 2.029(14) . ?
Fe1 C7 2.032(14) . ?
Fe1 C4 2.036(14) . ?
Fe1 C10 2.042(15) . ?
Fe1 C3 2.051(13) . ?
Fe1 C9 2.051(14) . ?
Fe1 C8 2.062(14) . ?
P1 C1 1.743(15) . ?
P1 C11 1.806(12) . ?
P1 P3 2.171(4) . ?
P1 P2 2.185(4) . ?
Al2 Cl6 2.119(5) . ?
Al2 Cl8 2.129(5) . ?
Al2 Cl5 2.140(5) . ?
Al2 Cl7 2.168(5) . ?
Cl2 Al1 2.164(6) . ?
P4 C6 1.740(14) . ?
P4 C26 1.778(13) . ?
P4 P3 2.173(5) . ?
P4 P2 2.194(5) . ?
P2 P3 2.336(5) . ?
Cl4 Al1 2.132(5) . ?
Cl1 Al1 2.118(6) . ?
Cl3 Al1 2.133(6) . ?
Cl12 C42 1.78(2) . ?
Cl11 C42 1.79(2) . ?
Cl10 C41 1.72(2) . ?
Cl9 C41 1.76(2) . ?
C13 C14 1.406(17) . ?
C13 C12 1.413(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(18) . ?
C14 C20 1.515(18) . ?
C12 C11 1.405(17) . ?
C12 C17 1.509(16) . ?
C16 C15 1.367(19) . ?
C16 C11 1.407(17) . ?
C16 C23 1.501(17) . ?
C38 C39 1.497(18) . ?
C38 C31 1.520(18) . ?
C38 C40 1.551(19) . ?
C38 H38 1.0000 . ?
C6 C7 1.429(17) . ?
C6 C10 1.454(19) . ?
C23 C25 1.523(18) . ?
C23 C24 1.534(18) . ?
C23 H23 1.0000 . ?
C26 C31 1.417(17) . ?
C26 C27 1.426(18) . ?
C15 H15 0.9500 . ?
C17 C19 1.526(19) . ?
C17 C18 1.53(2) . ?
C17 H17 1.0000 . ?
C32 C27 1.510(18) . ?
C32 C33 1.53(2) . ?
C32 C34 1.56(2) . ?
C32 H32 1.0000 . ?
C20 C21 1.50(2) . ?
C20 C22 1.505(19) . ?
C20 H20 1.0000 . ?
C2 C3 1.397(18) . ?
C2 C1 1.400(18) . ?
C2 H2 1.0000 . ?
C1 C5 1.457(19) . ?
C28 C27 1.39(2) . ?
C28 C29 1.43(2) . ?
C28 H28 0.9500 . ?
C4 C5 1.37(2) . ?
C4 C3 1.418(18) . ?
C4 H4 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C9 C10 1.42(2) . ?
C9 C8 1.43(2) . ?
C9 H9 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C7 C8 1.43(2) . ?
C7 H7 1.0000 . ?
C31 C30 1.386(19) . ?
C35 C29 1.48(2) . ?
C35 C37 1.49(2) . ?
C35 C36 1.51(2) . ?
C35 H35 1.0000 . ?
C29 C30 1.37(2) . ?
C5 H5 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 1.0000 . ?
C30 H30 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C10 H10 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 41.2(5) . . ?
C2 Fe1 C6 121.7(5) . . ?
C1 Fe1 C6 105.5(5) . . ?
C2 Fe1 C5 69.3(5) . . ?
C1 Fe1 C5 42.4(5) . . ?
C6 Fe1 C5 122.9(5) . . ?
C2 Fe1 C7 106.3(6) . . ?
C1 Fe1 C7 121.2(6) . . ?
C6 Fe1 C7 41.3(5) . . ?
C5 Fe1 C7 159.6(5) . . ?
C2 Fe1 C4 68.6(5) . . ?
C1 Fe1 C4 69.1(6) . . ?
C6 Fe1 C4 158.6(5) . . ?
C5 Fe1 C4 39.5(5) . . ?
C7 Fe1 C4 159.2(5) . . ?
C2 Fe1 C10 159.1(6) . . ?
C1 Fe1 C10 122.2(5) . . ?
C6 Fe1 C10 41.9(5) . . ?
C5 Fe1 C10 106.9(6) . . ?
C7 Fe1 C10 69.8(6) . . ?
C4 Fe1 C10 122.2(5) . . ?
C2 Fe1 C3 40.5(5) . . ?
C1 Fe1 C3 68.8(6) . . ?
C6 Fe1 C3 158.5(5) . . ?
C5 Fe1 C3 67.7(6) . . ?
C7 Fe1 C3 122.6(5) . . ?
C4 Fe1 C3 40.6(5) . . ?
C10 Fe1 C3 158.6(6) . . ?
C2 Fe1 C9 158.9(6) . . ?
C1 Fe1 C9 158.9(5) . . ?
C6 Fe1 C9 69.3(5) . . ?
C5 Fe1 C9 122.2(5) . . ?
C7 Fe1 C9 69.1(6) . . ?
C4 Fe1 C9 107.9(5) . . ?
C10 Fe1 C9 40.5(6) . . ?
C3 Fe1 C9 123.3(6) . . ?
C2 Fe1 C8 122.5(6) . . ?
C1 Fe1 C8 158.1(6) . . ?
C6 Fe1 C8 69.0(6) . . ?
C5 Fe1 C8 158.3(6) . . ?
C7 Fe1 C8 40.8(6) . . ?
C4 Fe1 C8 123.6(6) . . ?
C10 Fe1 C8 68.7(6) . . ?
C3 Fe1 C8 108.2(6) . . ?
C9 Fe1 C8 40.8(6) . . ?
C1 P1 C11 115.1(6) . . ?
C1 P1 P3 122.7(5) . . ?
C11 P1 P3 110.6(4) . . ?
C1 P1 P2 121.6(4) . . ?
C11 P1 P2 112.6(4) . . ?
P3 P1 P2 64.87(15) . . ?
Cl6 Al2 Cl8 112.0(2) . . ?
Cl6 Al2 Cl5 109.7(2) . . ?
Cl8 Al2 Cl5 109.5(2) . . ?
Cl6 Al2 Cl7 109.1(2) . . ?
Cl8 Al2 Cl7 108.1(2) . . ?
Cl5 Al2 Cl7 108.2(2) . . ?
C6 P4 C26 114.7(6) . . ?
C6 P4 P3 124.0(4) . . ?
C26 P4 P3 110.5(4) . . ?
C6 P4 P2 122.4(5) . . ?
C26 P4 P2 111.2(4) . . ?
P3 P4 P2 64.67(15) . . ?
P1 P2 P4 85.65(16) . . ?
P1 P2 P3 57.27(14) . . ?
P4 P2 P3 57.22(14) . . ?
P1 P3 P4 86.53(17) . . ?
P1 P3 P2 57.86(14) . . ?
P4 P3 P2 58.11(14) . . ?
Cl1 Al1 Cl4 111.1(2) . . ?
Cl1 Al1 Cl3 111.3(3) . . ?
Cl4 Al1 Cl3 110.3(2) . . ?
Cl1 Al1 Cl2 108.5(2) . . ?
Cl4 Al1 Cl2 108.4(2) . . ?
Cl3 Al1 Cl2 107.2(2) . . ?
C14 C13 C12 122.7(11) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 118.0(11) . . ?
C15 C14 C20 123.2(11) . . ?
C13 C14 C20 118.8(11) . . ?
C11 C12 C13 115.1(10) . . ?
C11 C12 C17 127.3(11) . . ?
C13 C12 C17 117.6(11) . . ?
C15 C16 C11 117.9(12) . . ?
C15 C16 C23 118.5(11) . . ?
C11 C16 C23 123.6(11) . . ?
C39 C38 C31 112.4(12) . . ?
C39 C38 C40 110.5(11) . . ?
C31 C38 C40 110.3(11) . . ?
C39 C38 H38 107.8 . . ?
C31 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C7 C6 C10 107.8(12) . . ?
C7 C6 P4 125.9(10) . . ?
C10 C6 P4 126.2(9) . . ?
C7 C6 Fe1 69.8(8) . . ?
C10 C6 Fe1 69.8(8) . . ?
P4 C6 Fe1 122.7(6) . . ?
C16 C23 C25 113.1(11) . . ?
C16 C23 C24 111.3(10) . . ?
C25 C23 C24 111.8(10) . . ?
C16 C23 H23 106.7 . . ?
C25 C23 H23 106.7 . . ?
C24 C23 H23 106.7 . . ?
C31 C26 C27 120.6(11) . . ?
C31 C26 P4 117.6(9) . . ?
C27 C26 P4 121.8(9) . . ?
C16 C15 C14 122.6(13) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C12 C11 C16 123.3(11) . . ?
C12 C11 P1 119.1(9) . . ?
C16 C11 P1 117.5(9) . . ?
C12 C17 C19 111.4(12) . . ?
C12 C17 C18 111.6(11) . . ?
C19 C17 C18 113.6(13) . . ?
C12 C17 H17 106.6 . . ?
C19 C17 H17 106.6 . . ?
C18 C17 H17 106.6 . . ?
C27 C32 C33 111.3(13) . . ?
C27 C32 C34 110.4(12) . . ?
C33 C32 C34 113.1(14) . . ?
C27 C32 H32 107.3 . . ?
C33 C32 H32 107.3 . . ?
C34 C32 H32 107.3 . . ?
C21 C20 C22 111.4(13) . . ?
C21 C20 C14 110.0(12) . . ?
C22 C20 C14 114.9(12) . . ?
C21 C20 H20 106.7 . . ?
C22 C20 H20 106.7 . . ?
C14 C20 H20 106.7 . . ?
C3 C2 C1 110.0(12) . . ?
C3 C2 Fe1 72.6(8) . . ?
C1 C2 Fe1 70.4(8) . . ?
C3 C2 H2 125.0 . . ?
C1 C2 H2 125.0 . . ?
Fe1 C2 H2 125.0 . . ?
C2 C1 C5 105.7(12) . . ?
C2 C1 P1 127.5(10) . . ?
C5 C1 P1 126.7(10) . . ?
C2 C1 Fe1 68.4(8) . . ?
C5 C1 Fe1 69.8(7) . . ?
P1 C1 Fe1 124.4(7) . . ?
C27 C28 C29 122.2(14) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C5 C4 C3 109.2(12) . . ?
C5 C4 Fe1 70.0(8) . . ?
C3 C4 Fe1 70.3(8) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.4 . . ?
Fe1 C4 H4 125.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C27 C26 117.9(12) . . ?
C28 C27 C32 118.1(12) . . ?
C26 C27 C32 124.0(12) . . ?
C10 C9 C8 108.6(13) . . ?
C10 C9 Fe1 69.4(8) . . ?
C8 C9 Fe1 70.0(8) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 125.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C7 C6 108.1(12) . . ?
C8 C7 Fe1 70.7(8) . . ?
C6 C7 Fe1 68.9(8) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C30 C31 C26 118.1(12) . . ?
C30 C31 C38 119.5(12) . . ?
C26 C31 C38 122.5(11) . . ?
C29 C35 C37 113.0(14) . . ?
C29 C35 C36 109.4(14) . . ?
C37 C35 C36 110.6(15) . . ?
C29 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C30 C29 C28 116.9(13) . . ?
C30 C29 C35 124.2(13) . . ?
C28 C29 C35 118.8(14) . . ?
C4 C5 C1 108.1(12) . . ?
C4 C5 Fe1 70.5(8) . . ?
C1 C5 Fe1 67.9(7) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 C9 108.1(13) . . ?
C7 C8 Fe1 68.5(8) . . ?
C9 C8 Fe1 69.2(8) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C3 C4 107.0(12) . . ?
C2 C3 Fe1 66.9(8) . . ?
C4 C3 Fe1 69.1(8) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
Fe1 C3 H3 126.5 . . ?
C29 C30 C31 123.9(13) . . ?
C29 C30 H30 118.0 . . ?
C31 C30 H30 118.0 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C9 C10 C6 107.5(12) . . ?
C9 C10 Fe1 70.1(8) . . ?
C6 C10 Fe1 68.2(7) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe1 C10 H10 126.3 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl12 C42 Cl11 110.0(11) . . ?
Cl12 C42 H42A 109.7 . . ?
Cl11 C42 H42A 109.7 . . ?
Cl12 C42 H42B 109.7 . . ?
Cl11 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
Cl10 C41 Cl9 109.6(13) . . ?
Cl10 C41 H41A 109.7 . . ?
Cl9 C41 H41A 109.7 . . ?
Cl10 C41 H41B 109.7 . . ?
Cl9 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?

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
C12 C13 C14 C15 -1.3(19) . . . . ?
C12 C13 C14 C20 -179.8(12) . . . . ?
C14 C13 C12 C11 -3.2(18) . . . . ?
C14 C13 C12 C17 177.8(12) . . . . ?
C26 P4 C6 C7 -92.2(12) . . . . ?
P3 P4 C6 C7 48.5(14) . . . . ?
P2 P4 C6 C7 128.0(11) . . . . ?
C26 P4 C6 C10 92.4(13) . . . . ?
P3 P4 C6 C10 -126.8(10) . . . . ?
P2 P4 C6 C10 -47.4(13) . . . . ?
C26 P4 C6 Fe1 -179.7(6) . . . . ?
P3 P4 C6 Fe1 -39.0(9) . . . . ?
P2 P4 C6 Fe1 40.5(9) . . . . ?
C15 C16 C23 C25 -59.3(15) . . . . ?
C11 C16 C23 C25 121.0(13) . . . . ?
C15 C16 C23 C24 67.6(15) . . . . ?
C11 C16 C23 C24 -112.2(14) . . . . ?
C6 P4 C26 C31 -79.8(11) . . . . ?
P3 P4 C26 C31 134.2(9) . . . . ?
P2 P4 C26 C31 64.4(11) . . . . ?
C6 P4 C26 C27 102.2(11) . . . . ?
P3 P4 C26 C27 -43.8(12) . . . . ?
P2 P4 C26 C27 -113.6(10) . . . . ?
C11 C16 C15 C14 0.6(19) . . . . ?
C23 C16 C15 C14 -179.1(12) . . . . ?
C13 C14 C15 C16 2.7(19) . . . . ?
C20 C14 C15 C16 -178.9(13) . . . . ?
C13 C12 C11 C16 6.7(18) . . . . ?
C17 C12 C11 C16 -174.3(12) . . . . ?
C13 C12 C11 P1 -175.3(9) . . . . ?
C17 C12 C11 P1 3.6(18) . . . . ?
C15 C16 C11 C12 -5.7(19) . . . . ?
C23 C16 C11 C12 174.1(12) . . . . ?
C15 C16 C11 P1 176.3(10) . . . . ?
C23 C16 C11 P1 -3.9(16) . . . . ?
C1 P1 C11 C12 -96.2(11) . . . . ?
P3 P1 C11 C12 48.2(11) . . . . ?
P2 P1 C11 C12 118.6(9) . . . . ?
C1 P1 C11 C16 81.9(11) . . . . ?
P3 P1 C11 C16 -133.7(9) . . . . ?
P2 P1 C11 C16 -63.3(10) . . . . ?
C11 C12 C17 C19 -115.7(15) . . . . ?
C13 C12 C17 C19 63.2(16) . . . . ?
C11 C12 C17 C18 116.2(15) . . . . ?
C13 C12 C17 C18 -64.9(16) . . . . ?
C15 C14 C20 C21 -102.9(15) . . . . ?
C13 C14 C20 C21 75.5(15) . . . . ?
C15 C14 C20 C22 24(2) . . . . ?
C13 C14 C20 C22 -157.8(14) . . . . ?
C3 C2 C1 C5 1.9(15) . . . . ?
Fe1 C2 C1 C5 -60.2(8) . . . . ?
C3 C2 C1 P1 179.6(10) . . . . ?
Fe1 C2 C1 P1 117.5(10) . . . . ?
C3 C2 C1 Fe1 62.1(10) . . . . ?
C11 P1 C1 C2 90.9(13) . . . . ?
P3 P1 C1 C2 -48.7(13) . . . . ?
P2 P1 C1 C2 -127.4(10) . . . . ?
C11 P1 C1 C5 -91.9(11) . . . . ?
P3 P1 C1 C5 128.5(10) . . . . ?
P2 P1 C1 C5 49.9(12) . . . . ?
C11 P1 C1 Fe1 178.8(7) . . . . ?
P3 P1 C1 Fe1 39.2(9) . . . . ?
P2 P1 C1 Fe1 -39.4(10) . . . . ?
C29 C28 C27 C26 3(2) . . . . ?
C29 C28 C27 C32 -177.2(13) . . . . ?
C31 C26 C27 C28 -6.8(19) . . . . ?
P4 C26 C27 C28 171.1(10) . . . . ?
C31 C26 C27 C32 173.2(13) . . . . ?
P4 C26 C27 C32 -8.9(19) . . . . ?
C33 C32 C27 C28 -61.5(17) . . . . ?
C34 C32 C27 C28 64.9(18) . . . . ?
C33 C32 C27 C26 118.5(15) . . . . ?
C34 C32 C27 C26 -115.1(16) . . . . ?
C10 C6 C7 C8 -0.4(15) . . . . ?
P4 C6 C7 C8 -176.5(10) . . . . ?
Fe1 C6 C7 C8 -60.2(10) . . . . ?
C10 C6 C7 Fe1 59.7(9) . . . . ?
P4 C6 C7 Fe1 -116.4(10) . . . . ?
C27 C26 C31 C30 4.3(19) . . . . ?
P4 C26 C31 C30 -173.7(10) . . . . ?
C27 C26 C31 C38 -175.6(12) . . . . ?
P4 C26 C31 C38 6.4(17) . . . . ?
C39 C38 C31 C30 52.7(17) . . . . ?
C40 C38 C31 C30 -71.1(16) . . . . ?
C39 C38 C31 C26 -127.4(14) . . . . ?
C40 C38 C31 C26 108.7(14) . . . . ?
C27 C28 C29 C30 4(2) . . . . ?
C27 C28 C29 C35 179.1(14) . . . . ?
C37 C35 C29 C30 -38(2) . . . . ?
C36 C35 C29 C30 86(2) . . . . ?
C37 C35 C29 C28 146.8(15) . . . . ?
C36 C35 C29 C28 -89.5(18) . . . . ?
C3 C4 C5 C1 -2.0(15) . . . . ?
Fe1 C4 C5 C1 57.6(8) . . . . ?
C3 C4 C5 Fe1 -59.6(10) . . . . ?
C2 C1 C5 C4 0.0(14) . . . . ?
P1 C1 C5 C4 -177.7(10) . . . . ?
Fe1 C1 C5 C4 -59.3(9) . . . . ?
C2 C1 C5 Fe1 59.3(9) . . . . ?
P1 C1 C5 Fe1 -118.4(10) . . . . ?
C6 C7 C8 C9 1.1(16) . . . . ?
Fe1 C7 C8 C9 -58.0(10) . . . . ?
C6 C7 C8 Fe1 59.0(9) . . . . ?
C10 C9 C8 C7 -1.3(16) . . . . ?
Fe1 C9 C8 C7 57.5(10) . . . . ?
C10 C9 C8 Fe1 -58.8(10) . . . . ?
C1 C2 C3 C4 -3.1(16) . . . . ?
Fe1 C2 C3 C4 57.6(9) . . . . ?
C1 C2 C3 Fe1 -60.8(9) . . . . ?
C5 C4 C3 C2 3.1(15) . . . . ?
Fe1 C4 C3 C2 -56.3(9) . . . . ?
C5 C4 C3 Fe1 59.4(10) . . . . ?
C28 C29 C30 C31 -6(2) . . . . ?
C35 C29 C30 C31 178.4(15) . . . . ?
C26 C31 C30 C29 3(2) . . . . ?
C38 C31 C30 C29 -177.5(14) . . . . ?
C8 C9 C10 C6 1.0(16) . . . . ?
Fe1 C9 C10 C6 -58.2(9) . . . . ?
C8 C9 C10 Fe1 59.2(10) . . . . ?
C7 C6 C10 C9 -0.4(15) . . . . ?
P4 C6 C10 C9 175.7(10) . . . . ?
Fe1 C6 C10 C9 59.3(10) . . . . ?
C7 C6 C10 Fe1 -59.7(9) . . . . ?
P4 C6 C10 Fe1 116.4(10) . . . . ?

_refine_diff_density_max         2.260
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.236



# start Validation Reply Form
_vrf_PLAT084_sv0857              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.41 Report
RESPONSE: Poor data quality due to poorly defracting thin needle-shaped crystals.   
;
_vrf_PLAT341_sv0857              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01912 Ang.
RESPONSE: Poor data quality due to poorly defracting thin needle-shaped crystals.
;
# end Validation Reply Form
