# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sun33
_database_code_depnum_ccdc_archive 'CCDC 1936211'
loop_
_audit_author_name
_audit_author_address
sduxiesq
;Shandong University
China
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H52 Fe P4 Si'
_chemical_formula_sum            'C48 H52 Fe P4 Si'
_chemical_formula_weight         836.71
_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 0.0148 0.0070 '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 -0.2786 2.5796 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2489 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   18.4493(2)
_cell_length_b                   21.2072(2)
_cell_length_c                   10.7787(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4217.25(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37567
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.44
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   0.418
_shelx_estimated_absorpt_T_min   0.401
_exptl_absorpt_coefficient_mu    3.197
_exptl_absorpt_correction_T_max  0.6794
_exptl_absorpt_correction_T_min  0.1226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
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.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22903
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         4.133
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            Dectris
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4682
_reflns_number_total             5184
_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 (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         0.297
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.049
_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)+(0.0441P)²+1.4036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0789
_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. Others
 Fixed Sof: H23A(0.5) H23B(0.5) H23C(0.5)
3.a Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_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 0.69724(2) 0.7500 0.56878(2) 0.01990(7) Uani 1 2 d S T P . .
H H 0.7573(15) 0.7500 0.472(3) 0.042(7) Uiso 1 2 d S T P . .
P1 P 0.71809(2) 0.65188(2) 0.51397(3) 0.02291(8) Uani 1 1 d . . . . .
P2 P 0.59733(3) 0.7500 0.68594(5) 0.02897(11) Uani 1 2 d S T P . .
P3 P 0.77876(3) 0.7500 0.72566(5) 0.03001(12) Uani 1 2 d S T P . .
Si1 Si 0.62582(3) 0.7500 0.39029(5) 0.02036(10) Uani 1 2 d S T P . .
C1 C 0.81223(7) 0.62206(6) 0.52516(14) 0.0275(3) Uani 1 1 d . . . . .
C2 C 0.86377(8) 0.64929(7) 0.44665(15) 0.0332(3) Uani 1 1 d . . . . .
H2 H 0.8494 0.6815 0.3905 0.040 Uiso 1 1 calc R . . . .
C3 C 0.93559(9) 0.63005(9) 0.44950(16) 0.0402(4) Uani 1 1 d . . . . .
H3 H 0.9698 0.6488 0.3950 0.048 Uiso 1 1 calc R . . . .
C4 C 0.95763(9) 0.58367(9) 0.53130(18) 0.0455(4) Uani 1 1 d . . . . .
H4 H 1.0070 0.5709 0.5339 0.055 Uiso 1 1 calc R . . . .
C5 C 0.90761(9) 0.55608(8) 0.60906(18) 0.0440(4) Uani 1 1 d . . . . .
H5 H 0.9225 0.5242 0.6654 0.053 Uiso 1 1 calc R . . . .
C6 C 0.83519(8) 0.57483(7) 0.60534(15) 0.0341(3) Uani 1 1 d . . . . .
H6 H 0.8010 0.5550 0.6585 0.041 Uiso 1 1 calc R . . . .
C7 C 0.66713(8) 0.58284(6) 0.57631(14) 0.0285(3) Uani 1 1 d . . . . .
C8 C 0.66212(9) 0.57451(7) 0.70431(15) 0.0361(3) Uani 1 1 d . . . . .
H8 H 0.6867 0.6030 0.7578 0.043 Uiso 1 1 calc R . . . .
C9 C 0.62204(9) 0.52545(8) 0.75571(18) 0.0417(4) Uani 1 1 d . . . . .
H9 H 0.6201 0.5204 0.8432 0.050 Uiso 1 1 calc R . . . .
C10 C 0.58527(9) 0.48423(8) 0.67988(19) 0.0462(4) Uani 1 1 d . . . . .
H10 H 0.5571 0.4512 0.7147 0.055 Uiso 1 1 calc R . . . .
C11 C 0.58968(11) 0.49129(9) 0.5534(2) 0.0513(5) Uani 1 1 d . . . . .
H11 H 0.5650 0.4625 0.5007 0.062 Uiso 1 1 calc R . . . .
C12 C 0.63014(9) 0.54041(8) 0.50171(17) 0.0406(4) Uani 1 1 d . . . . .
H12 H 0.6323 0.5448 0.4141 0.049 Uiso 1 1 calc R . . . .
C13 C 0.70402(7) 0.63928(6) 0.34702(13) 0.0256(3) Uani 1 1 d . . . . .
C14 C 0.65440(7) 0.67986(6) 0.29175(12) 0.0237(3) Uani 1 1 d . . . . .
C15 C 0.63471(8) 0.66839(7) 0.16811(14) 0.0318(3) Uani 1 1 d . . . . .
H15 H 0.5989 0.6941 0.1300 0.038 Uiso 1 1 calc R . . . .
C16 C 0.66663(10) 0.62007(8) 0.10055(15) 0.0377(3) Uani 1 1 d . . . . .
H16 H 0.6525 0.6128 0.0170 0.045 Uiso 1 1 calc R . . . .
C17 C 0.71927(9) 0.58240(8) 0.15533(16) 0.0390(4) Uani 1 1 d . . . . .
H17 H 0.7432 0.5509 0.1080 0.047 Uiso 1 1 calc R . . . .
C18 C 0.73681(9) 0.59090(7) 0.27886(15) 0.0350(3) Uani 1 1 d . . . . .
H18 H 0.7711 0.5639 0.3175 0.042 Uiso 1 1 calc R . . . .
C19 C 0.52257(10) 0.7500 0.37279(17) 0.0251(4) Uani 1 2 d S T P . .
C20 C 0.48265(8) 0.69412(7) 0.36724(15) 0.0336(3) Uani 1 1 d . . . . .
H20 H 0.5077 0.6550 0.3688 0.040 Uiso 1 1 calc R . . . .
C21 C 0.40727(8) 0.69393(9) 0.35943(16) 0.0409(4) Uani 1 1 d . . . . .
H21 H 0.3818 0.6550 0.3565 0.049 Uiso 1 1 calc R . . . .
C22 C 0.36952(12) 0.7500 0.3559(2) 0.0400(5) Uani 1 2 d S T P . .
H22 H 0.3181 0.7500 0.3511 0.048 Uiso 1 2 calc RS T P . .
C23 C 0.60021(18) 0.7500 0.8561(3) 0.0834(13) Uani 1 2 d S T P . .
H23A H 0.6326 0.7836 0.8848 0.125 Uiso 0.5 1 calc R . . A -1
H23B H 0.6182 0.7092 0.8855 0.125 Uiso 0.5 1 calc R . . A -1
H23C H 0.5514 0.7572 0.8888 0.125 Uiso 0.5 1 calc R . . A -1
C24 C 0.53405(10) 0.68375(8) 0.6680(2) 0.0482(5) Uani 1 1 d . . . . .
H24A H 0.5253 0.6761 0.5795 0.072 Uiso 1 1 calc R . . . .
H24B H 0.4881 0.6939 0.7090 0.072 Uiso 1 1 calc R . . . .
H24C H 0.5550 0.6458 0.7057 0.072 Uiso 1 1 calc R . . . .
C25 C 0.87467(13) 0.7500 0.6855(3) 0.0467(6) Uani 1 2 d S T P . .
C26 C 0.78257(10) 0.81465(9) 0.83952(16) 0.0430(4) Uani 1 1 d . . . . .
H26A H 0.7914 0.8546 0.7963 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.8219 0.8067 0.8985 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.7364 0.8170 0.8843 0.064 Uiso 1 1 calc GR . . . .
H25A H 0.901(2) 0.7500 0.765(4) 0.079(11) Uiso 1 2 d S T P . .
H25B H 0.8869(13) 0.7137(12) 0.646(2) 0.071(7) 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 P1 2.1970(3) . ?
Fe1 P1 2.1971(3) 7_575 ?
Fe1 P2 2.2344(5) . ?
Fe1 P3 2.2629(6) . ?
Fe1 Si1 2.3319(5) . ?
P1 C1 1.8524(14) . ?
P1 C7 1.8652(14) . ?
P1 C13 1.8377(15) . ?
P2 C23 1.835(3) . ?
P2 C24 1.8370(17) 7_575 ?
P2 C24 1.8370(17) . ?
P3 C25 1.822(3) . ?
P3 C26 1.8415(17) 7_575 ?
P3 C26 1.8414(17) . ?
Si1 C14 1.9023(13) . ?
Si1 C14 1.9022(13) 7_575 ?
Si1 C19 1.9143(19) . ?
C1 C2 1.398(2) . ?
C1 C6 1.389(2) . ?
C2 C3 1.387(2) . ?
C3 C4 1.382(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.395(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.386(2) . ?
C8 C9 1.391(2) . ?
C9 C10 1.376(3) . ?
C10 C11 1.373(3) . ?
C11 C12 1.398(2) . ?
C13 C14 1.3905(19) . ?
C13 C18 1.3995(19) . ?
C14 C15 1.4026(19) . ?
C15 C16 1.388(2) . ?
C16 C17 1.389(3) . ?
C17 C18 1.382(2) . ?
C19 C20 1.3964(18) 7_575 ?
C19 C20 1.3964(18) . ?
C20 C21 1.393(2) . ?
C21 C22 1.379(2) . ?
C22 C21 1.379(2) 7_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P1 142.57(2) . 7_575 ?
P1 Fe1 P2 107.243(11) 7_575 . ?
P1 Fe1 P2 107.242(11) . . ?
P1 Fe1 P3 94.853(12) . . ?
P1 Fe1 P3 94.852(12) 7_575 . ?
P1 Fe1 Si1 82.937(12) . . ?
P1 Fe1 Si1 82.938(12) 7_575 . ?
P2 Fe1 P3 97.24(2) . . ?
P2 Fe1 Si1 90.01(2) . . ?
P3 Fe1 Si1 172.75(2) . . ?
C1 P1 Fe1 118.03(5) . . ?
C1 P1 C7 100.44(6) . . ?
C7 P1 Fe1 123.94(5) . . ?
C13 P1 Fe1 112.11(5) . . ?
C13 P1 C1 98.43(6) . . ?
C13 P1 C7 99.64(6) . . ?
C23 P2 Fe1 122.75(11) . . ?
C23 P2 C24 97.12(10) . 7_575 ?
C23 P2 C24 97.12(10) . . ?
C24 P2 Fe1 117.69(6) . . ?
C24 P2 Fe1 117.69(6) 7_575 . ?
C24 P2 C24 99.79(12) . 7_575 ?
C25 P3 Fe1 117.92(10) . . ?
C25 P3 C26 96.96(9) . 7_575 ?
C25 P3 C26 96.96(9) . . ?
C26 P3 Fe1 121.56(6) 7_575 . ?
C26 P3 Fe1 121.56(6) . . ?
C26 P3 C26 96.24(12) . 7_575 ?
C14 Si1 Fe1 107.70(4) 7_575 . ?
C14 Si1 Fe1 107.70(4) . . ?
C14 Si1 C14 102.88(8) 7_575 . ?
C14 Si1 C19 102.76(5) 7_575 . ?
C14 Si1 C19 102.76(5) . . ?
C19 Si1 Fe1 130.06(6) . . ?
C2 C1 P1 117.22(11) . . ?
C6 C1 P1 124.93(11) . . ?
C6 C1 C2 117.86(13) . . ?
C3 C2 C1 120.99(15) . . ?
C4 C3 C2 120.31(16) . . ?
C5 C4 C3 119.58(15) . . ?
C4 C5 C6 120.22(16) . . ?
C1 C6 C5 121.04(15) . . ?
C8 C7 P1 119.31(11) . . ?
C12 C7 P1 123.27(12) . . ?
C12 C7 C8 117.33(14) . . ?
C9 C8 C7 121.61(16) . . ?
C10 C9 C8 120.04(17) . . ?
C11 C10 C9 119.41(16) . . ?
C10 C11 C12 120.58(18) . . ?
C7 C12 C11 121.02(17) . . ?
C14 C13 P1 114.99(10) . . ?
C14 C13 C18 120.90(14) . . ?
C18 C13 P1 124.03(11) . . ?
C13 C14 Si1 115.29(10) . . ?
C13 C14 C15 118.05(13) . . ?
C15 C14 Si1 126.46(11) . . ?
C16 C15 C14 121.10(15) . . ?
C15 C16 C17 119.87(15) . . ?
C18 C17 C16 119.88(14) . . ?
C17 C18 C13 120.01(15) . . ?
C20 C19 Si1 121.94(9) . . ?
C20 C19 Si1 121.94(9) 7_575 . ?
C20 C19 C20 116.11(18) 7_575 . ?
C21 C20 C19 122.11(15) . . ?
C22 C21 C20 120.22(16) . . ?
C21 C22 C21 119.2(2) 7_575 . ?

_olex2_submission_special_instructions 'No special instructions were received'
