# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sun44b
_database_code_depnum_ccdc_archive 'CCDC 1561102'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2017-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H49 Fe N2 P3 Si'
_chemical_formula_sum            'C28 H49 Fe N2 P3 Si'
_chemical_formula_weight         590.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   13.4753(4)
_cell_length_b                   17.1665(4)
_cell_length_c                   13.9116(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.988(2)
_cell_angle_gamma                90
_cell_volume                     3093.60(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21386
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      63.31
_cell_measurement_theta_min      4.04
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.884
_exptl_absorpt_correction_T_max  0.4917
_exptl_absorpt_correction_T_min  0.2970
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -1 1 0.1197
2 -4 0 0.1003
2 4 -2 0.0853
0 4 2 0.1129
-4 1 -1 0.1256
-2 4 0 0.0967
-3 -4 4 0.1049
0 -4 -1 0.0841
0 -4 -2 0.0915

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15684
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        62.913
_diffrn_reflns_theta_max         62.913
_diffrn_reflns_theta_min         4.191
_diffrn_ambient_temperature      153.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Cu Genix 3D'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4416
_reflns_number_total             4868
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.040
_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)+(0.0606P)²+4.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H10), C11(H20), C20(H7), C23(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H23), C5(H14), C6(H11), C7(H21), C16(H8), C17(H17), C18(H4), C19(H12)
2.c Idealised Me refined as rotating group:
 C1(H0AA,H0AB,H0AC), C9(H26A,H26B,H26C), C10(H24A,H24B,H24C), C12(H15A,H15B,
 H15C), C13(H25A,H25B,H25C), C21(H6A,H6B,H6C), C22(H19A,H19B,H19C), C24(H16A,
 H16B,H16C), C25(H22A,H22B,H22C), C26(H27A,H27B,H27C), C27(H29A,H29B,H29C),
 C28(H31A,H31B,H31C)
;
_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 0.03893(4) 0.19213(3) 0.32834(4) 0.03319(17) Uani 1 1 d . . . . .
H1 H -0.052(3) 0.219(2) 0.246(3) 0.052(11) Uiso 1 1 d . . . . .
P1 P -0.04499(6) 0.28100(5) 0.39024(6) 0.0294(2) Uani 1 1 d . . . . .
P2 P 0.06711(6) 0.12744(4) 0.19981(6) 0.02555(19) Uani 1 1 d . . . . .
P3 P 0.16261(7) 0.15180(6) 0.46236(6) 0.0358(2) Uani 1 1 d . . . . .
Si1 Si 0.09066(7) 0.29797(5) 0.25093(7) 0.0331(2) Uani 1 1 d . . . . .
N1 N -0.0378(3) 0.1117(2) 0.3653(3) 0.0592(9) Uani 1 1 d . . . . .
N2 N -0.0844(3) 0.0616(2) 0.3886(3) 0.0739(12) Uani 1 1 d . . . . .
C1 C 0.2214(3) 0.3476(3) 0.2809(4) 0.0607(13) Uani 1 1 d . . . . .
H0AA H 0.2393 0.3673 0.3496 0.091 Uiso 1 1 calc GR . . . .
H0AB H 0.2186 0.3911 0.2346 0.091 Uiso 1 1 calc GR . . . .
H0AC H 0.2738 0.3101 0.2739 0.091 Uiso 1 1 calc GR . . . .
C2 C -0.0030(2) 0.38062(18) 0.2534(2) 0.0296(7) Uani 1 1 d . . . . .
C3 C -0.0734(2) 0.36686(18) 0.3091(2) 0.0285(7) Uani 1 1 d . . . . .
C4 C -0.1521(3) 0.4211(2) 0.3061(3) 0.0380(8) Uani 1 1 d . . . . .
H23 H -0.2004 0.4116 0.3432 0.046 Uiso 1 1 calc R . . . .
C5 C -0.1598(3) 0.4881(2) 0.2497(3) 0.0424(9) Uani 1 1 d . . . . .
H14 H -0.2150 0.5234 0.2460 0.051 Uiso 1 1 calc R . . . .
C6 C -0.0883(3) 0.5041(2) 0.1990(3) 0.0456(9) Uani 1 1 d . . . . .
H11 H -0.0923 0.5513 0.1624 0.055 Uiso 1 1 calc R . . . .
C7 C -0.0104(3) 0.45116(19) 0.2011(3) 0.0390(8) Uani 1 1 d . . . . .
H21 H 0.0394 0.4629 0.1664 0.047 Uiso 1 1 calc R . . . .
C8 C -0.1744(3) 0.2547(2) 0.4045(3) 0.0431(9) Uani 1 1 d . . . . .
H10 H -0.2057 0.3045 0.4196 0.052 Uiso 1 1 calc R . . . .
C9 C -0.1691(4) 0.2005(3) 0.4938(4) 0.0778(16) Uani 1 1 d . . . . .
H26A H -0.1495 0.1480 0.4781 0.117 Uiso 1 1 calc GR . . . .
H26B H -0.2368 0.1987 0.5071 0.117 Uiso 1 1 calc GR . . . .
H26C H -0.1176 0.2203 0.5530 0.117 Uiso 1 1 calc GR . . . .
C10 C -0.2462(3) 0.2246(2) 0.3055(3) 0.0481(9) Uani 1 1 d . . . . .
H24A H -0.2481 0.2624 0.2522 0.072 Uiso 1 1 calc GR . . . .
H24B H -0.3160 0.2176 0.3128 0.072 Uiso 1 1 calc GR . . . .
H24C H -0.2203 0.1746 0.2884 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.0149(3) 0.3309(2) 0.5127(3) 0.0410(8) Uani 1 1 d . . . . .
H20 H 0.0414 0.2894 0.5638 0.049 Uiso 1 1 calc R . . . .
C12 C 0.1073(3) 0.3793(3) 0.5053(3) 0.0513(10) Uani 1 1 d . . . . .
H15A H 0.1505 0.3483 0.4734 0.077 Uiso 1 1 calc GR . . . .
H15B H 0.1478 0.3947 0.5724 0.077 Uiso 1 1 calc GR . . . .
H15C H 0.0830 0.4260 0.4651 0.077 Uiso 1 1 calc GR . . . .
C13 C -0.0563(3) 0.3841(3) 0.5533(3) 0.0624(13) Uani 1 1 d . . . . .
H25A H -0.0876 0.4233 0.5029 0.094 Uiso 1 1 calc GR . . . .
H25B H -0.0159 0.4101 0.6143 0.094 Uiso 1 1 calc GR . . . .
H25C H -0.1107 0.3527 0.5687 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.0643(2) 0.27077(18) 0.1129(2) 0.0303(7) Uani 1 1 d . . . . .
C15 C 0.0460(2) 0.19168(17) 0.0902(2) 0.0273(7) Uani 1 1 d . . . . .
C16 C 0.0172(3) 0.16657(19) -0.0099(2) 0.0327(7) Uani 1 1 d . . . . .
H8 H 0.0054 0.1128 -0.0247 0.039 Uiso 1 1 calc R . . . .
C17 C 0.0059(3) 0.2198(2) -0.0869(3) 0.0387(8) Uani 1 1 d . . . . .
H17 H -0.0157 0.2027 -0.1544 0.046 Uiso 1 1 calc R . . . .
C18 C 0.0260(3) 0.2977(2) -0.0654(3) 0.0429(9) Uani 1 1 d . . . . .
H4 H 0.0196 0.3341 -0.1182 0.051 Uiso 1 1 calc R . . . .
C19 C 0.0558(3) 0.3229(2) 0.0336(3) 0.0407(8) Uani 1 1 d . . . . .
H12 H 0.0706 0.3764 0.0476 0.049 Uiso 1 1 calc R . . . .
C20 C -0.0199(2) 0.04378(17) 0.1502(2) 0.0281(7) Uani 1 1 d . . . . .
H7 H -0.0060 0.0276 0.0861 0.034 Uiso 1 1 calc R . . . .
C21 C 0.0026(3) -0.0269(2) 0.2198(3) 0.0410(8) Uani 1 1 d . . . . .
H6A H 0.0712 -0.0475 0.2227 0.061 Uiso 1 1 calc GR . . . .
H6B H -0.0495 -0.0673 0.1942 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.0004 -0.0113 0.2869 0.061 Uiso 1 1 calc GR . . . .
C22 C -0.1330(2) 0.0681(2) 0.1249(3) 0.0349(7) Uani 1 1 d . . . . .
H19A H -0.1499 0.0843 0.1861 0.052 Uiso 1 1 calc GR . . . .
H19B H -0.1768 0.0241 0.0948 0.052 Uiso 1 1 calc GR . . . .
H19C H -0.1450 0.1117 0.0776 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.1948(2) 0.08314(18) 0.2022(2) 0.0307(7) Uani 1 1 d . . . . .
H2 H 0.2085 0.0415 0.2545 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2814(3) 0.1431(2) 0.2355(3) 0.0393(8) Uani 1 1 d . . . . .
H16A H 0.2732 0.1835 0.1842 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.3482 0.1173 0.2450 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.2782 0.1669 0.2986 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.2023(3) 0.0445(2) 0.1050(3) 0.0358(8) Uani 1 1 d . . . . .
H22A H 0.1499 0.0035 0.0858 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.2710 0.0216 0.1153 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.1906 0.0836 0.0518 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.2245(4) 0.0577(2) 0.4537(3) 0.0572(11) Uani 1 1 d . . . . .
H27A H 0.1716 0.0191 0.4230 0.086 Uiso 1 1 calc GR . . . .
H27B H 0.2623 0.0402 0.5208 0.086 Uiso 1 1 calc GR . . . .
H27C H 0.2725 0.0635 0.4126 0.086 Uiso 1 1 calc GR . . . .
C27 C 0.2766(3) 0.2091(3) 0.5229(3) 0.0625(12) Uani 1 1 d . . . . .
H29A H 0.3137 0.2227 0.4737 0.094 Uiso 1 1 calc GR . . . .
H29B H 0.3219 0.1786 0.5770 0.094 Uiso 1 1 calc GR . . . .
H29C H 0.2554 0.2569 0.5504 0.094 Uiso 1 1 calc GR . . . .
C28 C 0.1173(4) 0.1314(3) 0.5729(3) 0.0716(15) Uani 1 1 d . . . . .
H31A H 0.0836 0.1779 0.5902 0.107 Uiso 1 1 calc GR . . . .
H31B H 0.1762 0.1173 0.6293 0.107 Uiso 1 1 calc GR . . . .
H31C H 0.0679 0.0882 0.5583 0.107 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 P1 2.2102(9) . ?
Fe1 P2 2.2245(9) . ?
Fe1 P3 2.2408(10) . ?
Fe1 Si1 2.3152(11) . ?
Fe1 N1 1.880(4) . ?
P1 C3 1.831(3) . ?
P1 C8 1.864(4) . ?
P1 C11 1.880(3) . ?
P2 C15 1.839(3) . ?
P2 C20 1.862(3) . ?
P2 C23 1.872(3) . ?
P3 C26 1.837(4) . ?
P3 C27 1.823(4) . ?
P3 C28 1.838(4) . ?
Si1 C1 1.897(4) . ?
Si1 C2 1.906(3) . ?
Si1 C14 1.911(3) . ?
N1 N2 1.161(5) . ?
C2 C3 1.400(4) . ?
C2 C7 1.402(5) . ?
C3 C4 1.402(5) . ?
C4 C5 1.381(5) . ?
C5 C6 1.369(6) . ?
C6 C7 1.383(5) . ?
C8 C9 1.537(6) . ?
C8 C10 1.539(5) . ?
C11 C12 1.524(5) . ?
C11 C13 1.540(5) . ?
C14 C15 1.400(4) . ?
C14 C19 1.401(5) . ?
C15 C16 1.406(5) . ?
C16 C17 1.384(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.393(5) . ?
C20 C21 1.530(5) . ?
C20 C22 1.525(4) . ?
C23 C24 1.529(5) . ?
C23 C25 1.535(4) . ?

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 P2 151.25(4) . . ?
P1 Fe1 P3 103.43(4) . . ?
P1 Fe1 Si1 83.77(3) . . ?
P2 Fe1 P3 105.19(4) . . ?
P2 Fe1 Si1 82.99(3) . . ?
P3 Fe1 Si1 112.29(4) . . ?
N1 Fe1 P1 91.24(11) . . ?
N1 Fe1 P2 94.69(11) . . ?
N1 Fe1 P3 83.34(12) . . ?
N1 Fe1 Si1 164.29(12) . . ?
C3 P1 Fe1 110.97(10) . . ?
C3 P1 C8 102.57(16) . . ?
C3 P1 C11 98.98(16) . . ?
C8 P1 Fe1 117.95(13) . . ?
C8 P1 C11 101.21(16) . . ?
C11 P1 Fe1 122.02(12) . . ?
C15 P2 Fe1 110.20(10) . . ?
C15 P2 C20 102.54(14) . . ?
C15 P2 C23 100.97(14) . . ?
C20 P2 Fe1 116.96(10) . . ?
C20 P2 C23 100.09(14) . . ?
C23 P2 Fe1 123.20(10) . . ?
C26 P3 Fe1 117.65(14) . . ?
C26 P3 C28 98.5(2) . . ?
C27 P3 Fe1 123.80(16) . . ?
C27 P3 C26 99.5(2) . . ?
C27 P3 C28 98.5(2) . . ?
C28 P3 Fe1 114.38(15) . . ?
C1 Si1 Fe1 129.11(17) . . ?
C1 Si1 C2 103.96(16) . . ?
C1 Si1 C14 103.59(18) . . ?
C2 Si1 Fe1 106.87(10) . . ?
C2 Si1 C14 105.00(14) . . ?
C14 Si1 Fe1 106.19(10) . . ?
N2 N1 Fe1 179.4(4) . . ?
C3 C2 Si1 115.9(2) . . ?
C3 C2 C7 118.1(3) . . ?
C7 C2 Si1 125.9(3) . . ?
C2 C3 P1 114.8(2) . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 P1 125.5(3) . . ?
C5 C4 C3 120.5(3) . . ?
C6 C5 C4 120.4(3) . . ?
C5 C6 C7 119.7(3) . . ?
C6 C7 C2 121.6(3) . . ?
C9 C8 P1 113.3(3) . . ?
C9 C8 C10 113.4(3) . . ?
C10 C8 P1 111.2(3) . . ?
C12 C11 P1 110.0(2) . . ?
C12 C11 C13 107.8(3) . . ?
C13 C11 P1 116.6(3) . . ?
C15 C14 Si1 115.9(2) . . ?
C15 C14 C19 118.0(3) . . ?
C19 C14 Si1 126.0(2) . . ?
C14 C15 P2 114.6(2) . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 P2 125.1(2) . . ?
C17 C16 C15 120.4(3) . . ?
C18 C17 C16 119.9(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 C14 121.4(3) . . ?
C21 C20 P2 112.5(2) . . ?
C22 C20 P2 111.2(2) . . ?
C22 C20 C21 112.0(3) . . ?
C24 C23 P2 110.7(2) . . ?
C24 C23 C25 109.1(3) . . ?
C25 C23 P2 116.3(2) . . ?

_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_190524f
_database_code_depnum_ccdc_archive 'CCDC 1918904'
loop_
_audit_author_name
_audit_author_address
sduxiesq
;Shandong University
China
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-05-27
_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         '2(C33 H51 Fe N2 P3 Si)'
_chemical_formula_sum            'C66 H102 Fe2 N4 P6 Si2'
_chemical_formula_weight         1305.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeSiPC
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9876(3)
_cell_length_b                   10.4113(3)
_cell_length_c                   36.5579(6)
_cell_angle_alpha                96.856(2)
_cell_angle_beta                 91.687(2)
_cell_angle_gamma                116.430(2)
_cell_volume                     3365.15(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14779
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.0050
_cell_measurement_theta_min      4.7240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            32434
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.525
_diffrn_reflns_theta_min         3.669
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -55.00   1.00    0.10    --  -48.45 106.00  85.00   28
  2  ω     16.00  71.00   1.00    0.10    --   48.45-106.00 -13.00   55
  3  ω    -85.00 -13.00   1.00    0.45    --  -86.25 106.00  85.00   72
  4  ω   -136.00 -80.00   1.00    0.45    --  -86.25-106.00 -13.00   56
  5  ω    102.00 160.00   1.00    0.45    --  106.49 106.00  85.00   58
  6  ω     39.00 111.00   1.00    0.45    --  106.49-106.00 -13.00   72
  7  ω    -47.00   1.00   1.00    0.10    --  -48.45 106.00  85.00   48
  8  ω    -60.00  23.00   1.00    0.10    --  -48.45  38.00 120.00   83
  9  ω   -120.00 -74.00   1.00    0.10    --  -48.45-125.00 120.00   46
 10  ω    -60.00  27.00   1.00    0.10    --  -48.45  19.00  30.00   87
 11  ω   -156.00 -71.00   1.00    0.45    --  -86.25 -57.00   0.00   85
 12  ω   -158.00 -83.00   1.00    0.45    --  -86.25 -99.00  90.00   75
 13  ω     93.00 168.00   1.00    0.45    --  106.49 125.00  30.00   75
 14  ω     93.00 178.00   1.00    0.45    --  106.49  38.00-180.00   85
 15  ω     34.00 117.00   1.00    0.45    --  106.49-125.00 -30.00   83
 16  ω     34.00 120.00   1.00    0.45    --  106.49 -38.00 -30.00   86
 17  ω     37.00 115.00   1.00    0.45    --  106.49-125.00-150.00   78
 18  ω     35.00 117.00   1.00    0.45    --  106.49-125.00 150.00   82
 19  ω     35.00  88.00   1.00    0.45    --  106.49 -99.00-150.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1103119000
_diffrn_orient_matrix_UB_12      0.0240163000
_diffrn_orient_matrix_UB_13      0.0334397000
_diffrn_orient_matrix_UB_21      -0.1321602000
_diffrn_orient_matrix_UB_22      -0.0587899000
_diffrn_orient_matrix_UB_23      0.0241292000
_diffrn_orient_matrix_UB_31      -0.0171310000
_diffrn_orient_matrix_UB_32      -0.1545431000
_diffrn_orient_matrix_UB_33      -0.0108039000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11313
_reflns_number_total             13063
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_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         0.435
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         13063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+4.8982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C63(H63), C65(H65), C25(H25), C28(H28), C56(H56), C19(H19), C58(H58), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C8(H8), C44(H44), C17(H17), C6(H6), C37(H37), C40(H40), C38(H38),
 C2(H2), C48(H48), C14(H14), C47(H47), C16(H16), C11(H11), C51(H51), C53(H53),
 C46(H46), C54(H54), C52(H52), C5(H5), C9(H9), C45(H45), C10(H10), C39(H39),
 C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C32(H32A,H32B,H32C), C60(H60A,H60B,H60C), C64(H64A,
 H64B,H64C), C21(H21A,H21B,H21C), C73(H73A,H73B,H73C), C26(H26A,H26B,H26C),
 C33(H33A,H33B,H33C), C66(H66A,H66B,H66C), C27(H27A,H27B,H27C), C75(H75A,H75B,
 H75C), C76(H76A,H76B,H76C), C61(H61A,H61B,H61C), C59(H59A,H59B,H59C), C57(H57A,
 H57B,H57C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C20(H20A,H20B,H20C)
;
_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
Fe2 Fe 0.55765(4) 0.81296(4) 0.88204(2) 0.01500(9) Uani 1 1 d . . . . .
Fe1 Fe 0.96638(4) 0.26571(4) 0.61451(2) 0.01524(9) Uani 1 1 d . . . . .
P2 P 0.91260(7) 0.22003(6) 0.67171(2) 0.01615(13) Uani 1 1 d . . . . .
P62 P 0.60774(7) 0.85168(6) 0.82418(2) 0.01645(13) Uani 1 1 d . . . . .
P1 P 0.86056(7) 0.26203(7) 0.55927(2) 0.01921(14) Uani 1 1 d . . . . .
P55 P 0.65329(7) 0.80980(7) 0.93760(2) 0.01882(14) Uani 1 1 d . . . . .
Si2 Si 0.58831(8) 0.60702(7) 0.86468(2) 0.01685(14) Uani 1 1 d . . . . .
Si1 Si 0.92713(8) 0.46446(7) 0.63259(2) 0.01635(14) Uani 1 1 d . . . . .
P3 P 1.21596(7) 0.40447(7) 0.61471(2) 0.02053(14) Uani 1 1 d . . . . .
P74 P 0.30489(7) 0.71645(7) 0.88151(2) 0.02222(14) Uani 1 1 d . . . . .
N78 N 0.5565(3) 0.9869(2) 0.89603(6) 0.0225(5) Uani 1 1 d . . . . .
N1 N 0.9825(3) 0.0984(2) 0.60002(6) 0.0233(5) Uani 1 1 d . . . . .
N2 N 0.9969(3) 0.0003(3) 0.59082(8) 0.0362(6) Uani 1 1 d . . . . .
N77 N 0.5478(3) 1.0893(3) 0.90434(7) 0.0340(6) Uani 1 1 d . . . . .
C18 C 0.7859(3) 0.2972(3) 0.68771(7) 0.0190(5) Uani 1 1 d . . . . .
C41 C 0.7305(3) 0.7708(3) 0.80879(7) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.8282(3) 0.4971(3) 0.59248(7) 0.0192(5) Uani 1 1 d . . . . .
C13 C 0.7946(3) 0.4134(3) 0.67043(7) 0.0184(5) Uani 1 1 d . . . . .
C43 C 0.4399(3) 0.4088(3) 0.85111(7) 0.0196(5) Uani 1 1 d . . . . .
C1 C 1.0713(3) 0.6585(3) 0.65225(7) 0.0208(5) Uani 1 1 d . . . . .
C63 C 0.4639(3) 0.7835(3) 0.78300(7) 0.0220(5) Uani 1 1 d . . . . .
H63 H 0.3969 0.8283 0.7876 0.026 Uiso 1 1 calc R . . . .
C36 C 0.7123(3) 0.6486(3) 0.82459(7) 0.0197(5) Uani 1 1 d . . . . .
C65 C 0.7132(3) 1.0448(3) 0.81630(8) 0.0240(6) Uani 1 1 d . . . . .
H65 H 0.7516 1.0422 0.7920 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6099(3) 0.4333(3) 0.70927(8) 0.0277(6) Uani 1 1 d . . . . .
H15 H 0.5516 0.4794 0.7164 0.033 Uiso 1 1 calc R . . . .
C8 C 0.7821(3) 0.6071(3) 0.59400(8) 0.0259(6) Uani 1 1 d . . . . .
H8 H 0.8039 0.6718 0.6157 0.031 Uiso 1 1 calc R . . . .
C44 C 0.3708(3) 0.3248(3) 0.87852(8) 0.0282(6) Uani 1 1 d . . . . .
H44 H 0.3990 0.3659 0.9033 0.034 Uiso 1 1 calc R . . . .
C25 C 0.8010(3) 0.0264(3) 0.67919(8) 0.0238(6) Uani 1 1 d . . . . .
H25 H 0.7677 0.0301 0.7041 0.029 Uiso 1 1 calc R . . . .
C49 C 0.7023(3) 0.5858(3) 0.90389(7) 0.0208(5) Uani 1 1 d . . . . .
C12 C 0.7970(3) 0.4031(3) 0.55917(7) 0.0224(5) Uani 1 1 d . . . . .
C17 C 0.6879(3) 0.2490(3) 0.71521(8) 0.0239(6) Uani 1 1 d . . . . .
H17 H 0.6814 0.1712 0.7264 0.029 Uiso 1 1 calc R . . . .
C6 C 1.1099(3) 0.7039(3) 0.69028(8) 0.0257(6) Uani 1 1 d . . . . .
H6 H 1.0645 0.6382 0.7066 0.031 Uiso 1 1 calc R . . . .
C37 C 0.7917(3) 0.5742(3) 0.81154(8) 0.0254(6) Uani 1 1 d . . . . .
H37 H 0.7784 0.4909 0.8211 0.030 Uiso 1 1 calc R . . . .
C50 C 0.7381(3) 0.6846(3) 0.93655(7) 0.0212(5) Uani 1 1 d . . . . .
C28 C 1.0610(3) 0.2973(3) 0.71188(7) 0.0216(5) Uani 1 1 d . . . . .
H28 H 1.1092 0.4025 0.7121 0.026 Uiso 1 1 calc R . . . .
C40 C 0.8310(3) 0.8186(3) 0.78149(8) 0.0260(6) Uani 1 1 d . . . . .
H40 H 0.8437 0.9004 0.7712 0.031 Uiso 1 1 calc R . . . .
C38 C 0.8900(3) 0.6212(3) 0.78453(8) 0.0301(6) Uani 1 1 d . . . . .
H38 H 0.9421 0.5699 0.7763 0.036 Uiso 1 1 calc R . . . .
C31 C 1.3301(3) 0.5352(3) 0.65522(8) 0.0283(6) Uani 1 1 d . . . . .
H31A H 1.3060 0.6151 0.6583 0.042 Uiso 1 1 calc GR . . . .
H31B H 1.4347 0.5701 0.6516 0.042 Uiso 1 1 calc GR . . . .
H31C H 1.3093 0.4885 0.6769 0.042 Uiso 1 1 calc GR . . . .
C2 C 1.1411(3) 0.7627(3) 0.62909(9) 0.0274(6) Uani 1 1 d . . . . .
H2 H 1.1160 0.7371 0.6037 0.033 Uiso 1 1 calc R . . . .
C48 C 0.3972(3) 0.3401(3) 0.81450(8) 0.0245(6) Uani 1 1 d . . . . .
H48 H 0.4430 0.3913 0.7955 0.029 Uiso 1 1 calc R . . . .
C14 C 0.7066(3) 0.4812(3) 0.68207(8) 0.0247(6) Uani 1 1 d . . . . .
H14 H 0.7131 0.5600 0.6713 0.030 Uiso 1 1 calc R . . . .
C30 C 1.1858(3) 0.2512(3) 0.70661(8) 0.0298(6) Uani 1 1 d . . . . .
H30A H 1.1575 0.1602 0.7154 0.045 Uiso 1 1 calc GR . . . .
H30B H 1.2771 0.3235 0.7203 0.045 Uiso 1 1 calc GR . . . .
H30C H 1.2009 0.2411 0.6808 0.045 Uiso 1 1 calc GR . . . .
C47 C 0.2879(4) 0.1970(3) 0.80570(9) 0.0331(7) Uani 1 1 d . . . . .
H47 H 0.2611 0.1541 0.7811 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6001(3) 0.3176(3) 0.72575(8) 0.0260(6) Uani 1 1 d . . . . .
H16 H 0.5347 0.2852 0.7439 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7168(4) 0.4168(3) 0.52907(9) 0.0336(7) Uani 1 1 d . . . . .
H11 H 0.6937 0.3523 0.5072 0.040 Uiso 1 1 calc R . . . .
C29 C 1.0078(3) 0.2741(3) 0.75051(8) 0.0288(6) Uani 1 1 d . . . . .
H29A H 0.9356 0.3106 0.7546 0.043 Uiso 1 1 calc GR . . . .
H29B H 1.0921 0.3249 0.7688 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.9622 0.1725 0.7523 0.043 Uiso 1 1 calc GR . . . .
C51 C 0.8269(3) 0.6793(3) 0.96615(8) 0.0281(6) Uani 1 1 d . . . . .
H51 H 0.8527 0.7470 0.9875 0.034 Uiso 1 1 calc R . . . .
C56 C 0.8153(3) 0.9808(3) 0.96098(8) 0.0306(6) Uani 1 1 d . . . . .
H56 H 0.8479 0.9575 0.9838 0.037 Uiso 1 1 calc R . . . .
C53 C 0.8376(3) 0.4724(3) 0.93238(8) 0.0294(6) Uani 1 1 d . . . . .
H53 H 0.8690 0.4004 0.9312 0.035 Uiso 1 1 calc R . . . .
C67 C 0.8504(3) 1.1329(3) 0.84430(9) 0.0328(7) Uani 1 1 d . . . . .
H67A H 0.8179 1.1487 0.8681 0.049 Uiso 1 1 calc GR . . . .
H67B H 0.9110 1.2246 0.8364 0.049 Uiso 1 1 calc GR . . . .
H67C H 0.9083 1.0805 0.8459 0.049 Uiso 1 1 calc GR . . . .
C46 C 0.2190(3) 0.1186(3) 0.83336(10) 0.0350(7) Uani 1 1 d . . . . .
H46 H 0.1445 0.0235 0.8275 0.042 Uiso 1 1 calc R . . . .
C54 C 0.7521(3) 0.4784(3) 0.90277(8) 0.0274(6) Uani 1 1 d . . . . .
H54 H 0.7269 0.4100 0.8816 0.033 Uiso 1 1 calc R . . . .
C68 C 0.3670(3) 0.6194(3) 0.77928(8) 0.0299(6) Uani 1 1 d . . . . .
H68A H 0.4241 0.5708 0.7700 0.045 Uiso 1 1 calc GR . . . .
H68B H 0.2798 0.5910 0.7625 0.045 Uiso 1 1 calc GR . . . .
H68C H 0.3365 0.5932 0.8031 0.045 Uiso 1 1 calc GR . . . .
C52 C 0.8761(3) 0.5746(3) 0.96388(8) 0.0300(6) Uani 1 1 d . . . . .
H52 H 0.9356 0.5724 0.9836 0.036 Uiso 1 1 calc R . . . .
C5 C 1.2146(3) 0.8446(3) 0.70433(10) 0.0353(7) Uani 1 1 d . . . . .
H5 H 1.2383 0.8720 0.7298 0.042 Uiso 1 1 calc R . . . .
C32 C 1.2853(3) 0.5283(3) 0.58013(9) 0.0318(7) Uani 1 1 d . . . . .
H32A H 1.2642 0.4729 0.5559 0.048 Uiso 1 1 calc GR . . . .
H32B H 1.3917 0.5872 0.5853 0.048 Uiso 1 1 calc GR . . . .
H32C H 1.2361 0.5895 0.5812 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.7053(3) 0.6209(3) 0.56392(9) 0.0314(7) Uani 1 1 d . . . . .
H9 H 0.6761 0.6945 0.5654 0.038 Uiso 1 1 calc R . . . .
C19 C 0.9717(3) 0.2835(3) 0.51761(8) 0.0279(6) Uani 1 1 d . . . . .
H19 H 1.0447 0.3863 0.5207 0.033 Uiso 1 1 calc R . . . .
C45 C 0.2618(3) 0.1824(3) 0.86988(10) 0.0354(7) Uani 1 1 d . . . . .
H45 H 0.2171 0.1296 0.8887 0.043 Uiso 1 1 calc R . . . .
C60 C 0.4178(4) 0.5967(3) 0.96714(9) 0.0365(7) Uani 1 1 d . . . . .
H60A H 0.3751 0.5760 0.9420 0.055 Uiso 1 1 calc GR . . . .
H60B H 0.3392 0.5738 0.9834 0.055 Uiso 1 1 calc GR . . . .
H60C H 0.4693 0.5394 0.9703 0.055 Uiso 1 1 calc GR . . . .
C64 C 0.5249(4) 0.8198(3) 0.74550(8) 0.0311(6) Uani 1 1 d . . . . .
H64A H 0.5740 0.9231 0.7462 0.047 Uiso 1 1 calc GR . . . .
H64B H 0.4433 0.7769 0.7263 0.047 Uiso 1 1 calc GR . . . .
H64C H 0.5954 0.7819 0.7406 0.047 Uiso 1 1 calc GR . . . .
C58 C 0.5288(3) 0.7578(3) 0.97628(8) 0.0274(6) Uani 1 1 d . . . . .
H58 H 0.4690 0.8111 0.9759 0.033 Uiso 1 1 calc R . . . .
C21 C 1.0644(4) 0.2007(3) 0.51813(9) 0.0334(7) Uani 1 1 d . . . . .
H21A H 1.1226 0.2275 0.5416 0.050 Uiso 1 1 calc GR . . . .
H21B H 1.1304 0.2239 0.4987 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.9986 0.0984 0.5144 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.6718(4) 0.5244(3) 0.53135(9) 0.0351(7) Uani 1 1 d . . . . .
H10 H 0.6190 0.5326 0.5111 0.042 Uiso 1 1 calc R . . . .
C39 C 0.9103(3) 0.7441(3) 0.77002(8) 0.0310(7) Uani 1 1 d . . . . .
H39 H 0.9781 0.7770 0.7523 0.037 Uiso 1 1 calc R . . . .
C73 C 0.1713(3) 0.5225(3) 0.87206(9) 0.0317(7) Uani 1 1 d . . . . .
H73A H 0.1872 0.4808 0.8487 0.047 Uiso 1 1 calc GR . . . .
H73B H 0.0705 0.5115 0.8711 0.047 Uiso 1 1 calc GR . . . .
H73C H 0.1864 0.4740 0.8914 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.6767(3) 0.1019(3) 0.54187(8) 0.0281(6) Uani 1 1 d . . . . .
H22 H 0.6483 0.1166 0.5174 0.034 Uiso 1 1 calc R . . . .
C26 C 0.6590(3) -0.0511(3) 0.65271(9) 0.0364(7) Uani 1 1 d . . . . .
H26A H 0.6066 0.0071 0.6533 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.5956 -0.1430 0.6601 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.6853 -0.0663 0.6281 0.055 Uiso 1 1 calc GR . . . .
C33 C 1.3302(3) 0.3072(3) 0.60692(9) 0.0321(7) Uani 1 1 d . . . . .
H33A H 1.3254 0.2547 0.6271 0.048 Uiso 1 1 calc GR . . . .
H33B H 1.4326 0.3756 0.6053 0.048 Uiso 1 1 calc GR . . . .
H33C H 1.2923 0.2405 0.5843 0.048 Uiso 1 1 calc GR . . . .
C3 C 1.2464(3) 0.9030(3) 0.64300(10) 0.0358(7) Uani 1 1 d . . . . .
H3 H 1.2920 0.9693 0.6269 0.043 Uiso 1 1 calc R . . . .
C66 C 0.6133(4) 1.1209(3) 0.81415(9) 0.0332(7) Uani 1 1 d . . . . .
H66A H 0.5357 1.0700 0.7942 0.050 Uiso 1 1 calc GR . . . .
H66B H 0.6729 1.2188 0.8099 0.050 Uiso 1 1 calc GR . . . .
H66C H 0.5687 1.1216 0.8370 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.8872(4) -0.0636(3) 0.67863(10) 0.0359(7) Uani 1 1 d . . . . .
H27A H 0.9356 -0.0582 0.6562 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.8186 -0.1628 0.6799 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.9615 -0.0264 0.6995 0.054 Uiso 1 1 calc GR . . . .
C75 C 0.2332(4) 0.7689(4) 0.92337(9) 0.0362(7) Uani 1 1 d . . . . .
H75A H 0.2440 0.7187 0.9428 0.054 Uiso 1 1 calc GR . . . .
H75B H 0.1290 0.7439 0.9182 0.054 Uiso 1 1 calc GR . . . .
H75C H 0.2890 0.8717 0.9311 0.054 Uiso 1 1 calc GR . . . .
C4 C 1.2839(3) 0.9445(3) 0.68049(11) 0.0401(8) Uani 1 1 d . . . . .
H4 H 1.3550 1.0385 0.6898 0.048 Uiso 1 1 calc R . . . .
C76 C 0.2195(3) 0.7850(4) 0.84908(9) 0.0339(7) Uani 1 1 d . . . . .
H76A H 0.2769 0.8884 0.8512 0.051 Uiso 1 1 calc GR . . . .
H76B H 0.1186 0.7613 0.8547 0.051 Uiso 1 1 calc GR . . . .
H76C H 0.2181 0.7414 0.8243 0.051 Uiso 1 1 calc GR . . . .
C61 C 0.9491(4) 1.0308(4) 0.93795(9) 0.0460(9) Uani 1 1 d . . . . .
H61A H 0.9774 0.9542 0.9325 0.069 Uiso 1 1 calc GR . . . .
H61B H 1.0319 1.1144 0.9516 0.069 Uiso 1 1 calc GR . . . .
H61C H 0.9223 1.0552 0.9153 0.069 Uiso 1 1 calc GR . . . .
C59 C 0.6008(4) 0.7898(4) 1.01609(8) 0.0409(8) Uani 1 1 d . . . . .
H59A H 0.6564 0.7354 1.0182 0.061 Uiso 1 1 calc GR . . . .
H59B H 0.5238 0.7625 1.0328 0.061 Uiso 1 1 calc GR . . . .
H59C H 0.6675 0.8916 1.0222 0.061 Uiso 1 1 calc GR . . . .
C57 C 0.7709(4) 1.1021(3) 0.97277(10) 0.0462(9) Uani 1 1 d . . . . .
H57A H 0.7648 1.1468 0.9517 0.069 Uiso 1 1 calc GR . . . .
H57B H 0.8451 1.1734 0.9913 0.069 Uiso 1 1 calc GR . . . .
H57C H 0.6751 1.0619 0.9826 0.069 Uiso 1 1 calc GR . . . .
C23 C 0.5515(4) 0.0920(4) 0.56601(10) 0.0395(8) Uani 1 1 d . . . . .
H23A H 0.5755 0.0785 0.5904 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.4588 0.0113 0.5554 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.5415 0.1799 0.5673 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.6848(4) -0.0424(3) 0.53657(11) 0.0444(9) Uani 1 1 d . . . . .
H24A H 0.7622 -0.0358 0.5208 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.5901 -0.1183 0.5254 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.7074 -0.0636 0.5602 0.067 Uiso 1 1 calc GR . . . .
C20 C 0.8904(4) 0.2501(5) 0.47883(9) 0.0513(10) Uani 1 1 d . . . . .
H20A H 0.8202 0.1491 0.4738 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.9625 0.2727 0.4608 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.8378 0.3076 0.4777 0.077 Uiso 1 1 calc GR . . . .
H H 0.721(4) 0.871(4) 0.8797(10) 0.044(10) Uiso 1 1 d . . . . .
HA H 0.803(4) 0.199(4) 0.6163(10) 0.043(10) 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
Fe2 P62 2.2300(7) . ?
Fe2 P55 2.2290(8) . ?
Fe2 Si2 2.3161(8) . ?
Fe2 P74 2.2621(8) . ?
Fe2 N78 1.827(2) . ?
Fe1 P2 2.2282(7) . ?
Fe1 P1 2.2398(8) . ?
Fe1 Si1 2.2986(7) . ?
Fe1 P3 2.2564(8) . ?
Fe1 N1 1.838(2) . ?
P2 C18 1.851(3) . ?
P2 C25 1.879(3) . ?
P2 C28 1.879(3) . ?
P62 C41 1.838(3) . ?
P62 C63 1.883(3) . ?
P62 C65 1.872(3) . ?
P1 C12 1.842(3) . ?
P1 C19 1.887(3) . ?
P1 C22 1.873(3) . ?
P55 C50 1.842(3) . ?
P55 C56 1.874(3) . ?
P55 C58 1.878(3) . ?
Si2 C43 1.921(3) . ?
Si2 C36 1.910(3) . ?
Si2 C49 1.898(3) . ?
Si1 C7 1.891(3) . ?
Si1 C13 1.898(3) . ?
Si1 C1 1.917(3) . ?
P3 C31 1.839(3) . ?
P3 C32 1.840(3) . ?
P3 C33 1.841(3) . ?
P74 C73 1.840(3) . ?
P74 C75 1.835(3) . ?
P74 C76 1.824(3) . ?
N78 N77 1.115(3) . ?
N1 N2 1.107(3) . ?
C18 C13 1.400(4) . ?
C18 C17 1.401(4) . ?
C41 C36 1.400(4) . ?
C41 C40 1.408(4) . ?
C7 C8 1.408(4) . ?
C7 C12 1.399(4) . ?
C13 C14 1.399(4) . ?
C43 C44 1.399(4) . ?
C43 C48 1.397(4) . ?
C1 C6 1.398(4) . ?
C1 C2 1.400(4) . ?
C63 C68 1.529(4) . ?
C63 C64 1.537(4) . ?
C36 C37 1.392(4) . ?
C65 C67 1.530(4) . ?
C65 C66 1.530(4) . ?
C15 C14 1.384(4) . ?
C15 C16 1.377(4) . ?
C8 C9 1.380(4) . ?
C44 C45 1.383(4) . ?
C25 C26 1.521(4) . ?
C25 C27 1.528(4) . ?
C49 C50 1.402(4) . ?
C49 C54 1.409(4) . ?
C12 C11 1.400(4) . ?
C17 C16 1.392(4) . ?
C6 C5 1.389(4) . ?
C37 C38 1.387(4) . ?
C50 C51 1.400(4) . ?
C28 C30 1.531(4) . ?
C28 C29 1.532(4) . ?
C40 C39 1.376(4) . ?
C38 C39 1.378(4) . ?
C2 C3 1.386(4) . ?
C48 C47 1.389(4) . ?
C47 C46 1.379(5) . ?
C11 C10 1.375(4) . ?
C51 C52 1.377(4) . ?
C56 C61 1.522(5) . ?
C56 C57 1.535(5) . ?
C53 C54 1.384(4) . ?
C53 C52 1.387(4) . ?
C46 C45 1.382(5) . ?
C5 C4 1.390(5) . ?
C9 C10 1.390(5) . ?
C19 C21 1.521(4) . ?
C19 C20 1.534(4) . ?
C60 C58 1.531(4) . ?
C58 C59 1.535(4) . ?
C22 C23 1.524(4) . ?
C22 C24 1.529(4) . ?
C3 C4 1.375(5) . ?

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
P62 Fe2 Si2 83.65(3) . . ?
P62 Fe2 P74 105.64(3) . . ?
P55 Fe2 P62 145.01(3) . . ?
P55 Fe2 Si2 84.36(3) . . ?
P55 Fe2 P74 108.89(3) . . ?
P74 Fe2 Si2 101.08(3) . . ?
N78 Fe2 P62 94.71(7) . . ?
N78 Fe2 P55 93.55(7) . . ?
N78 Fe2 Si2 173.55(8) . . ?
N78 Fe2 P74 85.37(8) . . ?
P2 Fe1 P1 142.18(3) . . ?
P2 Fe1 Si1 83.54(3) . . ?
P2 Fe1 P3 109.17(3) . . ?
P1 Fe1 Si1 84.81(3) . . ?
P1 Fe1 P3 107.10(3) . . ?
P3 Fe1 Si1 92.11(3) . . ?
N1 Fe1 P2 95.07(7) . . ?
N1 Fe1 P1 93.90(8) . . ?
N1 Fe1 Si1 175.71(8) . . ?
N1 Fe1 P3 92.18(8) . . ?
C18 P2 Fe1 109.32(9) . . ?
C18 P2 C25 100.65(12) . . ?
C18 P2 C28 100.21(12) . . ?
C25 P2 Fe1 118.58(9) . . ?
C28 P2 Fe1 121.91(9) . . ?
C28 P2 C25 102.77(12) . . ?
C41 P62 Fe2 108.95(9) . . ?
C41 P62 C63 100.60(12) . . ?
C41 P62 C65 103.59(12) . . ?
C63 P62 Fe2 125.22(9) . . ?
C65 P62 Fe2 117.10(9) . . ?
C65 P62 C63 98.42(12) . . ?
C12 P1 Fe1 113.10(9) . . ?
C12 P1 C19 103.21(13) . . ?
C12 P1 C22 97.54(13) . . ?
C19 P1 Fe1 119.52(10) . . ?
C22 P1 Fe1 117.53(10) . . ?
C22 P1 C19 102.82(13) . . ?
C50 P55 Fe2 113.05(9) . . ?
C50 P55 C56 99.91(14) . . ?
C50 P55 C58 102.34(13) . . ?
C56 P55 Fe2 117.69(10) . . ?
C56 P55 C58 101.03(13) . . ?
C58 P55 Fe2 119.88(10) . . ?
C43 Si2 Fe2 129.76(8) . . ?
C36 Si2 Fe2 105.71(8) . . ?
C36 Si2 C43 105.15(11) . . ?
C49 Si2 Fe2 108.39(8) . . ?
C49 Si2 C43 99.85(11) . . ?
C49 Si2 C36 106.01(12) . . ?
C7 Si1 Fe1 109.17(8) . . ?
C7 Si1 C13 107.88(12) . . ?
C7 Si1 C1 101.33(12) . . ?
C13 Si1 Fe1 105.97(8) . . ?
C13 Si1 C1 102.28(11) . . ?
C1 Si1 Fe1 128.81(8) . . ?
C31 P3 Fe1 122.18(10) . . ?
C31 P3 C32 96.99(14) . . ?
C31 P3 C33 98.34(14) . . ?
C32 P3 Fe1 119.00(11) . . ?
C32 P3 C33 99.51(15) . . ?
C33 P3 Fe1 116.29(11) . . ?
C73 P74 Fe2 126.34(10) . . ?
C75 P74 Fe2 116.02(11) . . ?
C75 P74 C73 99.40(15) . . ?
C76 P74 Fe2 113.57(11) . . ?
C76 P74 C73 99.39(16) . . ?
C76 P74 C75 97.18(16) . . ?
N77 N78 Fe2 176.4(2) . . ?
N2 N1 Fe1 177.6(3) . . ?
C13 C18 P2 114.93(19) . . ?
C13 C18 C17 120.2(2) . . ?
C17 C18 P2 124.9(2) . . ?
C36 C41 P62 115.26(19) . . ?
C36 C41 C40 120.2(2) . . ?
C40 C41 P62 124.4(2) . . ?
C8 C7 Si1 124.7(2) . . ?
C12 C7 Si1 117.18(19) . . ?
C12 C7 C8 118.1(3) . . ?
C18 C13 Si1 116.08(19) . . ?
C14 C13 Si1 125.6(2) . . ?
C14 C13 C18 118.3(2) . . ?
C44 C43 Si2 120.1(2) . . ?
C48 C43 Si2 123.3(2) . . ?
C48 C43 C44 116.6(2) . . ?
C6 C1 Si1 121.9(2) . . ?
C6 C1 C2 116.7(3) . . ?
C2 C1 Si1 121.4(2) . . ?
C68 C63 P62 111.22(19) . . ?
C68 C63 C64 108.2(2) . . ?
C64 C63 P62 116.2(2) . . ?
C41 C36 Si2 115.87(19) . . ?
C37 C36 Si2 125.9(2) . . ?
C37 C36 C41 118.1(2) . . ?
C67 C65 P62 112.6(2) . . ?
C67 C65 C66 111.3(2) . . ?
C66 C65 P62 113.2(2) . . ?
C16 C15 C14 120.0(3) . . ?
C9 C8 C7 121.4(3) . . ?
C45 C44 C43 121.9(3) . . ?
C26 C25 P2 111.4(2) . . ?
C26 C25 C27 110.5(3) . . ?
C27 C25 P2 115.8(2) . . ?
C50 C49 Si2 117.0(2) . . ?
C50 C49 C54 117.8(2) . . ?
C54 C49 Si2 125.2(2) . . ?
C7 C12 P1 115.7(2) . . ?
C7 C12 C11 119.8(3) . . ?
C11 C12 P1 124.4(2) . . ?
C16 C17 C18 120.1(3) . . ?
C5 C6 C1 121.6(3) . . ?
C38 C37 C36 121.6(3) . . ?
C49 C50 P55 115.2(2) . . ?
C51 C50 P55 124.4(2) . . ?
C51 C50 C49 120.3(3) . . ?
C30 C28 P2 112.61(19) . . ?
C30 C28 C29 109.4(2) . . ?
C29 C28 P2 117.0(2) . . ?
C39 C40 C41 119.9(3) . . ?
C39 C38 C37 119.7(3) . . ?
C3 C2 C1 121.8(3) . . ?
C47 C48 C43 121.7(3) . . ?
C15 C14 C13 121.4(3) . . ?
C46 C47 C48 120.2(3) . . ?
C15 C16 C17 120.1(3) . . ?
C10 C11 C12 120.9(3) . . ?
C52 C51 C50 120.4(3) . . ?
C61 C56 P55 112.0(2) . . ?
C61 C56 C57 112.0(3) . . ?
C57 C56 P55 112.7(2) . . ?
C54 C53 C52 119.5(3) . . ?
C47 C46 C45 119.5(3) . . ?
C53 C54 C49 121.5(3) . . ?
C51 C52 C53 120.5(3) . . ?
C6 C5 C4 120.2(3) . . ?
C8 C9 C10 119.7(3) . . ?
C21 C19 P1 110.9(2) . . ?
C21 C19 C20 108.8(3) . . ?
C20 C19 P1 119.3(2) . . ?
C46 C45 C44 120.1(3) . . ?
C60 C58 P55 108.54(19) . . ?
C60 C58 C59 109.4(3) . . ?
C59 C58 P55 119.1(2) . . ?
C11 C10 C9 120.0(3) . . ?
C40 C39 C38 120.5(3) . . ?
C23 C22 P1 112.4(2) . . ?
C23 C22 C24 110.2(3) . . ?
C24 C22 P1 113.7(2) . . ?
C4 C3 C2 120.3(3) . . ?
C3 C4 C5 119.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_191212l
_database_code_depnum_ccdc_archive 'CCDC 1972114'
loop_
_audit_author_name
_audit_author_address
sduxiesq
;Shandong University
China
;
_audit_update_record             
;
2019-12-18 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_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         'C30 H49 Fe P3 Si'
_chemical_formula_sum            'C30 H49 Fe P3 Si'
_chemical_formula_weight         586.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeSiPC
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'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1606(2)
_cell_length_b                   16.6565(3)
_cell_length_c                   21.0567(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.548(2)
_cell_angle_gamma                90
_cell_volume                     3147.87(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7902
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.0470
_cell_measurement_theta_min      3.4120
_shelx_estimated_absorpt_T_max   0.597
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    5.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19552
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.228
_diffrn_reflns_theta_min         3.410
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  -9.00   1.00    0.50    --  -48.45  82.00  18.00   63
  2  ω   -120.00 -23.00   1.00    0.50    --  -48.45 -82.00-102.00   97
  3  ω   -120.00 -72.00   1.00    0.50    --  -48.45-125.00  60.00   48
  4  ω     26.00  72.00   1.00    0.50    --   48.45  82.00  18.00   46
  5  ω      5.00  31.00   1.00    0.50    --   48.45 -82.00-102.00   26
  6  ω     46.00  71.00   1.00    0.50    --   48.45 -82.00-102.00   25
  7  ω    -95.00 -70.00   1.00    2.40    --  -86.25  82.00  18.00   25
  8  ω   -158.00-133.00   1.00    2.40    --  -86.25 -82.00-102.00   25
  9  ω   -114.00 -61.00   1.00    2.40    --  -86.25 -82.00-102.00   53
 10  ω     83.00 134.00   1.00    2.40    --  106.49  82.00  18.00   51
 11  ω     70.00 125.00   1.00    2.40    --  106.49 -82.00-102.00   55
 12  ω    153.00 178.00   1.00    2.40    --  106.49  82.00  18.00   25
 13  ω     34.00 118.00   1.00    2.40    --  106.49 -57.00 -90.00   84
 14  ω     94.00 177.00   1.00    2.40    --  106.49  19.00 -60.00   83
 15  ω     34.00 121.00   1.00    2.40    --  106.49 -57.00  60.00   87
 16  ω     92.00 177.00   1.00    2.40    --  106.49 125.00-150.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0613716000
_diffrn_orient_matrix_UB_12      0.0598923000
_diffrn_orient_matrix_UB_13      0.0439098000
_diffrn_orient_matrix_UB_21      -0.1371158000
_diffrn_orient_matrix_UB_22      -0.0541756000
_diffrn_orient_matrix_UB_23      -0.0017704000
_diffrn_orient_matrix_UB_31      0.0830745000
_diffrn_orient_matrix_UB_32      -0.0450734000
_diffrn_orient_matrix_UB_33      0.0603641000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5339
_reflns_number_total             6230
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.067
_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)+3.4277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C15(H15), C14(H14), C17(H17), C2(H2), C16(H16), C12(H12),
 C8(H8), C4(H4), C3(H3), C10(H10), C9(H9), C11(H11)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C27(H27A,
 H27B,H27C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_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 0.32989(4) 0.18461(2) 0.60676(2) 0.01615(9) Uani 1 1 d . . . . .
P1 P 0.21634(7) 0.24268(4) 0.51672(3) 0.01758(13) Uani 1 1 d . . . . .
P2 P 0.32363(7) 0.08123(4) 0.66932(3) 0.02317(14) Uani 1 1 d . . . . .
P3 P 0.55965(7) 0.17262(4) 0.59078(3) 0.02256(14) Uani 1 1 d . . . . .
Si1 Si 0.26448(7) 0.29824(4) 0.65487(3) 0.01798(14) Uani 1 1 d . . . . .
C1 C 0.1903(3) 0.28417(14) 0.73259(11) 0.0213(5) Uani 1 1 d . . . . .
C18 C 0.0775(3) 0.31684(15) 0.53184(12) 0.0211(5) Uani 1 1 d . . . . .
C20 C 0.3188(3) 0.30324(16) 0.46438(12) 0.0249(5) Uani 1 1 d . . . . .
H20 H 0.4061 0.2716 0.4595 0.030 Uiso 1 1 calc R . . . .
C7 C 0.4061(3) 0.38355(15) 0.67587(11) 0.0247(5) Uani 1 1 d . . . . .
C5 C 0.2196(3) 0.28119(17) 0.84970(12) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.2803 0.2877 0.8904 0.033 Uiso 1 1 calc R . . . .
C13 C 0.1010(3) 0.34434(14) 0.59599(12) 0.0210(5) Uani 1 1 d . . . . .
C6 C 0.2775(3) 0.29466(16) 0.79459(12) 0.0245(5) Uani 1 1 d . . . . .
H6 H 0.3761 0.3110 0.7990 0.029 Uiso 1 1 calc R . . . .
C15 C -0.1134(3) 0.43210(16) 0.56542(14) 0.0321(6) Uani 1 1 d . . . . .
H15 H -0.1773 0.4704 0.5769 0.039 Uiso 1 1 calc R . . . .
C14 C 0.0039(3) 0.40225(15) 0.61170(13) 0.0259(5) Uani 1 1 d . . . . .
H14 H 0.0180 0.4213 0.6540 0.031 Uiso 1 1 calc R . . . .
C17 C -0.0402(3) 0.34726(16) 0.48545(12) 0.0257(5) Uani 1 1 d . . . . .
H17 H -0.0554 0.3288 0.4430 0.031 Uiso 1 1 calc R . . . .
C23 C 0.1026(3) 0.17430(16) 0.45602(11) 0.0238(5) Uani 1 1 d . . . . .
H23 H 0.0467 0.2080 0.4214 0.029 Uiso 1 1 calc R . . . .
C2 C 0.0430(3) 0.26077(18) 0.72908(12) 0.0304(6) Uani 1 1 d . . . . .
H2 H -0.0180 0.2532 0.6886 0.036 Uiso 1 1 calc R . . . .
C24 C -0.0107(3) 0.12756(17) 0.48534(14) 0.0312(6) Uani 1 1 d . . . . .
H24A H 0.0405 0.0912 0.5176 0.047 Uiso 1 1 calc GR . . . .
H24B H -0.0749 0.0978 0.4519 0.047 Uiso 1 1 calc GR . . . .
H24C H -0.0692 0.1643 0.5050 0.047 Uiso 1 1 calc GR . . . .
C16 C -0.1346(3) 0.40484(17) 0.50256(14) 0.0308(6) Uani 1 1 d . . . . .
H16 H -0.2124 0.4251 0.4715 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3774(3) 0.38038(17) 0.49937(14) 0.0315(6) Uani 1 1 d . . . . .
H19A H 0.2956 0.4158 0.5010 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.4453 0.4060 0.4765 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.4283 0.3679 0.5427 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.5500(3) 0.36815(18) 0.71030(13) 0.0332(6) Uani 1 1 d . . . . .
H12 H 0.5751 0.3159 0.7238 0.040 Uiso 1 1 calc R . . . .
C29 C 0.4049(4) -0.01455(17) 0.65006(16) 0.0383(7) Uani 1 1 d . . . . .
H29A H 0.3555 -0.0322 0.6078 0.057 Uiso 1 1 calc GR . . . .
H29B H 0.3924 -0.0541 0.6817 0.057 Uiso 1 1 calc GR . . . .
H29C H 0.5091 -0.0073 0.6507 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.3748(4) 0.46281(16) 0.65625(13) 0.0314(6) Uani 1 1 d . . . . .
H8 H 0.2800 0.4757 0.6333 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6653(3) 0.26004(17) 0.57234(14) 0.0321(6) Uani 1 1 d . . . . .
H25A H 0.6211 0.2803 0.5302 0.048 Uiso 1 1 calc GR . . . .
H25B H 0.7665 0.2446 0.5729 0.048 Uiso 1 1 calc GR . . . .
H25C H 0.6635 0.3010 0.6042 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.1993(3) 0.11749(19) 0.42503(14) 0.0367(7) Uani 1 1 d . . . . .
H22A H 0.2695 0.1482 0.4068 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.1372 0.0869 0.3915 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.2521 0.0817 0.4574 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.2345(3) 0.3235(2) 0.39599(13) 0.0359(7) Uani 1 1 d . . . . .
H21A H 0.2045 0.2747 0.3727 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.2983 0.3536 0.3737 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.1480 0.3548 0.3986 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.1364(3) 0.04601(18) 0.67301(15) 0.0369(7) Uani 1 1 d . . . . .
H30A H 0.0858 0.0863 0.6931 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.1433 -0.0026 0.6980 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.0816 0.0358 0.6299 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.0739(3) 0.25836(17) 0.84483(12) 0.0308(6) Uani 1 1 d . . . . .
H4 H 0.0357 0.2496 0.8820 0.037 Uiso 1 1 calc R . . . .
C3 C -0.0155(3) 0.2484(2) 0.78418(13) 0.0377(7) Uani 1 1 d . . . . .
H3 H -0.1148 0.2335 0.7803 0.045 Uiso 1 1 calc R . . . .
C10 C 0.6221(4) 0.5058(2) 0.70420(15) 0.0480(9) Uani 1 1 d . . . . .
H10 H 0.6933 0.5463 0.7132 0.058 Uiso 1 1 calc R . . . .
C27 C 0.6980(3) 0.1359(2) 0.65963(16) 0.0425(8) Uani 1 1 d . . . . .
H27A H 0.7023 0.1715 0.6958 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.7939 0.1337 0.6479 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.6704 0.0831 0.6713 0.064 Uiso 1 1 calc GR . . . .
C9 C 0.4814(4) 0.52296(19) 0.67009(14) 0.0437(8) Uani 1 1 d . . . . .
H9 H 0.4574 0.5752 0.6562 0.052 Uiso 1 1 calc R . . . .
C26 C 0.5924(3) 0.1034(2) 0.52764(17) 0.0413(7) Uani 1 1 d . . . . .
H26A H 0.5557 0.0511 0.5355 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.6973 0.1003 0.5282 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.5413 0.1224 0.4861 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.6575(4) 0.4281(2) 0.72513(15) 0.0458(8) Uani 1 1 d . . . . .
H11 H 0.7519 0.4160 0.7488 0.055 Uiso 1 1 calc R . . . .
C28 C 0.4035(4) 0.09013(19) 0.75609(13) 0.0400(7) Uani 1 1 d . . . . .
H28A H 0.5084 0.1006 0.7620 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.3879 0.0410 0.7776 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.3560 0.1335 0.7741 0.060 Uiso 1 1 calc GR . . . .
H1 H 0.404(4) 0.229(2) 0.6643(17) 0.052(10) Uiso 1 1 d . . . . .
H H 0.287(3) 0.1142(17) 0.5648(13) 0.027(7) Uiso 1 1 d . . . . .
HA H 0.186(4) 0.188(2) 0.6177(16) 0.049(10) 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 2.1959(7) . ?
Fe1 P2 2.1758(7) . ?
Fe1 P3 2.2060(7) . ?
Fe1 Si1 2.2827(7) . ?
P1 C18 1.846(3) . ?
P1 C20 1.878(3) . ?
P1 C23 1.866(3) . ?
P2 C29 1.840(3) . ?
P2 C30 1.829(3) . ?
P2 C28 1.833(3) . ?
P3 C25 1.833(3) . ?
P3 C27 1.830(3) . ?
P3 C26 1.830(3) . ?
Si1 C1 1.908(2) . ?
Si1 C7 1.915(3) . ?
Si1 C13 1.904(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.392(4) . ?
C18 C13 1.402(3) . ?
C18 C17 1.397(3) . ?
C20 C19 1.524(4) . ?
C20 C21 1.529(4) . ?
C7 C12 1.396(4) . ?
C7 C8 1.396(4) . ?
C5 C6 1.387(4) . ?
C5 C4 1.372(4) . ?
C13 C14 1.396(3) . ?
C15 C14 1.390(4) . ?
C15 C16 1.376(4) . ?
C17 C16 1.386(4) . ?
C23 C24 1.524(4) . ?
C23 C22 1.529(4) . ?
C2 C3 1.387(4) . ?
C12 C11 1.392(4) . ?
C8 C9 1.389(4) . ?
C4 C3 1.382(4) . ?
C10 C9 1.374(5) . ?
C10 C11 1.386(5) . ?

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 P3 102.11(3) . . ?
P1 Fe1 Si1 84.08(3) . . ?
P2 Fe1 P1 143.70(3) . . ?
P2 Fe1 P3 99.34(3) . . ?
P2 Fe1 Si1 110.27(3) . . ?
P3 Fe1 Si1 119.08(3) . . ?
C18 P1 Fe1 111.69(8) . . ?
C18 P1 C20 100.63(11) . . ?
C18 P1 C23 102.53(11) . . ?
C20 P1 Fe1 122.49(9) . . ?
C23 P1 Fe1 115.18(8) . . ?
C23 P1 C20 101.65(11) . . ?
C29 P2 Fe1 119.47(10) . . ?
C30 P2 Fe1 114.72(10) . . ?
C30 P2 C29 98.94(15) . . ?
C30 P2 C28 100.04(15) . . ?
C28 P2 Fe1 119.07(11) . . ?
C28 P2 C29 101.03(15) . . ?
C25 P3 Fe1 121.38(10) . . ?
C27 P3 Fe1 116.12(11) . . ?
C27 P3 C25 97.03(14) . . ?
C27 P3 C26 100.17(16) . . ?
C26 P3 Fe1 117.90(10) . . ?
C26 P3 C25 100.18(14) . . ?
C1 Si1 Fe1 116.68(8) . . ?
C1 Si1 C7 103.54(11) . . ?
C7 Si1 Fe1 119.46(9) . . ?
C13 Si1 Fe1 106.71(8) . . ?
C13 Si1 C1 103.85(11) . . ?
C13 Si1 C7 105.02(11) . . ?
C6 C1 Si1 123.43(19) . . ?
C2 C1 Si1 119.78(18) . . ?
C2 C1 C6 116.8(2) . . ?
C13 C18 P1 113.99(18) . . ?
C17 C18 P1 125.75(19) . . ?
C17 C18 C13 120.2(2) . . ?
C19 C20 P1 109.76(17) . . ?
C19 C20 C21 109.4(2) . . ?
C21 C20 P1 117.0(2) . . ?
C12 C7 Si1 120.6(2) . . ?
C12 C7 C8 116.4(2) . . ?
C8 C7 Si1 123.0(2) . . ?
C4 C5 C6 120.7(2) . . ?
C18 C13 Si1 116.42(18) . . ?
C14 C13 Si1 125.42(19) . . ?
C14 C13 C18 118.2(2) . . ?
C5 C6 C1 121.3(2) . . ?
C16 C15 C14 119.8(2) . . ?
C15 C14 C13 121.4(2) . . ?
C16 C17 C18 120.2(2) . . ?
C24 C23 P1 111.50(17) . . ?
C24 C23 C22 110.9(2) . . ?
C22 C23 P1 112.22(18) . . ?
C3 C2 C1 122.0(2) . . ?
C15 C16 C17 120.2(3) . . ?
C11 C12 C7 122.5(3) . . ?
C9 C8 C7 121.7(3) . . ?
C5 C4 C3 119.3(2) . . ?
C4 C3 C2 119.9(3) . . ?
C9 C10 C11 119.7(3) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C11 C12 119.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.760
####################################################################### 
# 
# 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_191212k
_database_code_depnum_ccdc_archive 'CCDC 1972115'
loop_
_audit_author_name
_audit_author_address
sduxiesq
;Shandong University
China
;
_audit_update_record             
;
2019-12-18 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_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         '2(C33 H53 Fe P3 Si)'
_chemical_formula_sum            'C66 H106 Fe2 P6 Si2'
_chemical_formula_weight         1253.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeSiPC
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'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0515(4)
_cell_length_b                   17.3189(6)
_cell_length_c                   19.6938(6)
_cell_angle_alpha                69.372(3)
_cell_angle_beta                 87.284(3)
_cell_angle_gamma                74.966(3)
_cell_volume                     3402.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.1660
_cell_measurement_theta_min      2.9660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.361
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37796
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.605
_diffrn_reflns_theta_min         2.993
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -53.00   1.00    0.18    --  -48.45-154.00 177.00   43
  2  ω   -109.00 -73.00   1.00    0.18    --  -48.45 154.00-143.00   36
  3  ω   -107.00 -78.00   1.00    0.18    --  -48.45-120.00 -24.00   29
  4  ω    -85.00 -22.00   1.00    0.18    --  -48.45 120.00  59.00   63
  5  ω     58.00  83.00   1.00    0.18    --   48.45-154.00 177.00   25
  6  ω     29.00  63.00   1.00    0.18    --   48.45-120.00 -24.00   34
  7  ω     82.00 108.00   1.00    0.18    --   48.45 154.00-143.00   26
  8  ω   -120.00 -26.00   1.00    0.18    --  -48.45 -77.00-120.00   94
  9  ω   -121.00 -36.00   1.00    0.18    --  -48.45 -38.00 -60.00   85
 10  ω   -141.00-116.00   1.00    0.60    --  -86.25-120.00 -24.00   25
 11  ω    -81.00 -55.00   1.00    0.60    --  -86.25 120.00  59.00   26
 12  ω   -151.00 -50.00   1.00    0.60    --  -86.25-154.00 177.00  101
 13  ω   -153.00 -73.00   1.00    0.60    --  -86.25 -38.00-150.00   80
 14  ω    -90.00 -65.00   1.00    0.60    --  -86.25 154.00-143.00   25
 15  ω   -159.00 -74.00   1.00    0.60    --  -86.25 -38.00 -30.00   85
 16  ω     73.00 102.00   1.00    0.60    --  106.49 154.00-143.00   29
 17  ω     93.00 136.00   1.00    0.60    --  106.49-154.00 177.00   43
 18  ω     62.00 112.00   1.00    0.60    --  106.49-120.00 -24.00   50
 19  ω     96.00 163.00   1.00    0.60    --  106.49 120.00  59.00   67
 20  ω     50.00  84.00   1.00    0.60    --  106.49-154.00 177.00   34
 21  ω     36.00 120.00   1.00    0.60    --  106.49 -57.00 -30.00   84
 22  ω     41.00 129.00   1.00    0.60    --  106.49 -77.00 120.00   88
 23  ω     92.00 176.00   1.00    0.60    --  106.49  57.00 -30.00   84
 24  ω     34.00 117.00   1.00    0.60    --  106.49-125.00  90.00   83
 25  ω     93.00 178.00   1.00    0.60    --  106.49  38.00-150.00   85
 26  ω     34.00 121.00   1.00    0.60    --  106.49 -57.00 120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0365271000
_diffrn_orient_matrix_UB_12      0.0164773000
_diffrn_orient_matrix_UB_13      -0.0793685000
_diffrn_orient_matrix_UB_21      0.1212419000
_diffrn_orient_matrix_UB_22      0.0278893000
_diffrn_orient_matrix_UB_23      -0.0246636000
_diffrn_orient_matrix_UB_31      0.0696379000
_diffrn_orient_matrix_UB_32      -0.0929374000
_diffrn_orient_matrix_UB_33      0.0097618000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10874
_reflns_number_total             13221
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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         0.883
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         13221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.052
_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)+(0.0251P)²+6.2023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C1B(H1B), C4B(H4B), C26(H26), C3DA(H3DA), C9AA(H9AA), C29(H29),
 C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C8DA(H8DA), C18(H18), C17(H17), C5DA(H5DA), C4DA(H4DA), C11(H11),
 C14(H14), C1(H1A), C9(H9), C7EA(H7EA), C10(H10), C4CA(H4CA), C4(H4),
 C1DA(H1DA), C0EA(H0EA), C8CA(H8CA), C9CA(H9CA), C16(H16), C15(H15), C1EA(H1EA),
  C6DA(H6DA), C2BA(H2BD), C3EA(H3EA), C3(H3), C2(H2A)
2.c Idealised Me refined as rotating group:
 C2B(H2BA,H2BB,H2BC), C22(H22A,H22B,H22C), C9DA(H9DA,H9DB,H9DC), C25(H25A,H25B,
 H25C), C19(H19A,H19B,H19C), C7CA(H7CA,H7CB,H7CC), C8BA(H8BA,H8BB,H8BC),
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C0BA(H0BA,H0BB,H0BC), C1BA(H1BA,H1BB,
 H1BC), C32(H32A,H32B,H32C), C0A(H0AA,H0AB,H0AC), C1A(H1AA,H1AB,H1AC), C2A(H2AA,
 H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C),
 C6A(H6AA,H6AB,H6AC), C33(H33A,H33B,H33C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C)
;
_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
Fe2 Fe 0.38995(5) 0.29136(3) 0.70135(3) 0.01821(12) Uani 1 1 d . . . . .
Fe1 Fe 0.06466(5) 0.77117(3) 0.81576(3) 0.01974(12) Uani 1 1 d . . . . .
P1 P -0.08337(7) 0.74062(5) 0.76782(4) 0.01921(17) Uani 1 1 d . . . . .
P2 P 0.25250(8) 0.73438(5) 0.86797(4) 0.02172(18) Uani 1 1 d . . . . .
P4A P 0.44762(8) 0.23580(5) 0.61735(4) 0.01983(17) Uani 1 1 d . . . . .
P3EA P 0.36246(8) 0.26897(5) 0.81701(4) 0.02298(18) Uani 1 1 d . . . . .
Si1 Si 0.16993(8) 0.77705(6) 0.71257(4) 0.01848(18) Uani 1 1 d . . . . .
Si2 Si 0.59560(8) 0.27228(5) 0.72831(5) 0.01944(18) Uani 1 1 d . . . . .
P3 P -0.04339(9) 0.86963(6) 0.85871(5) 0.0284(2) Uani 1 1 d . . . . .
P9A P 0.24622(8) 0.40981(6) 0.64422(5) 0.02600(19) Uani 1 1 d . . . . .
C13 C 0.2141(3) 0.8723(2) 0.64033(17) 0.0203(6) Uani 1 1 d . . . . .
C1AA C 0.6876(3) 0.2122(2) 0.67011(17) 0.0204(6) Uani 1 1 d . . . . .
C6 C 0.0778(3) 0.74114(19) 0.65631(17) 0.0184(6) Uani 1 1 d . . . . .
C2CA C 0.6194(3) 0.1931(2) 0.62292(17) 0.0219(7) Uani 1 1 d . . . . .
C9BA C 0.5107(3) 0.2007(2) 0.86875(18) 0.0261(7) Uani 1 1 d . . . . .
C8 C 0.4064(3) 0.6547(2) 0.70468(18) 0.0257(7) Uani 1 1 d . . . . .
H8 H 0.3817 0.6656 0.6570 0.031 Uiso 1 1 calc R . . . .
C8DA C 0.7352(4) 0.1565(2) 0.8654(2) 0.0315(8) Uani 1 1 d . . . . .
H8DA H 0.8084 0.1604 0.8407 0.038 Uiso 1 1 calc R . . . .
C5 C -0.0336(3) 0.7202(2) 0.68393(17) 0.0220(7) Uani 1 1 d . . . . .
C18 C 0.3388(3) 0.8732(2) 0.62367(18) 0.0256(7) Uani 1 1 d . . . . .
H18 H 0.4031 0.8265 0.6494 0.031 Uiso 1 1 calc R . . . .
C20 C -0.2365(3) 0.8232(2) 0.73447(19) 0.0266(7) Uani 1 1 d . . . . .
H20 H -0.2623 0.8470 0.7728 0.032 Uiso 1 1 calc R . . . .
C17 C 0.3689(3) 0.9416(2) 0.57006(19) 0.0285(8) Uani 1 1 d . . . . .
H17 H 0.4525 0.9406 0.5610 0.034 Uiso 1 1 calc R . . . .
C5DA C 0.7464(3) 0.3633(2) 0.7747(2) 0.0285(8) Uani 1 1 d . . . . .
H5DA H 0.7394 0.3275 0.8219 0.034 Uiso 1 1 calc R . . . .
C4DA C 0.6830(3) 0.1462(2) 0.58089(19) 0.0263(7) Uani 1 1 d . . . . .
H4DA H 0.6372 0.1317 0.5509 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4829(3) 0.6228(2) 0.8458(2) 0.0296(8) Uani 1 1 d . . . . .
H11 H 0.5096 0.6126 0.8930 0.036 Uiso 1 1 calc R . . . .
C5BA C 0.6863(3) 0.3557(2) 0.71758(19) 0.0253(7) Uani 1 1 d . . . . .
C14 C 0.1218(3) 0.9442(2) 0.59860(19) 0.0280(7) Uani 1 1 d . . . . .
H14 H 0.0379 0.9463 0.6077 0.034 Uiso 1 1 calc R . . . .
C1 C 0.1120(3) 0.7366(2) 0.58782(18) 0.0250(7) Uani 1 1 d . . . . .
H1A H 0.1837 0.7525 0.5681 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3286(3) 0.6975(2) 0.74520(17) 0.0214(7) Uani 1 1 d . . . . .
C9 C 0.5197(3) 0.5963(2) 0.7338(2) 0.0290(8) Uani 1 1 d . . . . .
H9 H 0.5696 0.5677 0.7061 0.035 Uiso 1 1 calc R . . . .
C1B C 0.4169(3) 0.3041(2) 0.51818(18) 0.0249(7) Uani 1 1 d . . . . .
H1B H 0.3343 0.3441 0.5143 0.030 Uiso 1 1 calc R . . . .
C2B C 0.5104(3) 0.3584(2) 0.49437(19) 0.0313(8) Uani 1 1 d . . . . .
H2BA H 0.5195 0.3819 0.5307 0.047 Uiso 1 1 calc GR . . . .
H2BB H 0.4804 0.4040 0.4492 0.047 Uiso 1 1 calc GR . . . .
H2BC H 0.5901 0.3236 0.4882 0.047 Uiso 1 1 calc GR . . . .
C7EA C 0.8184(3) 0.1883(2) 0.67042(19) 0.0269(7) Uani 1 1 d . . . . .
H7EA H 0.8647 0.2030 0.7000 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5580(3) 0.5808(2) 0.8043(2) 0.0304(8) Uani 1 1 d . . . . .
H10 H 0.6343 0.5421 0.8239 0.037 Uiso 1 1 calc R . . . .
C12 C 0.3674(3) 0.6805(2) 0.81690(18) 0.0225(7) Uani 1 1 d . . . . .
C4CA C 0.7431(4) 0.1035(2) 0.9378(2) 0.0394(10) Uani 1 1 d . . . . .
H4CA H 0.8209 0.0713 0.9607 0.047 Uiso 1 1 calc R . . . .
C4B C 0.3937(4) 0.1405(2) 0.6239(2) 0.0320(8) Uani 1 1 d . . . . .
H4B H 0.4252 0.1243 0.5822 0.038 Uiso 1 1 calc R . . . .
C4 C -0.1023(3) 0.6904(2) 0.64546(19) 0.0255(7) Uani 1 1 d . . . . .
H4 H -0.1740 0.6739 0.6648 0.031 Uiso 1 1 calc R . . . .
C22 C -0.1920(4) 0.6475(3) 0.8908(2) 0.0368(9) Uani 1 1 d . . . . .
H22A H -0.1317 0.6514 0.9222 0.055 Uiso 1 1 calc GR . . . .
H22B H -0.2213 0.5975 0.9150 0.055 Uiso 1 1 calc GR . . . .
H22C H -0.2616 0.6973 0.8792 0.055 Uiso 1 1 calc GR . . . .
C1DA C 0.5193(4) 0.1478(2) 0.9413(2) 0.0366(9) Uani 1 1 d . . . . .
H1DA H 0.4470 0.1454 0.9672 0.044 Uiso 1 1 calc R . . . .
C9DA C 0.1119(4) 0.2616(3) 0.8364(2) 0.0454(10) Uani 1 1 d . . . . .
H9DA H 0.0947 0.3123 0.8486 0.068 Uiso 1 1 calc GR . . . .
H9DB H 0.0542 0.2285 0.8596 0.068 Uiso 1 1 calc GR . . . .
H9DC H 0.1026 0.2773 0.7847 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.3265(3) 0.8162(2) 0.8764(2) 0.0302(8) Uani 1 1 d . . . . .
H26 H 0.2830 0.8359 0.9142 0.036 Uiso 1 1 calc R . . . .
C0EA C 0.8270(3) 0.4765(2) 0.6947(2) 0.0346(9) Uani 1 1 d . . . . .
H0EA H 0.8731 0.5164 0.6873 0.041 Uiso 1 1 calc R . . . .
C25 C 0.3048(4) 0.8942(3) 0.8065(2) 0.0429(10) Uani 1 1 d . . . . .
H25A H 0.3513 0.8787 0.7687 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.3325 0.9386 0.8144 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.2170 0.9142 0.7923 0.064 Uiso 1 1 calc GR . . . .
C8CA C 0.8116(3) 0.1212(2) 0.58312(19) 0.0290(8) Uani 1 1 d . . . . .
H8CA H 0.8523 0.0898 0.5551 0.035 Uiso 1 1 calc R . . . .
C9CA C 0.8811(3) 0.1430(2) 0.6276(2) 0.0300(8) Uani 1 1 d . . . . .
H9CA H 0.9683 0.1275 0.6285 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2758(4) 1.0108(2) 0.53029(19) 0.0301(8) Uani 1 1 d . . . . .
H16 H 0.2961 1.0565 0.4941 0.036 Uiso 1 1 calc R . . . .
C19 C -0.2141(4) 0.8960(2) 0.6685(2) 0.0378(9) Uani 1 1 d . . . . .
H19A H -0.1465 0.9154 0.6799 0.057 Uiso 1 1 calc GR . . . .
H19B H -0.2889 0.9422 0.6555 0.057 Uiso 1 1 calc GR . . . .
H19C H -0.1929 0.8762 0.6286 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.1518(3) 1.0122(2) 0.54423(19) 0.0307(8) Uani 1 1 d . . . . .
H15 H 0.0884 1.0587 0.5172 0.037 Uiso 1 1 calc R . . . .
C7CA C 0.4118(4) 0.2597(3) 0.46335(19) 0.0342(9) Uani 1 1 d . . . . .
H7CA H 0.4924 0.2218 0.4632 0.051 Uiso 1 1 calc GR . . . .
H7CB H 0.3898 0.3020 0.4157 0.051 Uiso 1 1 calc GR . . . .
H7CC H 0.3499 0.2277 0.4770 0.051 Uiso 1 1 calc GR . . . .
C8BA C 0.1600(4) 0.4781(2) 0.6930(2) 0.0346(9) Uani 1 1 d . . . . .
H8BA H 0.1130 0.4468 0.7298 0.052 Uiso 1 1 calc GR . . . .
H8BB H 0.1036 0.5275 0.6595 0.052 Uiso 1 1 calc GR . . . .
H8BC H 0.2182 0.4957 0.7153 0.052 Uiso 1 1 calc GR . . . .
C3DA C 0.2456(4) 0.2089(2) 0.8623(2) 0.0319(8) Uani 1 1 d . . . . .
H3DA H 0.2538 0.1973 0.9145 0.038 Uiso 1 1 calc R . . . .
C21 C -0.3485(3) 0.7951(3) 0.7168(2) 0.0402(10) Uani 1 1 d . . . . .
H21A H -0.3327 0.7796 0.6743 0.060 Uiso 1 1 calc GR . . . .
H21B H -0.4229 0.8413 0.7079 0.060 Uiso 1 1 calc GR . . . .
H21C H -0.3598 0.7468 0.7571 0.060 Uiso 1 1 calc GR . . . .
C1EA C 0.8165(4) 0.4224(2) 0.7636(2) 0.0342(8) Uani 1 1 d . . . . .
H1EA H 0.8562 0.4252 0.8029 0.041 Uiso 1 1 calc R . . . .
C27 C 0.4660(4) 0.7856(3) 0.8990(3) 0.0517(12) Uani 1 1 d . . . . .
H27A H 0.4794 0.7389 0.9447 0.078 Uiso 1 1 calc GR . . . .
H27B H 0.4936 0.8316 0.9039 0.078 Uiso 1 1 calc GR . . . .
H27C H 0.5126 0.7670 0.8627 0.078 Uiso 1 1 calc GR . . . .
C6DA C 0.6995(4) 0.4120(2) 0.6481(2) 0.0314(8) Uani 1 1 d . . . . .
H6DA H 0.6605 0.4093 0.6085 0.038 Uiso 1 1 calc R . . . .
C2BA C 0.7685(4) 0.4715(2) 0.6361(2) 0.0357(9) Uani 1 1 d . . . . .
H2BD H 0.7755 0.5078 0.5892 0.043 Uiso 1 1 calc R . . . .
C9AA C 0.3241(3) 0.3581(2) 0.85445(19) 0.0282(8) Uani 1 1 d . . . . .
H9AA H 0.2451 0.3971 0.8294 0.034 Uiso 1 1 calc R . . . .
C0BA C 0.4486(4) 0.0639(2) 0.6925(2) 0.0397(9) Uani 1 1 d . . . . .
H0BA H 0.5379 0.0548 0.6958 0.060 Uiso 1 1 calc GR . . . .
H0BB H 0.4297 0.0138 0.6901 0.060 Uiso 1 1 calc GR . . . .
H0BC H 0.4125 0.0750 0.7345 0.060 Uiso 1 1 calc GR . . . .
C1BA C 0.2508(4) 0.1598(3) 0.6186(3) 0.0436(10) Uani 1 1 d . . . . .
H1BA H 0.2162 0.1772 0.6581 0.065 Uiso 1 1 calc GR . . . .
H1BB H 0.2270 0.1094 0.6208 0.065 Uiso 1 1 calc GR . . . .
H1BC H 0.2193 0.2049 0.5734 0.065 Uiso 1 1 calc GR . . . .
C32 C -0.1671(5) 0.8414(3) 0.9206(3) 0.0519(12) Uani 1 1 d . . . . .
H32A H -0.2297 0.8306 0.8955 0.078 Uiso 1 1 calc GR . . . .
H32B H -0.2050 0.8878 0.9370 0.078 Uiso 1 1 calc GR . . . .
H32C H -0.1315 0.7911 0.9615 0.078 Uiso 1 1 calc GR . . . .
C3EA C 0.6357(4) 0.0985(3) 0.9754(2) 0.0413(10) Uani 1 1 d . . . . .
H3EA H 0.6407 0.0623 1.0236 0.050 Uiso 1 1 calc R . . . .
C0A C 0.2949(4) 0.4937(2) 0.5706(2) 0.0428(10) Uani 1 1 d . . . . .
H0AA H 0.3549 0.5132 0.5896 0.064 Uiso 1 1 calc GR . . . .
H0AB H 0.2230 0.5406 0.5495 0.064 Uiso 1 1 calc GR . . . .
H0AC H 0.3322 0.4714 0.5341 0.064 Uiso 1 1 calc GR . . . .
C1A C 0.3021(5) 0.3336(3) 0.9355(2) 0.0512(12) Uani 1 1 d . . . . .
H1AA H 0.2317 0.3091 0.9463 0.077 Uiso 1 1 calc GR . . . .
H1AB H 0.2852 0.3836 0.9486 0.077 Uiso 1 1 calc GR . . . .
H1AC H 0.3755 0.2927 0.9626 0.077 Uiso 1 1 calc GR . . . .
C2A C 0.1125(4) 0.3999(3) 0.5993(2) 0.0442(10) Uani 1 1 d . . . . .
H2AA H 0.1425 0.3693 0.5670 0.066 Uiso 1 1 calc GR . . . .
H2AB H 0.0614 0.4557 0.5722 0.066 Uiso 1 1 calc GR . . . .
H2AC H 0.0636 0.3693 0.6353 0.066 Uiso 1 1 calc GR . . . .
C3A C 0.2696(4) 0.1228(3) 0.8517(2) 0.0444(10) Uani 1 1 d . . . . .
H3AA H 0.2510 0.1322 0.8019 0.067 Uiso 1 1 calc GR . . . .
H3AB H 0.2168 0.0901 0.8823 0.067 Uiso 1 1 calc GR . . . .
H3AC H 0.3559 0.0921 0.8644 0.067 Uiso 1 1 calc GR . . . .
C24 C -0.0206(4) 0.5621(2) 0.8380(2) 0.0367(9) Uani 1 1 d . . . . .
H24A H 0.0158 0.5588 0.7936 0.055 Uiso 1 1 calc GR . . . .
H24B H -0.0497 0.5121 0.8625 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.0414 0.5655 0.8687 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.0324(5) 0.9093(3) 0.9157(3) 0.0531(12) Uani 1 1 d . . . . .
H31A H 0.0713 0.8625 0.9584 0.080 Uiso 1 1 calc GR . . . .
H31B H -0.0293 0.9507 0.9296 0.080 Uiso 1 1 calc GR . . . .
H31C H 0.0950 0.9354 0.8889 0.080 Uiso 1 1 calc GR . . . .
C6A C 0.4225(5) 0.4091(3) 0.8332(3) 0.0488(11) Uani 1 1 d . . . . .
H6AA H 0.4995 0.3760 0.8608 0.073 Uiso 1 1 calc GR . . . .
H6AB H 0.3932 0.4613 0.8429 0.073 Uiso 1 1 calc GR . . . .
H6AC H 0.4365 0.4222 0.7823 0.073 Uiso 1 1 calc GR . . . .
C33 C -0.1305(6) 0.9726(3) 0.7958(3) 0.0579(13) Uani 1 1 d . . . . .
H33A H -0.0742 0.9991 0.7627 0.087 Uiso 1 1 calc GR . . . .
H33B H -0.1698 1.0086 0.8225 0.087 Uiso 1 1 calc GR . . . .
H33C H -0.1936 0.9646 0.7690 0.087 Uiso 1 1 calc GR . . . .
O9AA C 0.6202(3) 0.2040(2) 0.82930(18) 0.0260(7) Uani 1 1 d . . . . .
C3 C -0.0649(3) 0.6849(2) 0.57890(18) 0.0280(8) Uani 1 1 d . . . . .
H3 H -0.1116 0.6650 0.5539 0.034 Uiso 1 1 calc R . . . .
C29 C 0.2842(4) 0.6527(2) 0.96157(19) 0.0316(8) Uani 1 1 d . . . . .
H29 H 0.3740 0.6396 0.9735 0.038 Uiso 1 1 calc R . . . .
C2 C 0.0420(4) 0.7090(2) 0.54907(18) 0.0304(8) Uani 1 1 d . . . . .
H2A H 0.0661 0.7067 0.5038 0.036 Uiso 1 1 calc R . . . .
C28 C 0.2139(5) 0.6849(3) 1.0188(2) 0.0499(11) Uani 1 1 d . . . . .
H28A H 0.2389 0.7339 1.0191 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.2333 0.6406 1.0657 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.1253 0.7005 1.0077 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.2559(5) 0.5701(3) 0.9654(2) 0.0453(11) Uani 1 1 d . . . . .
H30A H 0.1668 0.5787 0.9612 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.2885 0.5262 1.0110 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.2946 0.5532 0.9264 0.068 Uiso 1 1 calc GR . . . .
C23 C -0.1308(3) 0.6415(2) 0.82116(19) 0.0286(8) Uani 1 1 d . . . . .
H23 H -0.1935 0.6353 0.7913 0.034 Uiso 1 1 calc R . . . .
H H 0.033(3) 0.7184(19) 0.8829(16) 0.006(7) Uiso 1 1 d . . . . .
HA H 0.119(3) 0.690(2) 0.810(2) 0.027(10) Uiso 1 1 d . . . . .
H2 H 0.467(4) 0.355(3) 0.683(2) 0.046(12) Uiso 1 1 d . . . . .
HB H 0.278(4) 0.255(2) 0.703(2) 0.033(11) Uiso 1 1 d . . . . .
H1 H 0.075(4) 0.844(3) 0.750(2) 0.038(11) Uiso 1 1 d . . . . .
HC H 0.451(4) 0.212(3) 0.731(2) 0.049(13) 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
Fe2 P4A 2.1844(9) . ?
Fe2 P3EA 2.1918(9) . ?
Fe2 Si2 2.2711(10) . ?
Fe2 P9A 2.2023(10) . ?
Fe1 P1 2.1898(10) . ?
Fe1 P2 2.1970(10) . ?
Fe1 Si1 2.2771(9) . ?
Fe1 P3 2.2167(10) . ?
P1 C5 1.839(3) . ?
P1 C20 1.878(3) . ?
P1 C23 1.862(4) . ?
P2 C12 1.850(3) . ?
P2 C26 1.867(4) . ?
P2 C29 1.868(4) . ?
P4A C2CA 1.843(4) . ?
P4A C1B 1.886(3) . ?
P4A C4B 1.857(4) . ?
P3EA C9BA 1.851(4) . ?
P3EA C3DA 1.866(4) . ?
P3EA C9AA 1.881(4) . ?
Si1 C13 1.919(3) . ?
Si1 C6 1.890(3) . ?
Si1 C7 1.902(3) . ?
Si2 C1AA 1.900(3) . ?
Si2 C5BA 1.912(4) . ?
Si2 O9AA 1.912(3) . ?
P3 C32 1.834(4) . ?
P3 C31 1.834(5) . ?
P3 C33 1.819(5) . ?
P9A C8BA 1.832(4) . ?
P9A C0A 1.830(4) . ?
P9A C2A 1.832(4) . ?
C13 C18 1.403(5) . ?
C13 C14 1.402(5) . ?
C1AA C2CA 1.397(5) . ?
C1AA C7EA 1.397(5) . ?
C6 C5 1.404(5) . ?
C6 C1 1.407(4) . ?
C2CA C4DA 1.401(5) . ?
C9BA C1DA 1.391(5) . ?
C9BA O9AA 1.409(5) . ?
C8 C7 1.395(5) . ?
C8 C9 1.386(5) . ?
C8DA C4CA 1.389(5) . ?
C8DA O9AA 1.388(5) . ?
C5 C4 1.397(5) . ?
C18 C17 1.385(5) . ?
C20 C19 1.522(5) . ?
C20 C21 1.536(5) . ?
C17 C16 1.372(5) . ?
C5DA C5BA 1.394(5) . ?
C5DA C1EA 1.390(5) . ?
C4DA C8CA 1.372(5) . ?
C11 C10 1.389(5) . ?
C11 C12 1.399(5) . ?
C5BA C6DA 1.400(5) . ?
C14 C15 1.387(5) . ?
C1 C2 1.382(5) . ?
C7 C12 1.401(5) . ?
C9 C10 1.383(5) . ?
C1B C2B 1.522(5) . ?
C1B C7CA 1.541(5) . ?
C7EA C9CA 1.392(5) . ?
C4CA C3EA 1.375(6) . ?
C4B C0BA 1.534(6) . ?
C4B C1BA 1.528(6) . ?
C4 C3 1.383(5) . ?
C22 C23 1.525(5) . ?
C1DA C3EA 1.394(6) . ?
C9DA C3DA 1.523(6) . ?
C26 C25 1.526(6) . ?
C26 C27 1.527(5) . ?
C0EA C1EA 1.370(6) . ?
C0EA C2BA 1.389(6) . ?
C8CA C9CA 1.396(5) . ?
C16 C15 1.380(5) . ?
C3DA C3A 1.531(6) . ?
C6DA C2BA 1.384(5) . ?
C9AA C1A 1.525(5) . ?
C9AA C6A 1.528(6) . ?
C24 C23 1.527(5) . ?
C3 C2 1.390(5) . ?
C29 C28 1.523(6) . ?
C29 C30 1.518(6) . ?

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
P4A Fe2 P3EA 147.33(4) . . ?
P4A Fe2 Si2 88.65(4) . . ?
P4A Fe2 P9A 103.38(4) . . ?
P3EA Fe2 Si2 86.03(4) . . ?
P3EA Fe2 P9A 104.80(4) . . ?
P9A Fe2 Si2 129.57(4) . . ?
P1 Fe1 P2 150.72(4) . . ?
P1 Fe1 Si1 87.59(3) . . ?
P1 Fe1 P3 102.42(4) . . ?
P2 Fe1 Si1 84.57(3) . . ?
P2 Fe1 P3 103.38(4) . . ?
P3 Fe1 Si1 133.59(4) . . ?
C5 P1 Fe1 111.12(11) . . ?
C5 P1 C20 100.45(15) . . ?
C5 P1 C23 101.42(16) . . ?
C20 P1 Fe1 119.60(12) . . ?
C23 P1 Fe1 117.62(12) . . ?
C23 P1 C20 103.87(16) . . ?
C12 P2 Fe1 109.18(11) . . ?
C12 P2 C26 102.87(16) . . ?
C12 P2 C29 100.86(16) . . ?
C26 P2 Fe1 121.21(12) . . ?
C26 P2 C29 101.10(17) . . ?
C29 P2 Fe1 118.78(13) . . ?
C2CA P4A Fe2 110.22(11) . . ?
C2CA P4A C1B 101.76(15) . . ?
C2CA P4A C4B 101.56(16) . . ?
C1B P4A Fe2 120.58(11) . . ?
C4B P4A Fe2 116.96(12) . . ?
C4B P4A C1B 103.17(16) . . ?
C9BA P3EA Fe2 108.46(11) . . ?
C9BA P3EA C3DA 102.76(17) . . ?
C9BA P3EA C9AA 101.57(16) . . ?
C3DA P3EA Fe2 118.13(13) . . ?
C3DA P3EA C9AA 100.73(16) . . ?
C9AA P3EA Fe2 122.45(12) . . ?
C13 Si1 Fe1 129.54(10) . . ?
C6 Si1 Fe1 106.63(10) . . ?
C6 Si1 C13 101.94(14) . . ?
C6 Si1 C7 110.97(14) . . ?
C7 Si1 Fe1 104.72(10) . . ?
C7 Si1 C13 102.55(14) . . ?
C1AA Si2 Fe2 105.95(11) . . ?
C1AA Si2 C5BA 101.15(15) . . ?
C1AA Si2 O9AA 111.45(14) . . ?
C5BA Si2 Fe2 129.34(11) . . ?
O9AA Si2 Fe2 104.85(12) . . ?
O9AA Si2 C5BA 103.77(16) . . ?
C32 P3 Fe1 116.90(16) . . ?
C32 P3 C31 96.6(2) . . ?
C31 P3 Fe1 121.54(15) . . ?
C33 P3 Fe1 119.49(16) . . ?
C33 P3 C32 99.9(3) . . ?
C33 P3 C31 97.8(2) . . ?
C8BA P9A Fe2 120.84(13) . . ?
C8BA P9A C2A 98.7(2) . . ?
C0A P9A Fe2 118.16(14) . . ?
C0A P9A C8BA 96.90(18) . . ?
C0A P9A C2A 100.8(2) . . ?
C2A P9A Fe2 117.25(15) . . ?
C18 C13 Si1 122.8(2) . . ?
C14 C13 Si1 121.2(2) . . ?
C14 C13 C18 115.9(3) . . ?
C2CA C1AA Si2 117.6(2) . . ?
C7EA C1AA Si2 123.9(3) . . ?
C7EA C1AA C2CA 118.5(3) . . ?
C5 C6 Si1 117.6(2) . . ?
C5 C6 C1 118.2(3) . . ?
C1 C6 Si1 124.1(2) . . ?
C1AA C2CA P4A 116.9(2) . . ?
C1AA C2CA C4DA 119.7(3) . . ?
C4DA C2CA P4A 123.4(3) . . ?
C1DA C9BA P3EA 124.7(3) . . ?
C1DA C9BA O9AA 119.8(3) . . ?
O9AA C9BA P3EA 115.4(2) . . ?
C9 C8 C7 121.6(3) . . ?
O9AA C8DA C4CA 121.4(4) . . ?
C6 C5 P1 116.0(2) . . ?
C4 C5 P1 124.3(3) . . ?
C4 C5 C6 119.6(3) . . ?
C17 C18 C13 122.1(3) . . ?
C19 C20 P1 108.9(2) . . ?
C19 C20 C21 109.1(3) . . ?
C21 C20 P1 118.7(3) . . ?
C16 C17 C18 120.3(3) . . ?
C1EA C5DA C5BA 122.3(4) . . ?
C8CA C4DA C2CA 121.2(3) . . ?
C10 C11 C12 120.2(3) . . ?
C5DA C5BA Si2 124.5(3) . . ?
C5DA C5BA C6DA 116.0(3) . . ?
C6DA C5BA Si2 119.5(3) . . ?
C15 C14 C13 122.0(3) . . ?
C2 C1 C6 121.9(3) . . ?
C8 C7 Si1 125.8(3) . . ?
C8 C7 C12 118.5(3) . . ?
C12 C7 Si1 115.7(2) . . ?
C10 C9 C8 119.4(3) . . ?
C2B C1B P4A 110.0(2) . . ?
C2B C1B C7CA 109.4(3) . . ?
C7CA C1B P4A 118.1(2) . . ?
C9CA C7EA C1AA 121.6(3) . . ?
C9 C10 C11 120.3(3) . . ?
C11 C12 P2 124.9(3) . . ?
C11 C12 C7 120.0(3) . . ?
C7 C12 P2 115.0(2) . . ?
C3EA C4CA C8DA 119.9(4) . . ?
C0BA C4B P4A 112.0(3) . . ?
C1BA C4B P4A 112.2(3) . . ?
C1BA C4B C0BA 111.1(3) . . ?
C3 C4 C5 120.7(3) . . ?
C9BA C1DA C3EA 120.3(4) . . ?
C25 C26 P2 111.0(3) . . ?
C25 C26 C27 109.1(3) . . ?
C27 C26 P2 116.2(3) . . ?
C1EA C0EA C2BA 119.8(3) . . ?
C4DA C8CA C9CA 119.9(3) . . ?
C7EA C9CA C8CA 119.2(3) . . ?
C17 C16 C15 119.7(3) . . ?
C16 C15 C14 120.0(3) . . ?
C9DA C3DA P3EA 111.4(3) . . ?
C9DA C3DA C3A 110.2(4) . . ?
C3A C3DA P3EA 112.3(3) . . ?
C0EA C1EA C5DA 120.0(4) . . ?
C2BA C6DA C5BA 122.5(4) . . ?
C6DA C2BA C0EA 119.4(4) . . ?
C1A C9AA P3EA 116.8(3) . . ?
C1A C9AA C6A 111.0(4) . . ?
C6A C9AA P3EA 109.9(3) . . ?
C4CA C3EA C1DA 120.0(4) . . ?
C9BA O9AA Si2 116.0(3) . . ?
C8DA O9AA Si2 125.5(3) . . ?
C8DA O9AA C9BA 118.5(3) . . ?
C4 C3 C2 120.6(3) . . ?
C28 C29 P2 112.9(3) . . ?
C30 C29 P2 111.6(3) . . ?
C30 C29 C28 110.2(4) . . ?
C1 C2 C3 118.9(3) . . ?
C22 C23 P1 111.6(3) . . ?
C22 C23 C24 110.6(3) . . ?
C24 C23 P1 111.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.324
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_190410f
_database_code_depnum_ccdc_archive 'CCDC 1909697'
loop_
_audit_author_name
_audit_author_address
sduxiesq
;Shandong University
China
;
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-04-12
_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         'C30 H47 Fe N2 P3 Si'
_chemical_formula_sum            'C30 H47 Fe N2 P3 Si'
_chemical_formula_weight         612.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeSiPC
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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      tetragonal
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.2215(6)
_cell_length_b                   16.2215(6)
_cell_length_c                   24.4132(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6424.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14415
_cell_measurement_temperature    173.0(5)
_cell_measurement_theta_max      75.9780
_cell_measurement_theta_min      4.2040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35686
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         4.259
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  63.00   1.00    0.50    --   48.45 -55.00 106.00   41
  2  ω    -22.00  13.00   1.00    0.50    --   48.45 -55.00 106.00   35
  3  ω   -140.00 -96.00   1.00    5.00    --  -86.25 -96.00-120.00   44
  4  ω   -120.00 -82.00   1.00    0.50    --  -48.45-125.00  60.00   38
  5  ω     50.00 115.00   1.00    5.00    --  106.49 -30.00  90.00   65
  6  ω    111.00 172.00   1.00    5.00    --  106.49  45.00  60.00   61
  7  ω     84.00 176.00   1.00    5.00    --  106.49  76.00 101.00   92
  8  ω    -83.00 -29.00   1.00   10.00    --  -86.25  96.00 -11.00   54
  9  ω    -60.00  25.00   1.00    4.00    --  -48.45  37.00-120.00   85
 10  ω     32.00  96.00   1.00    4.00    --   48.45-125.00  90.00   64
 11  ω     37.00 116.00   1.00   10.00    --  106.49-125.00-120.00   79
 12  ω     35.00 126.00   1.00   10.00    --  106.49 -77.00  30.00   91
 13  ω     37.00 107.00   1.00   10.00    --  106.49 -94.00 -90.00   70
 14  ω    116.00 141.00   1.00   10.00    --  106.49  96.00 -11.00   25
 15  ω    116.00 141.00   1.00   10.00    --  106.49  96.00 -11.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0627654000
_diffrn_orient_matrix_UB_12      -0.0355618000
_diffrn_orient_matrix_UB_13      -0.0412878000
_diffrn_orient_matrix_UB_21      -0.0020767000
_diffrn_orient_matrix_UB_22      0.0808943000
_diffrn_orient_matrix_UB_23      -0.0325721000
_diffrn_orient_matrix_UB_31      0.0718341000
_diffrn_orient_matrix_UB_32      0.0333352000
_diffrn_orient_matrix_UB_33      0.0349790000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4969
_reflns_number_total             5715
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.097
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5715
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.085
_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)+(0.0870P)²+12.8045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1829
_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. Restrained distances
 H21A-H24C
 2.45 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C23)=Sof(H23)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C23(H23), C1AA(H1AA)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C14(H14), C18(H18), C2(H2), C8(H8), C4(H4), C17(H17),
 C16(H16), C3(H3), C9(H9), C10(H10), C11(H11), C15(H15)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C24(H24A,
 H24B,H24C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C2AA(H2AA,H2AB,H2AC),
 C0AA(H0AA,H0AB,H0AC)
;
_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 0.65756(4) 0.73468(4) 0.41772(2) 0.0353(2) Uani 1 1 d . U . . .
P1 P 0.73741(7) 0.75645(7) 0.34369(4) 0.0384(3) Uani 1 1 d . U . . .
Si1 Si 0.54782(7) 0.74463(7) 0.35543(4) 0.0363(3) Uani 1 1 d . U . . .
P2 P 0.58549(7) 0.66080(7) 0.47709(4) 0.0413(3) Uani 1 1 d . U . . .
P3 P 0.63863(8) 0.85492(7) 0.46221(5) 0.0459(3) Uani 1 1 d . U . . .
N1 N 0.7481(2) 0.7076(2) 0.45881(13) 0.0427(6) Uani 1 1 d . U . . .
C13 C 0.4750(3) 0.6526(3) 0.34668(16) 0.0393(7) Uani 1 1 d . U . . .
C6 C 0.6799(3) 0.7548(3) 0.27979(16) 0.0371(7) Uani 1 1 d . U . . .
C1 C 0.5950(3) 0.7474(3) 0.28386(16) 0.0393(7) Uani 1 1 d . U . . .
C7 C 0.4776(3) 0.8387(3) 0.35398(18) 0.0449(7) Uani 1 1 d . U . . .
N2 N 0.8009(3) 0.6901(3) 0.48664(17) 0.0641(12) Uani 1 1 d . U . . .
C5 C 0.7182(3) 0.7575(3) 0.22778(18) 0.0523(12) Uani 1 1 d . U . . .
H5 H 0.7751 0.7634 0.2252 0.063 Uiso 1 1 calc R . . . .
C30 C 0.4725(3) 0.6630(4) 0.4844(2) 0.0564(11) Uani 1 1 d . U . . .
H30A H 0.4549 0.7181 0.4929 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.4562 0.6265 0.5134 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.4473 0.6456 0.4507 0.085 Uiso 1 1 calc GR . . . .
C12 C 0.4093(3) 0.8500(3) 0.3887(2) 0.0579(11) Uani 1 1 d . U . . .
H12 H 0.3949 0.8078 0.4127 0.069 Uiso 1 1 calc R . . . .
C14 C 0.3888(3) 0.6552(3) 0.3456(2) 0.0554(10) Uani 1 1 d . U . . .
H14 H 0.3628 0.7055 0.3515 0.066 Uiso 1 1 calc R . . . .
C18 C 0.5096(3) 0.5745(3) 0.3363(2) 0.0517(10) Uani 1 1 d . U . . .
H18 H 0.5667 0.5692 0.3359 0.062 Uiso 1 1 calc R . . . .
C2 C 0.5488(3) 0.7400(4) 0.23573(19) 0.0584(14) Uani 1 1 d . U . . .
H2 H 0.4919 0.7338 0.2381 0.070 Uiso 1 1 calc R . . . .
C8 C 0.4963(3) 0.9049(3) 0.3192(2) 0.0544(10) Uani 1 1 d . U . . .
H8 H 0.5411 0.9007 0.2956 0.065 Uiso 1 1 calc R . . . .
C26 C 0.7144(4) 0.8745(3) 0.5176(2) 0.0600(11) Uani 1 1 d . U . . .
H26A H 0.7119 0.8306 0.5439 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.7017 0.9258 0.5352 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.7688 0.8772 0.5022 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.6148(4) 0.6723(4) 0.54945(18) 0.0638(12) Uani 1 1 d . U . . .
H28A H 0.6728 0.6625 0.5534 0.096 Uiso 1 1 calc GR . . . .
H28B H 0.5847 0.6333 0.5712 0.096 Uiso 1 1 calc GR . . . .
H28C H 0.6021 0.7272 0.5615 0.096 Uiso 1 1 calc GR . . . .
C29 C 0.6027(4) 0.5511(3) 0.4699(2) 0.0634(12) Uani 1 1 d . U . . .
H29A H 0.5775 0.5320 0.4367 0.095 Uiso 1 1 calc GR . . . .
H29B H 0.5789 0.5227 0.5006 0.095 Uiso 1 1 calc GR . . . .
H29C H 0.6609 0.5403 0.4687 0.095 Uiso 1 1 calc GR . . . .
C4 C 0.6711(4) 0.7513(4) 0.1810(2) 0.0690(17) Uani 1 1 d . U . . .
H4 H 0.6961 0.7533 0.1467 0.083 Uiso 1 1 calc R . . . .
C17 C 0.4618(3) 0.5053(3) 0.3267(2) 0.0628(12) Uani 1 1 d . U . . .
H17 H 0.4866 0.4547 0.3194 0.075 Uiso 1 1 calc R . . . .
C16 C 0.3760(4) 0.5123(4) 0.3281(3) 0.0677(13) Uani 1 1 d . U . . .
H16 H 0.3433 0.4657 0.3235 0.081 Uiso 1 1 calc R . . . .
C27 C 0.5425(4) 0.8734(3) 0.5009(2) 0.0619(11) Uani 1 1 d . U . . .
H27A H 0.4980 0.8829 0.4758 0.093 Uiso 1 1 calc GR . . . .
H27B H 0.5493 0.9208 0.5240 0.093 Uiso 1 1 calc GR . . . .
H27C H 0.5303 0.8261 0.5231 0.093 Uiso 1 1 calc GR . . . .
C19 C 0.8154(3) 0.6759(4) 0.3261(2) 0.0678(11) Uani 1 1 d . U . . .
H19 H 0.8413 0.6941 0.2919 0.081 Uiso 1 1 calc R . . . .
C3 C 0.5854(4) 0.7418(4) 0.1851(2) 0.0715(17) Uani 1 1 d . U . . .
H3 H 0.5535 0.7367 0.1536 0.086 Uiso 1 1 calc R . . . .
C9 C 0.4498(4) 0.9765(4) 0.3191(2) 0.0686(12) Uani 1 1 d . U . . .
H9 H 0.4635 1.0193 0.2954 0.082 Uiso 1 1 calc R . . . .
C10 C 0.3828(4) 0.9846(4) 0.3540(3) 0.0762(15) Uani 1 1 d . U . . .
H10 H 0.3520 1.0330 0.3539 0.091 Uiso 1 1 calc R . . . .
C25 C 0.6435(4) 0.9541(3) 0.4273(2) 0.0668(13) Uani 1 1 d . U . . .
H25A H 0.6981 0.9625 0.4132 0.100 Uiso 1 1 calc GR . . . .
H25B H 0.6303 0.9973 0.4527 0.100 Uiso 1 1 calc GR . . . .
H25C H 0.6046 0.9547 0.3977 0.100 Uiso 1 1 calc GR . . . .
C11 C 0.3622(4) 0.9221(4) 0.3883(3) 0.0726(14) Uani 1 1 d . U . . .
H11 H 0.3170 0.9273 0.4115 0.087 Uiso 1 1 calc R . . . .
C15 C 0.3407(3) 0.5864(4) 0.3362(3) 0.0708(14) Uani 1 1 d . U . . .
H15 H 0.2836 0.5913 0.3354 0.085 Uiso 1 1 calc R . . . .
C20 C 0.7738(5) 0.5939(4) 0.3132(3) 0.0923(18) Uani 1 1 d . U . . .
H20A H 0.7489 0.5723 0.3458 0.138 Uiso 1 1 calc GR . . . .
H20B H 0.8141 0.5556 0.2997 0.138 Uiso 1 1 calc GR . . . .
H20C H 0.7321 0.6023 0.2858 0.138 Uiso 1 1 calc GR . . . .
C24 C 0.8652(10) 0.8600(17) 0.3854(8) 0.080(6) Uani 0.5 1 d . U P A 1
H24A H 0.8643 0.8085 0.4048 0.120 Uiso 0.5 1 calc GR . P A 1
H24B H 0.8579 0.9045 0.4109 0.120 Uiso 0.5 1 calc GR . P A 1
H24C H 0.9172 0.8661 0.3671 0.120 Uiso 0.5 1 calc DGR . P A 1
C23 C 0.7859(8) 0.8616(7) 0.3374(3) 0.0616(17) Uani 0.663(14) 1 d . U P A 1
H23 H 0.7457 0.9045 0.3468 0.074 Uiso 0.663(14) 1 calc R . P A 1
C21 C 0.8859(4) 0.6635(6) 0.3669(3) 0.111(3) Uani 1 1 d . U . . .
H21A H 0.9115 0.7156 0.3745 0.167 Uiso 1 1 calc DGR . . . .
H21B H 0.9259 0.6265 0.3516 0.167 Uiso 1 1 calc GR . . . .
H21C H 0.8645 0.6406 0.4003 0.167 Uiso 1 1 calc GR . . . .
C22 C 0.8310(7) 0.8843(7) 0.2848(4) 0.076(3) Uani 0.663(14) 1 d . U P A 1
H22A H 0.8778 0.8488 0.2801 0.114 Uiso 0.663(14) 1 calc GR . P A 1
H22B H 0.8492 0.9406 0.2868 0.114 Uiso 0.663(14) 1 calc GR . P A 1
H22C H 0.7943 0.8780 0.2542 0.114 Uiso 0.663(14) 1 calc GR . P A 1
C1AA C 0.8251(12) 0.8329(16) 0.3343(7) 0.0646(19) Uani 0.337(14) 1 d . U P A 2
H1AA H 0.8751 0.8112 0.3171 0.077 Uiso 0.337(14) 1 calc R . P A 2
C2AA C 0.7877(12) 0.9089(10) 0.3075(7) 0.062(4) Uani 0.337(14) 1 d . U P A 2
H2AA H 0.7865 0.9016 0.2685 0.093 Uiso 0.337(14) 1 calc GR . P A 2
H2AB H 0.8205 0.9564 0.3164 0.093 Uiso 0.337(14) 1 calc GR . P A 2
H2AC H 0.7326 0.9168 0.3208 0.093 Uiso 0.337(14) 1 calc GR . P A 2
C0AA C 0.8372(10) 0.8775(15) 0.3881(9) 0.074(5) Uani 0.5 1 d . U P A 2
H0AA H 0.8309 0.9357 0.3825 0.111 Uiso 0.5 1 calc GR . P A 2
H0AB H 0.8914 0.8663 0.4020 0.111 Uiso 0.5 1 calc GR . P A 2
H0AC H 0.7968 0.8588 0.4141 0.111 Uiso 0.5 1 calc GR . P A 2
H H 0.661(3) 0.655(3) 0.386(2) 0.050(13) 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 2.2514(12) . ?
Fe1 Si1 2.3467(12) . ?
Fe1 P2 2.2145(12) . ?
Fe1 P3 2.2536(14) . ?
Fe1 N1 1.832(4) . ?
P1 C6 1.818(4) . ?
P1 C19 1.869(5) . ?
P1 C23 1.885(9) . ?
P1 C1AA 1.900(16) . ?
Si1 C13 1.915(4) . ?
Si1 C1 1.908(4) . ?
Si1 C7 1.905(5) . ?
P2 C30 1.843(5) . ?
P2 C28 1.839(5) . ?
P2 C29 1.810(5) . ?
P3 C26 1.854(5) . ?
P3 C27 1.848(5) . ?
P3 C25 1.822(5) . ?
N1 N2 1.130(5) . ?
C13 C14 1.398(6) . ?
C13 C18 1.409(7) . ?
C6 C1 1.386(6) . ?
C6 C5 1.415(6) . ?
C1 C2 1.398(6) . ?
C7 C12 1.407(7) . ?
C7 C8 1.402(7) . ?
C5 C4 1.378(7) . ?
C12 C11 1.397(8) . ?
C14 C15 1.382(8) . ?
C18 C17 1.384(7) . ?
C2 C3 1.372(7) . ?
C8 C9 1.385(7) . ?
C4 C3 1.403(8) . ?
C17 C16 1.397(8) . ?
C16 C15 1.346(9) . ?
C19 C20 1.525(10) . ?
C19 C21 1.529(8) . ?
C9 C10 1.387(9) . ?
C10 C11 1.358(10) . ?
C24 C23 1.74(2) . ?
C23 C22 1.523(13) . ?
C1AA C2AA 1.52(3) . ?
C1AA C0AA 1.51(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 Si1 84.58(4) . . ?
P1 Fe1 P3 109.24(5) . . ?
P2 Fe1 P1 156.07(5) . . ?
P2 Fe1 Si1 93.49(5) . . ?
P2 Fe1 P3 94.64(5) . . ?
P3 Fe1 Si1 98.60(5) . . ?
N1 Fe1 P1 90.92(12) . . ?
N1 Fe1 Si1 168.36(13) . . ?
N1 Fe1 P2 86.28(12) . . ?
N1 Fe1 P3 93.02(13) . . ?
C6 P1 Fe1 113.03(14) . . ?
C6 P1 C19 98.0(2) . . ?
C6 P1 C23 99.1(3) . . ?
C6 P1 C1AA 106.9(5) . . ?
C19 P1 Fe1 117.67(17) . . ?
C19 P1 C23 109.3(5) . . ?
C19 P1 C1AA 85.5(9) . . ?
C23 P1 Fe1 116.6(3) . . ?
C1AA P1 Fe1 129.0(7) . . ?
C13 Si1 Fe1 119.13(14) . . ?
C1 Si1 Fe1 106.92(13) . . ?
C1 Si1 C13 99.40(19) . . ?
C7 Si1 Fe1 121.38(15) . . ?
C7 Si1 C13 104.7(2) . . ?
C7 Si1 C1 101.76(19) . . ?
C30 P2 Fe1 125.33(17) . . ?
C28 P2 Fe1 115.9(2) . . ?
C28 P2 C30 99.3(3) . . ?
C29 P2 Fe1 112.79(19) . . ?
C29 P2 C30 100.5(3) . . ?
C29 P2 C28 98.8(3) . . ?
C26 P3 Fe1 114.17(18) . . ?
C27 P3 Fe1 120.13(18) . . ?
C27 P3 C26 99.1(3) . . ?
C25 P3 Fe1 122.2(2) . . ?
C25 P3 C26 99.2(3) . . ?
C25 P3 C27 97.6(3) . . ?
N2 N1 Fe1 176.0(4) . . ?
C14 C13 Si1 126.5(4) . . ?
C14 C13 C18 114.9(4) . . ?
C18 C13 Si1 118.4(3) . . ?
C1 C6 P1 116.7(3) . . ?
C1 C6 C5 120.3(4) . . ?
C5 C6 P1 123.0(3) . . ?
C6 C1 Si1 117.8(3) . . ?
C6 C1 C2 118.6(4) . . ?
C2 C1 Si1 123.6(3) . . ?
C12 C7 Si1 124.3(4) . . ?
C8 C7 Si1 119.7(4) . . ?
C8 C7 C12 115.8(4) . . ?
C4 C5 C6 119.9(5) . . ?
C11 C12 C7 122.4(5) . . ?
C15 C14 C13 122.9(5) . . ?
C17 C18 C13 122.5(5) . . ?
C3 C2 C1 121.6(5) . . ?
C9 C8 C7 121.7(5) . . ?
C5 C4 C3 119.9(5) . . ?
C18 C17 C16 119.2(5) . . ?
C15 C16 C17 120.0(5) . . ?
C20 C19 P1 110.9(4) . . ?
C20 C19 C21 110.5(6) . . ?
C21 C19 P1 116.7(5) . . ?
C2 C3 C4 119.8(5) . . ?
C8 C9 C10 120.3(6) . . ?
C11 C10 C9 120.1(5) . . ?
C10 C11 C12 119.6(6) . . ?
C16 C15 C14 120.4(5) . . ?
C24 C23 P1 103.9(11) . . ?
C22 C23 P1 119.2(8) . . ?
C22 C23 C24 102.6(11) . . ?
C2AA C1AA P1 106.4(13) . . ?
C0AA C1AA P1 107.7(13) . . ?
C0AA C1AA C2AA 92.1(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.605
_oxdiff_exptl_absorpt_empirical_full_min 0.586
####################################################################### 
# 
# 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_sun35
_database_code_depnum_ccdc_archive 'CCDC 1936213'
loop_
_audit_author_name
_audit_author_address
sduxiesq
;Shandong University
China
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H47 Fe P3 Si'
_chemical_formula_sum            'C30 H47 Fe P3 Si'
_chemical_formula_weight         584.52
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1689(2)
_cell_length_b                   16.6564(3)
_cell_length_c                   21.0278(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.511(2)
_cell_angle_gamma                90
_cell_volume                     3146.79(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    57520
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.45
_cell_measurement_theta_min      1.87
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    3.831
_exptl_absorpt_correction_T_max  0.2117
_exptl_absorpt_correction_T_min  0.0733
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36536
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.582
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_temperature      180
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7100
_reflns_number_total             7553
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+1.2875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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 0.66984(2) 0.81532(2) 0.39325(2) 0.01963(6) Uani 1 1 d . . . . .
H1 H 0.712(2) 0.8872(12) 0.4380(9) 0.040(5) Uiso 1 1 d . . . . .
P1 P 0.78353(4) 0.75740(2) 0.48329(2) 0.02108(7) Uani 1 1 d . . . . .
P2 P 0.44036(4) 0.82735(2) 0.40923(2) 0.02623(8) Uani 1 1 d . . . . .
P3 P 0.67620(4) 0.91873(2) 0.33073(2) 0.02699(8) Uani 1 1 d . . . . .
Si1 Si 0.73536(4) 0.70178(2) 0.34509(2) 0.02146(8) Uani 1 1 d . . . . .
C1 C 0.80947(15) 0.71562(8) 0.26745(6) 0.0248(3) Uani 1 1 d . . . . .
C2 C 0.72305(17) 0.70497(9) 0.20546(7) 0.0288(3) Uani 1 1 d . . . . .
H2 H 0.624(3) 0.6893(12) 0.1999(11) 0.048(6) Uiso 1 1 d . . . . .
C3 C 0.77956(18) 0.71875(10) 0.14999(7) 0.0328(3) Uani 1 1 d . . . . .
H3 H 0.715(2) 0.7125(13) 0.1090(11) 0.050(6) Uiso 1 1 d . . . . .
C4 C 0.92576(19) 0.74183(10) 0.15511(7) 0.0358(3) Uani 1 1 d . . . . .
H4 H 0.965(2) 0.7524(13) 0.1157(10) 0.047(6) Uiso 1 1 d . . . . .
C5 C 1.0150(2) 0.75188(12) 0.21572(8) 0.0422(4) Uani 1 1 d . . . . .
H5 H 1.114(2) 0.7660(13) 0.2197(10) 0.050(6) Uiso 1 1 d . . . . .
C6 C 0.95684(18) 0.73941(11) 0.27093(7) 0.0352(3) Uani 1 1 d . . . . .
H6 H 1.019(2) 0.7450(13) 0.3129(11) 0.049(6) Uiso 1 1 d . . . . .
C7 C 0.59381(16) 0.61649(8) 0.32420(7) 0.0282(3) Uani 1 1 d . . . . .
C8 C 0.44986(19) 0.63199(11) 0.28930(8) 0.0376(3) Uani 1 1 d . . . . .
H8 H 0.421(2) 0.6842(13) 0.2758(11) 0.046(6) Uiso 1 1 d . . . . .
C9 C 0.3424(2) 0.57187(13) 0.27500(9) 0.0500(5) Uani 1 1 d . . . . .
H9 H 0.244(3) 0.5847(15) 0.2489(12) 0.068(7) Uiso 1 1 d . . . . .
C10 C 0.3775(3) 0.49451(13) 0.29581(9) 0.0542(5) Uani 1 1 d . . . . .
H10 H 0.307(3) 0.4531(15) 0.2876(11) 0.062(7) Uiso 1 1 d . . . . .
C11 C 0.5184(3) 0.47688(11) 0.32990(9) 0.0495(5) Uani 1 1 d . . . . .
H11 H 0.544(3) 0.4232(15) 0.3458(12) 0.062(7) Uiso 1 1 d . . . . .
C12 C 0.6254(2) 0.53725(9) 0.34369(8) 0.0353(3) Uani 1 1 d . . . . .
H12 H 0.715(2) 0.5256(12) 0.3675(10) 0.036(5) Uiso 1 1 d . . . . .
C13 C 0.89858(15) 0.65576(8) 0.40427(6) 0.0239(2) Uani 1 1 d . . . . .
C14 C 0.92204(15) 0.68344(8) 0.46821(7) 0.0234(2) Uani 1 1 d . . . . .
C15 C 1.03992(16) 0.65301(9) 0.51486(7) 0.0296(3) Uani 1 1 d . . . . .
H15 H 1.058(2) 0.6716(11) 0.5578(10) 0.032(5) Uiso 1 1 d . . . . .
C16 C 1.13424(17) 0.59522(10) 0.49751(8) 0.0349(3) Uani 1 1 d . . . . .
H16 H 1.218(2) 0.5757(13) 0.5313(10) 0.047(6) Uiso 1 1 d . . . . .
C17 C 1.11287(18) 0.56791(9) 0.43445(8) 0.0362(3) Uani 1 1 d . . . . .
H17 H 1.183(2) 0.5292(13) 0.4226(10) 0.047(5) Uiso 1 1 d . . . . .
C18 C 0.99610(17) 0.59781(9) 0.38820(8) 0.0313(3) Uani 1 1 d . . . . .
H18 H 0.983(2) 0.5790(12) 0.3448(10) 0.038(5) Uiso 1 1 d . . . . .
C19 C 0.89715(16) 0.82569(9) 0.54404(7) 0.0284(3) Uani 1 1 d . . . . .
H19 H 0.9505(19) 0.7897(11) 0.5774(9) 0.030(4) Uiso 1 1 d . . . . .
C20 C 1.00998(18) 0.87244(10) 0.51424(8) 0.0356(3) Uani 1 1 d . . . . .
H20A H 0.964(2) 0.9102(13) 0.4819(10) 0.044(5) Uiso 1 1 d . . . . .
H20B H 1.078(2) 0.9037(13) 0.5480(11) 0.052(6) Uiso 1 1 d . . . . .
H20C H 1.069(2) 0.8380(13) 0.4911(11) 0.048(6) Uiso 1 1 d . . . . .
C21 C 0.8011(2) 0.88283(11) 0.57505(9) 0.0402(4) Uani 1 1 d . . . . .
H21A H 0.726(2) 0.8554(14) 0.5965(10) 0.050(6) Uiso 1 1 d . . . . .
H21B H 0.862(2) 0.9135(14) 0.6101(11) 0.051(6) Uiso 1 1 d . . . . .
H21C H 0.750(2) 0.9201(13) 0.5432(11) 0.047(6) Uiso 1 1 d . . . . .
C22 C 0.68182(17) 0.69709(9) 0.53582(7) 0.0287(3) Uani 1 1 d . . . . .
H22 H 0.602(2) 0.7302(11) 0.5398(9) 0.032(4) Uiso 1 1 d . . . . .
C23 C 0.6221(2) 0.61961(10) 0.50085(8) 0.0357(3) Uani 1 1 d . . . . .
H23A H 0.570(2) 0.6300(12) 0.4559(10) 0.038(5) Uiso 1 1 d . . . . .
H23B H 0.702(2) 0.5850(13) 0.5018(10) 0.046(6) Uiso 1 1 d . . . . .
H23C H 0.552(2) 0.5925(12) 0.5248(10) 0.042(5) Uiso 1 1 d . . . . .
C24 C 0.7662(2) 0.67669(12) 0.60428(8) 0.0409(4) Uani 1 1 d . . . . .
H24A H 0.801(2) 0.7241(14) 0.6278(11) 0.049(6) Uiso 1 1 d . . . . .
H24B H 0.855(2) 0.6464(14) 0.6059(10) 0.049(6) Uiso 1 1 d . . . . .
H24C H 0.700(2) 0.6474(13) 0.6280(11) 0.052(6) Uiso 1 1 d . . . . .
C25 C 0.4075(2) 0.89654(12) 0.47235(11) 0.0452(4) Uani 1 1 d . . . . .
H25A H 0.461(3) 0.8762(16) 0.5134(13) 0.069(8) Uiso 1 1 d . . . . .
H25B H 0.302(3) 0.9008(15) 0.4716(12) 0.065(7) Uiso 1 1 d . . . . .
H25C H 0.444(2) 0.9484(14) 0.4641(11) 0.053(6) Uiso 1 1 d . . . . .
C26 C 0.30218(19) 0.86437(13) 0.34021(11) 0.0462(4) Uani 1 1 d . . . . .
H26A H 0.299(3) 0.8264(15) 0.3049(13) 0.061(7) Uiso 1 1 d . . . . .
H26B H 0.332(3) 0.9161(16) 0.3270(12) 0.067(7) Uiso 1 1 d . . . . .
H26C H 0.205(3) 0.8673(15) 0.3503(12) 0.066(7) Uiso 1 1 d . . . . .
C27 C 0.33438(18) 0.74023(10) 0.42783(9) 0.0369(3) Uani 1 1 d . . . . .
H27A H 0.342(3) 0.6996(14) 0.3970(12) 0.056(6) Uiso 1 1 d . . . . .
H27B H 0.376(2) 0.7194(14) 0.4711(11) 0.051(6) Uiso 1 1 d . . . . .
H27C H 0.233(2) 0.7559(12) 0.4262(10) 0.041(5) Uiso 1 1 d . . . . .
C28 C 0.5971(3) 0.90984(12) 0.24387(8) 0.0457(4) Uani 1 1 d . . . . .
H28A H 0.609(3) 0.9588(16) 0.2207(13) 0.068(7) Uiso 1 1 d . . . . .
H28B H 0.645(3) 0.8656(17) 0.2270(12) 0.070(7) Uiso 1 1 d . . . . .
H28C H 0.497(3) 0.8972(14) 0.2388(11) 0.053(6) Uiso 1 1 d . . . . .
C29 C 0.8632(2) 0.95413(11) 0.32720(10) 0.0409(4) Uani 1 1 d . . . . .
H29A H 0.859(3) 0.9991(15) 0.3032(11) 0.058(6) Uiso 1 1 d . . . . .
H29B H 0.921(3) 0.9617(15) 0.3691(13) 0.067(7) Uiso 1 1 d . . . . .
H29C H 0.917(2) 0.9144(13) 0.3089(10) 0.046(6) Uiso 1 1 d . . . . .
C30 C 0.5950(2) 1.01410(10) 0.34954(11) 0.0438(4) Uani 1 1 d . . . . .
H30A H 0.604(3) 1.0532(16) 0.3178(12) 0.066(7) Uiso 1 1 d . . . . .
H30B H 0.645(3) 1.0287(14) 0.3917(12) 0.055(6) Uiso 1 1 d . . . . .
H30C H 0.487(3) 1.0111(16) 0.3527(12) 0.070(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 2.1943(4) . ?
Fe1 P2 2.2051(4) . ?
Fe1 P3 2.1745(4) . ?
Fe1 Si1 2.2816(4) . ?
P1 C14 1.8415(14) . ?
P1 C19 1.8654(14) . ?
P1 C22 1.8734(14) . ?
P2 C25 1.8275(18) . ?
P2 C26 1.8325(18) . ?
P2 C27 1.8315(16) . ?
P3 C28 1.8319(18) . ?
P3 C29 1.8284(18) . ?
P3 C30 1.8308(18) . ?
Si1 C1 1.9036(14) . ?
Si1 C7 1.9152(14) . ?
Si1 C13 1.9059(14) . ?
C1 C2 1.3950(19) . ?
C1 C6 1.396(2) . ?
C2 C3 1.387(2) . ?
C3 C4 1.378(2) . ?
C4 C5 1.380(2) . ?
C5 C6 1.386(2) . ?
C7 C8 1.400(2) . ?
C7 C12 1.395(2) . ?
C8 C9 1.395(2) . ?
C9 C10 1.378(3) . ?
C10 C11 1.378(3) . ?
C11 C12 1.394(2) . ?
C13 C14 1.3968(19) . ?
C13 C18 1.4021(19) . ?
C14 C15 1.4014(19) . ?
C15 C16 1.391(2) . ?
C16 C17 1.378(2) . ?
C17 C18 1.387(2) . ?
C19 C20 1.526(2) . ?
C19 C21 1.528(2) . ?
C22 C23 1.531(2) . ?
C22 C24 1.531(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
P1 Fe1 P2 102.230(15) . . ?
P1 Fe1 Si1 84.069(14) . . ?
P2 Fe1 Si1 119.123(15) . . ?
P3 Fe1 P1 143.562(16) . . ?
P3 Fe1 P2 99.308(15) . . ?
P3 Fe1 Si1 110.305(15) . . ?
C14 P1 Fe1 111.76(4) . . ?
C14 P1 C19 102.46(6) . . ?
C14 P1 C22 100.63(6) . . ?
C19 P1 Fe1 115.28(5) . . ?
C19 P1 C22 101.47(7) . . ?
C22 P1 Fe1 122.53(5) . . ?
C25 P2 Fe1 117.94(6) . . ?
C25 P2 C26 100.07(11) . . ?
C25 P2 C27 99.97(9) . . ?
C26 P2 Fe1 116.09(7) . . ?
C27 P2 Fe1 121.58(6) . . ?
C27 P2 C26 97.08(9) . . ?
C28 P3 Fe1 119.06(7) . . ?
C29 P3 Fe1 114.74(6) . . ?
C29 P3 C28 100.00(10) . . ?
C29 P3 C30 98.85(9) . . ?
C30 P3 Fe1 119.71(7) . . ?
C30 P3 C28 100.85(10) . . ?
C1 Si1 Fe1 116.80(4) . . ?
C1 Si1 C7 103.57(6) . . ?
C1 Si1 C13 103.92(6) . . ?
C7 Si1 Fe1 119.36(5) . . ?
C13 Si1 Fe1 106.59(4) . . ?
C13 Si1 C7 105.03(6) . . ?
C2 C1 Si1 123.54(11) . . ?
C2 C1 C6 116.65(13) . . ?
C6 C1 Si1 119.80(10) . . ?
C3 C2 C1 121.80(14) . . ?
C4 C3 C2 120.09(14) . . ?
C3 C4 C5 119.61(14) . . ?
C4 C5 C6 119.92(15) . . ?
C5 C6 C1 121.91(14) . . ?
C8 C7 Si1 120.54(11) . . ?
C12 C7 Si1 122.88(12) . . ?
C12 C7 C8 116.55(14) . . ?
C9 C8 C7 122.14(17) . . ?
C10 C9 C8 119.52(19) . . ?
C9 C10 C11 119.97(16) . . ?
C10 C11 C12 120.14(18) . . ?
C11 C12 C7 121.67(18) . . ?
C14 C13 Si1 116.47(10) . . ?
C14 C13 C18 118.43(13) . . ?
C18 C13 Si1 125.09(11) . . ?
C13 C14 P1 114.05(10) . . ?
C13 C14 C15 120.22(13) . . ?
C15 C14 P1 125.69(11) . . ?
C16 C15 C14 120.00(14) . . ?
C17 C16 C15 120.29(14) . . ?
C16 C17 C18 119.83(14) . . ?
C17 C18 C13 121.22(14) . . ?
C20 C19 P1 111.21(10) . . ?
C20 C19 C21 110.67(14) . . ?
C21 C19 P1 112.42(11) . . ?
C23 C22 P1 109.95(10) . . ?
C24 C22 P1 117.12(11) . . ?
C24 C22 C23 109.26(14) . . ?

_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_191206h
_database_code_depnum_ccdc_archive 'CCDC 1971373'
loop_
_audit_author_name
_audit_author_address
sduxiesq
;Shandong University
China
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-11
_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         'C28 H51 Fe P3 Si'
_chemical_formula_sum            'C28 H51 Fe P3 Si'
_chemical_formula_weight         564.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeSiC
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'
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'
Si Si 0.2541 0.3302 '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                   13.3431(2)
_cell_length_b                   16.8555(3)
_cell_length_c                   14.1692(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.2564(19)
_cell_angle_gamma                90
_cell_volume                     3059.31(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7924
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.0610
_cell_measurement_theta_min      3.9840
_shelx_estimated_absorpt_T_max   0.590
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    5.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16325
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.323
_diffrn_reflns_theta_min         4.024
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -45.00   1.00    0.15    --  -48.45 -38.00 -52.00   76
  2  ω    -61.00 -36.00   1.00    0.15    --  -48.45  38.00 102.00   25
  3  ω     36.00  89.00   1.00    0.15    --   48.45  38.00 102.00   53
  4  ω     33.00  60.00   1.00    0.15    --   48.45 -38.00 -52.00   27
  5  ω   -106.00 -73.00   1.00    0.50    --  -86.25 -38.00 -52.00   33
  6  ω    -99.00 -74.00   1.00    0.50    --  -86.25  38.00 102.00   25
  7  ω     51.00 119.00   1.00    0.50    --  106.49 -38.00 -52.00   68
  8  ω     93.00 173.00   1.00    0.50    --  106.49  38.00 102.00   80
  9  ω    -20.00  12.00   1.00    0.15    --  -48.45  38.00 102.00   32
 10  ω     31.00  88.00   1.00    0.15    --   48.45-125.00 -30.00   57
 11  ω     39.00 113.00   1.00    0.50    --  106.49 -38.00 120.00   74
 12  ω     38.00 116.00   1.00    0.50    --  106.49 -19.00 150.00   78
 13  ω     38.00  97.00   1.00    0.50    --  106.49 -99.00 -30.00   59
 14  ω     34.00 109.00   1.00    0.50    --  106.49 -99.00 150.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0138067000
_diffrn_orient_matrix_UB_12      0.0396300000
_diffrn_orient_matrix_UB_13      0.1008932000
_diffrn_orient_matrix_UB_21      -0.1176550000
_diffrn_orient_matrix_UB_22      0.0188393000
_diffrn_orient_matrix_UB_23      -0.0282743000
_diffrn_orient_matrix_UB_31      -0.0208954000
_diffrn_orient_matrix_UB_32      -0.0801694000
_diffrn_orient_matrix_UB_33      0.0429908000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5157
_reflns_number_total             6026
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_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         0.366
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.080
_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)+(0.0219P)²+2.9332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7), C23(H23), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C18(H18), C1(H1A), C6(H6), C15(H15), C2(H2), C17(H17)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C12(H12A,H12B,H12C), C26(H26A,H26B,
 H26C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C)
;
_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 0.05112(3) 0.70299(2) 0.31462(3) 0.01728(10) Uani 1 1 d . . . . .
P1 P -0.04180(5) 0.78257(4) 0.37860(4) 0.01981(13) Uani 1 1 d . . . . .
P2 P 0.06957(4) 0.63304(3) 0.19017(4) 0.01756(13) Uani 1 1 d . . . . .
Si1 Si 0.08512(5) 0.81083(4) 0.23033(5) 0.01932(14) Uani 1 1 d . . . . .
P3 P 0.15463(5) 0.64467(4) 0.44645(5) 0.02525(15) Uani 1 1 d . . . . .
C16 C 0.0159(2) 0.80007(17) -0.0785(2) 0.0308(6) Uani 1 1 d . . . . .
H16 H 0.0081 0.8349 -0.1310 0.037 Uiso 1 1 calc R . . . .
C19 C 0.04203(18) 0.69593(14) 0.07912(18) 0.0202(5) Uani 1 1 d . . . . .
C5 C -0.01357(19) 0.88959(14) 0.24061(18) 0.0227(5) Uani 1 1 d . . . . .
C3 C -0.1569(2) 0.92547(16) 0.3060(2) 0.0308(6) Uani 1 1 d . . . . .
H3 H -0.1990 0.9145 0.3467 0.037 Uiso 1 1 calc R . . . .
C18 C 0.0125(2) 0.66763(16) -0.01782(18) 0.0256(5) Uani 1 1 d . . . . .
H18 H 0.0023 0.6136 -0.0299 0.031 Uiso 1 1 calc R . . . .
C1 C -0.1096(2) 1.01179(16) 0.1915(2) 0.0329(6) Uani 1 1 d . . . . .
H1A H -0.1200 1.0584 0.1549 0.040 Uiso 1 1 calc R . . . .
C8 C 0.1058(2) 0.88577(18) 0.4947(2) 0.0353(7) Uani 1 1 d . . . . .
H8A H 0.1526 0.8589 0.4648 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.1436 0.9032 0.5593 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.0758 0.9308 0.4554 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.0955(2) 0.6066(2) 0.5398(2) 0.0421(7) Uani 1 1 d . . . . .
H28A H 0.0625 0.6494 0.5645 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.1487 0.5835 0.5929 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.0444 0.5670 0.5110 0.063 Uiso 1 1 calc GR . . . .
C10 C -0.1721(2) 0.74968(17) 0.3885(2) 0.0280(6) Uani 1 1 d . . . . .
H10 H -0.2027 0.7945 0.4148 0.034 Uiso 1 1 calc R . . . .
C7 C 0.0193(2) 0.82916(17) 0.50188(19) 0.0282(6) Uani 1 1 d . . . . .
H7 H 0.0529 0.7862 0.5460 0.034 Uiso 1 1 calc R . . . .
C12 C -0.2461(2) 0.72974(19) 0.2873(2) 0.0360(7) Uani 1 1 d . . . . .
H12A H -0.2509 0.7744 0.2442 0.054 Uiso 1 1 calc GR . . . .
H12B H -0.3141 0.7177 0.2940 0.054 Uiso 1 1 calc GR . . . .
H12C H -0.2197 0.6847 0.2603 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.2618(2) 0.70252(19) 0.5242(2) 0.0365(7) Uani 1 1 d . . . . .
H26A H 0.3063 0.7207 0.4858 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.3014 0.6700 0.5771 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.2342 0.7473 0.5504 0.055 Uiso 1 1 calc GR . . . .
C6 C -0.0295(2) 0.96068(15) 0.1874(2) 0.0284(6) Uani 1 1 d . . . . .
H6 H 0.0141 0.9738 0.1488 0.034 Uiso 1 1 calc R . . . .
C24 C -0.13292(19) 0.57366(17) 0.1202(2) 0.0297(6) Uani 1 1 d . . . . .
H24A H -0.1486 0.5967 0.1764 0.044 Uiso 1 1 calc GR . . . .
H24B H -0.1773 0.5286 0.0981 0.044 Uiso 1 1 calc GR . . . .
H24C H -0.1446 0.6122 0.0684 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.0453(2) 0.82860(15) 0.01725(19) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.0579 0.8825 0.0285 0.031 Uiso 1 1 calc R . . . .
C13 C 0.2117(2) 0.86849(17) 0.2493(2) 0.0313(6) Uani 1 1 d . . . . .
H13A H 0.2338 0.8883 0.3154 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.2007 0.9121 0.2040 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.2646 0.8341 0.2381 0.047 Uiso 1 1 calc GR . . . .
C2 C -0.1737(2) 0.99378(17) 0.2496(2) 0.0341(6) Uani 1 1 d . . . . .
H2 H -0.2284 1.0276 0.2510 0.041 Uiso 1 1 calc R . . . .
C25 C -0.0004(2) 0.48088(16) 0.2247(2) 0.0337(6) Uani 1 1 d . . . . .
H25A H 0.0693 0.4608 0.2358 0.051 Uiso 1 1 calc GR . . . .
H25B H -0.0496 0.4388 0.2011 0.051 Uiso 1 1 calc GR . . . .
H25C H -0.0092 0.5012 0.2852 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.2294(3) 0.5555(2) 0.4349(2) 0.0490(9) Uani 1 1 d . . . . .
H27A H 0.1823 0.5144 0.4026 0.073 Uiso 1 1 calc GR . . . .
H27B H 0.2682 0.5377 0.4991 0.073 Uiso 1 1 calc GR . . . .
H27C H 0.2767 0.5677 0.3969 0.073 Uiso 1 1 calc GR . . . .
C9 C -0.0534(2) 0.8713(2) 0.5518(2) 0.0444(8) Uani 1 1 d . . . . .
H9A H -0.0880 0.9142 0.5110 0.067 Uiso 1 1 calc GR . . . .
H9B H -0.0135 0.8917 0.6142 0.067 Uiso 1 1 calc GR . . . .
H9C H -0.1045 0.8344 0.5615 0.067 Uiso 1 1 calc GR . . . .
C11 C -0.1647(2) 0.6807(2) 0.4593(2) 0.0424(7) Uani 1 1 d . . . . .
H11A H -0.1372 0.6350 0.4346 0.064 Uiso 1 1 calc GR . . . .
H11B H -0.2329 0.6687 0.4655 0.064 Uiso 1 1 calc GR . . . .
H11C H -0.1193 0.6948 0.5225 0.064 Uiso 1 1 calc GR . . . .
C17 C -0.0015(2) 0.72011(17) -0.09568(19) 0.0295(6) Uani 1 1 d . . . . .
H17 H -0.0227 0.7013 -0.1599 0.035 Uiso 1 1 calc R . . . .
C14 C 0.05605(18) 0.77709(15) 0.09721(18) 0.0207(5) Uani 1 1 d . . . . .
C4 C -0.07702(19) 0.87275(14) 0.30248(18) 0.0225(5) Uani 1 1 d . . . . .
C23 C -0.01921(19) 0.54738(14) 0.14832(18) 0.0218(5) Uani 1 1 d . . . . .
H23 H -0.0049 0.5259 0.0891 0.026 Uiso 1 1 calc R . . . .
C21 C 0.2842(2) 0.65194(18) 0.2211(2) 0.0351(7) Uani 1 1 d . . . . .
H21A H 0.2725 0.6932 0.1725 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.3510 0.6279 0.2274 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.2828 0.6741 0.2831 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.19854(19) 0.58919(15) 0.18949(18) 0.0240(5) Uani 1 1 d . . . . .
H20 H 0.2144 0.5480 0.2403 0.029 Uiso 1 1 calc R . . . .
C22 C 0.2046(2) 0.54962(16) 0.0942(2) 0.0279(6) Uani 1 1 d . . . . .
H22A H 0.1526 0.5087 0.0763 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.2726 0.5267 0.1037 0.042 Uiso 1 1 calc GR . . . .
H22C H 0.1924 0.5885 0.0428 0.042 Uiso 1 1 calc GR . . . .
H1 H 0.144(2) 0.7553(19) 0.331(2) 0.038(9) Uiso 1 1 d . . . . .
H H -0.032(2) 0.7223(18) 0.237(2) 0.033(8) Uiso 1 1 d . . . . .
HA H -0.023(2) 0.6401(17) 0.326(2) 0.029(8) 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 2.1881(7) . ?
Fe1 P2 2.1916(7) . ?
Fe1 Si1 2.2890(7) . ?
Fe1 P3 2.2178(7) . ?
P1 C10 1.867(3) . ?
P1 C7 1.880(3) . ?
P1 C4 1.847(3) . ?
P2 C19 1.847(2) . ?
P2 C23 1.856(2) . ?
P2 C20 1.875(2) . ?
Si1 C5 1.904(2) . ?
Si1 C13 1.902(3) . ?
Si1 C14 1.903(2) . ?
P3 C28 1.835(3) . ?
P3 C26 1.824(3) . ?
P3 C27 1.836(3) . ?
C16 C15 1.388(4) . ?
C16 C17 1.378(4) . ?
C19 C18 1.402(3) . ?
C19 C14 1.395(3) . ?
C5 C6 1.400(4) . ?
C5 C4 1.408(3) . ?
C3 C2 1.384(4) . ?
C3 C4 1.399(3) . ?
C18 C17 1.385(4) . ?
C1 C6 1.386(4) . ?
C1 C2 1.378(4) . ?
C8 C7 1.523(4) . ?
C10 C12 1.534(4) . ?
C10 C11 1.521(4) . ?
C7 C9 1.526(4) . ?
C24 C23 1.523(3) . ?
C15 C14 1.402(3) . ?
C25 C23 1.529(4) . ?
C21 C20 1.529(4) . ?
C20 C22 1.528(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 150.17(3) . . ?
P1 Fe1 Si1 86.99(3) . . ?
P1 Fe1 P3 102.37(3) . . ?
P2 Fe1 Si1 85.65(3) . . ?
P2 Fe1 P3 104.80(3) . . ?
P3 Fe1 Si1 128.59(3) . . ?
C10 P1 Fe1 119.77(9) . . ?
C10 P1 C7 102.99(12) . . ?
C7 P1 Fe1 119.50(9) . . ?
C4 P1 Fe1 110.10(8) . . ?
C4 P1 C10 101.44(12) . . ?
C4 P1 C7 99.91(12) . . ?
C19 P2 Fe1 109.65(8) . . ?
C19 P2 C23 102.55(11) . . ?
C19 P2 C20 100.71(11) . . ?
C23 P2 Fe1 118.04(8) . . ?
C23 P2 C20 101.32(11) . . ?
C20 P2 Fe1 121.74(8) . . ?
C5 Si1 Fe1 105.75(8) . . ?
C13 Si1 Fe1 129.05(10) . . ?
C13 Si1 C5 103.82(12) . . ?
C13 Si1 C14 102.67(12) . . ?
C14 Si1 Fe1 105.35(8) . . ?
C14 Si1 C5 109.31(11) . . ?
C28 P3 Fe1 118.05(10) . . ?
C28 P3 C27 97.59(17) . . ?
C26 P3 Fe1 118.01(10) . . ?
C26 P3 C28 100.04(15) . . ?
C26 P3 C27 97.92(16) . . ?
C27 P3 Fe1 120.88(10) . . ?
C17 C16 C15 119.9(2) . . ?
C18 C19 P2 125.01(19) . . ?
C14 C19 P2 114.96(18) . . ?
C14 C19 C18 120.0(2) . . ?
C6 C5 Si1 124.03(19) . . ?
C6 C5 C4 118.7(2) . . ?
C4 C5 Si1 117.16(19) . . ?
C2 C3 C4 120.7(3) . . ?
C17 C18 C19 120.1(2) . . ?
C2 C1 C6 120.2(3) . . ?
C12 C10 P1 111.38(18) . . ?
C11 C10 P1 112.76(19) . . ?
C11 C10 C12 110.8(2) . . ?
C8 C7 P1 109.81(18) . . ?
C8 C7 C9 109.4(2) . . ?
C9 C7 P1 117.3(2) . . ?
C1 C6 C5 120.8(3) . . ?
C16 C15 C14 120.8(2) . . ?
C1 C2 C3 120.0(3) . . ?
C16 C17 C18 120.4(2) . . ?
C19 C14 Si1 117.06(18) . . ?
C19 C14 C15 118.7(2) . . ?
C15 C14 Si1 124.19(19) . . ?
C5 C4 P1 115.50(18) . . ?
C3 C4 P1 125.0(2) . . ?
C3 C4 C5 119.4(2) . . ?
C24 C23 P2 110.94(17) . . ?
C24 C23 C25 110.6(2) . . ?
C25 C23 P2 112.35(18) . . ?
C21 C20 P2 109.73(18) . . ?
C22 C20 P2 116.88(18) . . ?
C22 C20 C21 109.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.658
_oxdiff_exptl_absorpt_empirical_full_min 0.719
