# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_P-1
_database_code_depnum_ccdc_archive 'CCDC 1902301'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT391_P-1                 
;
PROBLEM: Deviating Methyl C9        H-C-H Bond Angle ....        100 Degree
RESPONSE: disordered methyl groups
;
_vrf_PLAT412_P-1                 
;
PROBLEM: Short Intra XH3 .. XHn     H3B      ..H11E     .       1.70 Ang.
RESPONSE: disordered methyl groups
;
# Added during the CSD deposition process: Monday 11 March 2019 09:06 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H51 Fe N2 P Si4'
_chemical_formula_weight         638.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.105(2)
_cell_length_b                   13.333(3)
_cell_length_c                   13.724(3)
_cell_angle_alpha                90.46(3)
_cell_angle_beta                 93.70(3)
_cell_angle_gamma                91.07(3)
_cell_volume                     1844.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    13118
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      27.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7470
_exptl_absorpt_correction_T_max  0.8655
_exptl_absorpt_process_details   XRED32

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            19114
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         26.737
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7790
_reflns_number_gt                5774
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7790
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23882(2) 0.71557(2) 0.27792(2) 0.01953(7) Uani 1 1 d . . . . .
P1 P 0.17451(4) 0.83846(3) 0.14421(3) 0.01889(10) Uani 1 1 d . . . . .
Si1 Si 0.32441(5) 0.86680(4) 0.44649(4) 0.02468(12) Uani 1 1 d . . . . .
Si2 Si 0.10397(5) 0.71800(4) 0.47692(4) 0.02752(12) Uani 1 1 d . . . . .
Si3 Si 0.17255(6) 0.50188(4) 0.19211(4) 0.03175(13) Uani 1 1 d . . . . .
Si4 Si 0.45741(6) 0.55811(4) 0.25777(5) 0.03760(15) Uani 1 1 d . . . . .
N1 N 0.21222(15) 0.77633(11) 0.40271(10) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.29370(15) 0.58642(11) 0.23326(11) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.4082(3) 0.8344(2) 0.56759(17) 0.0427(6) Uani 1 1 d . . . . .
H1A H 0.348(3) 0.831(2) 0.614(2) 0.060(8) Uiso 1 1 d . . . . .
H1B H 0.453(3) 0.771(2) 0.564(2) 0.069(9) Uiso 1 1 d . . . . .
H1C H 0.480(3) 0.884(2) 0.586(2) 0.073(9) Uiso 1 1 d . . . . .
C2 C 0.2444(3) 0.99106(17) 0.45858(19) 0.0415(5) Uani 1 1 d . . . . .
H2A H 0.170(3) 0.987(2) 0.502(2) 0.068(9) Uiso 1 1 d . . . . .
H2B H 0.305(3) 1.042(2) 0.485(2) 0.069(9) Uiso 1 1 d . . . . .
H2C H 0.208(3) 1.018(2) 0.398(2) 0.061(8) Uiso 1 1 d . . . . .
C3 C 0.4592(2) 0.88434(19) 0.36003(16) 0.0422(5) Uani 1 1 d . . . . .
H3A H 0.5224 0.9361 0.3859 0.063 Uiso 1 1 calc R U . . .
H3B H 0.5054 0.8210 0.3527 0.063 Uiso 1 1 calc R U . . .
H3C H 0.4203 0.9051 0.2963 0.063 Uiso 1 1 calc R U . . .
C4 C -0.0439(3) 0.6642(2) 0.4063(2) 0.0499(6) Uani 1 1 d . . . . .
H4A H -0.022(3) 0.612(3) 0.366(2) 0.081(11) Uiso 1 1 d . . . . .
H4B H -0.112(3) 0.639(2) 0.446(2) 0.080(10) Uiso 1 1 d . . . . .
H4C H -0.088(3) 0.707(3) 0.367(2) 0.077(10) Uiso 1 1 d . . . . .
C5 C 0.0395(3) 0.8071(2) 0.5679(2) 0.0466(6) Uani 1 1 d . . . . .
H5A H -0.011(3) 0.856(2) 0.536(2) 0.060(8) Uiso 1 1 d . . . . .
H5B H -0.019(3) 0.774(2) 0.605(2) 0.069(9) Uiso 1 1 d . . . . .
H5C H 0.114(4) 0.850(3) 0.607(3) 0.093(11) Uiso 1 1 d . . . . .
C6 C 0.1855(3) 0.6127(2) 0.5444(2) 0.0458(6) Uani 1 1 d . . . . .
H6A H 0.136(3) 0.578(2) 0.582(2) 0.070(9) Uiso 1 1 d . . . . .
H6B H 0.266(3) 0.634(2) 0.583(2) 0.082(10) Uiso 1 1 d . . . . .
H6C H 0.217(3) 0.568(3) 0.500(2) 0.076(10) Uiso 1 1 d . . . . .
C7 C 0.0185(3) 0.5695(2) 0.1512(3) 0.0541(7) Uani 1 1 d . . . . .
H7A H 0.025(3) 0.601(3) 0.092(3) 0.091(12) Uiso 1 1 d . . . . .
H7B H -0.050(3) 0.525(3) 0.144(2) 0.080(10) Uiso 1 1 d . . . . .
H7C H -0.012(3) 0.621(3) 0.197(3) 0.083(11) Uiso 1 1 d . . . . .
C8 C 0.2189(4) 0.4263(2) 0.0841(2) 0.0583(8) Uani 1 1 d . . . . .
H8A H 0.246(4) 0.467(3) 0.031(3) 0.100(12) Uiso 1 1 d . . . . .
H8B H 0.138(4) 0.388(3) 0.061(3) 0.091(11) Uiso 1 1 d . . . . .
H8C H 0.298(4) 0.380(3) 0.103(3) 0.100(12) Uiso 1 1 d . . . . .
C9 C 0.1289(3) 0.4106(2) 0.2882(2) 0.0511(6) Uani 1 1 d . . . . .
H9A H 0.109(3) 0.442(2) 0.346(2) 0.073(10) Uiso 1 1 d . . . . .
H9B H 0.059(4) 0.368(3) 0.268(3) 0.092(11) Uiso 1 1 d . . . . .
H9C H 0.208(3) 0.376(2) 0.310(2) 0.063(9) Uiso 1 1 d . . . . .
C10 C 0.5665(6) 0.6302(5) 0.1834(5) 0.0610(15) Uiso 0.5 1 d . . P A 1
H10A H 0.6587 0.6118 0.1996 0.092 Uiso 0.5 1 calc R U P A 1
H10B H 0.5434 0.6157 0.1142 0.092 Uiso 0.5 1 calc R U P A 1
H10C H 0.5561 0.7019 0.1962 0.092 Uiso 0.5 1 calc R U P A 1
C10A C 0.5523(7) 0.5934(6) 0.1444(5) 0.0739(18) Uiso 0.5 1 d . . P A 2
H10D H 0.6463 0.5779 0.1565 0.111 Uiso 0.5 1 calc R U P A 2
H10E H 0.5152 0.5548 0.0876 0.111 Uiso 0.5 1 calc R U P A 2
H10F H 0.5433 0.6652 0.1317 0.111 Uiso 0.5 1 calc R U P A 2
C11 C 0.5067(5) 0.5905(4) 0.3929(4) 0.0475(12) Uiso 0.5 1 d . . P A 1
H11A H 0.6001 0.5746 0.4077 0.071 Uiso 0.5 1 calc R U P A 1
H11B H 0.4938 0.6621 0.4046 0.071 Uiso 0.5 1 calc R U P A 1
H11C H 0.4512 0.5511 0.4351 0.071 Uiso 0.5 1 calc R U P A 1
C11A C 0.5384(6) 0.6234(5) 0.3637(5) 0.0597(15) Uiso 0.5 1 d . . P A 2
H11D H 0.6310 0.6029 0.3723 0.090 Uiso 0.5 1 calc R U P A 2
H11E H 0.5352 0.6960 0.3534 0.090 Uiso 0.5 1 calc R U P A 2
H11F H 0.4923 0.6062 0.4222 0.090 Uiso 0.5 1 calc R U P A 2
C12 C 0.4912(4) 0.4226(3) 0.2637(5) 0.0837(13) Uani 1 1 d . . . . .
H12A H 0.586(3) 0.410(2) 0.284(2) 0.074(9) Uiso 1 1 d . . . . .
H12B H 0.469(4) 0.397(3) 0.202(3) 0.100(14) Uiso 1 1 d . . . . .
H12C H 0.436(5) 0.389(3) 0.302(3) 0.120(18) Uiso 1 1 d . . . . .
C13 C 0.25466(18) 0.96278(13) 0.14726(12) 0.0223(4) Uani 1 1 d . . . . .
C14 C 0.1972(2) 1.04819(15) 0.18252(16) 0.0334(4) Uani 1 1 d . . . . .
H14 H 0.110(2) 1.0466(17) 0.2012(16) 0.035(6) Uiso 1 1 d . . . . .
C15 C 0.2702(3) 1.13822(17) 0.18939(19) 0.0463(6) Uani 1 1 d . . . . .
H15 H 0.230(3) 1.193(2) 0.2110(19) 0.055(8) Uiso 1 1 d . . . . .
C16 C 0.3978(3) 1.14336(17) 0.16230(18) 0.0446(6) Uani 1 1 d . . . . .
H16 H 0.447(3) 1.203(2) 0.1705(18) 0.053(7) Uiso 1 1 d . . . . .
C17 C 0.4547(2) 1.05945(17) 0.12511(16) 0.0375(5) Uani 1 1 d . . . . .
H17 H 0.545(3) 1.0618(18) 0.1080(17) 0.047(7) Uiso 1 1 d . . . . .
C18 C 0.38351(19) 0.96963(15) 0.11801(14) 0.0292(4) Uani 1 1 d . . . . .
H18 H 0.422(2) 0.9106(16) 0.0896(15) 0.028(5) Uiso 1 1 d . . . . .
C19 C 0.19173(17) 0.80025(13) 0.01849(12) 0.0218(4) Uani 1 1 d . . . . .
C20 C 0.1586(2) 0.86381(15) -0.05951(14) 0.0287(4) Uani 1 1 d . . . . .
H20 H 0.128(2) 0.9285(18) -0.0459(17) 0.040(6) Uiso 1 1 d . . . . .
C21 C 0.1724(2) 0.83212(16) -0.15423(14) 0.0349(5) Uani 1 1 d . . . . .
H21 H 0.150(2) 0.8782(19) -0.2087(18) 0.048(7) Uiso 1 1 d . . . . .
C22 C 0.2202(3) 0.73861(17) -0.17269(15) 0.0414(5) Uani 1 1 d . . . . .
H22 H 0.233(2) 0.7183(19) -0.2385(19) 0.050(7) Uiso 1 1 d . . . . .
C23 C 0.2549(3) 0.67565(18) -0.09615(16) 0.0471(6) Uani 1 1 d . . . . .
H23 H 0.287(3) 0.610(2) -0.110(2) 0.067(8) Uiso 1 1 d . . . . .
C24 C 0.2415(2) 0.70675(15) -0.00082(15) 0.0340(5) Uani 1 1 d . . . . .
H24 H 0.266(2) 0.6630(18) 0.0505(17) 0.038(6) Uiso 1 1 d . . . . .
C25 C -0.00142(17) 0.86032(13) 0.15517(13) 0.0229(4) Uani 1 1 d . . . . .
C26 C -0.09794(19) 0.84280(16) 0.08003(15) 0.0310(4) Uani 1 1 d . . . . .
H26 H -0.071(2) 0.8229(16) 0.0221(16) 0.028(5) Uiso 1 1 d . . . . .
C27 C -0.2307(2) 0.85518(19) 0.09616(18) 0.0430(6) Uani 1 1 d . . . . .
H27 H -0.295(3) 0.845(2) 0.042(2) 0.066(8) Uiso 1 1 d . . . . .
C28 C -0.2675(2) 0.88548(19) 0.18626(18) 0.0434(6) Uani 1 1 d . . . . .
H28 H -0.360(2) 0.8957(18) 0.1997(17) 0.043(6) Uiso 1 1 d . . . . .
C29 C -0.1732(2) 0.90268(18) 0.26154(17) 0.0388(5) Uani 1 1 d . . . . .
H29 H -0.198(2) 0.9196(17) 0.3231(18) 0.040(6) Uiso 1 1 d . . . . .
C30 C -0.0402(2) 0.88930(16) 0.24675(15) 0.0313(4) Uani 1 1 d . . . . .
H30 H 0.028(2) 0.8983(16) 0.3002(16) 0.033(6) 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 N1 1.9254(15) . ?
Fe1 N2 1.9264(16) . ?
Fe1 P1 2.5314(9) . ?
P1 C19 1.8151(18) . ?
P1 C25 1.8223(19) . ?
P1 C13 1.8302(19) . ?
Si1 N1 1.7177(16) . ?
Si1 C2 1.868(2) . ?
Si1 C1 1.873(2) . ?
Si1 C3 1.876(2) . ?
Si2 N1 1.7213(16) . ?
Si2 C4 1.857(3) . ?
Si2 C6 1.864(3) . ?
Si2 C5 1.873(3) . ?
Si3 N2 1.7137(17) . ?
Si3 C9 1.869(3) . ?
Si3 C7 1.870(3) . ?
Si3 C8 1.875(3) . ?
Si4 N2 1.7163(17) . ?
Si4 C10 1.817(6) . ?
Si4 C11A 1.827(6) . ?
Si4 C12 1.846(3) . ?
Si4 C11 1.933(5) . ?
Si4 C10A 1.936(7) . ?
C13 C14 1.385(3) . ?
C13 C18 1.389(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.366(4) . ?
C16 C17 1.377(3) . ?
C17 C18 1.385(3) . ?
C19 C24 1.383(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.373(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.385(3) . ?
C25 C26 1.388(3) . ?
C25 C30 1.394(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.374(3) . ?
C28 C29 1.374(3) . ?
C29 C30 1.387(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
N1 Fe1 N2 135.71(7) . . ?
N1 Fe1 P1 109.08(5) . . ?
N2 Fe1 P1 115.15(5) . . ?
C19 P1 C25 106.33(9) . . ?
C19 P1 C13 101.47(9) . . ?
C25 P1 C13 105.74(9) . . ?
C19 P1 Fe1 118.18(6) . . ?
C25 P1 Fe1 105.24(6) . . ?
C13 P1 Fe1 118.77(6) . . ?
N1 Si1 C2 111.48(10) . . ?
N1 Si1 C1 113.02(10) . . ?
C2 Si1 C1 108.36(13) . . ?
N1 Si1 C3 110.38(9) . . ?
C2 Si1 C3 106.76(12) . . ?
C1 Si1 C3 106.54(12) . . ?
N1 Si2 C4 112.03(11) . . ?
N1 Si2 C6 110.93(11) . . ?
C4 Si2 C6 107.04(14) . . ?
N1 Si2 C5 111.95(10) . . ?
C4 Si2 C5 106.16(15) . . ?
C6 Si2 C5 108.47(14) . . ?
N2 Si3 C9 112.46(12) . . ?
N2 Si3 C7 109.91(11) . . ?
C9 Si3 C7 107.95(15) . . ?
N2 Si3 C8 113.26(13) . . ?
C9 Si3 C8 106.89(15) . . ?
C7 Si3 C8 106.03(15) . . ?
N2 Si4 C10 112.1(2) . . ?
N2 Si4 C11A 114.9(2) . . ?
N2 Si4 C12 114.63(14) . . ?
C10 Si4 C12 114.9(3) . . ?
C11A Si4 C12 110.3(3) . . ?
N2 Si4 C11 108.84(17) . . ?
C10 Si4 C11 107.5(3) . . ?
C12 Si4 C11 97.4(2) . . ?
N2 Si4 C10A 107.8(2) . . ?
C11A Si4 C10A 108.0(3) . . ?
C12 Si4 C10A 99.9(3) . . ?
Si1 N1 Si2 121.92(9) . . ?
Si1 N1 Fe1 118.04(9) . . ?
Si2 N1 Fe1 118.15(8) . . ?
Si3 N2 Si4 124.72(9) . . ?
Si3 N2 Fe1 117.78(9) . . ?
Si4 N2 Fe1 116.49(9) . . ?
C14 C13 C18 118.73(18) . . ?
C14 C13 P1 123.73(15) . . ?
C18 C13 P1 117.41(14) . . ?
C13 C14 C15 119.7(2) . . ?
C16 C15 C14 121.0(2) . . ?
C15 C16 C17 119.8(2) . . ?
C16 C17 C18 119.8(2) . . ?
C17 C18 C13 121.0(2) . . ?
C24 C19 C20 118.98(17) . . ?
C24 C19 P1 119.32(14) . . ?
C20 C19 P1 121.69(14) . . ?
C21 C20 C19 120.12(19) . . ?
C22 C21 C20 120.43(19) . . ?
C21 C22 C23 119.96(19) . . ?
C22 C23 C24 120.1(2) . . ?
C19 C24 C23 120.40(19) . . ?
C26 C25 C30 119.05(18) . . ?
C26 C25 P1 123.66(15) . . ?
C30 C25 P1 117.11(14) . . ?
C27 C26 C25 120.1(2) . . ?
C28 C27 C26 120.3(2) . . ?
C27 C28 C29 120.3(2) . . ?
C28 C29 C30 120.0(2) . . ?
C29 C30 C25 120.24(19) . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.056

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'From the Melt'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_P21212
_database_code_depnum_ccdc_archive 'CCDC 1902302'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H41 Fe N3 Si4'
_chemical_formula_weight         455.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   11.0457(3)
_cell_length_b                   34.2300(13)
_cell_length_c                   10.6870(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4040.7(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    23669
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.72

_exptl_crystal_description       Block
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.744
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_T_max  0.8008
_exptl_absorpt_process_details   XRED32

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            15719
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             7119
_reflns_number_gt                6171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.982

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.40(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7119
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.01712(6) 0.17117(2) 0.80996(5) 0.04687(18) Uani 1 1 d . . . . .
Si1 Si 0.24853(14) 0.13978(4) 0.67662(13) 0.0560(3) Uani 1 1 d . . . . .
Si2 Si 0.03872(14) 0.08459(3) 0.71886(12) 0.0519(3) Uani 1 1 d . . . . .
Si3 Si -0.02719(14) 0.26229(3) 0.81063(12) 0.0533(3) Uani 1 1 d . . . . .
Si4 Si -0.20652(14) 0.20755(4) 0.68641(13) 0.0560(3) Uani 1 1 d . . . . .
N1 N 0.1070(4) 0.12940(10) 0.7333(3) 0.0501(9) Uani 1 1 d . . . . .
N2 N -0.0815(4) 0.21656(10) 0.7765(3) 0.0500(9) Uani 1 1 d . . . . .
N3 N 0.0199(4) 0.16346(10) 1.0050(3) 0.0512(9) Uani 1 1 d . . . . .
C1 C 0.2771(8) 0.19336(17) 0.6744(8) 0.106(3) Uani 1 1 d . . . . .
H1A H 0.2117 0.2065 0.6288 0.159 Uiso 1 1 calc R U . . .
H1B H 0.3544 0.1986 0.6327 0.159 Uiso 1 1 calc R U . . .
H1C H 0.2801 0.2032 0.7604 0.159 Uiso 1 1 calc R U . . .
C2 C 0.2732(7) 0.1220(2) 0.5152(6) 0.089(2) Uani 1 1 d . . . . .
H2A H 0.2673 0.0934 0.5139 0.134 Uiso 1 1 calc R U . . .
H2B H 0.3538 0.1299 0.4866 0.134 Uiso 1 1 calc R U . . .
H2C H 0.2116 0.1331 0.4598 0.134 Uiso 1 1 calc R U . . .
C3 C 0.3701(7) 0.1180(3) 0.7767(9) 0.105(2) Uani 1 1 d . . . . .
H3A H 0.3591 0.1266 0.8635 0.158 Uiso 1 1 calc R U . . .
H3B H 0.4494 0.1266 0.7464 0.158 Uiso 1 1 calc R U . . .
H3C H 0.3652 0.0895 0.7728 0.158 Uiso 1 1 calc R U . . .
C4 C -0.0496(7) 0.08036(17) 0.5704(5) 0.0780(18) Uani 1 1 d . . . . .
H4A H -0.1073 0.1020 0.5647 0.117 Uiso 1 1 calc R U . . .
H4B H -0.0937 0.0555 0.5697 0.117 Uiso 1 1 calc R U . . .
H4C H 0.0059 0.0813 0.4989 0.117 Uiso 1 1 calc R U . . .
C5 C 0.1487(6) 0.04316(13) 0.7215(6) 0.0684(15) Uani 1 1 d . . . . .
H5A H 0.2033 0.0452 0.6496 0.103 Uiso 1 1 calc R U . . .
H5B H 0.1045 0.0184 0.7173 0.103 Uiso 1 1 calc R U . . .
H5C H 0.1959 0.0441 0.7991 0.103 Uiso 1 1 calc R U . . .
C6 C -0.0674(6) 0.07531(16) 0.8519(6) 0.0721(16) Uani 1 1 d . . . . .
H6A H -0.0208 0.0707 0.9286 0.108 Uiso 1 1 calc R U . . .
H6B H -0.1170 0.0523 0.8334 0.108 Uiso 1 1 calc R U . . .
H6C H -0.1201 0.0981 0.8635 0.108 Uiso 1 1 calc R U . . .
C7 C 0.1157(6) 0.25974(15) 0.9038(6) 0.0750(16) Uani 1 1 d . . . . .
H7A H 0.1028 0.2433 0.9778 0.113 Uiso 1 1 calc R U . . .
H7B H 0.1390 0.2861 0.9303 0.113 Uiso 1 1 calc R U . . .
H7C H 0.1802 0.2485 0.8523 0.113 Uiso 1 1 calc R U . . .
C8 C -0.1331(7) 0.29183(16) 0.9083(6) 0.0787(18) Uani 1 1 d . . . . .
H8A H -0.2066 0.2975 0.8603 0.118 Uiso 1 1 calc R U . . .
H8B H -0.0938 0.3164 0.9321 0.118 Uiso 1 1 calc R U . . .
H8C H -0.1544 0.2771 0.9838 0.118 Uiso 1 1 calc R U . . .
C9 C 0.0064(8) 0.29060(17) 0.6649(6) 0.0809(17) Uani 1 1 d . . . . .
H9A H 0.0599 0.2752 0.6108 0.121 Uiso 1 1 calc R U . . .
H9B H 0.0463 0.3152 0.6871 0.121 Uiso 1 1 calc R U . . .
H9C H -0.0693 0.2962 0.6206 0.121 Uiso 1 1 calc R U . . .
C10 C -0.3182(6) 0.2485(2) 0.6836(7) 0.0873(19) Uani 1 1 d . . . . .
H10A H -0.3509 0.2525 0.7679 0.131 Uiso 1 1 calc R U . . .
H10B H -0.3844 0.2420 0.6262 0.131 Uiso 1 1 calc R U . . .
H10C H -0.2781 0.2724 0.6554 0.131 Uiso 1 1 calc R U . . .
C11 C -0.1613(6) 0.1978(2) 0.5206(5) 0.0776(17) Uani 1 1 d . . . . .
H11A H -0.1300 0.2218 0.4829 0.116 Uiso 1 1 calc R U . . .
H11B H -0.2319 0.1887 0.4732 0.116 Uiso 1 1 calc R U . . .
H11C H -0.0983 0.1776 0.5189 0.116 Uiso 1 1 calc R U . . .
C12 C -0.2887(7) 0.1633(2) 0.7409(8) 0.096(2) Uani 1 1 d . . . . .
H12A H -0.2334 0.1409 0.7407 0.143 Uiso 1 1 calc R U . . .
H12B H -0.3569 0.1580 0.6847 0.143 Uiso 1 1 calc R U . . .
H12C H -0.3190 0.1676 0.8259 0.143 Uiso 1 1 calc R U . . .
C13 C 0.0977(5) 0.13886(13) 1.0614(5) 0.0533(11) Uani 1 1 d . . . . .
H13 H 0.1521 0.1242 1.0112 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1011(5) 0.13421(14) 1.1890(5) 0.0598(12) Uani 1 1 d . . . . .
H14 H 0.1578 0.1169 1.2263 0.072 Uiso 1 1 calc R U . . .
C15 C 0.0221(6) 0.15483(15) 1.2615(5) 0.0638(14) Uani 1 1 d . . . . .
H15 H 0.0231 0.1519 1.3499 0.077 Uiso 1 1 calc R U . . .
C16 C -0.0598(5) 0.18011(15) 1.2051(5) 0.0620(13) Uani 1 1 d . . . . .
H16 H -0.1160 0.1946 1.2538 0.074 Uiso 1 1 calc R U . . .
C17 C -0.0572(5) 0.18355(13) 1.0772(5) 0.0545(12) Uani 1 1 d . . . . .
H17 H -0.1126 0.2009 1.0381 0.065 Uiso 1 1 calc R U . . .
Fe2 Fe 0.5000 0.0000 0.11731(8) 0.0461(2) Uani 1 2 d S T P . .
Si5 Si 0.75932(13) 0.01517(3) 0.21233(11) 0.0472(3) Uani 1 1 d . . . . .
Si6 Si 0.58460(13) 0.08296(3) 0.21296(13) 0.0513(3) Uani 1 1 d . . . . .
N4 N 0.6212(4) 0.03570(10) 0.1762(4) 0.0471(8) Uani 1 1 d . . . . .
N5 N 0.5000 0.0000 -0.0806(5) 0.0604(14) Uani 1 2 d S T P . .
C18 C 0.8840(5) 0.05147(15) 0.2296(5) 0.0614(12) Uani 1 1 d . . . . .
H18A H 0.8976 0.0646 0.1494 0.092 Uiso 1 1 calc R U . . .
H18B H 0.9583 0.0380 0.2554 0.092 Uiso 1 1 calc R U . . .
H18C H 0.8617 0.0708 0.2931 0.092 Uiso 1 1 calc R U . . .
C19 C 0.8072(5) -0.01853(15) 0.0831(5) 0.0596(12) Uani 1 1 d . . . . .
H19A H 0.7403 -0.0362 0.0624 0.089 Uiso 1 1 calc R U . . .
H19B H 0.8774 -0.0338 0.1103 0.089 Uiso 1 1 calc R U . . .
H19C H 0.8289 -0.0032 0.0090 0.089 Uiso 1 1 calc R U . . .
C20 C 0.7532(6) -0.01166(15) 0.3643(5) 0.0656(14) Uani 1 1 d . . . . .
H20A H 0.7401 0.0070 0.4326 0.098 Uiso 1 1 calc R U . . .
H20B H 0.8298 -0.0255 0.3777 0.098 Uiso 1 1 calc R U . . .
H20C H 0.6866 -0.0305 0.3624 0.098 Uiso 1 1 calc R U . . .
C21 C 0.6727(6) 0.11877(15) 0.1190(7) 0.0796(18) Uani 1 1 d . . . . .
H21A H 0.7578 0.1180 0.1447 0.119 Uiso 1 1 calc R U . . .
H21B H 0.6402 0.1451 0.1326 0.119 Uiso 1 1 calc R U . . .
H21C H 0.6665 0.1121 0.0300 0.119 Uiso 1 1 calc R U . . .
C22 C 0.4223(5) 0.09362(14) 0.1762(6) 0.0678(14) Uani 1 1 d . . . . .
H22A H 0.4093 0.0915 0.0858 0.102 Uiso 1 1 calc R U . . .
H22B H 0.4023 0.1201 0.2039 0.102 Uiso 1 1 calc R U . . .
H22C H 0.3704 0.0748 0.2197 0.102 Uiso 1 1 calc R U . . .
C23 C 0.6054(7) 0.09323(16) 0.3835(6) 0.0745(16) Uani 1 1 d . . . . .
H23A H 0.5509 0.0766 0.4323 0.112 Uiso 1 1 calc R U . . .
H23B H 0.5869 0.1207 0.4003 0.112 Uiso 1 1 calc R U . . .
H23C H 0.6894 0.0878 0.4073 0.112 Uiso 1 1 calc R U . . .
C24 C 0.5734(6) 0.02400(18) -0.1451(6) 0.0733(16) Uani 1 1 d . . . . .
H24 H 0.6263 0.0410 -0.1008 0.088 Uiso 1 1 calc R U . . .
C25 C 0.5739(7) 0.0246(2) -0.2741(6) 0.089(2) Uani 1 1 d . . . . .
H25 H 0.6256 0.0421 -0.3179 0.107 Uiso 1 1 calc R U . . .
C26 C 0.5000 0.0000 -0.3381(8) 0.101(4) Uani 1 2 d S T P . .
H26 H 0.5000 0.0000 -0.4270 0.121 Uiso 1 2 calc R U P . .


_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 N1 1.924(4) . ?
Fe1 N2 1.931(4) . ?
Fe1 N3 2.101(4) . ?
Si1 N1 1.714(4) . ?
Si1 C2 1.850(6) . ?
Si1 C1 1.861(6) . ?
Si1 C3 1.871(8) . ?
Si2 N1 1.716(4) . ?
Si2 C5 1.867(5) . ?
Si2 C4 1.868(6) . ?
Si2 C6 1.870(6) . ?
Si3 N2 1.715(4) . ?
Si3 C8 1.866(6) . ?
Si3 C7 1.868(6) . ?
Si3 C9 1.871(6) . ?
Si4 N2 1.712(4) . ?
Si4 C12 1.861(7) . ?
Si4 C10 1.867(6) . ?
Si4 C11 1.871(6) . ?
N3 C17 1.340(6) . ?
N3 C13 1.345(6) . ?
C13 C14 1.374(7) . ?
C14 C15 1.364(8) . ?
C15 C16 1.389(8) . ?
C16 C17 1.373(7) . ?
Fe2 N4 1.918(4) . ?
Fe2 N4 1.918(4) 2_655 ?
Fe2 N5 2.115(6) . ?
Si5 N4 1.724(4) . ?
Si5 C18 1.864(5) . ?
Si5 C20 1.867(5) . ?
Si5 C19 1.876(5) . ?
Si6 N4 1.713(3) . ?
Si6 C21 1.860(6) . ?
Si6 C23 1.870(6) . ?
Si6 C22 1.871(6) . ?
N5 C24 1.345(7) 2_655 ?
N5 C24 1.345(7) . ?
C24 C25 1.378(9) . ?
C25 C26 1.357(9) . ?
C26 C25 1.358(9) 2_655 ?

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
N1 Fe1 N2 144.14(16) . . ?
N1 Fe1 N3 108.75(16) . . ?
N2 Fe1 N3 107.03(15) . . ?
N1 Si1 C2 113.3(3) . . ?
N1 Si1 C1 111.3(3) . . ?
C2 Si1 C1 106.7(3) . . ?
N1 Si1 C3 111.7(3) . . ?
C2 Si1 C3 107.2(4) . . ?
C1 Si1 C3 106.1(4) . . ?
N1 Si2 C5 113.1(3) . . ?
N1 Si2 C4 112.0(2) . . ?
C5 Si2 C4 107.1(3) . . ?
N1 Si2 C6 111.0(2) . . ?
C5 Si2 C6 105.5(3) . . ?
C4 Si2 C6 107.8(3) . . ?
N2 Si3 C8 113.2(3) . . ?
N2 Si3 C7 111.5(2) . . ?
C8 Si3 C7 104.9(3) . . ?
N2 Si3 C9 111.4(2) . . ?
C8 Si3 C9 108.0(3) . . ?
C7 Si3 C9 107.5(3) . . ?
N2 Si4 C12 111.4(3) . . ?
N2 Si4 C10 114.0(3) . . ?
C12 Si4 C10 107.1(4) . . ?
N2 Si4 C11 110.5(3) . . ?
C12 Si4 C11 106.3(4) . . ?
C10 Si4 C11 107.2(3) . . ?
Si1 N1 Si2 123.7(2) . . ?
Si1 N1 Fe1 117.8(2) . . ?
Si2 N1 Fe1 118.4(2) . . ?
Si4 N2 Si3 124.5(2) . . ?
Si4 N2 Fe1 114.46(19) . . ?
Si3 N2 Fe1 119.8(2) . . ?
C17 N3 C13 118.0(4) . . ?
C17 N3 Fe1 119.9(3) . . ?
C13 N3 Fe1 122.2(3) . . ?
N3 C13 C14 122.4(5) . . ?
C15 C14 C13 119.1(5) . . ?
C14 C15 C16 119.5(5) . . ?
C17 C16 C15 118.2(5) . . ?
N3 C17 C16 122.9(5) . . ?
N4 Fe2 N4 141.7(2) . 2_655 ?
N4 Fe2 N5 109.14(11) . . ?
N4 Fe2 N5 109.14(11) 2_655 . ?
N4 Si5 C18 113.9(2) . . ?
N4 Si5 C20 111.3(2) . . ?
C18 Si5 C20 105.6(3) . . ?
N4 Si5 C19 109.6(2) . . ?
C18 Si5 C19 105.9(2) . . ?
C20 Si5 C19 110.4(2) . . ?
N4 Si6 C21 112.0(2) . . ?
N4 Si6 C23 111.8(2) . . ?
C21 Si6 C23 109.8(3) . . ?
N4 Si6 C22 111.2(2) . . ?
C21 Si6 C22 105.0(3) . . ?
C23 Si6 C22 106.6(3) . . ?
Si6 N4 Si5 122.8(2) . . ?
Si6 N4 Fe2 120.8(2) . . ?
Si5 N4 Fe2 115.57(18) . . ?
C24 N5 C24 118.3(7) 2_655 . ?
C24 N5 Fe2 120.9(4) 2_655 . ?
C24 N5 Fe2 120.8(4) . . ?
N5 C24 C25 121.6(7) . . ?
C26 C25 C24 119.5(8) . . ?
C25 C26 C25 119.5(8) . 2_655 ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.073

_shelxl_version_number           2014-3


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 1902304'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_p21c                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: disordered methyl groups
;
# Added during the CSD deposition process: Monday 11 March 2019 09:06 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H51 Fe N2 O P Si4'
_chemical_formula_weight         654.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.179(2)
_cell_length_b                   15.406(3)
_cell_length_c                   20.294(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.63(3)
_cell_angle_gamma                90
_cell_volume                     3782.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    28243
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      27.19

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_T_max  0.9238
_exptl_absorpt_process_details   XRED-32

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            37719
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         26.845
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8018
_reflns_number_gt                5508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8018
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26976(3) 0.59331(2) 0.23465(2) 0.02725(10) Uani 1 1 d . . . . .
P1 P 0.03368(5) 0.68429(4) 0.27624(3) 0.02824(14) Uani 1 1 d . . . . .
Si1 Si 0.33017(6) 0.51311(5) 0.37683(4) 0.03781(18) Uani 1 1 d . . . . .
Si2 Si 0.49990(6) 0.61856(7) 0.31419(4) 0.0516(2) Uani 1 1 d . . . . .
Si3 Si 0.28490(6) 0.67646(5) 0.09249(4) 0.03965(19) Uani 1 1 d . . . . .
Si4 Si 0.27689(12) 0.48273(7) 0.10920(5) 0.0753(3) Uani 1 1 d . . . . .
O1 O 0.12067(14) 0.62349(12) 0.25685(9) 0.0373(4) Uani 1 1 d . . . . .
N1 N 0.36942(17) 0.57698(15) 0.31471(10) 0.0364(5) Uani 1 1 d . . . . .
N2 N 0.27842(18) 0.58566(14) 0.14031(10) 0.0358(5) Uani 1 1 d . . . . .
C1 C 0.1983(3) 0.4542(2) 0.35087(16) 0.0515(8) Uani 1 1 d . . . . .
H1A H 0.1382 0.4963 0.3411 0.077 Uiso 1 1 calc R U . . .
H1B H 0.1812 0.4157 0.3868 0.077 Uiso 1 1 calc R U . . .
H1C H 0.2061 0.4197 0.3111 0.077 Uiso 1 1 calc R U . . .
C2 C 0.3059(3) 0.5792(3) 0.45123(17) 0.0665(10) Uani 1 1 d . . . . .
H2A H 0.3706 0.6158 0.4642 0.100 Uiso 1 1 calc R U . . .
H2B H 0.2938 0.5404 0.4880 0.100 Uiso 1 1 calc R U . . .
H2C H 0.2407 0.6160 0.4404 0.100 Uiso 1 1 calc R U . . .
C3 C 0.4342(3) 0.4271(2) 0.4033(2) 0.0704(11) Uani 1 1 d . . . . .
H3A H 0.4471 0.3915 0.3649 0.106 Uiso 1 1 calc R U . . .
H3B H 0.4063 0.3902 0.4371 0.106 Uiso 1 1 calc R U . . .
H3C H 0.5037 0.4543 0.4218 0.106 Uiso 1 1 calc R U . . .
C4 C 0.5705(3) 0.6464(4) 0.3981(2) 0.0936(16) Uani 1 1 d . . . . .
H4A H 0.5289 0.6922 0.4179 0.140 Uiso 1 1 calc R U . . .
H4B H 0.6455 0.6670 0.3941 0.140 Uiso 1 1 calc R U . . .
H4C H 0.5740 0.5948 0.4265 0.140 Uiso 1 1 calc R U . . .
C5 C 0.5895(3) 0.5439(3) 0.2723(3) 0.1043(17) Uani 1 1 d . . . . .
H5A H 0.5964 0.4886 0.2962 0.156 Uiso 1 1 calc R U . . .
H5B H 0.6628 0.5700 0.2720 0.156 Uiso 1 1 calc R U . . .
H5C H 0.5565 0.5338 0.2266 0.156 Uiso 1 1 calc R U . . .
C6 C 0.4938(3) 0.7230(3) 0.2662(2) 0.0692(10) Uani 1 1 d . . . . .
H6A H 0.4669 0.7115 0.2197 0.104 Uiso 1 1 calc R U . . .
H6B H 0.5679 0.7486 0.2691 0.104 Uiso 1 1 calc R U . . .
H6C H 0.4435 0.7634 0.2849 0.104 Uiso 1 1 calc R U . . .
C7 C 0.1855(3) 0.6727(3) 0.01522(17) 0.0723(11) Uani 1 1 d . . . . .
H7A H 0.2047 0.6244 -0.0127 0.108 Uiso 1 1 calc R U . . .
H7B H 0.1892 0.7274 -0.0091 0.108 Uiso 1 1 calc R U . . .
H7C H 0.1103 0.6645 0.0269 0.108 Uiso 1 1 calc R U . . .
C8 C 0.2483(3) 0.7767(2) 0.13628(18) 0.0594(9) Uani 1 1 d . . . . .
H8A H 0.1709 0.7737 0.1449 0.089 Uiso 1 1 calc R U . . .
H8B H 0.2588 0.8275 0.1086 0.089 Uiso 1 1 calc R U . . .
H8C H 0.2960 0.7819 0.1784 0.089 Uiso 1 1 calc R U . . .
C9 C 0.4258(3) 0.6938(2) 0.06601(19) 0.0627(9) Uani 1 1 d . . . . .
H9A H 0.4817 0.6887 0.1046 0.094 Uiso 1 1 calc R U . . .
H9B H 0.4297 0.7518 0.0466 0.094 Uiso 1 1 calc R U . . .
H9C H 0.4396 0.6500 0.0329 0.094 Uiso 1 1 calc R U . . .
C10 C 0.2979(5) 0.4009(2) 0.1753(3) 0.1013(18) Uani 1 1 d . . . . .
H10A H 0.3704 0.4096 0.2009 0.152 Uiso 1 1 calc R U . . .
H10B H 0.2945 0.3427 0.1556 0.152 Uiso 1 1 calc R U . . .
H10C H 0.2400 0.4067 0.2048 0.152 Uiso 1 1 calc R U . . .
C11 C 0.1320(5) 0.4532(4) 0.0656(3) 0.130(2) Uani 1 1 d . . . . .
H11A H 0.0755 0.4715 0.0933 0.196 Uiso 1 1 calc R U . . .
H11B H 0.1273 0.3903 0.0586 0.196 Uiso 1 1 calc R U . . .
H11C H 0.1199 0.4829 0.0226 0.196 Uiso 1 1 calc R U . . .
C12 C 0.3655(6) 0.4639(4) 0.0456(4) 0.0629(15) Uiso 0.6 1 d . . P A 3
H12A H 0.3409 0.4996 0.0067 0.094 Uiso 0.6 1 calc R U P A 3
H12B H 0.3623 0.4025 0.0330 0.094 Uiso 0.6 1 calc R U P A 3
H12C H 0.4417 0.4794 0.0624 0.094 Uiso 0.6 1 calc R U P A 3
C12A C 0.312(2) 0.4791(17) 0.0183(14) 0.0629(15) Uiso 0.15 1 d . . P A 1
H12D H 0.2607 0.5162 -0.0096 0.094 Uiso 0.15 1 calc R U P A 1
H12E H 0.3064 0.4193 0.0019 0.094 Uiso 0.15 1 calc R U P A 1
H12F H 0.3881 0.5001 0.0168 0.094 Uiso 0.15 1 calc R U P A 1
C12B C 0.4183(14) 0.4593(10) 0.0709(8) 0.0629(15) Uiso 0.25 1 d . . P A 2
H12G H 0.4204 0.4938 0.0305 0.094 Uiso 0.25 1 calc R U P A 2
H12H H 0.4226 0.3975 0.0601 0.094 Uiso 0.25 1 calc R U P A 2
H12I H 0.4810 0.4751 0.1034 0.094 Uiso 0.25 1 calc R U P A 2
C13 C 0.0901(2) 0.78934(17) 0.29620(12) 0.0331(5) Uani 1 1 d . . . . .
C14 C 0.2013(2) 0.7960(2) 0.32087(15) 0.0442(7) Uani 1 1 d . . . . .
H14 H 0.2469 0.7458 0.3257 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2443(3) 0.8772(2) 0.33826(17) 0.0568(8) Uani 1 1 d . . . . .
H15 H 0.3204 0.8825 0.3544 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1796(3) 0.9494(2) 0.33262(17) 0.0579(9) Uani 1 1 d . . . . .
H16 H 0.2102 1.0045 0.3453 0.070 Uiso 1 1 calc R U . . .
C17 C 0.0703(3) 0.9427(2) 0.30861(19) 0.0613(9) Uani 1 1 d . . . . .
H17 H 0.0250 0.9930 0.3048 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0255(3) 0.86288(19) 0.28992(16) 0.0484(7) Uani 1 1 d . . . . .
H18 H -0.0502 0.8587 0.2726 0.058 Uiso 1 1 calc R U . . .
C19 C -0.0751(2) 0.69284(15) 0.20919(12) 0.0310(5) Uani 1 1 d . . . . .
C20 C -0.1827(2) 0.71435(19) 0.21846(14) 0.0402(6) Uani 1 1 d . . . . .
H20 H -0.2015 0.7248 0.2619 0.048 Uiso 1 1 calc R U . . .
C21 C -0.2629(2) 0.7206(2) 0.16453(16) 0.0510(8) Uani 1 1 d . . . . .
H21 H -0.3364 0.7364 0.1709 0.061 Uiso 1 1 calc R U . . .
C22 C -0.2363(3) 0.7041(2) 0.10213(16) 0.0549(8) Uani 1 1 d . . . . .
H22 H -0.2917 0.7082 0.0652 0.066 Uiso 1 1 calc R U . . .
C23 C -0.1304(3) 0.6817(2) 0.09222(15) 0.0563(8) Uani 1 1 d . . . . .
H23 H -0.1129 0.6704 0.0486 0.068 Uiso 1 1 calc R U . . .
C24 C -0.0489(2) 0.6755(2) 0.14568(14) 0.0425(6) Uani 1 1 d . . . . .
H24 H 0.0244 0.6596 0.1389 0.051 Uiso 1 1 calc R U . . .
C25 C -0.0258(2) 0.64584(16) 0.34770(12) 0.0312(5) Uani 1 1 d . . . . .
C26 C -0.0850(3) 0.5686(2) 0.34363(16) 0.0525(8) Uani 1 1 d . . . . .
H26 H -0.0994 0.5396 0.3022 0.063 Uiso 1 1 calc R U . . .
C27 C -0.1229(3) 0.5340(2) 0.39904(18) 0.0626(9) Uani 1 1 d . . . . .
H27 H -0.1631 0.4810 0.3958 0.075 Uiso 1 1 calc R U . . .
C28 C -0.1033(3) 0.5750(3) 0.45870(18) 0.0646(10) Uani 1 1 d . . . . .
H28 H -0.1300 0.5510 0.4969 0.078 Uiso 1 1 calc R U . . .
C29 C -0.0453(4) 0.6509(3) 0.46314(18) 0.0743(12) Uani 1 1 d . . . . .
H29 H -0.0308 0.6792 0.5048 0.089 Uiso 1 1 calc R U . . .
C30 C -0.0072(3) 0.6872(2) 0.40771(15) 0.0538(8) Uani 1 1 d . . . . .
H30 H 0.0317 0.7407 0.4113 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.929(2) . ?
Fe1 N2 1.933(2) . ?
Fe1 O1 1.9762(18) . ?
P1 O1 1.5003(18) . ?
P1 C13 1.786(3) . ?
P1 C19 1.791(3) . ?
P1 C25 1.795(3) . ?
Si1 N1 1.710(2) . ?
Si1 C1 1.867(3) . ?
Si1 C3 1.869(3) . ?
Si1 C2 1.873(3) . ?
Si2 N1 1.715(2) . ?
Si2 C5 1.857(4) . ?
Si2 C4 1.867(4) . ?
Si2 C6 1.877(4) . ?
Si3 N2 1.710(2) . ?
Si3 C8 1.862(3) . ?
Si3 C7 1.868(3) . ?
Si3 C9 1.876(3) . ?
Si4 N2 1.706(2) . ?
Si4 C12 1.799(6) . ?
Si4 C10 1.838(5) . ?
Si4 C11 1.935(6) . ?
Si4 C12A 1.94(3) . ?
Si4 C12B 2.002(15) . ?
C13 C18 1.376(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.361(5) . ?
C16 C17 1.368(5) . ?
C17 C18 1.380(4) . ?
C19 C20 1.386(4) . ?
C19 C24 1.389(4) . ?
C20 C21 1.384(4) . ?
C21 C22 1.367(5) . ?
C22 C23 1.373(5) . ?
C23 C24 1.387(4) . ?
C25 C30 1.370(4) . ?
C25 C26 1.389(4) . ?
C26 C27 1.372(4) . ?
C27 C28 1.362(5) . ?
C28 C29 1.363(5) . ?
C29 C30 1.383(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
N1 Fe1 N2 136.48(9) . . ?
N1 Fe1 O1 110.12(9) . . ?
N2 Fe1 O1 113.38(9) . . ?
O1 P1 C13 111.14(11) . . ?
O1 P1 C19 109.22(11) . . ?
C13 P1 C19 109.69(12) . . ?
O1 P1 C25 111.65(11) . . ?
C13 P1 C25 107.24(12) . . ?
C19 P1 C25 107.83(12) . . ?
N1 Si1 C1 112.10(12) . . ?
N1 Si1 C3 112.45(16) . . ?
C1 Si1 C3 105.61(16) . . ?
N1 Si1 C2 111.40(14) . . ?
C1 Si1 C2 106.32(17) . . ?
C3 Si1 C2 108.60(19) . . ?
N1 Si2 C5 111.43(18) . . ?
N1 Si2 C4 114.18(16) . . ?
C5 Si2 C4 109.1(3) . . ?
N1 Si2 C6 110.01(14) . . ?
C5 Si2 C6 106.5(2) . . ?
C4 Si2 C6 105.2(2) . . ?
N2 Si3 C8 112.26(13) . . ?
N2 Si3 C7 112.54(15) . . ?
C8 Si3 C7 104.98(18) . . ?
N2 Si3 C9 112.52(15) . . ?
C8 Si3 C9 107.20(17) . . ?
C7 Si3 C9 106.84(18) . . ?
N2 Si4 C12 115.7(2) . . ?
N2 Si4 C10 111.89(17) . . ?
C12 Si4 C10 111.6(3) . . ?
N2 Si4 C11 111.0(2) . . ?
C12 Si4 C11 103.0(3) . . ?
C10 Si4 C11 102.5(3) . . ?
N2 Si4 C12A 112.6(8) . . ?
C10 Si4 C12A 130.2(8) . . ?
C11 Si4 C12A 81.4(8) . . ?
N2 Si4 C12B 109.8(5) . . ?
C10 Si4 C12B 96.1(5) . . ?
C11 Si4 C12B 124.0(5) . . ?
P1 O1 Fe1 154.41(12) . . ?
Si1 N1 Si2 123.89(13) . . ?
Si1 N1 Fe1 119.58(12) . . ?
Si2 N1 Fe1 116.08(12) . . ?
Si4 N2 Si3 123.35(13) . . ?
Si4 N2 Fe1 115.07(12) . . ?
Si3 N2 Fe1 121.58(12) . . ?
C18 C13 C14 119.6(3) . . ?
C18 C13 P1 121.6(2) . . ?
C14 C13 P1 118.7(2) . . ?
C15 C14 C13 118.8(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 119.9(3) . . ?
C16 C17 C18 120.2(3) . . ?
C13 C18 C17 120.3(3) . . ?
C20 C19 C24 119.6(2) . . ?
C20 C19 P1 122.9(2) . . ?
C24 C19 P1 117.5(2) . . ?
C21 C20 C19 120.1(3) . . ?
C22 C21 C20 119.9(3) . . ?
C21 C22 C23 120.7(3) . . ?
C22 C23 C24 120.2(3) . . ?
C23 C24 C19 119.5(3) . . ?
C30 C25 C26 118.9(3) . . ?
C30 C25 P1 121.6(2) . . ?
C26 C25 P1 119.3(2) . . ?
C27 C26 C25 120.4(3) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 C29 119.5(3) . . ?
C28 C29 C30 120.9(3) . . ?
C25 C30 C29 119.9(3) . . ?

_refine_diff_density_max         1.315
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.061

_shelxl_version_number           2014-3


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_pna21
_database_code_depnum_ccdc_archive 'CCDC 1902303'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_pna21               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: disordered methyl groups
;
_vrf_STRVA01_pna21               
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: refinement as racemic twin
;
# Added during the CSD deposition process: Monday 11 March 2019 09:06 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H45 Fe N2 P Si4'
_chemical_formula_weight         452.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   18.316(4)
_cell_length_b                   10.599(2)
_cell_length_c                   14.313(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2778.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    10266
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.99

_exptl_crystal_description       column
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.774
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_process_details   XRED-32

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            15898
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         26.768
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5717
_reflns_number_gt                3748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.46(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5717
_refine_ls_number_parameters     224
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25005(5) 0.09939(5) 0.65209(15) 0.03406(14) Uani 1 1 d . . . . .
P1 P 0.24680(11) 0.33279(9) 0.6552(3) 0.0409(3) Uani 1 1 d . . . . .
Si1 Si 0.38752(11) -0.02562(15) 0.56629(15) 0.0479(5) Uani 1 1 d . . . . .
Si2 Si 0.39003(12) 0.05128(16) 0.77081(13) 0.0451(6) Uani 1 1 d . . . . .
Si3 Si 0.10959(11) 0.04317(13) 0.53476(13) 0.0394(5) Uani 1 1 d . . . . .
Si4 Si 0.12012(13) -0.0616(2) 0.72984(18) 0.0655(7) Uani 1 1 d . . . . .
N1 N 0.3496(3) 0.0438(4) 0.6640(5) 0.0388(14) Uani 1 1 d . . . . .
N2 N 0.1527(3) 0.0272(4) 0.6408(5) 0.0409(15) Uani 1 1 d . . . . .
C1 C 0.4867(4) -0.0641(8) 0.5770(8) 0.078(3) Uani 1 1 d . . . . .
H1A H 0.5155 0.0134 0.5715 0.117 Uiso 1 1 calc R U . . .
H1B H 0.5006 -0.1228 0.5272 0.117 Uiso 1 1 calc R U . . .
H1C H 0.4959 -0.1033 0.6379 0.117 Uiso 1 1 calc R U . . .
C2 C 0.3821(4) 0.0823(7) 0.4628(5) 0.0535(17) Uani 1 1 d . . . . .
H2A H 0.3310 0.1041 0.4507 0.080 Uiso 1 1 calc R U . . .
H2B H 0.4027 0.0399 0.4079 0.080 Uiso 1 1 calc R U . . .
H2C H 0.4099 0.1594 0.4757 0.080 Uiso 1 1 calc R U . . .
C3 C 0.3382(5) -0.1752(6) 0.5376(7) 0.084(3) Uani 1 1 d . . . . .
H3A H 0.3451 -0.2362 0.5884 0.126 Uiso 1 1 calc R U . . .
H3B H 0.3576 -0.2103 0.4794 0.126 Uiso 1 1 calc R U . . .
H3C H 0.2860 -0.1576 0.5302 0.126 Uiso 1 1 calc R U . . .
C4 C 0.4786(4) 0.1368(8) 0.7732(7) 0.070(2) Uani 1 1 d . . . . .
H4A H 0.5161 0.0856 0.7424 0.105 Uiso 1 1 calc R U . . .
H4B H 0.4929 0.1525 0.8381 0.105 Uiso 1 1 calc R U . . .
H4C H 0.4736 0.2174 0.7403 0.105 Uiso 1 1 calc R U . . .
C5 C 0.4056(6) -0.1099(7) 0.8219(7) 0.093(3) Uani 1 1 d . . . . .
H5A H 0.3586 -0.1527 0.8301 0.140 Uiso 1 1 calc R U . . .
H5B H 0.4299 -0.1017 0.8826 0.140 Uiso 1 1 calc R U . . .
H5C H 0.4365 -0.1593 0.7796 0.140 Uiso 1 1 calc R U . . .
C6 C 0.3299(4) 0.1382(7) 0.8552(6) 0.064(2) Uani 1 1 d . . . . .
H6A H 0.3277 0.2275 0.8378 0.095 Uiso 1 1 calc R U . . .
H6B H 0.3498 0.1302 0.9184 0.095 Uiso 1 1 calc R U . . .
H6C H 0.2806 0.1021 0.8535 0.095 Uiso 1 1 calc R U . . .
C7 C 0.1751(4) 0.0906(6) 0.4423(6) 0.0571(19) Uani 1 1 d . . . . .
H7A H 0.2048 0.1612 0.4646 0.086 Uiso 1 1 calc R U . . .
H7B H 0.1481 0.1164 0.3863 0.086 Uiso 1 1 calc R U . . .
H7C H 0.2069 0.0191 0.4271 0.086 Uiso 1 1 calc R U . . .
C8 C 0.0355(4) 0.1641(7) 0.5388(6) 0.063(2) Uani 1 1 d . . . . .
H8A H 0.0007 0.1423 0.5882 0.094 Uiso 1 1 calc R U . . .
H8B H 0.0102 0.1664 0.4785 0.094 Uiso 1 1 calc R U . . .
H8C H 0.0568 0.2471 0.5518 0.094 Uiso 1 1 calc R U . . .
C9 C 0.0657(5) -0.1054(7) 0.4926(7) 0.080(3) Uani 1 1 d . . . . .
H9A H 0.1001 -0.1757 0.4991 0.120 Uiso 1 1 calc R U . . .
H9B H 0.0520 -0.0959 0.4268 0.120 Uiso 1 1 calc R U . . .
H9C H 0.0219 -0.1226 0.5298 0.120 Uiso 1 1 calc R U . . .
C10 C 0.0183(4) -0.0699(8) 0.7325(8) 0.076(3) Uani 1 1 d . . . . .
H10A H -0.0020 0.0121 0.7145 0.114 Uiso 1 1 calc R U . . .
H10B H 0.0020 -0.0914 0.7957 0.114 Uiso 1 1 calc R U . . .
H10C H 0.0015 -0.1346 0.6886 0.114 Uiso 1 1 calc R U . . .
C11 C 0.1473(6) -0.2372(9) 0.7073(8) 0.083(3) Uiso 0.75 1 d . . P A 1
H11A H 0.1276 -0.2645 0.6469 0.125 Uiso 0.75 1 calc R U P A 1
H11B H 0.1273 -0.2905 0.7571 0.125 Uiso 0.75 1 calc R U P A 1
H11C H 0.2006 -0.2448 0.7066 0.125 Uiso 0.75 1 calc R U P A 1
C11A C 0.1746(17) -0.178(2) 0.772(2) 0.056(7) Uiso 0.25 1 d . . P A 2
H11D H 0.2016 -0.2162 0.7199 0.084 Uiso 0.25 1 calc R U P A 2
H11E H 0.1445 -0.2420 0.8023 0.084 Uiso 0.25 1 calc R U P A 2
H11F H 0.2091 -0.1422 0.8168 0.084 Uiso 0.25 1 calc R U P A 2
C12 C 0.1590(8) -0.0327(13) 0.8418(9) 0.082(4) Uiso 0.6 1 d . . P A 1
H12A H 0.2118 -0.0469 0.8392 0.123 Uiso 0.6 1 calc R U P A 1
H12B H 0.1372 -0.0901 0.8877 0.123 Uiso 0.6 1 calc R U P A 1
H12C H 0.1494 0.0548 0.8603 0.123 Uiso 0.6 1 calc R U P A 1
C12A C 0.1214(14) 0.0677(19) 0.8411(19) 0.074(6) Uiso 0.4 1 d . . P A 2
H12D H 0.1614 0.1278 0.8321 0.111 Uiso 0.4 1 calc R U P A 2
H12E H 0.1285 0.0222 0.9000 0.111 Uiso 0.4 1 calc R U P A 2
H12F H 0.0749 0.1132 0.8431 0.111 Uiso 0.4 1 calc R U P A 2
C13 C 0.3347(3) 0.4070(6) 0.6661(8) 0.085(2) Uani 1 1 d . . . . .
H13A H 0.3581 0.3793 0.7242 0.127 Uiso 1 1 calc R U . . .
H13B H 0.3286 0.4989 0.6673 0.127 Uiso 1 1 calc R U . . .
H13C H 0.3654 0.3833 0.6129 0.127 Uiso 1 1 calc R U . . .
C14 C 0.1951(4) 0.3973(6) 0.7535(6) 0.077(2) Uani 1 1 d . . . . .
H14A H 0.1441 0.3694 0.7493 0.116 Uiso 1 1 calc R U . . .
H14B H 0.1970 0.4896 0.7516 0.116 Uiso 1 1 calc R U . . .
H14C H 0.2163 0.3673 0.8122 0.116 Uiso 1 1 calc R U . . .
C15 C 0.2069(6) 0.4156(6) 0.5588(6) 0.089(3) Uani 1 1 d . . . . .
H15A H 0.2372 0.4038 0.5031 0.134 Uiso 1 1 calc R U . . .
H15B H 0.2038 0.5057 0.5737 0.134 Uiso 1 1 calc R U . . .
H15C H 0.1577 0.3826 0.5470 0.134 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.923(5) . ?
Fe1 N2 1.946(5) . ?
Fe1 P1 2.4748(12) . ?
P1 C15 1.791(8) . ?
P1 C13 1.800(6) . ?
P1 C14 1.829(8) . ?
Si1 N1 1.727(7) . ?
Si1 C1 1.867(8) . ?
Si1 C3 1.871(7) . ?
Si1 C2 1.874(8) . ?
Si2 N1 1.700(7) . ?
Si2 C4 1.859(7) . ?
Si2 C6 1.877(8) . ?
Si2 C5 1.880(7) . ?
Si3 N2 1.719(7) . ?
Si3 C7 1.856(8) . ?
Si3 C8 1.867(7) . ?
Si3 C9 1.868(7) . ?
Si4 C11A 1.69(3) . ?
Si4 N2 1.694(7) . ?
Si4 C12 1.781(13) . ?
Si4 C10 1.867(8) . ?
Si4 C11 1.953(10) . ?
Si4 C12A 2.10(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
N1 Fe1 N2 139.03(16) . . ?
N1 Fe1 P1 109.11(15) . . ?
N2 Fe1 P1 111.85(15) . . ?
C15 P1 C13 102.6(4) . . ?
C15 P1 C14 101.4(4) . . ?
C13 P1 C14 103.5(4) . . ?
C15 P1 Fe1 119.1(3) . . ?
C13 P1 Fe1 114.7(2) . . ?
C14 P1 Fe1 113.6(3) . . ?
N1 Si1 C1 114.7(4) . . ?
N1 Si1 C3 110.1(3) . . ?
C1 Si1 C3 107.6(4) . . ?
N1 Si1 C2 111.0(3) . . ?
C1 Si1 C2 104.4(4) . . ?
C3 Si1 C2 108.6(4) . . ?
N1 Si2 C4 114.8(4) . . ?
N1 Si2 C6 110.2(3) . . ?
C4 Si2 C6 105.2(4) . . ?
N1 Si2 C5 111.9(4) . . ?
C4 Si2 C5 107.6(4) . . ?
C6 Si2 C5 106.5(4) . . ?
N2 Si3 C7 111.0(3) . . ?
N2 Si3 C8 112.0(3) . . ?
C7 Si3 C8 107.8(3) . . ?
N2 Si3 C9 113.6(3) . . ?
C7 Si3 C9 106.0(4) . . ?
C8 Si3 C9 106.0(4) . . ?
C11A Si4 N2 117.5(11) . . ?
N2 Si4 C12 116.2(5) . . ?
C11A Si4 C10 123.2(11) . . ?
N2 Si4 C10 113.2(4) . . ?
C12 Si4 C10 112.9(6) . . ?
N2 Si4 C11 108.4(4) . . ?
C12 Si4 C11 102.2(5) . . ?
C10 Si4 C11 102.3(4) . . ?
C11A Si4 C12A 101.5(12) . . ?
N2 Si4 C12A 101.8(7) . . ?
C10 Si4 C12A 91.5(8) . . ?
Si2 N1 Si1 124.9(3) . . ?
Si2 N1 Fe1 118.6(4) . . ?
Si1 N1 Fe1 116.1(4) . . ?
Si4 N2 Si3 123.8(3) . . ?
Si4 N2 Fe1 118.6(4) . . ?
Si3 N2 Fe1 117.1(3) . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.050

_shelxl_version_number           2014-3


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_P-1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1902305'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT391_P-1                 
;
PROBLEM: Deviating Methyl C2        H-C-H Bond Angle ....        100 Degree
RESPONSE: disordered methyl groups
;
# Added during the CSD deposition process: Monday 11 March 2019 09:06 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H51 As Fe N2 Si4'
_chemical_formula_weight         682.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.0844(5)
_cell_length_b                   13.4794(6)
_cell_length_c                   13.8294(7)
_cell_angle_alpha                90.654(4)
_cell_angle_beta                 93.729(4)
_cell_angle_gamma                91.626(4)
_cell_volume                     1874.95(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    19553
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.31

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.426
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6042
_exptl_absorpt_correction_T_max  0.7762
_exptl_absorpt_process_details   XRED32

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            18246
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         26.746
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7864
_reflns_number_gt                6671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7864
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.32148(2) 0.66364(2) 0.85165(2) 0.02115(7) Uani 1 1 d . . . . .
Fe1 Fe 0.25672(3) 0.79017(2) 0.71430(2) 0.02168(8) Uani 1 1 d . . . . .
Si1 Si 0.17815(6) 0.63384(4) 0.55103(4) 0.02651(12) Uani 1 1 d . . . . .
Si2 Si 0.39951(6) 0.78355(4) 0.52216(4) 0.02995(13) Uani 1 1 d . . . . .
Si3 Si 0.03967(7) 0.94303(5) 0.73999(6) 0.04342(17) Uani 1 1 d . . . . .
Si4 Si 0.32481(7) 0.99751(5) 0.80991(5) 0.03390(14) Uani 1 1 d . . . . .
N1 N 0.28857(17) 0.72531(12) 0.59408(11) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.20330(17) 0.91501(12) 0.76445(12) 0.0269(4) Uani 1 1 d . . . . .
C1 C 0.0436(2) 0.6153(2) 0.63697(18) 0.0446(6) Uani 1 1 d . . . . .
H1A H 0.0762 0.5743 0.6910 0.067 Uiso 1 1 calc R U . . .
H1B H -0.0338 0.5821 0.6029 0.067 Uiso 1 1 calc R U . . .
H1C H 0.0182 0.6799 0.6619 0.067 Uiso 1 1 calc R U . . .
C2 C 0.0940(3) 0.6632(2) 0.43067(19) 0.0470(7) Uani 1 1 d . . . . .
H2A H 0.158(4) 0.673(3) 0.386(3) 0.065(10) Uiso 1 1 d . . . . .
H2B H 0.028(4) 0.616(3) 0.413(2) 0.066(10) Uiso 1 1 d . . . . .
H2C H 0.058(4) 0.730(3) 0.432(3) 0.067(10) Uiso 1 1 d . . . . .
C3 C 0.2604(3) 0.51161(19) 0.5405(2) 0.0447(6) Uani 1 1 d . . . . .
H3A H 0.297(4) 0.489(3) 0.603(3) 0.087(12) Uiso 1 1 d . . . . .
H3B H 0.195(4) 0.458(3) 0.512(3) 0.075(11) Uiso 1 1 d . . . . .
H3C H 0.340(4) 0.516(3) 0.506(3) 0.085(12) Uiso 1 1 d . . . . .
C4 C 0.5462(3) 0.8373(3) 0.5955(3) 0.0541(7) Uani 1 1 d . . . . .
H4A H 0.590(3) 0.787(2) 0.635(2) 0.055(9) Uiso 1 1 d . . . . .
H4B H 0.527(4) 0.893(4) 0.633(3) 0.098(15) Uiso 1 1 d . . . . .
H4C H 0.614(4) 0.862(3) 0.553(3) 0.081(11) Uiso 1 1 d . . . . .
C5 C 0.3196(3) 0.8878(2) 0.4551(2) 0.0483(7) Uani 1 1 d . . . . .
H5A H 0.232(4) 0.873(3) 0.417(3) 0.066(10) Uiso 1 1 d . . . . .
H5B H 0.375(4) 0.924(3) 0.420(3) 0.081(12) Uiso 1 1 d . . . . .
H5C H 0.296(4) 0.941(3) 0.508(3) 0.076(11) Uiso 1 1 d . . . . .
C6 C 0.4659(3) 0.6960(2) 0.4324(2) 0.0496(7) Uani 1 1 d . . . . .
H6A H 0.517(3) 0.645(3) 0.460(3) 0.065(10) Uiso 1 1 d . . . . .
H6B H 0.532(4) 0.724(3) 0.403(3) 0.093(13) Uiso 1 1 d . . . . .
H6C H 0.393(5) 0.653(4) 0.393(4) 0.114(16) Uiso 1 1 d . . . . .
C7 C -0.0551(8) 0.9153(7) 0.8552(6) 0.075(2) Uiso 0.5 1 d . . P A 1
H7A H -0.0477 0.8450 0.8712 0.112 Uiso 0.5 1 calc R U P A 1
H7B H -0.1490 0.9308 0.8429 0.112 Uiso 0.5 1 calc R U P A 1
H7C H -0.0163 0.9562 0.9095 0.112 Uiso 0.5 1 calc R U P A 1
C7A C -0.0719(8) 0.8759(6) 0.8141(6) 0.0718(19) Uiso 0.5 1 d . . P A 2
H7AA H -0.0723 0.8051 0.7972 0.108 Uiso 0.5 1 calc R U P A 2
H7AB H -0.1619 0.9008 0.8029 0.108 Uiso 0.5 1 calc R U P A 2
H7AC H -0.0423 0.8852 0.8826 0.108 Uiso 0.5 1 calc R U P A 2
C8 C -0.0132(6) 0.9042(5) 0.6063(5) 0.0513(13) Uiso 0.5 1 d . . P A 1
H8A H 0.0464 0.9370 0.5626 0.077 Uiso 0.5 1 calc R U P A 1
H8B H -0.1047 0.9242 0.5903 0.077 Uiso 0.5 1 calc R U P A 1
H8C H -0.0080 0.8321 0.5989 0.077 Uiso 0.5 1 calc R U P A 1
C8A C -0.0445(8) 0.8733(6) 0.6404(6) 0.074(2) Uiso 0.5 1 d . . P A 2
H8AA H 0.0099 0.8755 0.5843 0.111 Uiso 0.5 1 calc R U P A 2
H8AB H -0.1307 0.9025 0.6235 0.111 Uiso 0.5 1 calc R U P A 2
H8AC H -0.0582 0.8042 0.6597 0.111 Uiso 0.5 1 calc R U P A 2
C9 C 0.0185(6) 1.0790(4) 0.7113(5) 0.0448(13) Uiso 0.5 1 d . . P A 1
H9A H 0.0599 1.1200 0.7647 0.067 Uiso 0.5 1 calc R U P A 1
H9B H -0.0764 1.0929 0.7030 0.067 Uiso 0.5 1 calc R U P A 1
H9C H 0.0611 1.0946 0.6514 0.067 Uiso 0.5 1 calc R U P A 1
C9A C -0.0003(7) 1.0741(5) 0.7469(6) 0.0543(16) Uiso 0.5 1 d . . P A 2
H9AA H 0.0155 1.0982 0.8140 0.081 Uiso 0.5 1 calc R U P A 2
H9AB H -0.0940 1.0822 0.7257 0.081 Uiso 0.5 1 calc R U P A 2
H9AC H 0.0560 1.1124 0.7049 0.081 Uiso 0.5 1 calc R U P A 2
C10 C 0.2756(5) 1.0701(2) 0.9174(2) 0.0612(9) Uani 1 1 d . . . . .
H10A H 0.259(5) 1.031(4) 0.978(4) 0.130(18) Uiso 1 1 d . . . . .
H10B H 0.202(5) 1.117(4) 0.904(3) 0.108(15) Uiso 1 1 d . . . . .
H10C H 0.351(6) 1.106(4) 0.943(4) 0.13(2) Uiso 1 1 d . . . . .
C11 C 0.4775(3) 0.9295(3) 0.8512(3) 0.0565(8) Uani 1 1 d . . . . .
H11A H 0.502(4) 0.880(3) 0.804(3) 0.077(12) Uiso 1 1 d . . . . .
H11B H 0.545(5) 0.971(4) 0.863(3) 0.098(15) Uiso 1 1 d . . . . .
H11C H 0.453(4) 0.896(3) 0.907(3) 0.077(11) Uiso 1 1 d . . . . .
C12 C 0.3729(4) 1.0894(2) 0.7173(3) 0.0542(7) Uani 1 1 d . . . . .
H12A H 0.300(3) 1.126(2) 0.694(2) 0.051(8) Uiso 1 1 d . . . . .
H12B H 0.399(4) 1.058(3) 0.664(3) 0.079(12) Uiso 1 1 d . . . . .
H12C H 0.439(4) 1.135(3) 0.747(3) 0.081(12) Uiso 1 1 d . . . . .
C13 C 0.3066(2) 0.70128(15) 0.98581(14) 0.0251(4) Uani 1 1 d . . . . .
C14 C 0.2543(3) 0.79228(18) 1.00575(17) 0.0392(5) Uani 1 1 d . . . . .
H14 H 0.230(3) 0.838(2) 0.957(2) 0.050(8) Uiso 1 1 d . . . . .
C15 C 0.2422(3) 0.8218(2) 1.10106(19) 0.0524(7) Uani 1 1 d . . . . .
H15 H 0.210(4) 0.886(3) 1.115(3) 0.077(11) Uiso 1 1 d . . . . .
C16 C 0.2807(3) 0.7592(2) 1.17590(17) 0.0457(6) Uani 1 1 d . . . . .
H16 H 0.269(3) 0.780(3) 1.238(3) 0.064(10) Uiso 1 1 d . . . . .
C17 C 0.3302(3) 0.66835(19) 1.15622(16) 0.0390(5) Uani 1 1 d . . . . .
H17 H 0.359(3) 0.622(2) 1.208(2) 0.047(8) Uiso 1 1 d . . . . .
C18 C 0.3433(2) 0.63848(17) 1.06148(15) 0.0320(5) Uani 1 1 d . . . . .
H18 H 0.375(2) 0.575(2) 1.0451(18) 0.031(6) Uiso 1 1 d . . . . .
C19 C 0.2406(2) 0.53100(15) 0.85205(14) 0.0256(4) Uani 1 1 d . . . . .
C20 C 0.1120(2) 0.52203(17) 0.88215(17) 0.0319(5) Uani 1 1 d . . . . .
H20 H 0.075(3) 0.577(2) 0.907(2) 0.043(7) Uiso 1 1 d . . . . .
C21 C 0.0429(3) 0.43161(19) 0.87572(19) 0.0416(6) Uani 1 1 d . . . . .
H21 H -0.044(3) 0.427(2) 0.895(2) 0.056(9) Uiso 1 1 d . . . . .
C22 C 0.1013(3) 0.3497(2) 0.8400(2) 0.0509(7) Uani 1 1 d . . . . .
H22 H 0.053(4) 0.290(3) 0.829(3) 0.078(11) Uiso 1 1 d . . . . .
C23 C 0.2299(3) 0.3568(2) 0.8119(2) 0.0535(7) Uani 1 1 d . . . . .
H23 H 0.284(3) 0.303(3) 0.786(3) 0.068(10) Uiso 1 1 d . . . . .
C24 C 0.2995(3) 0.44777(17) 0.81733(18) 0.0371(5) Uani 1 1 d . . . . .
H24 H 0.388(3) 0.452(2) 0.800(2) 0.052(8) Uiso 1 1 d . . . . .
C25 C 0.5081(2) 0.63874(15) 0.84192(15) 0.0265(4) Uani 1 1 d . . . . .
C26 C 0.5467(2) 0.61038(19) 0.75075(17) 0.0359(5) Uani 1 1 d . . . . .
H26 H 0.480(3) 0.599(2) 0.699(2) 0.040(7) Uiso 1 1 d . . . . .
C27 C 0.6793(3) 0.5956(2) 0.7366(2) 0.0450(6) Uani 1 1 d . . . . .
H27 H 0.704(3) 0.580(2) 0.674(2) 0.058(9) Uiso 1 1 d . . . . .
C28 C 0.7733(3) 0.6108(2) 0.8119(2) 0.0497(7) Uani 1 1 d . . . . .
H28 H 0.864(3) 0.605(2) 0.800(2) 0.051(8) Uiso 1 1 d . . . . .
C29 C 0.7365(3) 0.6400(2) 0.9012(2) 0.0510(7) Uani 1 1 d . . . . .
H29 H 0.803(4) 0.654(3) 0.953(3) 0.073(10) Uiso 1 1 d . . . . .
C30 C 0.6041(2) 0.65447(19) 0.91701(17) 0.0365(5) Uani 1 1 d . . . . .
H30 H 0.582(2) 0.6790(19) 0.9746(19) 0.032(6) 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
As1 C25 1.934(2) . ?
As1 C13 1.934(2) . ?
As1 C19 1.944(2) . ?
As1 Fe1 2.6305(3) . ?
Fe1 N2 1.9175(17) . ?
Fe1 N1 1.9193(17) . ?
Si1 N1 1.7128(18) . ?
Si1 C2 1.870(2) . ?
Si1 C3 1.874(3) . ?
Si1 C1 1.874(3) . ?
Si2 N1 1.7233(17) . ?
Si2 C4 1.862(3) . ?
Si2 C5 1.865(3) . ?
Si2 C6 1.871(3) . ?
Si3 N2 1.7163(18) . ?
Si3 C7A 1.803(8) . ?
Si3 C8A 1.808(8) . ?
Si3 C9A 1.827(7) . ?
Si3 C9 1.895(6) . ?
Si3 C7 1.944(8) . ?
Si3 C8 1.952(6) . ?
Si4 N2 1.7146(19) . ?
Si4 C12 1.869(3) . ?
Si4 C10 1.872(3) . ?
Si4 C11 1.875(3) . ?
C13 C14 1.381(3) . ?
C13 C18 1.392(3) . ?
C14 C15 1.387(4) . ?
C15 C16 1.386(4) . ?
C16 C17 1.367(4) . ?
C17 C18 1.382(3) . ?
C19 C24 1.380(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.385(3) . ?
C21 C22 1.369(4) . ?
C22 C23 1.379(5) . ?
C23 C24 1.395(4) . ?
C25 C30 1.383(3) . ?
C25 C26 1.396(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.372(4) . ?
C28 C29 1.369(4) . ?
C29 C30 1.386(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
C25 As1 C13 104.73(9) . . ?
C25 As1 C19 103.20(9) . . ?
C13 As1 C19 99.71(8) . . ?
C25 As1 Fe1 106.22(5) . . ?
C13 As1 Fe1 119.55(6) . . ?
C19 As1 Fe1 121.34(5) . . ?
N2 Fe1 N1 141.00(7) . . ?
N2 Fe1 As1 112.71(5) . . ?
N1 Fe1 As1 106.19(5) . . ?
N1 Si1 C2 113.09(11) . . ?
N1 Si1 C3 111.57(11) . . ?
C2 Si1 C3 108.49(14) . . ?
N1 Si1 C1 110.12(10) . . ?
C2 Si1 C1 106.71(13) . . ?
C3 Si1 C1 106.53(14) . . ?
N1 Si2 C4 111.58(12) . . ?
N1 Si2 C5 110.72(11) . . ?
C4 Si2 C5 107.12(15) . . ?
N1 Si2 C6 112.07(12) . . ?
C4 Si2 C6 106.48(17) . . ?
C5 Si2 C6 108.64(14) . . ?
N2 Si3 C7A 113.1(3) . . ?
N2 Si3 C8A 115.0(3) . . ?
C7A Si3 C8A 84.8(4) . . ?
N2 Si3 C9A 116.4(2) . . ?
C7A Si3 C9A 107.4(4) . . ?
C8A Si3 C9A 115.5(4) . . ?
N2 Si3 C9 112.2(2) . . ?
N2 Si3 C7 108.0(3) . . ?
C9 Si3 C7 107.4(3) . . ?
N2 Si3 C8 108.90(19) . . ?
C9 Si3 C8 91.4(3) . . ?
C7 Si3 C8 127.6(3) . . ?
N2 Si4 C12 111.95(13) . . ?
N2 Si4 C10 113.35(16) . . ?
C12 Si4 C10 107.00(17) . . ?
N2 Si4 C11 110.01(13) . . ?
C12 Si4 C11 107.86(17) . . ?
C10 Si4 C11 106.36(18) . . ?
Si1 N1 Si2 122.71(10) . . ?
Si1 N1 Fe1 118.26(9) . . ?
Si2 N1 Fe1 116.85(9) . . ?
Si4 N2 Si3 124.81(10) . . ?
Si4 N2 Fe1 118.16(10) . . ?
Si3 N2 Fe1 115.96(10) . . ?
C14 C13 C18 119.8(2) . . ?
C14 C13 As1 118.26(15) . . ?
C18 C13 As1 121.96(16) . . ?
C13 C14 C15 119.9(2) . . ?
C16 C15 C14 119.8(2) . . ?
C17 C16 C15 120.3(2) . . ?
C16 C17 C18 120.3(2) . . ?
C17 C18 C13 119.9(2) . . ?
C24 C19 C20 118.9(2) . . ?
C24 C19 As1 123.64(17) . . ?
C20 C19 As1 117.29(16) . . ?
C21 C20 C19 120.7(2) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C23 119.9(3) . . ?
C22 C23 C24 120.3(3) . . ?
C19 C24 C23 120.1(2) . . ?
C30 C25 C26 119.3(2) . . ?
C30 C25 As1 123.99(17) . . ?
C26 C25 As1 116.55(16) . . ?
C27 C26 C25 120.2(2) . . ?
C28 C27 C26 119.8(3) . . ?
C29 C28 C27 120.4(2) . . ?
C28 C29 C30 120.6(2) . . ?
C25 C30 C29 119.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Si1 N1 Si2 -44.09(18) . . . . ?
C3 Si1 N1 Si2 78.55(15) . . . . ?
C1 Si1 N1 Si2 -163.37(13) . . . . ?
C2 Si1 N1 Fe1 118.58(14) . . . . ?
C3 Si1 N1 Fe1 -118.78(13) . . . . ?
C1 Si1 N1 Fe1 -0.71(14) . . . . ?
C4 Si2 N1 Si1 -156.31(15) . . . . ?
C5 Si2 N1 Si1 84.47(16) . . . . ?
C6 Si2 N1 Si1 -37.00(17) . . . . ?
C4 Si2 N1 Fe1 40.80(17) . . . . ?
C5 Si2 N1 Fe1 -78.42(15) . . . . ?
C6 Si2 N1 Fe1 160.11(13) . . . . ?
C12 Si4 N2 Si3 -72.80(18) . . . . ?
C10 Si4 N2 Si3 48.35(17) . . . . ?
C11 Si4 N2 Si3 167.29(16) . . . . ?
C12 Si4 N2 Fe1 94.85(15) . . . . ?
C10 Si4 N2 Fe1 -144.00(13) . . . . ?
C11 Si4 N2 Fe1 -25.07(17) . . . . ?
C7A Si3 N2 Si4 -116.0(3) . . . . ?
C8A Si3 N2 Si4 148.8(3) . . . . ?
C9A Si3 N2 Si4 9.2(3) . . . . ?
C9 Si3 N2 Si4 26.9(3) . . . . ?
C7 Si3 N2 Si4 -91.3(3) . . . . ?
C8 Si3 N2 Si4 126.5(2) . . . . ?
C7A Si3 N2 Fe1 76.1(3) . . . . ?
C8A Si3 N2 Fe1 -19.1(3) . . . . ?
C9A Si3 N2 Fe1 -158.7(3) . . . . ?
C9 Si3 N2 Fe1 -141.0(2) . . . . ?
C7 Si3 N2 Fe1 100.8(3) . . . . ?
C8 Si3 N2 Fe1 -41.4(2) . . . . ?
C18 C13 C14 C15 1.8(4) . . . . ?
As1 C13 C14 C15 -180.0(2) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C14 C13 C18 C17 -1.5(3) . . . . ?
As1 C13 C18 C17 -179.59(18) . . . . ?
C24 C19 C20 C21 -1.3(3) . . . . ?
As1 C19 C20 C21 173.80(17) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C21 C22 C23 C24 -1.8(4) . . . . ?
C20 C19 C24 C23 0.6(3) . . . . ?
As1 C19 C24 C23 -174.1(2) . . . . ?
C22 C23 C24 C19 0.9(4) . . . . ?
C30 C25 C26 C27 1.8(3) . . . . ?
As1 C25 C26 C27 177.1(2) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C26 C25 C30 C29 -1.3(3) . . . . ?
As1 C25 C30 C29 -176.2(2) . . . . ?
C28 C29 C30 C25 0.3(4) . . . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.073

_shelxl_version_number           2014-3


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
