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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kuzu42_sq
_database_code_depnum_ccdc_archive 'CCDC 1965230'
loop_
_audit_author_name
_audit_author_address
'Bernhard Neumueller'
;Fachbereich Chemie der Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Fe{N(SiMe~3~)~2~(C{PPh~3~}~2~)]^.^toluene'
_chemical_formula_sum            'C56 H74 Fe N2 P2 Si4'
_chemical_formula_weight         1005.32

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'
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'
P P 0.1023 0.0942 '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'

_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                   14.358(1)
_cell_length_b                   15.795(1)
_cell_length_c                   16.772(2)
_cell_angle_alpha                101.67(1)
_cell_angle_beta                 109.39(1)
_cell_angle_gamma                112.53(1)
_cell_volume                     3068.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7000
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plates
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.409
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 QUEST (Bruker)'
_diffrn_measurement_method       'APEX2 (Bruker)'
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_radiation_collimation    .
_dirrrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source_type              'Incoatec l\ms'
_diffrn_reflns_number            69139
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         28.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14592
_reflns_number_gt                10599
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 (Bruker)'
_computing_cell_refinement       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    
;
 SIR-92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla, Polidori,
        Camalli, 1992)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX (Farrugia, 2012)'
_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)+(0.0475P)²+1.6394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14592
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.004
_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
C1 C 0.14128(16) -0.22889(13) -0.23183(12) 0.0142(4) Uani 1 1 d . . . . .
P1 P 0.18776(4) -0.31227(3) -0.22189(3) 0.01342(10) Uani 1 1 d . . . . .
C2 C 0.27495(17) -0.31937(14) -0.27886(13) 0.0178(4) Uani 1 1 d . . . . .
C3 C 0.37958(18) -0.31275(15) -0.23463(15) 0.0248(5) Uani 1 1 d . . . . .
H31 H 0.410116 -0.301605 -0.171471 0.0480(10) Uiso 1 1 calc R U . . .
C4 C 0.4402(2) -0.32249(18) -0.28303(18) 0.0347(6) Uani 1 1 d . . . . .
H41 H 0.511842 -0.317686 -0.252263 0.0480(10) Uiso 1 1 calc R U . . .
C5 C 0.3972(2) -0.33895(17) -0.37466(17) 0.0342(6) Uani 1 1 d . . . . .
H51 H 0.438348 -0.346535 -0.407188 0.0480(10) Uiso 1 1 calc R U . . .
C6 C 0.2944(2) -0.34431(16) -0.41863(16) 0.0299(5) Uani 1 1 d . . . . .
H61 H 0.264537 -0.355199 -0.481746 0.0480(10) Uiso 1 1 calc R U . . .
C7 C 0.23384(19) -0.33385(15) -0.37111(14) 0.0234(5) Uani 1 1 d . . . . .
H71 H 0.163390 -0.336633 -0.402025 0.0480(10) Uiso 1 1 calc R U . . .
C8 C 0.07283(17) -0.44084(14) -0.26843(13) 0.0157(4) Uani 1 1 d . . . . .
C9 C 0.03076(18) -0.47781(15) -0.21150(14) 0.0223(4) Uani 1 1 d . . . . .
H91 H 0.054950 -0.434101 -0.151922 0.0480(10) Uiso 1 1 calc R U . . .
C10 C -0.0461(2) -0.57779(16) -0.24079(15) 0.0272(5) Uani 1 1 d . . . . .
H101 H -0.072572 -0.601648 -0.200647 0.0480(10) Uiso 1 1 calc R U . . .
C11 C -0.0840(2) -0.64230(16) -0.32750(16) 0.0308(5) Uani 1 1 d . . . . .
H111 H -0.136066 -0.710487 -0.347303 0.0480(10) Uiso 1 1 calc R U . . .
C12 C -0.0451(2) -0.60619(16) -0.38533(15) 0.0313(5) Uani 1 1 d . . . . .
H121 H -0.072143 -0.649820 -0.445703 0.0480(10) Uiso 1 1 calc R U . . .
C13 C 0.03326(19) -0.50670(15) -0.35614(14) 0.0231(5) Uani 1 1 d . . . . .
H131 H 0.059964 -0.483550 -0.396450 0.0480(10) Uiso 1 1 calc R U . . .
C14 C 0.26691(17) -0.29955(14) -0.10557(13) 0.0170(4) Uani 1 1 d . . . . .
C15 C 0.29944(17) -0.21696(14) -0.03259(13) 0.0173(4) Uani 1 1 d . . . . .
H151 H 0.286204 -0.165050 -0.043878 0.0480(10) Uiso 1 1 calc R U . . .
C16 C 0.35120(18) -0.20923(16) 0.05691(14) 0.0225(4) Uani 1 1 d . . . . .
H161 H 0.373169 -0.152501 0.106535 0.0480(10) Uiso 1 1 calc R U . . .
C17 C 0.37029(19) -0.28489(17) 0.07283(15) 0.0271(5) Uani 1 1 d . . . . .
H171 H 0.405093 -0.280353 0.133738 0.0480(10) Uiso 1 1 calc R U . . .
C18 C 0.33892(19) -0.36773(16) 0.00028(15) 0.0265(5) Uani 1 1 d . . . . .
H181 H 0.352857 -0.419234 0.011875 0.0480(10) Uiso 1 1 calc R U . . .
C19 C 0.28772(18) -0.37531(15) -0.08832(14) 0.0218(4) Uani 1 1 d . . . . .
H191 H 0.266534 -0.431911 -0.137700 0.0480(10) Uiso 1 1 calc R U . . .
P2 P 0.22899(4) -0.11515(3) -0.22697(3) 0.01252(10) Uani 1 1 d . . . . .
C20 C 0.26127(17) -0.00689(14) -0.13511(13) 0.0153(4) Uani 1 1 d . . . . .
C21 C 0.35997(18) 0.08426(14) -0.10250(14) 0.0212(4) Uani 1 1 d . . . . .
H211 H 0.413571 0.088648 -0.125017 0.0480(10) Uiso 1 1 calc R U . . .
C22 C 0.37984(19) 0.16819(15) -0.03745(14) 0.0246(5) Uani 1 1 d . . . . .
H221 H 0.446891 0.229276 -0.015539 0.0480(10) Uiso 1 1 calc R U . . .
C23 C 0.30139(19) 0.16213(16) -0.00490(14) 0.0247(5) Uani 1 1 d . . . . .
H231 H 0.314692 0.219063 0.039488 0.0480(10) Uiso 1 1 calc R U . . .
C24 C 0.20314(19) 0.07257(15) -0.03730(14) 0.0241(5) Uani 1 1 d . . . . .
H241 H 0.149262 0.068674 -0.015213 0.0480(10) Uiso 1 1 calc R U . . .
C25 C 0.18336(18) -0.01155(15) -0.10205(13) 0.0187(4) Uani 1 1 d . . . . .
H251 H 0.116152 -0.072412 -0.123670 0.0480(10) Uiso 1 1 calc R U . . .
C26 C 0.37033(16) -0.08923(13) -0.21221(13) 0.0147(4) Uani 1 1 d . . . . .
C27 C 0.40151(18) -0.08440(15) -0.28241(14) 0.0221(4) Uani 1 1 d . . . . .
H271 H 0.347830 -0.095630 -0.340544 0.0480(10) Uiso 1 1 calc R U . . .
C28 C 0.51051(19) -0.06327(18) -0.26779(15) 0.0302(5) Uani 1 1 d . . . . .
H281 H 0.530642 -0.060489 -0.316114 0.0480(10) Uiso 1 1 calc R U . . .
C29 C 0.58947(18) -0.04636(16) -0.18388(15) 0.0270(5) Uani 1 1 d . . . . .
H291 H 0.663646 -0.032555 -0.174386 0.0480(10) Uiso 1 1 calc R U . . .
C30 C 0.56011(18) -0.04958(15) -0.11336(14) 0.0214(4) Uani 1 1 d . . . . .
H301 H 0.614667 -0.037033 -0.055088 0.0480(10) Uiso 1 1 calc R U . . .
C31 C 0.45140(17) -0.07106(14) -0.12743(13) 0.0175(4) Uani 1 1 d . . . . .
H311 H 0.432036 -0.073391 -0.078681 0.0480(10) Uiso 1 1 calc R U . . .
C32 C 0.17344(16) -0.08895(14) -0.32769(13) 0.0162(4) Uani 1 1 d . . . . .
C33 C 0.1170(2) -0.16420(17) -0.41290(15) 0.0325(6) Uani 1 1 d . . . . .
H331 H 0.100573 -0.229753 -0.417398 0.0480(10) Uiso 1 1 calc R U . . .
C34 C 0.0844(3) -0.1449(2) -0.49153(16) 0.0437(7) Uani 1 1 d . . . . .
H341 H 0.046623 -0.196847 -0.549673 0.0480(10) Uiso 1 1 calc R U . . .
C35 C 0.1068(2) -0.05033(19) -0.48540(16) 0.0318(5) Uani 1 1 d . . . . .
H351 H 0.084944 -0.036912 -0.539357 0.0480(10) Uiso 1 1 calc R U . . .
C36 C 0.1603(2) 0.02425(19) -0.40188(17) 0.0381(6) Uani 1 1 d . . . . .
H361 H 0.174665 0.089265 -0.397885 0.0480(10) Uiso 1 1 calc R U . . .
C37 C 0.1938(2) 0.00535(17) -0.32293(15) 0.0311(5) Uani 1 1 d . . . . .
H371 H 0.231073 0.057617 -0.265051 0.0480(10) Uiso 1 1 calc R U . . .
Fe1 Fe -0.02174(2) -0.26589(2) -0.23753(2) 0.01515(7) Uani 1 1 d . . . . .
N1 N -0.08069(15) -0.33248(12) -0.16248(12) 0.0207(4) Uani 1 1 d . . . . .
Si1 Si -0.02085(6) -0.28886(5) -0.04572(4) 0.02551(14) Uani 1 1 d . . . . .
C38 C 0.1010(2) -0.15811(17) 0.01271(15) 0.0307(5) Uani 1 1 d . . . . .
H381 H 0.152881 -0.150891 -0.014620 0.0480(10) Uiso 1 1 calc R U . . .
H382 H 0.141335 -0.143802 0.077870 0.0480(10) Uiso 1 1 calc R U . . .
H383 H 0.072113 -0.111720 0.005216 0.0480(10) Uiso 1 1 calc R U . . .
C39 C 0.0351(3) -0.36545(19) 0.00405(16) 0.0378(6) Uani 1 1 d . . . . .
H391 H 0.102901 -0.356014 -0.003273 0.0480(10) Uiso 1 1 calc R U . . .
H392 H -0.022648 -0.435482 -0.027660 0.0480(10) Uiso 1 1 calc R U . . .
H393 H 0.054333 -0.344882 0.069117 0.0480(10) Uiso 1 1 calc R U . . .
C40 C -0.1204(2) -0.2819(2) 0.00214(19) 0.0422(7) Uani 1 1 d . . . . .
H401 H -0.182219 -0.348789 -0.017127 0.0480(10) Uiso 1 1 calc R U . . .
H402 H -0.151427 -0.241310 -0.020510 0.0480(10) Uiso 1 1 calc R U . . .
H403 H -0.079327 -0.252152 0.068959 0.0480(10) Uiso 1 1 calc R U . . .
Si2 Si -0.21698(6) -0.43185(4) -0.22440(5) 0.02714(15) Uani 1 1 d . . . . .
C41 C -0.3271(2) -0.39174(19) -0.2423(2) 0.0414(6) Uani 1 1 d . . . . .
H411 H -0.314464 -0.344268 -0.272416 0.0480(10) Uiso 1 1 calc R U . . .
H412 H -0.321992 -0.360408 -0.183109 0.0480(10) Uiso 1 1 calc R U . . .
H413 H -0.402356 -0.449584 -0.280664 0.0480(10) Uiso 1 1 calc R U . . .
C42 C -0.2528(3) -0.52563(19) -0.17014(19) 0.0442(7) Uani 1 1 d . . . . .
H421 H -0.241017 -0.492712 -0.108724 0.0480(10) Uiso 1 1 calc R U . . .
H422 H -0.203896 -0.555721 -0.166127 0.0480(10) Uiso 1 1 calc R U . . .
H423 H -0.332048 -0.577182 -0.207388 0.0480(10) Uiso 1 1 calc R U . . .
C44 C -0.2467(2) -0.50634(17) -0.34055(16) 0.0318(5) Uani 1 1 d . . . . .
H441 H -0.230971 -0.462952 -0.374143 0.0480(10) Uiso 1 1 calc R U . . .
H442 H -0.326296 -0.557939 -0.373735 0.0480(10) Uiso 1 1 calc R U . . .
H443 H -0.198413 -0.537179 -0.334624 0.0480(10) Uiso 1 1 calc R U . . .
N2 N -0.12526(14) -0.23333(12) -0.31969(11) 0.0184(4) Uani 1 1 d . . . . .
Si3 Si -0.14501(5) -0.13778(4) -0.27387(4) 0.02014(13) Uani 1 1 d . . . . .
C45 C -0.0485(2) -0.01584(16) -0.27359(16) 0.0295(5) Uani 1 1 d . . . . .
H451 H 0.030219 -0.001171 -0.242847 0.0480(10) Uiso 1 1 calc R U . . .
H452 H -0.057762 0.037012 -0.241148 0.0480(10) Uiso 1 1 calc R U . . .
H453 H -0.067862 -0.020177 -0.336615 0.0480(10) Uiso 1 1 calc R U . . .
C46 C -0.29288(19) -0.15904(18) -0.33491(17) 0.0311(5) Uani 1 1 d . . . . .
H461 H -0.346225 -0.218145 -0.331731 0.0480(10) Uiso 1 1 calc R U . . .
H462 H -0.311734 -0.168564 -0.398967 0.0480(10) Uiso 1 1 calc R U . . .
H463 H -0.297694 -0.101480 -0.305831 0.0480(10) Uiso 1 1 calc R U . . .
C47 C -0.1216(2) -0.11466(16) -0.15291(15) 0.0267(5) Uani 1 1 d . . . . .
H471 H -0.175693 -0.173804 -0.150352 0.0480(10) Uiso 1 1 calc R U . . .
H472 H -0.132412 -0.058560 -0.130511 0.0480(10) Uiso 1 1 calc R U . . .
H473 H -0.044369 -0.099538 -0.114653 0.0480(10) Uiso 1 1 calc R U . . .
Si4 Si -0.19347(6) -0.29669(5) -0.43598(4) 0.02438(14) Uani 1 1 d . . . . .
C48 C -0.3506(2) -0.38277(19) -0.48449(17) 0.0396(6) Uani 1 1 d . . . . .
H481 H -0.389417 -0.343666 -0.482893 0.0480(10) Uiso 1 1 calc R U . . .
H482 H -0.363830 -0.423120 -0.447960 0.0480(10) Uiso 1 1 calc R U . . .
H483 H -0.379822 -0.426086 -0.547752 0.0480(10) Uiso 1 1 calc R U . . .
C49 C -0.1825(3) -0.20983(19) -0.49872(17) 0.0389(6) Uani 1 1 d . . . . .
H491 H -0.102983 -0.160526 -0.474973 0.0480(10) Uiso 1 1 calc R U . . .
H492 H -0.225373 -0.176259 -0.489854 0.0480(10) Uiso 1 1 calc R U . . .
H493 H -0.213538 -0.247472 -0.563990 0.0480(10) Uiso 1 1 calc R U . . .
C50 C -0.1336(2) -0.37552(17) -0.47380(16) 0.0320(5) Uani 1 1 d . . . . .
H501 H -0.192296 -0.445275 -0.503042 0.0480(10) Uiso 1 1 calc R U . . .
H502 H -0.069917 -0.366650 -0.420623 0.0480(10) Uiso 1 1 calc R U . . .
H503 H -0.107345 -0.355594 -0.517395 0.0480(10) Uiso 1 1 calc R U . . .
C51 C 0.3536(3) -0.0990(2) -0.55868(13) 0.0379(10) Uiso 0.6 1 d G . P A -1
C52 C 0.2754(3) -0.0805(2) -0.61664(19) 0.0350(16) Uiso 0.6 1 d G . P A -1
C53 C 0.2334(3) -0.1234(2) -0.71065(18) 0.0369(11) Uiso 0.6 1 d G . P A -1
C54 C 0.2695(2) -0.1848(2) -0.74670(13) 0.0354(9) Uiso 0.6 1 d G . P A -1
C55 C 0.3477(2) -0.2033(2) -0.68873(19) 0.0347(9) Uiso 0.6 1 d G . P A -1
C56 C 0.3897(2) -0.1604(2) -0.59472(18) 0.0326(10) Uiso 0.6 1 d G . P A -1
H511 H 0.382606 -0.069401 -0.493750 0.0480(10) Uiso 0.6 1 d R U P A -1
H521 H 0.250428 -0.038138 -0.591742 0.0480(10) Uiso 0.6 1 d R U P A -1
H531 H 0.179367 -0.110669 -0.750682 0.0480(10) Uiso 0.6 1 d R U P A -1
H541 H 0.240484 -0.214457 -0.811623 0.0480(10) Uiso 0.6 1 d R U P A -1
H551 H 0.372664 -0.245731 -0.713634 0.0480(10) Uiso 0.6 1 d R U P A -1
C57 C 0.4704(5) -0.1817(4) -0.5325(4) 0.0567(13) Uiso 0.6 1 d . . P A -1
H571 H 0.496007 -0.217435 -0.567132 0.0480(10) Uiso 0.6 1 calc R U P A -1
H572 H 0.433080 -0.222430 -0.503936 0.0480(10) Uiso 0.6 1 calc R U P A -1
H573 H 0.535526 -0.119372 -0.485064 0.0480(10) Uiso 0.6 1 calc R U P A -1
C58 C 0.4017(4) -0.1669(4) -0.6185(4) 0.0435(18) Uiso 0.4 1 d G . P B -2
C59 C 0.3954(4) -0.1255(4) -0.5404(3) 0.058(2) Uiso 0.4 1 d G . P B -2
C60 C 0.3225(5) -0.0866(4) -0.5457(3) 0.0522(19) Uiso 0.4 1 d G . P B -2
C61 C 0.2560(5) -0.0891(5) -0.6291(4) 0.054(3) Uiso 0.4 1 d G . P B -2
C62 C 0.2624(5) -0.1305(5) -0.7073(3) 0.062(2) Uiso 0.4 1 d G . P B -2
C63 C 0.3352(5) -0.1694(4) -0.7019(3) 0.0519(19) Uiso 0.4 1 d G . P B -2
H591 H 0.441298 -0.123707 -0.482760 0.0480(10) Uiso 0.4 1 d R U P B -2
H601 H 0.318136 -0.057964 -0.491730 0.0480(10) Uiso 0.4 1 d R U P B -2
H611 H 0.205714 -0.062260 -0.632785 0.0480(10) Uiso 0.4 1 d R U P B -2
H621 H 0.216462 -0.132296 -0.764869 0.0480(10) Uiso 0.4 1 d R U P B -2
H631 H 0.339635 -0.198042 -0.755911 0.0480(10) Uiso 0.4 1 d R U P B -2
C64 C 0.4850(9) -0.2038(8) -0.6135(7) 0.085(3) Uiso 0.4 1 d . . P B -2
H641 H 0.455746 -0.269013 -0.609226 0.0480(10) Uiso 0.4 1 calc R U P B -2
H642 H 0.557361 -0.157315 -0.559473 0.0480(10) Uiso 0.4 1 calc R U P B -2
H643 H 0.496171 -0.209143 -0.668473 0.0480(10) Uiso 0.4 1 calc R U P B -2


_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
C1 P1 1.7018(19) . ?
C1 P2 1.7201(19) . ?
C1 Fe1 2.1471(19) . ?
P1 C14 1.825(2) . ?
P1 C2 1.831(2) . ?
P1 C8 1.842(2) . ?
C2 C3 1.388(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.400(3) . ?
C3 H31 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H41 0.9500 . ?
C5 C6 1.373(3) . ?
C5 H51 0.9500 . ?
C6 C7 1.391(3) . ?
C6 H61 0.9500 . ?
C7 H71 0.9500 . ?
C8 C13 1.394(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.394(3) . ?
C9 H91 0.9500 . ?
C10 C11 1.378(3) . ?
C10 H101 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H111 0.9500 . ?
C12 C13 1.394(3) . ?
C12 H121 0.9500 . ?
C13 H131 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C19 1.401(3) . ?
C15 C16 1.392(3) . ?
C15 H151 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H161 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H171 0.9500 . ?
C18 C19 1.378(3) . ?
C18 H181 0.9500 . ?
C19 H191 0.9500 . ?
P2 C32 1.8171(19) . ?
P2 C26 1.827(2) . ?
P2 C20 1.8344(19) . ?
C20 C25 1.389(3) . ?
C20 C21 1.408(3) . ?
C21 C22 1.396(3) . ?
C21 H211 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H221 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H231 0.9500 . ?
C24 C25 1.396(3) . ?
C24 H241 0.9500 . ?
C25 H251 0.9500 . ?
C26 C31 1.392(3) . ?
C26 C27 1.397(3) . ?
C27 C28 1.390(3) . ?
C27 H271 0.9500 . ?
C28 C29 1.376(3) . ?
C28 H281 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H291 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H301 0.9500 . ?
C31 H311 0.9500 . ?
C32 C37 1.383(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.383(3) . ?
C33 H331 0.9500 . ?
C34 C35 1.376(3) . ?
C34 H341 0.9500 . ?
C35 C36 1.365(3) . ?
C35 H351 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H361 0.9500 . ?
C37 H371 0.9500 . ?
Fe1 N2 1.9711(16) . ?
Fe1 N1 1.9919(16) . ?
N1 Si1 1.7121(18) . ?
N1 Si2 1.735(2) . ?
Si1 C39 1.875(2) . ?
Si1 C40 1.883(2) . ?
Si1 C38 1.887(3) . ?
C38 H381 0.9800 . ?
C38 H382 0.9800 . ?
C38 H383 0.9800 . ?
C39 H391 0.9800 . ?
C39 H392 0.9800 . ?
C39 H393 0.9800 . ?
C40 H401 0.9800 . ?
C40 H402 0.9800 . ?
C40 H403 0.9800 . ?
Si2 C44 1.870(2) . ?
Si2 C41 1.876(3) . ?
Si2 C42 1.887(2) . ?
C41 H411 0.9800 . ?
C41 H412 0.9800 . ?
C41 H413 0.9800 . ?
C42 H421 0.9800 . ?
C42 H422 0.9800 . ?
C42 H423 0.9800 . ?
C44 H441 0.9800 . ?
C44 H442 0.9800 . ?
C44 H443 0.9800 . ?
N2 Si3 1.7181(17) . ?
N2 Si4 1.7192(18) . ?
Si3 C47 1.875(2) . ?
Si3 C46 1.881(2) . ?
Si3 C45 1.891(2) . ?
C45 H451 0.9800 . ?
C45 H452 0.9800 . ?
C45 H453 0.9800 . ?
C46 H461 0.9800 . ?
C46 H462 0.9800 . ?
C46 H463 0.9800 . ?
C47 H471 0.9800 . ?
C47 H472 0.9800 . ?
C47 H473 0.9800 . ?
Si4 C49 1.882(2) . ?
Si4 C50 1.886(2) . ?
Si4 C48 1.893(3) . ?
C48 H481 0.9800 . ?
C48 H482 0.9800 . ?
C48 H483 0.9800 . ?
C49 H491 0.9800 . ?
C49 H492 0.9800 . ?
C49 H493 0.9800 . ?
C50 H501 0.9800 . ?
C50 H502 0.9800 . ?
C50 H503 0.9800 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 H511 0.9600 . ?
C52 C53 1.3900 . ?
C52 H521 0.9601 . ?
C53 C54 1.3900 . ?
C53 H531 0.9600 . ?
C54 C55 1.3900 . ?
C54 H541 0.9599 . ?
C55 C56 1.3900 . ?
C55 H551 0.9601 . ?
C56 C57 1.477(5) . ?
C57 H571 0.9800 . ?
C57 H572 0.9800 . ?
C57 H573 0.9800 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C58 C64 1.505(10) . ?
C59 C60 1.3900 . ?
C59 H591 0.9600 . ?
C60 C61 1.3900 . ?
C60 H601 0.9599 . ?
C61 C62 1.3900 . ?
C61 H611 0.9600 . ?
C62 C63 1.3900 . ?
C62 H621 0.9600 . ?
C63 H631 0.9600 . ?
C64 H641 0.9800 . ?
C64 H642 0.9800 . ?
C64 H643 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 C1 P2 119.98(11) . . ?
P1 C1 Fe1 117.64(10) . . ?
P2 C1 Fe1 122.13(10) . . ?
C1 P1 C14 115.94(9) . . ?
C1 P1 C2 116.21(9) . . ?
C14 P1 C2 105.25(9) . . ?
C1 P1 C8 113.60(9) . . ?
C14 P1 C8 100.25(9) . . ?
C2 P1 C8 103.70(9) . . ?
C3 C2 C7 118.36(19) . . ?
C3 C2 P1 122.90(16) . . ?
C7 C2 P1 118.73(16) . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H31 120.0 . . ?
C4 C3 H31 120.0 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H41 119.6 . . ?
C3 C4 H41 119.6 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H51 120.3 . . ?
C4 C5 H51 120.3 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H61 119.9 . . ?
C7 C6 H61 119.9 . . ?
C6 C7 C2 121.0(2) . . ?
C6 C7 H71 119.5 . . ?
C2 C7 H71 119.5 . . ?
C13 C8 C9 117.83(18) . . ?
C13 C8 P1 122.44(15) . . ?
C9 C8 P1 119.41(15) . . ?
C10 C9 C8 121.05(19) . . ?
C10 C9 H91 119.5 . . ?
C8 C9 H91 119.5 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H101 119.7 . . ?
C9 C10 H101 119.7 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H111 120.5 . . ?
C12 C11 H111 120.5 . . ?
C11 C12 C13 120.9(2) . . ?
C11 C12 H121 119.6 . . ?
C13 C12 H121 119.6 . . ?
C8 C13 C12 120.68(19) . . ?
C8 C13 H131 119.7 . . ?
C12 C13 H131 119.7 . . ?
C15 C14 C19 119.22(18) . . ?
C15 C14 P1 119.52(14) . . ?
C19 C14 P1 121.07(15) . . ?
C14 C15 C16 120.82(18) . . ?
C14 C15 H151 119.6 . . ?
C16 C15 H151 119.6 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H161 120.4 . . ?
C15 C16 H161 120.4 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H171 119.8 . . ?
C18 C17 H171 119.8 . . ?
C19 C18 C17 120.21(19) . . ?
C19 C18 H181 119.9 . . ?
C17 C18 H181 119.9 . . ?
C18 C19 C14 120.0(2) . . ?
C18 C19 H191 120.0 . . ?
C14 C19 H191 120.0 . . ?
C1 P2 C32 114.29(9) . . ?
C1 P2 C26 117.72(9) . . ?
C32 P2 C26 102.90(9) . . ?
C1 P2 C20 116.19(9) . . ?
C32 P2 C20 101.99(9) . . ?
C26 P2 C20 101.53(9) . . ?
C25 C20 C21 118.79(17) . . ?
C25 C20 P2 119.99(15) . . ?
C21 C20 P2 120.99(15) . . ?
C22 C21 C20 120.69(19) . . ?
C22 C21 H211 119.7 . . ?
C20 C21 H211 119.7 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H221 120.1 . . ?
C21 C22 H221 120.1 . . ?
C22 C23 C24 119.95(19) . . ?
C22 C23 H231 120.0 . . ?
C24 C23 H231 120.0 . . ?
C23 C24 C25 120.36(19) . . ?
C23 C24 H241 119.8 . . ?
C25 C24 H241 119.8 . . ?
C20 C25 C24 120.44(19) . . ?
C20 C25 H251 119.8 . . ?
C24 C25 H251 119.8 . . ?
C31 C26 C27 118.37(18) . . ?
C31 C26 P2 119.18(14) . . ?
C27 C26 P2 122.44(15) . . ?
C28 C27 C26 120.48(19) . . ?
C28 C27 H271 119.8 . . ?
C26 C27 H271 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H281 119.7 . . ?
C27 C28 H281 119.7 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H291 120.2 . . ?
C30 C29 H291 120.2 . . ?
C29 C30 C31 120.31(19) . . ?
C29 C30 H301 119.8 . . ?
C31 C30 H301 119.8 . . ?
C30 C31 C26 120.74(18) . . ?
C30 C31 H311 119.6 . . ?
C26 C31 H311 119.6 . . ?
C37 C32 C33 118.57(18) . . ?
C37 C32 P2 122.34(16) . . ?
C33 C32 P2 118.85(15) . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H331 119.7 . . ?
C32 C33 H331 119.7 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H341 120.1 . . ?
C33 C34 H341 120.1 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H351 119.9 . . ?
C34 C35 H351 119.9 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H361 119.9 . . ?
C37 C36 H361 119.9 . . ?
C32 C37 C36 120.6(2) . . ?
C32 C37 H371 119.7 . . ?
C36 C37 H371 119.7 . . ?
N2 Fe1 N1 114.68(7) . . ?
N2 Fe1 C1 120.81(7) . . ?
N1 Fe1 C1 124.50(7) . . ?
Si1 N1 Si2 118.74(10) . . ?
Si1 N1 Fe1 126.22(10) . . ?
Si2 N1 Fe1 114.03(9) . . ?
N1 Si1 C39 113.51(10) . . ?
N1 Si1 C40 113.89(11) . . ?
C39 Si1 C40 105.56(11) . . ?
N1 Si1 C38 114.34(9) . . ?
C39 Si1 C38 105.65(12) . . ?
C40 Si1 C38 102.83(11) . . ?
Si1 C38 H381 109.5 . . ?
Si1 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
Si1 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
Si1 C39 H391 109.5 . . ?
Si1 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
Si1 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
Si1 C40 H401 109.5 . . ?
Si1 C40 H402 109.5 . . ?
H401 C40 H402 109.5 . . ?
Si1 C40 H403 109.5 . . ?
H401 C40 H403 109.5 . . ?
H402 C40 H403 109.5 . . ?
N1 Si2 C44 113.39(10) . . ?
N1 Si2 C41 112.26(10) . . ?
C44 Si2 C41 106.26(12) . . ?
N1 Si2 C42 114.51(12) . . ?
C44 Si2 C42 104.02(11) . . ?
C41 Si2 C42 105.59(12) . . ?
Si2 C41 H411 109.5 . . ?
Si2 C41 H412 109.5 . . ?
H411 C41 H412 109.5 . . ?
Si2 C41 H413 109.5 . . ?
H411 C41 H413 109.5 . . ?
H412 C41 H413 109.5 . . ?
Si2 C42 H421 109.5 . . ?
Si2 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
Si2 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
Si2 C44 H441 109.5 . . ?
Si2 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
Si2 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
Si3 N2 Si4 119.55(10) . . ?
Si3 N2 Fe1 119.05(9) . . ?
Si4 N2 Fe1 121.38(9) . . ?
N2 Si3 C47 113.59(9) . . ?
N2 Si3 C46 113.90(10) . . ?
C47 Si3 C46 103.37(11) . . ?
N2 Si3 C45 113.03(9) . . ?
C47 Si3 C45 106.17(11) . . ?
C46 Si3 C45 105.91(10) . . ?
Si3 C45 H451 109.5 . . ?
Si3 C45 H452 109.5 . . ?
H451 C45 H452 109.5 . . ?
Si3 C45 H453 109.5 . . ?
H451 C45 H453 109.5 . . ?
H452 C45 H453 109.5 . . ?
Si3 C46 H461 109.5 . . ?
Si3 C46 H462 109.5 . . ?
H461 C46 H462 109.5 . . ?
Si3 C46 H463 109.5 . . ?
H461 C46 H463 109.5 . . ?
H462 C46 H463 109.5 . . ?
Si3 C47 H471 109.5 . . ?
Si3 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
Si3 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
N2 Si4 C49 111.54(10) . . ?
N2 Si4 C50 112.39(10) . . ?
C49 Si4 C50 107.01(11) . . ?
N2 Si4 C48 114.61(10) . . ?
C49 Si4 C48 104.71(12) . . ?
C50 Si4 C48 105.96(12) . . ?
Si4 C48 H481 109.5 . . ?
Si4 C48 H482 109.5 . . ?
H481 C48 H482 109.5 . . ?
Si4 C48 H483 109.5 . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?
Si4 C49 H491 109.5 . . ?
Si4 C49 H492 109.5 . . ?
H491 C49 H492 109.5 . . ?
Si4 C49 H493 109.5 . . ?
H491 C49 H493 109.5 . . ?
H492 C49 H493 109.5 . . ?
Si4 C50 H501 109.5 . . ?
Si4 C50 H502 109.5 . . ?
H501 C50 H502 109.5 . . ?
Si4 C50 H503 109.5 . . ?
H501 C50 H503 109.5 . . ?
H502 C50 H503 109.5 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 H511 120.0 . . ?
C56 C51 H511 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H521 120.0 . . ?
C53 C52 H521 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H531 120.0 . . ?
C52 C53 H531 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H541 120.0 . . ?
C53 C54 H541 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H551 120.0 . . ?
C56 C55 H551 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 C57 120.5(3) . . ?
C51 C56 C57 119.4(3) . . ?
C56 C57 H571 109.5 . . ?
C56 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C56 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C64 120.9(5) . . ?
C63 C58 C64 119.0(5) . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H591 120.0 . . ?
C60 C59 H591 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H601 120.0 . . ?
C61 C60 H601 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H611 120.0 . . ?
C60 C61 H611 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H621 120.0 . . ?
C63 C62 H621 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H631 120.0 . . ?
C58 C63 H631 120.0 . . ?
C58 C64 H641 109.5 . . ?
C58 C64 H642 109.5 . . ?
H641 C64 H642 109.5 . . ?
C58 C64 H643 109.5 . . ?
H641 C64 H643 109.5 . . ?
H642 C64 H643 109.5 . . ?

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_kuzu89
_database_code_depnum_ccdc_archive 'CCDC 1965231'
loop_
_audit_author_name
_audit_author_address
'Bernhard Neumueller'
;Fachbereich Chemie der Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-11-12 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H69 Fe N2 P2 Si4'
_chemical_formula_sum            'C42 H69 Fe N2 P2 Si4'
_chemical_formula_weight         832.14

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'
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'
P P 0.1023 0.0942 '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'

_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                   11.215(1)
_cell_length_b                   13.123(1)
_cell_length_c                   16.998(1)
_cell_angle_alpha                88.64(1)
_cell_angle_beta                 83.80(1)
_cell_angle_gamma                71.76(1)
_cell_volume                     2361.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9000
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      25.2

_exptl_crystal_description       rods
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             894
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'X-red32/X-area (Stoe)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'IPDS 2T (Stoe)'
_diffrn_measurement_method       'IPDS 2T (Stoe)'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18999
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         25.894
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9089
_reflns_number_gt                7914
_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       'IPDS 2T (Stoe)'
_computing_cell_refinement       'IPDS 2T (Stoe)'
_computing_data_reduction        'IPDS 2T (Stoe)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX (Farrugia, 2012)'
_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)+(0.0447P)²+0.3287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   calculated
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9089
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Fe1 Fe 0.20770(2) 0.31650(2) 0.74459(2) 0.02082(6) Uani 1 1 d . . . . .
Si1 Si -0.06136(4) 0.29892(4) 0.82675(2) 0.02411(10) Uani 1 1 d . . . . .
Si2 Si 0.33764(4) 0.44868(4) 0.62206(3) 0.02952(11) Uani 1 1 d . . . . .
Si3 Si -0.03654(4) 0.36185(3) 0.65803(2) 0.02339(10) Uani 1 1 d . . . . .
Si4 Si 0.20510(4) 0.55576(4) 0.77359(3) 0.02862(10) Uani 1 1 d . . . . .
C1 C 0.34514(14) 0.17335(12) 0.77125(8) 0.0224(3) Uani 1 1 d . . . . .
P1 P 0.47681(4) 0.17515(3) 0.81100(2) 0.02214(9) Uani 1 1 d . . . . .
C2 C 0.55928(15) 0.25630(14) 0.75641(10) 0.0304(4) Uani 1 1 d . . . . .
H21 H 0.590274 0.225451 0.703327 0.0472(7) Uiso 1 1 calc R U . . .
H22 H 0.630821 0.258332 0.784042 0.0472(7) Uiso 1 1 calc R U . . .
H23 H 0.501687 0.329330 0.752117 0.0472(7) Uiso 1 1 calc R U . . .
C3 C 0.59488(14) 0.04661(13) 0.82321(9) 0.0254(3) Uani 1 1 d . . . . .
C4 C 0.57834(16) -0.01789(13) 0.88718(9) 0.0294(3) Uani 1 1 d . . . . .
H41 H 0.506421 0.006964 0.924943 0.035 Uiso 1 1 calc R U . . .
C5 C 0.66579(17) -0.11810(14) 0.89635(11) 0.0368(4) Uani 1 1 d . . . . .
H51 H 0.653607 -0.161525 0.940078 0.044 Uiso 1 1 calc R U . . .
C6 C 0.77064(18) -0.15427(16) 0.84148(12) 0.0431(5) Uani 1 1 d . . . . .
H61 H 0.830742 -0.222639 0.847614 0.052 Uiso 1 1 calc R U . . .
C7 C 0.78825(17) -0.09126(16) 0.77774(12) 0.0425(4) Uani 1 1 d . . . . .
H71 H 0.860299 -0.116633 0.740134 0.051 Uiso 1 1 calc R U . . .
C8 C 0.70134(15) 0.00876(14) 0.76841(10) 0.0326(4) Uani 1 1 d . . . . .
H81 H 0.714231 0.051747 0.724559 0.0472(7) Uiso 1 1 calc R U . . .
C9 C 0.44959(15) 0.23871(13) 0.90831(9) 0.0253(3) Uani 1 1 d . . . . .
C10 C 0.55027(16) 0.22418(14) 0.95381(10) 0.0325(4) Uani 1 1 d . . . . .
H101 H 0.630381 0.174428 0.936816 0.0472(7) Uiso 1 1 calc R U . . .
C11 C 0.53387(17) 0.28195(15) 1.02357(11) 0.0391(4) Uani 1 1 d . . . . .
H111 H 0.602340 0.270902 1.054574 0.0472(7) Uiso 1 1 calc R U . . .
C12 C 0.41808(18) 0.35559(15) 1.04805(10) 0.0382(4) Uani 1 1 d . . . . .
H121 H 0.407603 0.396527 1.095100 0.0472(7) Uiso 1 1 calc R U . . .
C13 C 0.31740(17) 0.36967(14) 1.00399(10) 0.0350(4) Uani 1 1 d . . . . .
H131 H 0.237461 0.419507 1.021215 0.0472(7) Uiso 1 1 calc R U . . .
C14 C 0.33322(15) 0.31085(13) 0.93450(9) 0.0287(3) Uani 1 1 d . . . . .
H141 H 0.263617 0.320240 0.904737 0.0472(7) Uiso 1 1 calc R U . . .
P2 P 0.32285(4) 0.05562(3) 0.74980(2) 0.02175(9) Uani 1 1 d . . . . .
C15 C 0.20970(15) 0.07525(13) 0.67861(9) 0.0270(3) Uani 1 1 d . . . . .
H151 H 0.243083 0.100049 0.628696 0.0472(7) Uiso 1 1 calc R U . . .
H152 H 0.130475 0.129068 0.698958 0.0472(7) Uiso 1 1 calc R U . . .
H153 H 0.194081 0.007286 0.669485 0.0472(7) Uiso 1 1 calc R U . . .
C16 C 0.25702(14) -0.00842(12) 0.83231(9) 0.0241(3) Uani 1 1 d . . . . .
C17 C 0.20793(15) -0.09214(13) 0.82091(10) 0.0288(3) Uani 1 1 d . . . . .
H171 H 0.215170 -0.121623 0.769444 0.0472(7) Uiso 1 1 calc R U . . .
C18 C 0.14884(16) -0.13206(14) 0.88446(10) 0.0325(4) Uani 1 1 d . . . . .
H181 H 0.115101 -0.188494 0.876289 0.0472(7) Uiso 1 1 calc R U . . .
C19 C 0.13859(15) -0.09037(14) 0.95978(10) 0.0312(4) Uani 1 1 d . . . . .
H191 H 0.097620 -0.117929 1.003106 0.0472(7) Uiso 1 1 calc R U . . .
C20 C 0.18810(15) -0.00844(14) 0.97194(9) 0.0299(3) Uani 1 1 d . . . . .
H201 H 0.181997 0.019742 1.023714 0.0472(7) Uiso 1 1 calc R U . . .
C21 C 0.24654(14) 0.03241(13) 0.90854(9) 0.0262(3) Uani 1 1 d . . . . .
H211 H 0.279875 0.088952 0.917147 0.0472(7) Uiso 1 1 calc R U . . .
C22 C 0.45803(15) -0.04803(13) 0.70146(9) 0.0258(3) Uani 1 1 d . . . . .
C23 C 0.50334(16) -0.15174(14) 0.73067(10) 0.0318(4) Uani 1 1 d . . . . .
H231 H 0.465725 -0.170358 0.779370 0.0472(7) Uiso 1 1 calc R U . . .
C24 C 0.60361(18) -0.22783(15) 0.68844(11) 0.0397(4) Uani 1 1 d . . . . .
H241 H 0.634121 -0.298374 0.708519 0.0472(7) Uiso 1 1 calc R U . . .
C25 C 0.65918(18) -0.20190(16) 0.61770(11) 0.0425(4) Uani 1 1 d . . . . .
H251 H 0.727424 -0.254425 0.589097 0.0472(7) Uiso 1 1 calc R U . . .
C26 C 0.61496(17) -0.09868(16) 0.58845(10) 0.0393(4) Uani 1 1 d . . . . .
H261 H 0.653071 -0.080522 0.539754 0.0472(7) Uiso 1 1 calc R U . . .
C27 C 0.51541(16) -0.02220(14) 0.63013(10) 0.0317(4) Uani 1 1 d . . . . .
H271 H 0.485940 0.048416 0.610013 0.0472(7) Uiso 1 1 calc R U . . .
N1 N 0.25737(12) 0.44427(11) 0.71332(7) 0.0260(3) Uani 1 1 d . . . . .
C28 C 0.07454(17) 0.55127(14) 0.85056(10) 0.0353(4) Uani 1 1 d . . . . .
H281 H 0.106352 0.492638 0.887192 0.0472(7) Uiso 1 1 calc R U . . .
H282 H 0.005777 0.539298 0.824953 0.0472(7) Uiso 1 1 calc R U . . .
H283 H 0.043050 0.619517 0.879880 0.0472(7) Uiso 1 1 calc R U . . .
C29 C 0.13842(18) 0.68343(14) 0.71800(11) 0.0385(4) Uani 1 1 d . . . . .
H291 H 0.074575 0.675034 0.685848 0.0472(7) Uiso 1 1 calc R U . . .
H292 H 0.206447 0.698776 0.683504 0.0472(7) Uiso 1 1 calc R U . . .
H293 H 0.099580 0.742851 0.755754 0.0472(7) Uiso 1 1 calc R U . . .
C30 C 0.33437(18) 0.57410(15) 0.82828(12) 0.0400(4) Uani 1 1 d . . . . .
H301 H 0.376061 0.507004 0.854449 0.0472(7) Uiso 1 1 calc R U . . .
H302 H 0.298076 0.631323 0.868068 0.0472(7) Uiso 1 1 calc R U . . .
H303 H 0.396263 0.593512 0.790781 0.0472(7) Uiso 1 1 calc R U . . .
C31 C 0.23422(17) 0.52977(15) 0.54810(10) 0.0371(4) Uani 1 1 d . . . . .
H311 H 0.154902 0.512453 0.551972 0.0472(7) Uiso 1 1 calc R U . . .
H312 H 0.277722 0.512725 0.494602 0.0472(7) Uiso 1 1 calc R U . . .
H313 H 0.216141 0.606374 0.559176 0.0472(7) Uiso 1 1 calc R U . . .
C32 C 0.46675(19) 0.51141(18) 0.62583(12) 0.0450(5) Uani 1 1 d . . . . .
H321 H 0.526566 0.470805 0.661945 0.0472(7) Uiso 1 1 calc R U . . .
H322 H 0.429840 0.585766 0.644762 0.0472(7) Uiso 1 1 calc R U . . .
H323 H 0.511041 0.510289 0.572743 0.0472(7) Uiso 1 1 calc R U . . .
C33 C 0.41444(17) 0.31167(16) 0.57690(10) 0.0366(4) Uani 1 1 d . . . . .
H331 H 0.359415 0.267170 0.589816 0.0472(7) Uiso 1 1 calc R U . . .
H332 H 0.495552 0.278494 0.597972 0.0472(7) Uiso 1 1 calc R U . . .
H333 H 0.428494 0.317760 0.519305 0.0472(7) Uiso 1 1 calc R U . . .
N2 N 0.03021(12) 0.31968(10) 0.74445(7) 0.0233(3) Uani 1 1 d . . . . .
C34 C 0.07695(16) 0.31644(14) 0.56683(9) 0.0312(4) Uani 1 1 d . . . . .
H341 H 0.154978 0.332918 0.572614 0.0472(7) Uiso 1 1 calc R U . . .
H342 H 0.038953 0.353789 0.520679 0.0472(7) Uiso 1 1 calc R U . . .
H343 H 0.096176 0.238881 0.559561 0.0472(7) Uiso 1 1 calc R U . . .
C35 C -0.10199(17) 0.51169(14) 0.65513(10) 0.0337(4) Uani 1 1 d . . . . .
H351 H -0.169130 0.537120 0.698683 0.0472(7) Uiso 1 1 calc R U . . .
H352 H -0.136507 0.533357 0.604577 0.0472(7) Uiso 1 1 calc R U . . .
H353 H -0.034590 0.543003 0.660610 0.0472(7) Uiso 1 1 calc R U . . .
C36 C -0.16639(16) 0.30503(15) 0.64184(10) 0.0322(4) Uani 1 1 d . . . . .
H361 H -0.234003 0.327514 0.685453 0.0472(7) Uiso 1 1 calc R U . . .
H362 H -0.132889 0.226521 0.639865 0.0472(7) Uiso 1 1 calc R U . . .
H363 H -0.200037 0.331416 0.591766 0.0472(7) Uiso 1 1 calc R U . . .
C37 C 0.00955(16) 0.29804(14) 0.92207(9) 0.0312(4) Uani 1 1 d . . . . .
H371 H 0.093123 0.243861 0.918755 0.0472(7) Uiso 1 1 calc R U . . .
H372 H -0.045184 0.280921 0.965836 0.0472(7) Uiso 1 1 calc R U . . .
H373 H 0.017709 0.368861 0.931349 0.0472(7) Uiso 1 1 calc R U . . .
C38 C -0.09186(15) 0.16598(14) 0.82256(9) 0.0294(3) Uani 1 1 d . . . . .
H381 H -0.014329 0.107836 0.830316 0.0472(7) Uiso 1 1 calc R U . . .
H382 H -0.118681 0.157164 0.770838 0.0472(7) Uiso 1 1 calc R U . . .
H383 H -0.158439 0.163810 0.864330 0.0472(7) Uiso 1 1 calc R U . . .
C39 C -0.21828(15) 0.40693(14) 0.84302(10) 0.0327(4) Uani 1 1 d . . . . .
H391 H -0.204766 0.476460 0.849063 0.0472(7) Uiso 1 1 calc R U . . .
H392 H -0.266246 0.391584 0.891000 0.0472(7) Uiso 1 1 calc R U . . .
H393 H -0.265612 0.409050 0.797477 0.0472(7) Uiso 1 1 calc R U . . .
C40 C 0.07171(17) -0.02080(15) 0.49425(11) 0.0388(4) Uani 1 1 d . . . . .
H401 H 0.098393 -0.037144 0.439147 0.0472(7) Uiso 1 1 d R U . . .
H402 H 0.104043 0.034946 0.508757 0.0472(7) Uiso 1 1 d R U . . .
C41 C 0.12882(18) -0.11983(15) 0.54178(12) 0.0402(4) Uani 1 1 d . . . . .
H411 H 0.095902 -0.175465 0.527801 0.0472(7) Uiso 1 1 d R U . . .
H412 H 0.103412 -0.103365 0.596981 0.0472(7) Uiso 1 1 d R U . . .
C42 C 0.27228(19) -0.16097(17) 0.52808(13) 0.0478(5) Uani 1 1 d . . . . .
H421 H 0.303483 -0.223570 0.559466 0.0472(7) Uiso 1 1 d R U . . .
H422 H 0.298143 -0.178920 0.473106 0.0472(7) Uiso 1 1 d R U . . .
H423 H 0.305723 -0.106110 0.542986 0.0472(7) Uiso 1 1 d 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 1.9704(13) . ?
Fe1 N2 1.9782(13) . ?
Fe1 C1 2.0995(15) . ?
Si1 N2 1.7124(13) . ?
Si1 C37 1.8787(16) . ?
Si1 C39 1.8800(18) . ?
Si1 C38 1.8842(17) . ?
Si2 N1 1.7167(14) . ?
Si2 C33 1.875(2) . ?
Si2 C31 1.8807(17) . ?
Si2 C32 1.8834(18) . ?
Si3 N2 1.7217(12) . ?
Si3 C35 1.8728(18) . ?
Si3 C34 1.8765(17) . ?
Si3 C36 1.8785(16) . ?
Si4 N1 1.7142(14) . ?
Si4 C28 1.8697(19) . ?
Si4 C30 1.8825(18) . ?
Si4 C29 1.8847(18) . ?
C1 P2 1.6942(15) . ?
C1 P1 1.6960(14) . ?
P1 C2 1.7986(16) . ?
P1 C3 1.8128(16) . ?
P1 C9 1.8225(16) . ?
C2 H21 0.9800 . ?
C2 H22 0.9800 . ?
C2 H23 0.9800 . ?
C3 C4 1.394(2) . ?
C3 C8 1.397(2) . ?
C4 C5 1.390(2) . ?
C4 H41 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H51 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H61 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H71 0.9500 . ?
C8 H81 0.9500 . ?
C9 C14 1.385(2) . ?
C9 C10 1.399(2) . ?
C10 C11 1.387(2) . ?
C10 H101 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H111 0.9500 . ?
C12 C13 1.384(2) . ?
C12 H121 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H131 0.9500 . ?
C14 H141 0.9500 . ?
P2 C15 1.8036(15) . ?
P2 C22 1.8212(16) . ?
P2 C16 1.8241(16) . ?
C15 H151 0.9800 . ?
C15 H152 0.9800 . ?
C15 H153 0.9800 . ?
C16 C21 1.393(2) . ?
C16 C17 1.400(2) . ?
C17 C18 1.384(2) . ?
C17 H171 0.9500 . ?
C18 C19 1.384(2) . ?
C18 H181 0.9500 . ?
C19 C20 1.384(2) . ?
C19 H191 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H201 0.9500 . ?
C21 H211 0.9500 . ?
C22 C23 1.395(2) . ?
C22 C27 1.396(2) . ?
C23 C24 1.391(3) . ?
C23 H231 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H241 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H251 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H261 0.9500 . ?
C27 H271 0.9500 . ?
C28 H281 0.9800 . ?
C28 H282 0.9800 . ?
C28 H283 0.9800 . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C31 H311 0.9800 . ?
C31 H312 0.9800 . ?
C31 H313 0.9800 . ?
C32 H321 0.9800 . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C33 H331 0.9800 . ?
C33 H332 0.9800 . ?
C33 H333 0.9800 . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
C35 H351 0.9800 . ?
C35 H352 0.9800 . ?
C35 H353 0.9800 . ?
C36 H361 0.9800 . ?
C36 H362 0.9800 . ?
C36 H363 0.9800 . ?
C37 H371 0.9800 . ?
C37 H372 0.9800 . ?
C37 H373 0.9800 . ?
C38 H381 0.9800 . ?
C38 H382 0.9800 . ?
C38 H383 0.9800 . ?
C39 H391 0.9800 . ?
C39 H392 0.9800 . ?
C39 H393 0.9800 . ?
C40 C41 1.514(3) . ?
C40 C40 1.520(4) 2_556 ?
C40 H401 0.9600 . ?
C40 H402 0.9599 . ?
C41 C42 1.522(3) . ?
C41 H411 0.9601 . ?
C41 H412 0.9600 . ?
C42 H421 0.9600 . ?
C42 H422 0.9601 . ?
C42 H423 0.9599 . ?

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 120.21(5) . . ?
N1 Fe1 C1 120.03(6) . . ?
N2 Fe1 C1 119.64(6) . . ?
N2 Si1 C37 114.19(7) . . ?
N2 Si1 C39 112.87(7) . . ?
C37 Si1 C39 103.73(8) . . ?
N2 Si1 C38 112.13(7) . . ?
C37 Si1 C38 105.29(8) . . ?
C39 Si1 C38 107.95(8) . . ?
N1 Si2 C33 112.22(8) . . ?
N1 Si2 C31 113.31(8) . . ?
C33 Si2 C31 106.37(8) . . ?
N1 Si2 C32 112.62(8) . . ?
C33 Si2 C32 106.56(9) . . ?
C31 Si2 C32 105.19(8) . . ?
N2 Si3 C35 111.34(7) . . ?
N2 Si3 C34 113.32(7) . . ?
C35 Si3 C34 107.64(8) . . ?
N2 Si3 C36 113.31(7) . . ?
C35 Si3 C36 108.07(8) . . ?
C34 Si3 C36 102.63(8) . . ?
N1 Si4 C28 112.99(7) . . ?
N1 Si4 C30 112.10(8) . . ?
C28 Si4 C30 106.40(9) . . ?
N1 Si4 C29 112.89(8) . . ?
C28 Si4 C29 104.75(9) . . ?
C30 Si4 C29 107.16(8) . . ?
P2 C1 P1 120.76(9) . . ?
P2 C1 Fe1 118.19(7) . . ?
P1 C1 Fe1 121.04(8) . . ?
C1 P1 C2 113.15(7) . . ?
C1 P1 C3 116.85(7) . . ?
C2 P1 C3 105.67(8) . . ?
C1 P1 C9 115.40(7) . . ?
C2 P1 C9 100.02(8) . . ?
C3 P1 C9 103.90(7) . . ?
P1 C2 H21 109.5 . . ?
P1 C2 H22 109.5 . . ?
H21 C2 H22 109.5 . . ?
P1 C2 H23 109.5 . . ?
H21 C2 H23 109.5 . . ?
H22 C2 H23 109.5 . . ?
C4 C3 C8 118.75(15) . . ?
C4 C3 P1 119.86(12) . . ?
C8 C3 P1 121.37(13) . . ?
C5 C4 C3 120.80(16) . . ?
C5 C4 H41 119.6 . . ?
C3 C4 H41 119.6 . . ?
C6 C5 C4 119.64(18) . . ?
C6 C5 H51 120.2 . . ?
C4 C5 H51 120.2 . . ?
C7 C6 C5 120.21(17) . . ?
C7 C6 H61 119.9 . . ?
C5 C6 H61 119.9 . . ?
C6 C7 C8 120.33(18) . . ?
C6 C7 H71 119.8 . . ?
C8 C7 H71 119.8 . . ?
C7 C8 C3 120.27(17) . . ?
C7 C8 H81 119.9 . . ?
C3 C8 H81 119.9 . . ?
C14 C9 C10 118.92(14) . . ?
C14 C9 P1 120.76(11) . . ?
C10 C9 P1 119.94(12) . . ?
C11 C10 C9 120.40(16) . . ?
C11 C10 H101 119.8 . . ?
C9 C10 H101 119.8 . . ?
C12 C11 C10 120.11(15) . . ?
C12 C11 H111 119.9 . . ?
C10 C11 H111 119.9 . . ?
C11 C12 C13 119.96(16) . . ?
C11 C12 H121 120.0 . . ?
C13 C12 H121 120.0 . . ?
C12 C13 C14 120.02(16) . . ?
C12 C13 H131 120.0 . . ?
C14 C13 H131 120.0 . . ?
C9 C14 C13 120.57(14) . . ?
C9 C14 H141 119.7 . . ?
C13 C14 H141 119.7 . . ?
C1 P2 C15 110.67(7) . . ?
C1 P2 C22 116.98(7) . . ?
C15 P2 C22 101.75(7) . . ?
C1 P2 C16 115.72(7) . . ?
C15 P2 C16 103.46(7) . . ?
C22 P2 C16 106.56(7) . . ?
P2 C15 H151 109.5 . . ?
P2 C15 H152 109.5 . . ?
H151 C15 H152 109.5 . . ?
P2 C15 H153 109.5 . . ?
H151 C15 H153 109.5 . . ?
H152 C15 H153 109.5 . . ?
C21 C16 C17 118.74(14) . . ?
C21 C16 P2 119.01(12) . . ?
C17 C16 P2 122.07(12) . . ?
C18 C17 C16 120.14(15) . . ?
C18 C17 H171 119.9 . . ?
C16 C17 H171 119.9 . . ?
C19 C18 C17 120.47(15) . . ?
C19 C18 H181 119.8 . . ?
C17 C18 H181 119.8 . . ?
C18 C19 C20 119.91(15) . . ?
C18 C19 H191 120.0 . . ?
C20 C19 H191 120.0 . . ?
C19 C20 C21 119.92(15) . . ?
C19 C20 H201 120.0 . . ?
C21 C20 H201 120.0 . . ?
C20 C21 C16 120.81(15) . . ?
C20 C21 H211 119.6 . . ?
C16 C21 H211 119.6 . . ?
C23 C22 C27 119.04(15) . . ?
C23 C22 P2 123.39(12) . . ?
C27 C22 P2 117.53(12) . . ?
C24 C23 C22 119.95(16) . . ?
C24 C23 H231 120.0 . . ?
C22 C23 H231 120.0 . . ?
C25 C24 C23 120.65(17) . . ?
C25 C24 H241 119.7 . . ?
C23 C24 H241 119.7 . . ?
C24 C25 C26 119.72(17) . . ?
C24 C25 H251 120.1 . . ?
C26 C25 H251 120.1 . . ?
C27 C26 C25 120.11(17) . . ?
C27 C26 H261 119.9 . . ?
C25 C26 H261 119.9 . . ?
C26 C27 C22 120.52(17) . . ?
C26 C27 H271 119.7 . . ?
C22 C27 H271 119.7 . . ?
Si4 N1 Si2 120.31(8) . . ?
Si4 N1 Fe1 119.19(7) . . ?
Si2 N1 Fe1 120.14(7) . . ?
Si4 C28 H281 109.5 . . ?
Si4 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
Si4 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
Si4 C29 H291 109.5 . . ?
Si4 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
Si4 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
Si4 C30 H301 109.5 . . ?
Si4 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
Si4 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
Si2 C31 H311 109.5 . . ?
Si2 C31 H312 109.5 . . ?
H311 C31 H312 109.5 . . ?
Si2 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
Si2 C32 H321 109.5 . . ?
Si2 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
Si2 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
Si2 C33 H331 109.5 . . ?
Si2 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
Si2 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
Si1 N2 Si3 119.98(7) . . ?
Si1 N2 Fe1 123.85(7) . . ?
Si3 N2 Fe1 115.69(7) . . ?
Si3 C34 H341 109.5 . . ?
Si3 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
Si3 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
Si3 C35 H351 109.5 . . ?
Si3 C35 H352 109.5 . . ?
H351 C35 H352 109.5 . . ?
Si3 C35 H353 109.5 . . ?
H351 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
Si3 C36 H361 109.5 . . ?
Si3 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
Si3 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
Si1 C37 H371 109.5 . . ?
Si1 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
Si1 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
Si1 C38 H381 109.5 . . ?
Si1 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
Si1 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
Si1 C39 H391 109.5 . . ?
Si1 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
Si1 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
C41 C40 C40 114.1(2) . 2_556 ?
C41 C40 H401 108.7 . . ?
C40 C40 H401 108.6 2_556 . ?
C41 C40 H402 108.7 . . ?
C40 C40 H402 108.8 2_556 . ?
H401 C40 H402 107.8 . . ?
C40 C41 C42 113.06(17) . . ?
C40 C41 H411 108.8 . . ?
C42 C41 H411 109.0 . . ?
C40 C41 H412 108.8 . . ?
C42 C41 H412 109.2 . . ?
H411 C41 H412 107.9 . . ?
C41 C42 H421 109.6 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.3 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_p212121
_database_code_depnum_ccdc_archive 'CCDC 1966059'
loop_
_audit_author_name
_audit_author_address
'Andreas Eichhoefer'
;KIT Campus North, Institute of Nanotechnology
Germany
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2020-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H62 Fe N2 P2 Si4'
_chemical_formula_sum            'C39 H62 Fe N2 P2 Si4'
_chemical_formula_weight         789.05
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.3110(8)
_cell_length_b                   16.4794(7)
_cell_length_c                   21.9452(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4452.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29797
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.8731
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedra
_exptl_crystal_F_000             1688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 4 -1 0.2260
0 -1 1 0.2000
-2 6 5 0.2650
0 3 -4 0.1890
1 3 4 0.2520
-6 -5 -1 0.2070
3 -6 1 0.1500
-1 -6 -3 0.2160
7 -2 1 0.1930

_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.44
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29404
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.949
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                9194
_reflns_number_total             10570
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL 2014/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 3710 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         10570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      0.921
_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)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0549
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.34470(2) 0.35528(2) 0.20871(2) 0.01454(7) Uani 1 1 d . . . . .
P2 P 0.22727(4) 0.36580(4) 0.07325(2) 0.01461(11) Uani 1 1 d . . . . .
P3 P 0.36842(4) 0.50392(4) 0.11020(3) 0.01572(11) Uani 1 1 d . . . . .
Si1 Si 0.59814(5) 0.31488(4) 0.19448(3) 0.02137(14) Uani 1 1 d . . . . .
Si2 Si 0.52119(5) 0.37722(4) 0.31437(3) 0.02149(14) Uani 1 1 d . . . . .
Si3 Si 0.22832(6) 0.20781(5) 0.27490(3) 0.02810(16) Uani 1 1 d . . . . .
Si4 Si 0.12086(5) 0.37232(5) 0.28079(3) 0.02754(16) Uani 1 1 d . . . . .
N1 N 0.49572(13) 0.35179(13) 0.23995(8) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.22287(15) 0.30877(13) 0.25692(9) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.31159(17) 0.41152(14) 0.12412(10) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.10038(18) 0.41815(15) 0.05481(11) 0.0203(5) Uani 1 1 d . . . . .
C3 C 0.05268(19) 0.46418(17) 0.10006(13) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.0889 0.4706 0.1380 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0474(2) 0.5013(2) 0.09103(16) 0.0441(8) Uani 1 1 d . . . . .
H4 H -0.0790 0.5329 0.1226 0.053 Uiso 1 1 calc R U . . .
C5 C -0.1003(2) 0.4924(2) 0.03655(16) 0.0453(8) Uani 1 1 d . . . . .
H5 H -0.1687 0.5177 0.0302 0.054 Uiso 1 1 calc R U . . .
C6 C -0.0540(2) 0.4464(2) -0.00919(14) 0.0390(7) Uani 1 1 d . . . . .
H6 H -0.0903 0.4408 -0.0471 0.047 Uiso 1 1 calc R U . . .
C7 C 0.0453(2) 0.40850(18) -0.00011(12) 0.0294(6) Uani 1 1 d . . . . .
H7 H 0.0758 0.3759 -0.0314 0.035 Uiso 1 1 calc R U . . .
C8 C 0.28397(17) 0.33962(14) -0.00078(10) 0.0189(5) Uani 1 1 d . . . . .
C9 C 0.33017(19) 0.26350(16) -0.01093(11) 0.0247(5) Uani 1 1 d . . . . .
H9 H 0.3267 0.2232 0.0200 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3812(2) 0.2462(2) -0.06597(12) 0.0349(7) Uani 1 1 d . . . . .
H10 H 0.4113 0.1939 -0.0728 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3882(2) 0.3047(2) -0.11037(13) 0.0396(8) Uani 1 1 d . . . . .
H11 H 0.4244 0.2930 -0.1476 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3428(2) 0.3802(2) -0.10116(11) 0.0384(7) Uani 1 1 d . . . . .
H12 H 0.3474 0.4202 -0.1322 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2903(2) 0.39788(18) -0.04643(12) 0.0293(6) Uani 1 1 d . . . . .
H13 H 0.2588 0.4499 -0.0404 0.035 Uiso 1 1 calc R U . . .
C14 C 0.18025(18) 0.27103(15) 0.10400(11) 0.0215(5) Uani 1 1 d . . . . .
H14A H 0.1418 0.2810 0.1424 0.032 Uiso 1 1 calc R U . . .
H14B H 0.2425 0.2353 0.1115 0.032 Uiso 1 1 calc R U . . .
H14C H 0.1308 0.2451 0.0749 0.032 Uiso 1 1 calc R U . . .
C15 C 0.47613(17) 0.50858(15) 0.05318(11) 0.0203(5) Uani 1 1 d . . . . .
C16 C 0.5225(2) 0.58290(17) 0.03696(13) 0.0316(6) Uani 1 1 d . . . . .
H16 H 0.4983 0.6316 0.0558 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6040(2) 0.5854(2) -0.00679(15) 0.0426(8) Uani 1 1 d . . . . .
H17 H 0.6360 0.6359 -0.0175 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6386(2) 0.5160(2) -0.03448(14) 0.0412(8) Uani 1 1 d . . . . .
H18 H 0.6926 0.5186 -0.0653 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5953(2) 0.4422(2) -0.01787(14) 0.0390(7) Uani 1 1 d . . . . .
H19 H 0.6206 0.3938 -0.0366 0.047 Uiso 1 1 calc R U . . .
C20 C 0.51465(19) 0.43855(17) 0.02634(12) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.4858 0.3875 0.0382 0.032 Uiso 1 1 calc R U . . .
C21 C 0.27427(18) 0.58371(14) 0.08698(11) 0.0194(5) Uani 1 1 d . . . . .
C22 C 0.2126(2) 0.62432(16) 0.13039(12) 0.0275(5) Uani 1 1 d . . . . .
H22 H 0.2256 0.6148 0.1725 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1325(2) 0.67861(18) 0.11294(14) 0.0379(7) Uani 1 1 d . . . . .
H23 H 0.0917 0.7067 0.1431 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1117(2) 0.69205(18) 0.05197(15) 0.0400(7) Uani 1 1 d . . . . .
H24 H 0.0548 0.7275 0.0400 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1741(2) 0.65373(18) 0.00849(13) 0.0370(7) Uani 1 1 d . . . . .
H25 H 0.1614 0.6641 -0.0335 0.044 Uiso 1 1 calc R U . . .
C26 C 0.2551(2) 0.60030(16) 0.02563(12) 0.0277(5) Uani 1 1 d . . . . .
H26 H 0.2982 0.5747 -0.0047 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4327(2) 0.54183(15) 0.17804(11) 0.0246(5) Uani 1 1 d . . . . .
H27A H 0.4692 0.5933 0.1689 0.037 Uiso 1 1 calc R U . . .
H27B H 0.4862 0.5023 0.1925 0.037 Uiso 1 1 calc R U . . .
H27C H 0.3777 0.5507 0.2096 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6891(2) 0.24182(19) 0.23607(14) 0.0346(7) Uani 1 1 d . . . . .
H28A H 0.7242 0.2697 0.2702 0.052 Uiso 1 1 calc R U . . .
H28B H 0.7446 0.2212 0.2081 0.052 Uiso 1 1 calc R U . . .
H28C H 0.6457 0.1964 0.2516 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6878(2) 0.39745(19) 0.16282(14) 0.0340(6) Uani 1 1 d . . . . .
H29A H 0.6445 0.4335 0.1369 0.051 Uiso 1 1 calc R U . . .
H29B H 0.7462 0.3731 0.1386 0.051 Uiso 1 1 calc R U . . .
H29C H 0.7192 0.4287 0.1965 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5451(2) 0.25538(19) 0.12775(13) 0.0335(6) Uani 1 1 d . . . . .
H30A H 0.5221 0.2015 0.1415 0.050 Uiso 1 1 calc R U . . .
H30B H 0.6026 0.2497 0.0971 0.050 Uiso 1 1 calc R U . . .
H30C H 0.4831 0.2839 0.1098 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6547(2) 0.4308(2) 0.32638(14) 0.0423(7) Uani 1 1 d . . . . .
H31A H 0.7143 0.3952 0.3138 0.063 Uiso 1 1 calc R U . . .
H31B H 0.6629 0.4444 0.3696 0.063 Uiso 1 1 calc R U . . .
H31C H 0.6562 0.4806 0.3020 0.063 Uiso 1 1 calc R U . . .
C32 C 0.5254(2) 0.28737(19) 0.36700(12) 0.0350(6) Uani 1 1 d . . . . .
H32A H 0.4587 0.2556 0.3623 0.052 Uiso 1 1 calc R U . . .
H32B H 0.5316 0.3062 0.4092 0.052 Uiso 1 1 calc R U . . .
H32C H 0.5883 0.2534 0.3569 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4153(2) 0.4474(2) 0.34576(13) 0.0387(7) Uani 1 1 d . . . . .
H33A H 0.4182 0.4992 0.3240 0.058 Uiso 1 1 calc R U . . .
H33B H 0.4290 0.4565 0.3892 0.058 Uiso 1 1 calc R U . . .
H33C H 0.3433 0.4230 0.3405 0.058 Uiso 1 1 calc R U . . .
C34 C 0.3525(2) 0.15964(17) 0.24100(14) 0.0392(7) Uani 1 1 d . . . . .
H34A H 0.3479 0.1618 0.1965 0.059 Uiso 1 1 calc R U . . .
H34B H 0.3572 0.1030 0.2543 0.059 Uiso 1 1 calc R U . . .
H34C H 0.4173 0.1891 0.2546 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2313(3) 0.1862(2) 0.35900(15) 0.0516(9) Uani 1 1 d . . . . .
H35A H 0.2790 0.2253 0.3793 0.077 Uiso 1 1 calc R U . . .
H35B H 0.2586 0.1311 0.3659 0.077 Uiso 1 1 calc R U . . .
H35C H 0.1577 0.1909 0.3756 0.077 Uiso 1 1 calc R U . . .
C36 C 0.1105(2) 0.1469(2) 0.24486(16) 0.0481(8) Uani 1 1 d . . . . .
H36A H 0.0426 0.1682 0.2618 0.072 Uiso 1 1 calc R U . . .
H36B H 0.1191 0.0900 0.2568 0.072 Uiso 1 1 calc R U . . .
H36C H 0.1085 0.1509 0.2003 0.072 Uiso 1 1 calc R U . . .
C37 C 0.1536(2) 0.48053(17) 0.26220(12) 0.0309(6) Uani 1 1 d . . . . .
H37A H 0.2123 0.4995 0.2888 0.046 Uiso 1 1 calc R U . . .
H37B H 0.0890 0.5142 0.2686 0.046 Uiso 1 1 calc R U . . .
H37C H 0.1766 0.4845 0.2196 0.046 Uiso 1 1 calc R U . . .
C38 C -0.0146(2) 0.3500(3) 0.24461(16) 0.0491(8) Uani 1 1 d . . . . .
H38A H -0.0080 0.3538 0.2002 0.074 Uiso 1 1 calc R U . . .
H38B H -0.0684 0.3894 0.2590 0.074 Uiso 1 1 calc R U . . .
H38C H -0.0379 0.2951 0.2558 0.074 Uiso 1 1 calc R U . . .
C39 C 0.0963(3) 0.3699(3) 0.36538(14) 0.0569(10) Uani 1 1 d . . . . .
H39A H 0.0718 0.3156 0.3773 0.085 Uiso 1 1 calc R U . . .
H39B H 0.0405 0.4098 0.3760 0.085 Uiso 1 1 calc R U . . .
H39C H 0.1639 0.3830 0.3868 0.085 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 1.9824(17) . ?
Fe1 N2 1.9891(19) . ?
Fe1 C1 2.114(2) . ?
P2 C1 1.701(2) . ?
P2 C2 1.830(2) . ?
P2 C8 1.820(2) . ?
P2 C14 1.797(2) . ?
P3 C1 1.703(2) . ?
P3 C15 1.825(2) . ?
P3 C21 1.825(2) . ?
P3 C27 1.798(2) . ?
Si1 N1 1.7191(19) . ?
Si1 C28 1.880(3) . ?
Si1 C29 1.885(3) . ?
Si1 C30 1.879(3) . ?
Si2 N1 1.7150(19) . ?
Si2 C31 1.884(3) . ?
Si2 C32 1.879(3) . ?
Si2 C33 1.873(3) . ?
Si3 N2 1.711(2) . ?
Si3 C34 1.876(3) . ?
Si3 C35 1.880(3) . ?
Si3 C36 1.883(3) . ?
Si4 N2 1.717(2) . ?
Si4 C37 1.873(3) . ?
Si4 C38 1.883(3) . ?
Si4 C39 1.881(3) . ?
C2 C3 1.381(4) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(3) . ?
C8 C13 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.397(4) . ?
C15 C20 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.363(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C26 1.394(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 120.80(8) . . ?
N1 Fe1 C1 119.81(8) . . ?
N2 Fe1 C1 119.37(8) . . ?
C1 P2 C2 117.22(11) . . ?
C1 P2 C8 117.19(10) . . ?
C1 P2 C14 109.58(11) . . ?
C8 P2 C2 103.99(10) . . ?
C14 P2 C2 102.58(11) . . ?
C14 P2 C8 104.64(11) . . ?
C1 P3 C15 117.33(11) . . ?
C1 P3 C21 115.67(10) . . ?
C1 P3 C27 110.04(11) . . ?
C15 P3 C21 103.87(11) . . ?
C27 P3 C15 103.50(11) . . ?
C27 P3 C21 105.08(11) . . ?
N1 Si1 C28 112.43(11) . . ?
N1 Si1 C29 112.82(12) . . ?
N1 Si1 C30 112.47(11) . . ?
C28 Si1 C29 107.02(13) . . ?
C30 Si1 C28 104.53(14) . . ?
C30 Si1 C29 107.02(14) . . ?
N1 Si2 C31 114.03(12) . . ?
N1 Si2 C32 113.45(12) . . ?
N1 Si2 C33 111.94(11) . . ?
C32 Si2 C31 105.01(14) . . ?
C33 Si2 C31 105.45(15) . . ?
C33 Si2 C32 106.23(14) . . ?
N2 Si3 C34 110.61(11) . . ?
N2 Si3 C35 114.30(14) . . ?
N2 Si3 C36 114.04(13) . . ?
C34 Si3 C35 107.05(16) . . ?
C34 Si3 C36 105.27(15) . . ?
C35 Si3 C36 104.91(15) . . ?
N2 Si4 C37 110.91(11) . . ?
N2 Si4 C38 113.57(14) . . ?
N2 Si4 C39 113.92(14) . . ?
C37 Si4 C38 106.53(16) . . ?
C37 Si4 C39 105.65(16) . . ?
C39 Si4 C38 105.65(16) . . ?
Si1 N1 Fe1 119.83(10) . . ?
Si2 N1 Fe1 119.58(10) . . ?
Si2 N1 Si1 120.34(10) . . ?
Si3 N2 Fe1 117.88(11) . . ?
Si3 N2 Si4 123.47(12) . . ?
Si4 N2 Fe1 118.60(12) . . ?
P2 C1 Fe1 119.99(12) . . ?
P2 C1 P3 121.94(13) . . ?
P3 C1 Fe1 118.05(11) . . ?
C3 C2 P2 117.59(18) . . ?
C3 C2 C7 118.6(2) . . ?
C7 C2 P2 123.60(19) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 P2 120.80(18) . . ?
C13 C8 P2 120.08(19) . . ?
C13 C8 C9 118.9(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.1(3) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P3 120.5(2) . . ?
C20 C15 P3 120.48(19) . . ?
C20 C15 C16 119.0(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.5(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P3 120.14(19) . . ?
C22 C21 C26 118.4(2) . . ?
C26 C21 P3 121.21(19) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
P3 C27 H27A 109.5 . . ?
P3 C27 H27B 109.5 . . ?
P3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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
P2 C2 C3 C4 -175.6(2) . . . . ?
P2 C2 C7 C6 176.0(2) . . . . ?
P2 C8 C9 C10 -174.73(19) . . . . ?
P2 C8 C13 C12 174.0(2) . . . . ?
P3 C15 C16 C17 -179.7(2) . . . . ?
P3 C15 C20 C19 178.8(2) . . . . ?
P3 C21 C22 C23 -172.9(2) . . . . ?
P3 C21 C26 C25 172.0(2) . . . . ?
C1 P2 C2 C3 -32.1(2) . . . . ?
C1 P2 C2 C7 153.6(2) . . . . ?
C1 P2 C8 C9 91.5(2) . . . . ?
C1 P2 C8 C13 -82.8(2) . . . . ?
C1 P3 C15 C16 176.52(19) . . . . ?
C1 P3 C15 C20 -4.8(2) . . . . ?
C1 P3 C21 C22 80.1(2) . . . . ?
C1 P3 C21 C26 -94.1(2) . . . . ?
C2 P2 C1 Fe1 115.92(13) . . . . ?
C2 P2 C1 P3 -62.16(18) . . . . ?
C2 P2 C8 C9 -137.32(19) . . . . ?
C2 P2 C8 C13 48.3(2) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C2 C7 C6 1.7(4) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 C6 C7 C2 -1.6(5) . . . . ?
C7 C2 C3 C4 -1.0(4) . . . . ?
C8 P2 C1 Fe1 -119.33(13) . . . . ?
C8 P2 C1 P3 62.59(18) . . . . ?
C8 P2 C2 C3 -163.2(2) . . . . ?
C8 P2 C2 C7 22.4(2) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C8 C13 C12 -0.5(4) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C8 0.4(4) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
C14 P2 C1 Fe1 -0.36(16) . . . . ?
C14 P2 C1 P3 -178.45(14) . . . . ?
C14 P2 C2 C3 88.0(2) . . . . ?
C14 P2 C2 C7 -86.4(2) . . . . ?
C14 P2 C8 C9 -30.0(2) . . . . ?
C14 P2 C8 C13 155.59(19) . . . . ?
C15 P3 C1 Fe1 109.71(13) . . . . ?
C15 P3 C1 P2 -72.17(17) . . . . ?
C15 P3 C21 C22 -149.9(2) . . . . ?
C15 P3 C21 C26 36.0(2) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C15 C20 C19 -2.5(4) . . . . ?
C16 C17 C18 C19 -2.1(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C19 C20 C15 1.0(4) . . . . ?
C20 C15 C16 C17 1.7(4) . . . . ?
C21 P3 C1 Fe1 -127.08(12) . . . . ?
C21 P3 C1 P2 51.05(18) . . . . ?
C21 P3 C15 C16 47.5(2) . . . . ?
C21 P3 C15 C20 -133.9(2) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C22 C21 C26 C25 -2.3(4) . . . . ?
C22 C23 C24 C25 -2.7(5) . . . . ?
C23 C24 C25 C26 1.8(5) . . . . ?
C24 C25 C26 C21 0.7(4) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
C27 P3 C1 Fe1 -8.22(16) . . . . ?
C27 P3 C1 P2 169.90(14) . . . . ?
C27 P3 C15 C16 -62.1(2) . . . . ?
C27 P3 C15 C20 116.5(2) . . . . ?
C27 P3 C21 C22 -41.5(2) . . . . ?
C27 P3 C21 C26 144.4(2) . . . . ?
C28 Si1 N1 Fe1 -133.80(14) . . . . ?
C28 Si1 N1 Si2 40.42(18) . . . . ?
C29 Si1 N1 Fe1 105.06(15) . . . . ?
C29 Si1 N1 Si2 -80.72(16) . . . . ?
C30 Si1 N1 Fe1 -16.12(18) . . . . ?
C30 Si1 N1 Si2 158.10(15) . . . . ?
C31 Si2 N1 Fe1 -145.15(15) . . . . ?
C31 Si2 N1 Si1 40.61(19) . . . . ?
C32 Si2 N1 Fe1 94.68(15) . . . . ?
C32 Si2 N1 Si1 -79.56(17) . . . . ?
C33 Si2 N1 Fe1 -25.54(18) . . . . ?
C33 Si2 N1 Si1 160.22(16) . . . . ?
C34 Si3 N2 Fe1 -2.07(16) . . . . ?
C34 Si3 N2 Si4 -179.45(14) . . . . ?
C35 Si3 N2 Fe1 118.82(15) . . . . ?
C35 Si3 N2 Si4 -58.56(19) . . . . ?
C36 Si3 N2 Fe1 -120.48(15) . . . . ?
C36 Si3 N2 Si4 62.13(19) . . . . ?
C37 Si4 N2 Fe1 -5.95(16) . . . . ?
C37 Si4 N2 Si3 171.42(13) . . . . ?
C38 Si4 N2 Fe1 113.99(16) . . . . ?
C38 Si4 N2 Si3 -68.64(19) . . . . ?
C39 Si4 N2 Fe1 -124.98(16) . . . . ?
C39 Si4 N2 Si3 52.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
