# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_[(Prad)Fe(CO)3]2
_database_code_depnum_ccdc_archive 'CCDC 1057111'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H80 Fe2 O6 P2 Si8'
_chemical_formula_moiety         'C38 H80 Fe2 O6 P2 Si8'
_chemical_formula_weight         1031.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.6926(12)
_cell_length_b                   17.5019(12)
_cell_length_c                   21.2042(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.6328(14)
_cell_angle_gamma                90.0000
_cell_volume                     5450.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14200
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      30.60
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200.00
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            52592
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.008
_diffrn_reflns_theta_full        27.490
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12402
_reflns_number_gt                10576
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.1846
_refine_ls_wR_factor_gt          0.1764
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12402
_refine_ls_number_parameters     505
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0722P)²+10.6473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63753(4) 0.00563(3) 0.74022(3) 0.02745(14) Uani 1 4 d . . .
Fe2 Fe 0.70293(4) 0.09218(3) 0.65975(3) 0.02983(14) Uani 1 4 d . . .
P1 P 0.61672(6) 0.00639(5) 0.83246(4) 0.02285(19) Uani 1 4 d . . .
P2 P 0.82505(6) 0.08855(5) 0.63974(5) 0.0273(2) Uani 1 4 d . . .
Si1 Si 0.68699(8) -0.15121(6) 0.90833(6) 0.0390(3) Uani 1 4 d . . .
Si2 Si 0.80445(7) -0.00180(6) 0.95545(5) 0.0287(2) Uani 1 4 d . . .
Si3 Si 0.39861(7) 0.00480(7) 0.78925(6) 0.0347(2) Uani 1 4 d . . .
Si4 Si 0.51607(8) 0.14115(6) 0.87359(6) 0.0372(3) Uani 1 4 d . . .
Si5 Si 0.91258(8) 0.25357(6) 0.68062(6) 0.0372(3) Uani 1 4 d . . .
Si6 Si 1.01251(7) 0.10723(6) 0.75867(6) 0.0319(2) Uani 1 4 d . . .
Si7 Si 0.78921(9) 0.09290(7) 0.48235(6) 0.0378(3) Uani 1 4 d . . .
Si8 Si 0.82148(8) -0.06597(6) 0.55925(6) 0.0329(2) Uani 1 4 d . . .
O1 O 0.4778(2) 0.0917(2) 0.65338(16) 0.0503(8) Uani 1 4 d . . .
O2 O 0.5748(2) -0.13849(18) 0.67055(18) 0.0534(8) Uani 1 4 d . . .
O3 O 0.8298(2) -0.04213(18) 0.78622(15) 0.0426(7) Uani 1 4 d . . .
O4 O 0.5927(2) -0.0219(2) 0.56309(16) 0.0507(8) Uani 1 4 d . . .
O5 O 0.5784(2) 0.2070(2) 0.5779(2) 0.0632(11) Uani 1 4 d . . .
O6 O 0.7448(2) 0.19350(17) 0.77764(17) 0.0450(7) Uani 1 4 d . . .
C1 C 0.6822(2) -0.0411(2) 0.91341(18) 0.0262(7) Uani 1 4 d . . .
C2 C 0.6277(3) -0.0221(3) 0.9604(2) 0.0397(9) Uani 1 4 d . . .
C3 C 0.5273(3) -0.0132(3) 0.9190(2) 0.0388(9) Uani 1 4 d . . .
C4 C 0.5155(2) 0.0331(2) 0.85400(18) 0.0273(7) Uani 1 4 d . . .
C5 C 0.5747(4) -0.1980(3) 0.8922(4) 0.0751(19) Uani 1 4 d . . .
C6 C 0.7594(4) -0.1872(3) 0.9946(3) 0.0544(12) Uani 1 4 d . . .
C7 C 0.7306(4) -0.1901(3) 0.8438(3) 0.0575(13) Uani 1 4 d . . .
C8 C 0.8317(3) 0.0043(3) 1.0487(2) 0.0426(10) Uani 1 4 d . . .
C9 C 0.8975(3) -0.0616(3) 0.9446(3) 0.0447(10) Uani 1 4 d . . .
C10 C 0.8164(3) 0.0966(2) 0.9267(2) 0.0442(10) Uani 1 4 d . . .
C11 C 0.4048(3) -0.0822(3) 0.7410(3) 0.0501(11) Uani 1 4 d . . .
C12 C 0.3372(3) 0.0810(3) 0.7281(3) 0.0543(12) Uani 1 4 d . . .
C13 C 0.3218(3) -0.0195(3) 0.8377(3) 0.0551(13) Uani 1 4 d . . .
C14 C 0.4087(3) 0.1700(3) 0.8855(3) 0.0515(12) Uani 1 4 d . . .
C15 C 0.6026(4) 0.1664(4) 0.9577(3) 0.081(2) Uani 1 4 d . . .
C16 C 0.5371(4) 0.2006(3) 0.8084(3) 0.0621(16) Uani 1 4 d . . .
C17 C 0.5410(3) 0.0600(2) 0.6888(2) 0.0357(8) Uani 1 4 d . . .
C18 C 0.5997(3) -0.0814(2) 0.6968(2) 0.0376(9) Uani 1 4 d . . .
C19 C 0.7554(3) -0.0210(2) 0.76866(19) 0.0323(8) Uani 1 4 d . . .
C20 C 0.9321(3) 0.1446(2) 0.6735(2) 0.0308(8) Uani 1 4 d . . .
C21 C 0.9810(3) 0.1307(2) 0.6214(2) 0.0336(8) Uani 1 4 d . . .
C22 C 0.9520(3) 0.0534(2) 0.5868(2) 0.0334(8) Uani 1 4 d . . .
C23 C 0.8479(3) 0.0432(2) 0.56804(19) 0.0304(8) Uani 1 4 d . . .
C24 C 0.9983(4) 0.3055(3) 0.6535(3) 0.0530(12) Uani 1 4 d . . .
C25 C 0.9271(4) 0.2894(3) 0.7671(3) 0.0492(11) Uani 1 4 d . . .
C26 C 0.7972(3) 0.2878(3) 0.6263(3) 0.0537(12) Uani 1 4 d . . .
C27 C 1.1214(3) 0.1638(3) 0.7852(3) 0.0470(11) Uani 1 4 d . . .
C28 C 0.9650(3) 0.1110(3) 0.8276(2) 0.0425(10) Uani 1 4 d . . .
C29 C 1.0467(3) 0.0060(2) 0.7529(2) 0.0422(10) Uani 1 4 d . . .
C30 C 0.8352(4) 0.1895(3) 0.4748(3) 0.0575(13) Uani 1 4 d . . .
C31 C 0.8175(4) 0.0373(3) 0.4164(2) 0.0473(11) Uani 1 4 d . . .
C32 C 0.6632(3) 0.1049(3) 0.4590(3) 0.0537(13) Uani 1 4 d . . .
C33 C 0.8191(3) -0.1112(2) 0.6380(2) 0.0393(9) Uani 1 4 d . . .
C34 C 0.7135(3) -0.0939(3) 0.4897(2) 0.0447(10) Uani 1 4 d . . .
C35 C 0.9165(3) -0.1150(3) 0.5399(3) 0.0475(11) Uani 1 4 d . . .
C36 C 0.6392(3) 0.0202(3) 0.6017(2) 0.0397(9) Uani 1 4 d . . .
C37 C 0.6261(3) 0.1618(3) 0.6113(3) 0.0457(10) Uani 1 4 d . . .
C38 C 0.7317(3) 0.1508(2) 0.7335(2) 0.0363(9) Uani 1 4 d . . .
H2A H 0.63597 -0.06364 0.99376 0.0476 Uiso 1 4 calc R . .
H2B H 0.65117 0.02582 0.98527 0.0476 Uiso 1 4 calc R . .
H3A H 0.49623 0.01357 0.94595 0.0465 Uiso 1 4 calc R . .
H3B H 0.49904 -0.06424 0.90681 0.0465 Uiso 1 4 calc R . .
H5A H 0.58306 -0.25349 0.89673 0.0901 Uiso 1 4 calc R . .
H5B H 0.53381 -0.18572 0.84643 0.0901 Uiso 1 4 calc R . .
H5C H 0.54827 -0.17945 0.92482 0.0901 Uiso 1 4 calc R . .
H6A H 0.76286 -0.24309 0.99373 0.0653 Uiso 1 4 calc R . .
H6B H 0.73211 -0.17155 1.02761 0.0653 Uiso 1 4 calc R . .
H6C H 0.8208 -0.16568 1.00715 0.0653 Uiso 1 4 calc R . .
H7A H 0.68779 -0.17777 0.79874 0.0690 Uiso 1 4 calc R . .
H7B H 0.737 -0.24569 0.84888 0.0690 Uiso 1 4 calc R . .
H7C H 0.79007 -0.16733 0.84999 0.0690 Uiso 1 4 calc R . .
H8A H 0.78896 0.03934 1.05812 0.0511 Uiso 1 4 calc R . .
H8B H 0.89398 0.02325 1.07035 0.0511 Uiso 1 4 calc R . .
H8C H 0.82635 -0.04653 1.06633 0.0511 Uiso 1 4 calc R . .
H9A H 0.95676 -0.04006 0.97161 0.0536 Uiso 1 4 calc R . .
H9B H 0.89134 -0.06216 0.89701 0.0536 Uiso 1 4 calc R . .
H9C H 0.89292 -0.11395 0.95961 0.0536 Uiso 1 4 calc R . .
H10A H 0.80314 0.09635 0.87791 0.0531 Uiso 1 4 calc R . .
H10B H 0.87875 0.11472 0.94982 0.0531 Uiso 1 4 calc R . .
H10C H 0.77357 0.1307 0.93708 0.0531 Uiso 1 4 calc R . .
H11A H 0.34312 -0.10105 0.71659 0.0601 Uiso 1 4 calc R . .
H11B H 0.43981 -0.12173 0.77214 0.0601 Uiso 1 4 calc R . .
H11C H 0.43475 -0.06981 0.70879 0.0601 Uiso 1 4 calc R . .
H12A H 0.27571 0.06324 0.70162 0.0651 Uiso 1 4 calc R . .
H12B H 0.37049 0.09221 0.69779 0.0651 Uiso 1 4 calc R . .
H12C H 0.33322 0.12736 0.75279 0.0651 Uiso 1 4 calc R . .
H13A H 0.25983 -0.02848 0.80603 0.0661 Uiso 1 4 calc R . .
H13B H 0.32132 0.02302 0.86763 0.0661 Uiso 1 4 calc R . .
H13C H 0.3443 -0.06568 0.86453 0.0661 Uiso 1 4 calc R . .
H14A H 0.40083 0.13975 0.92198 0.0617 Uiso 1 4 calc R . .
H14B H 0.35709 0.16097 0.84371 0.0617 Uiso 1 4 calc R . .
H14C H 0.41161 0.22433 0.89711 0.0617 Uiso 1 4 calc R . .
H15A H 0.59634 0.22047 0.96725 0.0974 Uiso 1 4 calc R . .
H15B H 0.66387 0.15713 0.95702 0.0974 Uiso 1 4 calc R . .
H15C H 0.59282 0.13484 0.99268 0.0974 Uiso 1 4 calc R . .
H16A H 0.49062 0.18972 0.76437 0.0745 Uiso 1 4 calc R . .
H16B H 0.59748 0.18884 0.807 0.0745 Uiso 1 4 calc R . .
H16C H 0.5344 0.25475 0.81932 0.0745 Uiso 1 4 calc R . .
H21A H 0.96478 0.17199 0.58725 0.0403 Uiso 1 4 calc R . .
H21B H 1.04788 0.13154 0.64491 0.0403 Uiso 1 4 calc R . .
H22A H 0.98466 0.01179 0.6174 0.0401 Uiso 1 4 calc R . .
H22B H 0.96784 0.05085 0.54557 0.0401 Uiso 1 4 calc R . .
H24A H 0.99248 0.36059 0.65902 0.0636 Uiso 1 4 calc R . .
H24B H 0.98764 0.29402 0.60613 0.0636 Uiso 1 4 calc R . .
H24C H 1.05979 0.28891 0.68134 0.0636 Uiso 1 4 calc R . .
H25A H 0.87593 0.27205 0.77962 0.0590 Uiso 1 4 calc R . .
H25B H 0.92893 0.34539 0.76729 0.0590 Uiso 1 4 calc R . .
H25C H 0.98418 0.26957 0.79944 0.0590 Uiso 1 4 calc R . .
H26A H 0.75487 0.28224 0.65068 0.0645 Uiso 1 4 calc R . .
H26B H 0.77556 0.25736 0.58488 0.0645 Uiso 1 4 calc R . .
H26C H 0.8008 0.34165 0.61491 0.0645 Uiso 1 4 calc R . .
H27A H 1.15043 0.15791 0.75149 0.0564 Uiso 1 4 calc R . .
H27B H 1.16255 0.14499 0.82889 0.0564 Uiso 1 4 calc R . .
H27C H 1.10792 0.21786 0.7892 0.0564 Uiso 1 4 calc R . .
H28A H 1.01151 0.0944 0.86993 0.0510 Uiso 1 4 calc R . .
H28B H 0.91204 0.07712 0.81667 0.0510 Uiso 1 4 calc R . .
H28C H 0.94646 0.16347 0.83256 0.0510 Uiso 1 4 calc R . .
H29A H 1.08839 -0.01087 0.79709 0.0506 Uiso 1 4 calc R . .
H29B H 1.07723 0.00228 0.71989 0.0506 Uiso 1 4 calc R . .
H29C H 0.99243 -0.0266 0.73874 0.0506 Uiso 1 4 calc R . .
H30A H 0.82149 0.22492 0.50575 0.0690 Uiso 1 4 calc R . .
H30B H 0.80696 0.208 0.42848 0.0690 Uiso 1 4 calc R . .
H30C H 0.90129 0.18623 0.48631 0.0690 Uiso 1 4 calc R . .
H31A H 0.88372 0.035 0.42852 0.0568 Uiso 1 4 calc R . .
H31B H 0.79031 0.06254 0.37264 0.0568 Uiso 1 4 calc R . .
H31C H 0.79311 -0.01464 0.41379 0.0568 Uiso 1 4 calc R . .
H32A H 0.63713 0.12438 0.41279 0.0645 Uiso 1 4 calc R . .
H32B H 0.65092 0.14108 0.48998 0.0645 Uiso 1 4 calc R . .
H32C H 0.63559 0.05538 0.46191 0.0645 Uiso 1 4 calc R . .
H33A H 0.77012 -0.08842 0.65036 0.0472 Uiso 1 4 calc R . .
H33B H 0.87759 -0.10275 0.67438 0.0472 Uiso 1 4 calc R . .
H33C H 0.80834 -0.16617 0.63071 0.0472 Uiso 1 4 calc R . .
H34A H 0.66105 -0.07546 0.50018 0.0537 Uiso 1 4 calc R . .
H34B H 0.7105 -0.1497 0.48537 0.0537 Uiso 1 4 calc R . .
H34C H 0.71257 -0.07122 0.4472 0.0537 Uiso 1 4 calc R . .
H35A H 0.90371 -0.16983 0.53384 0.0570 Uiso 1 4 calc R . .
H35B H 0.97407 -0.10701 0.57734 0.0570 Uiso 1 4 calc R . .
H35C H 0.92104 -0.09354 0.49852 0.0570 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 Fe2 2.7374(10) yes . .
Fe1 P1 2.0934(12) yes . .
Fe1 C17 1.796(4) yes . .
Fe1 C18 1.771(4) yes . .
Fe1 C19 1.794(4) yes . .
Fe2 P2 2.1047(13) yes . .
Fe2 C36 1.799(4) yes . .
Fe2 C37 1.766(4) yes . .
Fe2 C38 1.790(4) yes . .
P1 C1 1.858(3) yes . .
P1 C4 1.861(4) yes . .
P2 C20 1.857(4) yes . .
P2 C23 1.859(5) yes . .
Si1 C1 1.933(4) yes . .
Si1 C5 1.862(6) yes . .
Si1 C6 1.889(5) yes . .
Si1 C7 1.860(7) yes . .
Si2 C1 1.935(4) yes . .
Si2 C8 1.872(5) yes . .
Si2 C9 1.875(5) yes . .
Si2 C10 1.859(5) yes . .
Si3 C4 1.928(3) yes . .
Si3 C11 1.856(5) yes . .
Si3 C12 1.873(5) yes . .
Si3 C13 1.887(7) yes . .
Si4 C4 1.936(4) yes . .
Si4 C14 1.859(6) yes . .
Si4 C15 1.874(6) yes . .
Si4 C16 1.850(7) yes . .
Si5 C20 1.946(4) yes . .
Si5 C24 1.874(6) yes . .
Si5 C25 1.873(6) yes . .
Si5 C26 1.869(5) yes . .
Si6 C20 1.918(4) yes . .
Si6 C27 1.881(5) yes . .
Si6 C28 1.862(6) yes . .
Si6 C29 1.868(4) yes . .
Si7 C23 1.931(4) yes . .
Si7 C30 1.867(6) yes . .
Si7 C31 1.880(6) yes . .
Si7 C32 1.873(5) yes . .
Si8 C23 1.949(4) yes . .
Si8 C33 1.860(5) yes . .
Si8 C34 1.877(4) yes . .
Si8 C35 1.886(6) yes . .
O1 C17 1.154(5) yes . .
O2 C18 1.143(5) yes . .
O3 C19 1.154(5) yes . .
O4 C36 1.151(5) yes . .
O5 C37 1.147(6) yes . .
O6 C38 1.158(5) yes . .
C1 C2 1.561(7) yes . .
C2 C3 1.518(5) yes . .
C3 C4 1.552(6) yes . .
C20 C21 1.571(7) yes . .
C21 C22 1.531(5) yes . .
C22 C23 1.549(6) yes . .
C2 H2A 0.990 no . .
C2 H2B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Fe2 Fe1 P1 142.66(4) yes . . .
Fe2 Fe1 C17 75.51(16) yes . . .
Fe2 Fe1 C18 106.41(17) yes . . .
Fe2 Fe1 C19 77.57(14) yes . . .
P1 Fe1 C17 100.83(16) yes . . .
P1 Fe1 C18 110.93(17) yes . . .
P1 Fe1 C19 99.76(14) yes . . .
C17 Fe1 C18 94.81(18) yes . . .
C17 Fe1 C19 153.0(2) yes . . .
C18 Fe1 C19 93.89(18) yes . . .
Fe1 Fe2 P2 132.61(4) yes . . .
Fe1 Fe2 C36 78.40(16) yes . . .
Fe1 Fe2 C37 114.53(19) yes . . .
Fe1 Fe2 C38 78.87(15) yes . . .
P2 Fe2 C36 99.60(16) yes . . .
P2 Fe2 C37 112.76(19) yes . . .
P2 Fe2 C38 103.10(15) yes . . .
C36 Fe2 C37 89.1(2) yes . . .
C36 Fe2 C38 155.2(2) yes . . .
C37 Fe2 C38 91.3(2) yes . . .
Fe1 P1 C1 130.01(14) yes . . .
Fe1 P1 C4 131.20(11) yes . . .
C1 P1 C4 97.32(18) yes . . .
Fe2 P2 C20 132.13(15) yes . . .
Fe2 P2 C23 129.04(12) yes . . .
C20 P2 C23 97.55(19) yes . . .
C1 Si1 C5 113.3(2) yes . . .
C1 Si1 C6 107.49(18) yes . . .
C1 Si1 C7 115.9(2) yes . . .
C5 Si1 C6 103.8(3) yes . . .
C5 Si1 C7 105.8(3) yes . . .
C6 Si1 C7 109.7(2) yes . . .
C1 Si2 C8 109.1(2) yes . . .
C1 Si2 C9 115.68(18) yes . . .
C1 Si2 C10 112.13(18) yes . . .
C8 Si2 C9 105.3(2) yes . . .
C8 Si2 C10 106.4(2) yes . . .
C9 Si2 C10 107.7(2) yes . . .
C4 Si3 C11 112.43(19) yes . . .
C4 Si3 C12 116.0(2) yes . . .
C4 Si3 C13 107.5(2) yes . . .
C11 Si3 C12 108.4(2) yes . . .
C11 Si3 C13 106.4(3) yes . . .
C12 Si3 C13 105.4(3) yes . . .
C4 Si4 C14 111.0(2) yes . . .
C4 Si4 C15 112.4(2) yes . . .
C4 Si4 C16 112.2(2) yes . . .
C14 Si4 C15 101.2(3) yes . . .
C14 Si4 C16 111.0(3) yes . . .
C15 Si4 C16 108.5(3) yes . . .
C20 Si5 C24 107.6(2) yes . . .
C20 Si5 C25 115.86(19) yes . . .
C20 Si5 C26 114.24(18) yes . . .
C24 Si5 C25 106.5(2) yes . . .
C24 Si5 C26 107.5(2) yes . . .
C25 Si5 C26 104.7(3) yes . . .
C20 Si6 C27 109.3(2) yes . . .
C20 Si6 C28 114.5(2) yes . . .
C20 Si6 C29 111.75(18) yes . . .
C27 Si6 C28 108.6(2) yes . . .
C27 Si6 C29 105.5(2) yes . . .
C28 Si6 C29 106.8(2) yes . . .
C23 Si7 C30 114.71(19) yes . . .
C23 Si7 C31 107.9(2) yes . . .
C23 Si7 C32 114.1(2) yes . . .
C30 Si7 C31 101.9(3) yes . . .
C30 Si7 C32 106.3(3) yes . . .
C31 Si7 C32 111.4(2) yes . . .
C23 Si8 C33 113.70(19) yes . . .
C23 Si8 C34 115.68(18) yes . . .
C23 Si8 C35 107.9(2) yes . . .
C33 Si8 C34 107.2(2) yes . . .
C33 Si8 C35 105.6(2) yes . . .
C34 Si8 C35 105.9(2) yes . . .
P1 C1 Si1 114.49(18) yes . . .
P1 C1 Si2 113.7(2) yes . . .
P1 C1 C2 104.2(2) yes . . .
Si1 C1 Si2 109.17(17) yes . . .
Si1 C1 C2 106.8(3) yes . . .
Si2 C1 C2 107.9(2) yes . . .
C1 C2 C3 110.0(3) yes . . .
C2 C3 C4 110.0(4) yes . . .
P1 C4 Si3 116.2(2) yes . . .
P1 C4 Si4 111.0(2) yes . . .
P1 C4 C3 104.0(3) yes . . .
Si3 C4 Si4 109.57(17) yes . . .
Si3 C4 C3 106.5(3) yes . . .
Si4 C4 C3 109.2(3) yes . . .
Fe1 C17 O1 176.3(4) yes . . .
Fe1 C18 O2 177.8(5) yes . . .
Fe1 C19 O3 176.4(3) yes . . .
P2 C20 Si5 113.7(2) yes . . .
P2 C20 Si6 112.9(2) yes . . .
P2 C20 C21 104.4(2) yes . . .
Si5 C20 Si6 109.26(18) yes . . .
Si5 C20 C21 109.6(3) yes . . .
Si6 C20 C21 106.7(2) yes . . .
C20 C21 C22 109.7(3) yes . . .
C21 C22 C23 109.5(3) yes . . .
P2 C23 Si7 114.3(2) yes . . .
P2 C23 Si8 113.6(2) yes . . .
P2 C23 C22 103.3(2) yes . . .
Si7 C23 Si8 109.68(17) yes . . .
Si7 C23 C22 107.4(3) yes . . .
Si8 C23 C22 107.9(3) yes . . .
Fe2 C36 O4 174.5(4) yes . . .
Fe2 C37 O5 176.9(5) yes . . .
Fe2 C38 O6 173.9(3) yes . . .
C1 C2 H2A 109.651 no . . .
C1 C2 H2B 109.649 no . . .
C3 C2 H2A 109.646 no . . .
C3 C2 H2B 109.653 no . . .
H2A C2 H2B 108.166 no . . .
C2 C3 H3A 109.661 no . . .
C2 C3 H3B 109.663 no . . .
C4 C3 H3A 109.664 no . . .
C4 C3 H3B 109.657 no . . .
H3A C3 H3B 108.165 no . . .
Si1 C5 H5A 109.469 no . . .
Si1 C5 H5B 109.476 no . . .
Si1 C5 H5C 109.462 no . . .
H5A C5 H5B 109.475 no . . .
H5A C5 H5C 109.477 no . . .
H5B C5 H5C 109.468 no . . .
Si1 C6 H6A 109.474 no . . .
Si1 C6 H6B 109.473 no . . .
Si1 C6 H6C 109.476 no . . .
H6A C6 H6B 109.465 no . . .
H6A C6 H6C 109.462 no . . .
H6B C6 H6C 109.478 no . . .
Si1 C7 H7A 109.473 no . . .
Si1 C7 H7B 109.461 no . . .
Si1 C7 H7C 109.464 no . . .
H7A C7 H7B 109.481 no . . .
H7A C7 H7C 109.482 no . . .
H7B C7 H7C 109.467 no . . .
Si2 C8 H8A 109.474 no . . .
Si2 C8 H8B 109.470 no . . .
Si2 C8 H8C 109.467 no . . .
H8A C8 H8B 109.470 no . . .
H8A C8 H8C 109.471 no . . .
H8B C8 H8C 109.476 no . . .
Si2 C9 H9A 109.472 no . . .
Si2 C9 H9B 109.472 no . . .
Si2 C9 H9C 109.473 no . . .
H9A C9 H9B 109.477 no . . .
H9A C9 H9C 109.472 no . . .
H9B C9 H9C 109.462 no . . .
Si2 C10 H10A 109.468 no . . .
Si2 C10 H10B 109.464 no . . .
Si2 C10 H10C 109.470 no . . .
H10A C10 H10B 109.479 no . . .
H10A C10 H10C 109.473 no . . .
H10B C10 H10C 109.473 no . . .
Si3 C11 H11A 109.467 no . . .
Si3 C11 H11B 109.474 no . . .
Si3 C11 H11C 109.469 no . . .
H11A C11 H11B 109.479 no . . .
H11A C11 H11C 109.473 no . . .
H11B C11 H11C 109.465 no . . .
Si3 C12 H12A 109.463 no . . .
Si3 C12 H12B 109.473 no . . .
Si3 C12 H12C 109.469 no . . .
H12A C12 H12B 109.466 no . . .
H12A C12 H12C 109.469 no . . .
H12B C12 H12C 109.487 no . . .
Si3 C13 H13A 109.468 no . . .
Si3 C13 H13B 109.471 no . . .
Si3 C13 H13C 109.469 no . . .
H13A C13 H13B 109.473 no . . .
H13A C13 H13C 109.477 no . . .
H13B C13 H13C 109.469 no . . .
Si4 C14 H14A 109.471 no . . .
Si4 C14 H14B 109.470 no . . .
Si4 C14 H14C 109.472 no . . .
H14A C14 H14B 109.459 no . . .
H14A C14 H14C 109.481 no . . .
H14B C14 H14C 109.475 no . . .
Si4 C15 H15A 109.468 no . . .
Si4 C15 H15B 109.469 no . . .
Si4 C15 H15C 109.479 no . . .
H15A C15 H15B 109.471 no . . .
H15A C15 H15C 109.470 no . . .
H15B C15 H15C 109.469 no . . .
Si4 C16 H16A 109.473 no . . .
Si4 C16 H16B 109.476 no . . .
Si4 C16 H16C 109.476 no . . .
H16A C16 H16B 109.460 no . . .
H16A C16 H16C 109.466 no . . .
H16B C16 H16C 109.477 no . . .
C20 C21 H21A 109.734 no . . .
C20 C21 H21B 109.734 no . . .
C22 C21 H21A 109.743 no . . .
C22 C21 H21B 109.736 no . . .
H21A C21 H21B 108.209 no . . .
C21 C22 H22A 109.767 no . . .
C21 C22 H22B 109.756 no . . .
C23 C22 H22A 109.779 no . . .
C23 C22 H22B 109.765 no . . .
H22A C22 H22B 108.221 no . . .
Si5 C24 H24A 109.472 no . . .
Si5 C24 H24B 109.472 no . . .
Si5 C24 H24C 109.469 no . . .
H24A C24 H24B 109.470 no . . .
H24A C24 H24C 109.477 no . . .
H24B C24 H24C 109.468 no . . .
Si5 C25 H25A 109.462 no . . .
Si5 C25 H25B 109.468 no . . .
Si5 C25 H25C 109.469 no . . .
H25A C25 H25B 109.479 no . . .
H25A C25 H25C 109.480 no . . .
H25B C25 H25C 109.470 no . . .
Si5 C26 H26A 109.475 no . . .
Si5 C26 H26B 109.474 no . . .
Si5 C26 H26C 109.467 no . . .
H26A C26 H26B 109.470 no . . .
H26A C26 H26C 109.478 no . . .
H26B C26 H26C 109.463 no . . .
Si6 C27 H27A 109.472 no . . .
Si6 C27 H27B 109.466 no . . .
Si6 C27 H27C 109.469 no . . .
H27A C27 H27B 109.467 no . . .
H27A C27 H27C 109.484 no . . .
H27B C27 H27C 109.470 no . . .
Si6 C28 H28A 109.465 no . . .
Si6 C28 H28B 109.474 no . . .
Si6 C28 H28C 109.468 no . . .
H28A C28 H28B 109.473 no . . .
H28A C28 H28C 109.470 no . . .
H28B C28 H28C 109.476 no . . .
Si6 C29 H29A 109.469 no . . .
Si6 C29 H29B 109.478 no . . .
Si6 C29 H29C 109.468 no . . .
H29A C29 H29B 109.482 no . . .
H29A C29 H29C 109.460 no . . .
H29B C29 H29C 109.470 no . . .
Si7 C30 H30A 109.473 no . . .
Si7 C30 H30B 109.472 no . . .
Si7 C30 H30C 109.477 no . . .
H30A C30 H30B 109.470 no . . .
H30A C30 H30C 109.464 no . . .
H30B C30 H30C 109.471 no . . .
Si7 C31 H31A 109.476 no . . .
Si7 C31 H31B 109.480 no . . .
Si7 C31 H31C 109.472 no . . .
H31A C31 H31B 109.467 no . . .
H31A C31 H31C 109.470 no . . .
H31B C31 H31C 109.462 no . . .
Si7 C32 H32A 109.466 no . . .
Si7 C32 H32B 109.473 no . . .
Si7 C32 H32C 109.476 no . . .
H32A C32 H32B 109.475 no . . .
H32A C32 H32C 109.476 no . . .
H32B C32 H32C 109.461 no . . .
Si8 C33 H33A 109.474 no . . .
Si8 C33 H33B 109.482 no . . .
Si8 C33 H33C 109.480 no . . .
H33A C33 H33B 109.464 no . . .
H33A C33 H33C 109.467 no . . .
H33B C33 H33C 109.461 no . . .
Si8 C34 H34A 109.475 no . . .
Si8 C34 H34B 109.474 no . . .
Si8 C34 H34C 109.477 no . . .
H34A C34 H34B 109.465 no . . .
H34A C34 H34C 109.464 no . . .
H34B C34 H34C 109.471 no . . .
Si8 C35 H35A 109.478 no . . .
Si8 C35 H35B 109.479 no . . .
Si8 C35 H35C 109.477 no . . .
H35A C35 H35B 109.467 no . . .
H35A C35 H35C 109.461 no . . .
H35B C35 H35C 109.465 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Fe2 Fe1 P1 C1 -103.17(7) no . . . .
Fe2 Fe1 P1 C4 93.84(8) no . . . .
P1 Fe1 Fe2 P2 103.37(6) no . . . .
P1 Fe1 Fe2 C36 -164.20(6) no . . . .
P1 Fe1 Fe2 C37 -80.58(6) no . . . .
P1 Fe1 Fe2 C38 5.74(6) no . . . .
C17 Fe1 Fe2 P2 -167.71(14) no . . . .
C17 Fe1 Fe2 C36 -75.28(14) no . . . .
C17 Fe1 Fe2 C37 8.34(14) no . . . .
C17 Fe1 Fe2 C38 94.66(14) no . . . .
C18 Fe1 Fe2 P2 -76.90(14) no . . . .
C18 Fe1 Fe2 C36 15.54(14) no . . . .
C18 Fe1 Fe2 C37 99.15(14) no . . . .
C18 Fe1 Fe2 C38 -174.53(14) no . . . .
C19 Fe1 Fe2 P2 13.53(13) no . . . .
C19 Fe1 Fe2 C36 105.96(13) no . . . .
C19 Fe1 Fe2 C37 -170.42(13) no . . . .
C19 Fe1 Fe2 C38 -84.10(13) no . . . .
C17 Fe1 P1 C1 176.58(14) no . . . .
C17 Fe1 P1 C4 13.59(15) no . . . .
C18 Fe1 P1 C1 77.11(15) no . . . .
C18 Fe1 P1 C4 -85.88(15) no . . . .
C19 Fe1 P1 C1 -20.91(14) no . . . .
C19 Fe1 P1 C4 176.10(14) no . . . .
Fe1 Fe2 P2 C20 -98.96(7) no . . . .
Fe1 Fe2 P2 C23 97.01(7) no . . . .
C36 Fe2 P2 C20 178.02(15) no . . . .
C36 Fe2 P2 C23 13.99(16) no . . . .
C37 Fe2 P2 C20 84.93(18) no . . . .
C37 Fe2 P2 C23 -79.09(18) no . . . .
C38 Fe2 P2 C20 -12.14(15) no . . . .
C38 Fe2 P2 C23 -176.16(14) no . . . .
Fe1 P1 C1 Si1 -60.1(3) no . . . .
Fe1 P1 C1 Si2 66.3(2) no . . . .
Fe1 P1 C1 C2 -176.46(8) no . . . .
Fe1 P1 C4 Si3 37.6(3) no . . . .
Fe1 P1 C4 Si4 -88.40(18) no . . . .
Fe1 P1 C4 C3 154.28(10) no . . . .
C1 P1 C4 Si3 -129.3(2) no . . . .
C1 P1 C4 Si4 104.65(18) no . . . .
C1 P1 C4 C3 -12.7(2) no . . . .
C4 P1 C1 Si1 107.0(2) no . . . .
C4 P1 C1 Si2 -126.5(2) no . . . .
C4 P1 C1 C2 -9.3(2) no . . . .
Fe2 P2 C20 Si5 -43.3(3) no . . . .
Fe2 P2 C20 Si6 81.9(2) no . . . .
Fe2 P2 C20 C21 -162.67(9) no . . . .
Fe2 P2 C23 Si7 69.4(2) no . . . .
Fe2 P2 C23 Si8 -57.5(2) no . . . .
Fe2 P2 C23 C22 -174.21(9) no . . . .
C20 P2 C23 Si7 -98.7(2) no . . . .
C20 P2 C23 Si8 134.35(19) no . . . .
C20 P2 C23 C22 17.7(2) no . . . .
C23 P2 C20 Si5 124.2(2) no . . . .
C23 P2 C20 Si6 -110.6(2) no . . . .
C23 P2 C20 C21 4.9(2) no . . . .
C5 Si1 C1 P1 -67.7(4) no . . . .
C5 Si1 C1 Si2 163.5(3) no . . . .
C5 Si1 C1 C2 47.1(3) no . . . .
C6 Si1 C1 P1 178.1(3) no . . . .
C6 Si1 C1 Si2 49.4(3) no . . . .
C6 Si1 C1 C2 -67.0(3) no . . . .
C7 Si1 C1 P1 55.0(3) no . . . .
C7 Si1 C1 Si2 -73.8(3) no . . . .
C7 Si1 C1 C2 169.8(2) no . . . .
C8 Si2 C1 P1 140.2(2) no . . . .
C8 Si2 C1 Si1 -90.6(2) no . . . .
C8 Si2 C1 C2 25.1(3) no . . . .
C9 Si2 C1 P1 -101.4(3) no . . . .
C9 Si2 C1 Si1 27.8(3) no . . . .
C9 Si2 C1 C2 143.5(2) no . . . .
C10 Si2 C1 P1 22.6(3) no . . . .
C10 Si2 C1 Si1 151.8(2) no . . . .
C10 Si2 C1 C2 -92.5(3) no . . . .
C11 Si3 C4 P1 29.2(3) no . . . .
C11 Si3 C4 Si4 155.9(2) no . . . .
C11 Si3 C4 C3 -86.1(3) no . . . .
C12 Si3 C4 P1 -96.5(3) no . . . .
C12 Si3 C4 Si4 30.2(3) no . . . .
C12 Si3 C4 C3 148.3(3) no . . . .
C13 Si3 C4 P1 145.9(2) no . . . .
C13 Si3 C4 Si4 -87.4(3) no . . . .
C13 Si3 C4 C3 30.7(3) no . . . .
C14 Si4 C4 P1 173.5(2) no . . . .
C14 Si4 C4 Si3 43.9(3) no . . . .
C14 Si4 C4 C3 -72.4(3) no . . . .
C15 Si4 C4 P1 -73.9(3) no . . . .
C15 Si4 C4 Si3 156.5(3) no . . . .
C15 Si4 C4 C3 40.2(4) no . . . .
C16 Si4 C4 P1 48.7(3) no . . . .
C16 Si4 C4 Si3 -80.8(3) no . . . .
C16 Si4 C4 C3 162.8(2) no . . . .
C24 Si5 C20 P2 -139.8(2) no . . . .
C24 Si5 C20 Si6 93.1(3) no . . . .
C24 Si5 C20 C21 -23.4(3) no . . . .
C25 Si5 C20 P2 101.2(3) no . . . .
C25 Si5 C20 Si6 -25.9(3) no . . . .
C25 Si5 C20 C21 -142.4(2) no . . . .
C26 Si5 C20 P2 -20.6(4) no . . . .
C26 Si5 C20 Si6 -147.7(3) no . . . .
C26 Si5 C20 C21 95.8(3) no . . . .
C27 Si6 C20 P2 176.3(2) no . . . .
C27 Si6 C20 Si5 -56.1(3) no . . . .
C27 Si6 C20 C21 62.3(3) no . . . .
C28 Si6 C20 P2 -61.6(3) no . . . .
C28 Si6 C20 Si5 65.9(3) no . . . .
C28 Si6 C20 C21 -175.7(2) no . . . .
C29 Si6 C20 P2 60.0(3) no . . . .
C29 Si6 C20 Si5 -172.5(2) no . . . .
C29 Si6 C20 C21 -54.1(3) no . . . .
C30 Si7 C23 P2 69.0(3) no . . . .
C30 Si7 C23 Si8 -162.1(3) no . . . .
C30 Si7 C23 C22 -45.0(3) no . . . .
C31 Si7 C23 P2 -178.3(2) no . . . .
C31 Si7 C23 Si8 -49.4(3) no . . . .
C31 Si7 C23 C22 67.7(3) no . . . .
C32 Si7 C23 P2 -54.0(3) no . . . .
C32 Si7 C23 Si8 75.0(3) no . . . .
C32 Si7 C23 C22 -168.0(2) no . . . .
C33 Si8 C23 P2 -20.8(3) no . . . .
C33 Si8 C23 Si7 -150.1(2) no . . . .
C33 Si8 C23 C22 93.2(3) no . . . .
C34 Si8 C23 P2 104.0(3) no . . . .
C34 Si8 C23 Si7 -25.3(3) no . . . .
C34 Si8 C23 C22 -142.1(2) no . . . .
C35 Si8 C23 P2 -137.6(2) no . . . .
C35 Si8 C23 Si7 93.1(2) no . . . .
C35 Si8 C23 C22 -23.7(3) no . . . .
P1 C1 C2 C3 30.0(4) no . . . .
Si1 C1 C2 C3 -91.5(3) no . . . .
Si2 C1 C2 C3 151.2(2) no . . . .
C1 C2 C3 C4 -42.4(5) no . . . .
C2 C3 C4 P1 32.5(4) no . . . .
C2 C3 C4 Si3 155.8(3) no . . . .
C2 C3 C4 Si4 -86.0(4) no . . . .
P2 C20 C21 C22 -27.2(3) no . . . .
Si5 C20 C21 C22 -149.30(19) no . . . .
Si6 C20 C21 C22 92.5(2) no . . . .
C20 C21 C22 C23 43.2(4) no . . . .
C21 C22 C23 P2 -36.6(4) no . . . .
C21 C22 C23 Si7 84.6(3) no . . . .
C21 C22 C23 Si8 -157.2(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Fe2 O1 3.488(4) no . .
Fe2 O3 3.594(3) no . .
P1 C10 3.448(4) no . .
P1 C11 3.561(5) no . .
P1 C16 3.595(5) no . .
P2 C26 3.513(5) no . .
P2 C33 3.497(4) no . .
Si1 C3 3.545(5) no . .
Si1 C9 3.488(5) no . .
Si2 C6 3.483(5) no . .
Si3 C14 3.510(5) no . .
Si4 C2 3.514(5) no . .
Si4 C12 3.522(5) no . .
Si6 C22 3.555(4) no . .
Si6 C25 3.487(5) no . .
Si7 C21 3.455(4) no . .
Si7 C34 3.501(5) no . .
Si8 C31 3.508(5) no . .
O1 O5 3.303(6) no . .
O1 C12 3.142(7) no . .
O1 C18 3.528(5) no . .
O1 C36 3.339(6) no . .
O1 C37 3.031(7) no . .
O2 O4 3.144(5) no . .
O2 C17 3.556(5) no . .
O2 C19 3.526(5) no . .
O2 C36 3.450(6) no . .
O3 C7 3.459(7) no . .
O3 C9 3.164(6) no . .
O3 C18 3.504(5) no . .
O3 C28 3.338(6) no . .
O3 C33 3.316(6) no . .
O4 C17 3.368(6) no . .
O4 C18 2.986(6) no . .
O4 C32 3.570(7) no . .
O4 C34 3.112(7) no . .
O4 C37 3.359(6) no . .
O5 C26 3.517(6) no . .
O5 C36 3.394(6) no . .
O5 C38 3.471(5) no . .
O6 C10 3.409(6) no . .
O6 C16 3.545(8) no . .
O6 C25 3.392(7) no . .
O6 C28 3.545(6) no . .
O6 C37 3.404(6) no . .
C2 C5 3.379(7) no . .
C2 C6 3.477(7) no . .
C2 C8 3.120(6) no . .
C2 C15 3.321(8) no . .
C3 C5 3.412(7) no . .
C3 C13 3.077(6) no . .
C3 C15 3.357(8) no . .
C6 C8 3.594(6) no . .
C6 C9 3.502(8) no . .
C7 C9 3.540(6) no . .
C7 C19 3.448(7) no . .
C11 C18 3.501(8) no . .
C12 C14 3.491(8) no . .
C12 C17 3.596(8) no . .
C13 C14 3.593(7) no . .
C16 C17 3.550(7) no . .
C17 C36 2.878(7) no . .
C17 C37 3.034(7) no . .
C17 C38 3.221(6) no . .
C18 C36 2.914(7) no . .
C19 C36 3.439(5) no . .
C19 C38 3.089(6) no . .
C21 C24 3.124(6) no . .
C21 C27 3.444(6) no . .
C21 C29 3.403(6) no . .
C21 C30 3.308(6) no . .
C22 C29 3.408(6) no . .
C22 C30 3.406(6) no . .
C22 C31 3.494(5) no . .
C22 C35 3.097(6) no . .
C25 C28 3.349(6) no . .
C26 C37 3.402(7) no . .
C28 C38 3.567(6) no . .
C31 C34 3.484(8) no . .
C32 C34 3.576(7) no . .
C32 C36 3.507(8) no . .
C33 C36 3.509(6) no . .
C34 C36 3.597(7) no . .
O1 C34 3.434(5) no . 3_656
O2 C14 3.597(6) no . 2_646
O2 C16 3.430(7) no . 2_646
O4 O4 3.275(4) no . 3_656
O5 C5 3.164(8) no . 2_656
O5 C15 3.498(8) no . 4_554
C5 O5 3.164(8) no . 2_646
C14 O2 3.597(6) no . 2_656
C15 O5 3.498(8) no . 4_555
C16 O2 3.430(7) no . 2_656
C34 O1 3.434(5) no . 3_656
Fe1 H7A 3.4315 no . .
Fe1 H10A 3.5287 no . .
Fe1 H11C 3.2892 no . .
Fe2 H26A 3.4463 no . .
Fe2 H32B 3.5053 no . .
Fe2 H33A 3.3601 no . .
P1 H2A 3.5445 no . .
P1 H2B 3.1100 no . .
P1 H3A 3.5481 no . .
P1 H3B 3.0783 no . .
P1 H7A 3.5645 no . .
P1 H10A 3.1589 no . .
P1 H10C 3.4446 no . .
P1 H11B 3.4451 no . .
P1 H11C 3.3959 no . .
P1 H16B 3.2349 no . .
P2 H21A 3.1463 no . .
P2 H21B 3.5405 no . .
P2 H22A 3.0231 no . .
P2 H22B 3.5492 no . .
P2 H26A 3.5970 no . .
P2 H26B 3.1700 no . .
P2 H28B 3.5170 no . .
P2 H29C 3.3884 no . .
P2 H32B 3.5044 no . .
P2 H33A 3.2441 no . .
P2 H33B 3.4644 no . .
Si1 H2A 2.7007 no . .
Si1 H3B 3.3091 no . .
Si1 H9C 3.0942 no . .
Si2 H2A 3.2148 no . .
Si2 H2B 2.7370 no . .
Si2 H6C 3.0489 no . .
Si2 H15B 3.5576 no . .
Si3 H3A 3.1342 no . .
Si3 H3B 2.7183 no . .
Si3 H14B 3.1240 no . .
Si4 H2B 3.2617 no . .
Si4 H3A 2.7881 no . .
Si4 H12C 3.1101 no . .
Si5 H21A 2.7879 no . .
Si5 H21B 3.2827 no . .
Si5 H27C 3.1803 no . .
Si5 H28C 3.4557 no . .
Si5 H30A 3.5083 no . .
Si6 H21B 2.6928 no . .
Si6 H22A 3.3214 no . .
Si6 H25C 3.0477 no . .
Si7 H21A 3.1836 no . .
Si7 H22B 2.7474 no . .
Si7 H34C 3.1018 no . .
Si8 H22A 2.7757 no . .
Si8 H22B 3.1637 no . .
Si8 H31C 3.0904 no . .
O1 H11C 3.2223 no . .
O1 H12B 2.1993 no . .
O1 H16A 2.8616 no . .
O1 H16B 3.5664 no . .
O2 H7A 2.7583 no . .
O2 H11B 3.5256 no . .
O2 H11C 2.8615 no . .
O2 H33A 3.3572 no . .
O3 H7A 3.3304 no . .
O3 H7C 2.7593 no . .
O3 H9B 2.2305 no . .
O3 H10A 3.2254 no . .
O3 H28B 2.4187 no . .
O3 H29C 3.0674 no . .
O3 H33A 2.8162 no . .
O3 H33B 2.9264 no . .
O4 H32B 3.5180 no . .
O4 H32C 2.8116 no . .
O4 H33A 2.9833 no . .
O4 H34A 2.1946 no . .
O5 H26A 2.9625 no . .
O5 H26B 3.1707 no . .
O5 H32B 2.7568 no . .
O6 H10A 2.6225 no . .
O6 H10C 3.4303 no . .
O6 H16B 2.5993 no . .
O6 H25A 2.4623 no . .
O6 H26A 3.1596 no . .
O6 H28B 3.1918 no . .
O6 H28C 3.0077 no . .
C1 H3A 3.3655 no . .
C1 H3B 2.8564 no . .
C1 H5B 3.3929 no . .
C1 H5C 3.2701 no . .
C1 H6B 3.2173 no . .
C1 H6C 3.2230 no . .
C1 H7A 3.4336 no . .
C1 H7C 3.3404 no . .
C1 H8A 3.2532 no . .
C1 H8C 3.2360 no . .
C1 H9B 3.4401 no . .
C1 H9C 3.3522 no . .
C1 H10A 3.3115 no . .
C1 H10C 3.2933 no . .
C2 H5C 3.0074 no . .
C2 H6B 3.1478 no . .
C2 H8A 2.8558 no . .
C2 H8C 3.1634 no . .
C2 H15B 3.1932 no . .
C2 H15C 2.9287 no . .
C3 H5B 3.4067 no . .
C3 H5C 2.9258 no . .
C3 H11B 3.4895 no . .
C3 H13B 3.0909 no . .
C3 H13C 2.8434 no . .
C3 H14A 3.3462 no . .
C3 H15B 3.5937 no . .
C3 H15C 3.0134 no . .
C4 H2A 3.3575 no . .
C4 H2B 2.8498 no . .
C4 H11B 3.2108 no . .
C4 H11C 3.4026 no . .
C4 H12B 3.4508 no . .
C4 H12C 3.3442 no . .
C4 H13B 3.1650 no . .
C4 H13C 3.2671 no . .
C4 H14A 3.2601 no . .
C4 H14B 3.2946 no . .
C4 H15B 3.3653 no . .
C4 H15C 3.2830 no . .
C4 H16A 3.2802 no . .
C4 H16B 3.3146 no . .
C5 H2A 3.1042 no . .
C5 H3B 2.6924 no . .
C5 H6A 3.0814 no . .
C5 H6B 3.0925 no . .
C5 H7A 3.1102 no . .
C5 H7B 3.1095 no . .
C5 H11B 2.9908 no . .
C6 H2A 2.8992 no . .
C6 H5A 3.0433 no . .
C6 H5C 3.1193 no . .
C6 H7B 3.1544 no . .
C6 H7C 3.2852 no . .
C6 H8C 2.8904 no . .
C6 H9C 2.7711 no . .
C7 H5A 3.1113 no . .
C7 H5B 3.1091 no . .
C7 H6A 3.1754 no . .
C7 H6C 3.2744 no . .
C7 H9B 3.2622 no . .
C7 H9C 3.1436 no . .
C8 H2A 3.1115 no . .
C8 H2B 2.6999 no . .
C8 H6B 3.4089 no . .
C8 H6C 3.0899 no . .
C8 H9A 3.0636 no . .
C8 H9C 3.1704 no . .
C8 H10B 3.1250 no . .
C8 H10C 3.1312 no . .
C9 H6C 2.7650 no . .
C9 H7C 2.8118 no . .
C9 H8B 3.0691 no . .
C9 H8C 3.1630 no . .
C9 H10A 3.2190 no . .
C9 H10B 3.1060 no . .
C10 H2B 3.4747 no . .
C10 H8A 3.1315 no . .
C10 H8B 3.1306 no . .
C10 H9A 3.1630 no . .
C10 H9B 3.1660 no . .
C10 H15B 2.8896 no . .
C10 H28B 3.2056 no . .
C10 H28C 3.5194 no . .
C11 H3B 3.3141 no . .
C11 H5B 3.0312 no . .
C11 H12A 3.1765 no . .
C11 H12B 3.1783 no . .
C11 H13A 3.1894 no . .
C11 H13C 3.0982 no . .
C12 H11A 3.1992 no . .
C12 H11C 3.1493 no . .
C12 H13A 3.0482 no . .
C12 H13B 3.2199 no . .
C12 H14B 2.7441 no . .
C12 H16A 2.9504 no . .
C13 H3A 2.9446 no . .
C13 H3B 2.7615 no . .
C13 H11A 3.0574 no . .
C13 H11B 3.2213 no . .
C13 H12A 3.0779 no . .
C13 H12C 3.1792 no . .
C13 H14A 3.3077 no . .
C13 H14B 3.2017 no . .
C14 H3A 3.1273 no . .
C14 H12C 2.7440 no . .
C14 H13B 2.8761 no . .
C14 H15A 2.9763 no . .
C14 H15C 3.0434 no . .
C14 H16A 3.2706 no . .
C14 H16C 3.1644 no . .
C15 H2B 2.5815 no . .
C15 H3A 3.1162 no . .
C15 H10C 2.9335 no . .
C15 H14A 3.0210 no . .
C15 H14C 2.9910 no . .
C15 H16B 3.1915 no . .
C15 H16C 3.1509 no . .
C16 H12B 3.4083 no . .
C16 H12C 3.2578 no . .
C16 H14B 3.2424 no . .
C16 H14C 3.1937 no . .
C16 H15A 3.1816 no . .
C16 H15B 3.1698 no . .
C17 H11C 2.9358 no . .
C17 H12B 2.8058 no . .
C17 H16A 3.0397 no . .
C17 H16B 3.2537 no . .
C18 H7A 2.7056 no . .
C18 H11B 3.4890 no . .
C18 H11C 2.6968 no . .
C18 H33A 3.1607 no . .
C19 H7A 3.0880 no . .
C19 H7C 3.0274 no . .
C19 H9B 2.8954 no . .
C19 H10A 2.9875 no . .
C19 H28B 2.8747 no . .
C19 H33A 2.8538 no . .
C19 H33B 3.5239 no . .
C20 H22A 2.8611 no . .
C20 H22B 3.3812 no . .
C20 H24B 3.2431 no . .
C20 H24C 3.1923 no . .
C20 H25A 3.4956 no . .
C20 H25C 3.3243 no . .
C20 H26A 3.5812 no . .
C20 H26B 3.1946 no . .
C20 H27A 3.2463 no . .
C20 H27C 3.2420 no . .
C20 H28B 3.3744 no . .
C20 H28C 3.3173 no . .
C20 H29B 3.2832 no . .
C20 H29C 3.2961 no . .
C21 H24B 2.8819 no . .
C21 H24C 3.1143 no . .
C21 H27A 3.1199 no . .
C21 H29B 3.0779 no . .
C21 H30A 3.2668 no . .
C21 H30C 2.8613 no . .
C22 H29B 2.9529 no . .
C22 H29C 3.3622 no . .
C22 H30C 3.0629 no . .
C22 H31A 3.1589 no . .
C22 H35B 2.8444 no . .
C22 H35C 3.1163 no . .
C23 H21A 2.8435 no . .
C23 H21B 3.3600 no . .
C23 H30A 3.4134 no . .
C23 H30C 3.3162 no . .
C23 H31A 3.2028 no . .
C23 H31C 3.2369 no . .
C23 H32B 3.4104 no . .
C23 H32C 3.3061 no . .
C23 H33A 3.3680 no . .
C23 H33B 3.3290 no . .
C23 H34A 3.4652 no . .
C23 H34C 3.3540 no . .
C23 H35B 3.2539 no . .
C23 H35C 3.2254 no . .
C24 H21A 2.6812 no . .
C24 H21B 3.1628 no . .
C24 H25B 3.0567 no . .
C24 H25C 3.2401 no . .
C24 H26B 3.3859 no . .
C24 H26C 2.9821 no . .
C24 H27C 3.1773 no . .
C25 H24A 3.0831 no . .
C25 H24C 3.2097 no . .
C25 H26A 2.9515 no . .
C25 H26C 3.2659 no . .
C25 H27C 2.9830 no . .
C25 H28C 2.5659 no . .
C26 H24A 3.1615 no . .
C26 H24B 3.1661 no . .
C26 H25A 3.0558 no . .
C26 H25B 3.1415 no . .
C26 H30A 2.9286 no . .
C27 H21B 2.8432 no . .
C27 H24C 3.0140 no . .
C27 H25C 2.9347 no . .
C27 H28A 3.1392 no . .
C27 H28C 3.2378 no . .
C27 H29A 3.1250 no . .
C27 H29B 3.1164 no . .
C28 H10A 3.0925 no . .
C28 H10B 3.3199 no . .
C28 H25A 3.1515 no . .
C28 H25C 2.8769 no . .
C28 H27B 3.1474 no . .
C28 H27C 3.2372 no . .
C28 H29A 3.0986 no . .
C28 H29C 3.1794 no . .
C29 H21B 3.1786 no . .
C29 H22A 2.6913 no . .
C29 H27A 3.1233 no . .
C29 H27B 3.1233 no . .
C29 H28A 3.1341 no . .
C29 H28B 3.1397 no . .
C29 H33B 3.2129 no . .
C30 H21A 2.5485 no . .
C30 H22B 3.2045 no . .
C30 H24B 3.4825 no . .
C30 H26B 3.0450 no . .
C30 H31A 3.0628 no . .
C30 H31B 3.0086 no . .
C30 H32A 3.1318 no . .
C30 H32B 3.1366 no . .
C31 H22B 2.9271 no . .
C31 H30B 3.0079 no . .
C31 H30C 3.0571 no . .
C31 H32A 3.1911 no . .
C31 H32C 3.3340 no . .
C31 H34C 2.7385 no . .
C31 H35C 2.9868 no . .
C32 H30A 3.1359 no . .
C32 H30B 3.1296 no . .
C32 H31B 3.2330 no . .
C32 H31C 3.2902 no . .
C32 H34A 3.2780 no . .
C32 H34C 3.2088 no . .
C33 H22A 3.5172 no . .
C33 H29C 3.1715 no . .
C33 H34A 3.1579 no . .
C33 H34B 3.1534 no . .
C33 H35A 3.1240 no . .
C33 H35B 3.1267 no . .
C34 H31C 2.7375 no . .
C34 H32C 2.8571 no . .
C34 H33A 3.2050 no . .
C34 H33C 3.1014 no . .
C34 H35A 3.0954 no . .
C34 H35C 3.1957 no . .
C35 H22A 2.7435 no . .
C35 H22B 3.0031 no . .
C35 H31A 3.4464 no . .
C35 H31C 3.2149 no . .
C35 H33B 3.1262 no . .
C35 H33C 3.1131 no . .
C35 H34B 3.0855 no . .
C35 H34C 3.2027 no . .
C36 H32B 3.2294 no . .
C36 H32C 3.0081 no . .
C36 H33A 2.7207 no . .
C36 H34A 2.8409 no . .
C37 H26A 2.8346 no . .
C37 H26B 3.0884 no . .
C37 H32B 2.7581 no . .
C38 H10A 3.0203 no . .
C38 H16B 3.1013 no . .
C38 H25A 3.0042 no . .
C38 H26A 2.9933 no . .
C38 H28B 3.0444 no . .
C38 H28C 3.2915 no . .
H2A H3A 2.4690 no . .
H2A H3B 2.2857 no . .
H2A H5C 2.5926 no . .
H2A H6B 2.3654 no . .
H2A H6C 3.3320 no . .
H2A H8A 2.9267 no . .
H2A H8C 2.8536 no . .
H2A H15C 3.5377 no . .
H2B H3A 2.2857 no . .
H2B H3B 2.8553 no . .
H2B H8A 2.1826 no . .
H2B H8B 3.5959 no . .
H2B H8C 2.9639 no . .
H2B H10C 3.0800 no . .
H2B H15A 3.5015 no . .
H2B H15B 2.4009 no . .
H2B H15C 2.1460 no . .
H3A H5C 3.5409 no . .
H3A H13B 2.6658 no . .
H3A H13C 2.7727 no . .
H3A H14A 2.6154 no . .
H3A H14B 3.5758 no . .
H3A H15B 3.5852 no . .
H3A H15C 2.5934 no . .
H3B H5A 3.5991 no . .
H3B H5B 2.6362 no . .
H3B H5C 2.1449 no . .
H3B H11B 2.8566 no . .
H3B H13B 3.0278 no . .
H3B H13C 2.2730 no . .
H5A H6A 2.8521 no . .
H5A H6B 3.2641 no . .
H5A H7A 3.3438 no . .
H5A H7B 2.9345 no . .
H5B H7A 2.9330 no . .
H5B H7B 3.3399 no . .
H5B H11A 3.5950 no . .
H5B H11B 2.0674 no . .
H5B H11C 3.4427 no . .
H5C H6A 3.3538 no . .
H5C H6B 2.9430 no . .
H5C H11B 3.2427 no . .
H6A H7B 2.9533 no . .
H6A H7C 3.4853 no . .
H6A H9C 3.2921 no . .
H6B H8C 2.6064 no . .
H6B H9C 3.4681 no . .
H6C H7B 3.4413 no . .
H6C H7C 3.1947 no . .
H6C H8C 2.4195 no . .
H6C H9A 3.3297 no . .
H6C H9B 3.4328 no . .
H6C H9C 1.9801 no . .
H7B H9C 3.5731 no . .
H7C H9B 2.4065 no . .
H7C H9C 2.4973 no . .
H8A H10B 3.3585 no . .
H8A H10C 2.9606 no . .
H8A H15B 3.1198 no . .
H8A H15C 3.3441 no . .
H8B H9A 2.8347 no . .
H8B H9C 3.3545 no . .
H8B H10B 2.9532 no . .
H8B H10C 3.3659 no . .
H8C H9A 3.3364 no . .
H8C H9C 3.0447 no . .
H9A H10A 3.4761 no . .
H9A H10B 2.9414 no . .
H9A H28A 3.4972 no . .
H9B H10A 3.0628 no . .
H9B H10B 3.3215 no . .
H9B H28A 3.4867 no . .
H9B H28B 3.0561 no . .
H10A H15B 3.3624 no . .
H10A H16B 3.4463 no . .
H10A H28A 3.3334 no . .
H10A H28B 2.5068 no . .
H10A H28C 2.9811 no . .
H10B H15B 3.5082 no . .
H10B H28A 3.1343 no . .
H10B H28B 3.1172 no . .
H10B H28C 3.1466 no . .
H10C H15A 3.4448 no . .
H10C H15B 1.9670 no . .
H10C H15C 3.4347 no . .
H10C H16B 3.3027 no . .
H11A H12A 3.0415 no . .
H11A H12B 3.4503 no . .
H11A H13A 2.9437 no . .
H11A H13C 3.1911 no . .
H11B H13A 3.5479 no . .
H11B H13C 3.0193 no . .
H11C H12A 3.3774 no . .
H11C H12B 2.9911 no . .
H12A H13A 2.8159 no . .
H12A H13B 3.4093 no . .
H12A H14B 3.3049 no . .
H12B H14B 3.3948 no . .
H12B H16A 2.5659 no . .
H12C H13A 3.3100 no . .
H12C H13B 3.1016 no . .
H12C H14A 3.3706 no . .
H12C H14B 1.9220 no . .
H12C H14C 3.3325 no . .
H12C H16A 2.6315 no . .
H13B H14A 2.4587 no . .
H13B H14B 2.5695 no . .
H14A H15A 3.2023 no . .
H14A H15C 2.8546 no . .
H14B H16A 3.1557 no . .
H14B H16C 3.4231 no . .
H14C H15A 2.7535 no . .
H14C H15C 3.2534 no . .
H14C H16A 3.5051 no . .
H14C H16C 2.9928 no . .
H15A H16B 3.4490 no . .
H15A H16C 2.9992 no . .
H15B H16B 3.0293 no . .
H15B H16C 3.3751 no . .
H21A H22A 2.8682 no . .
H21A H22B 2.3040 no . .
H21A H24A 3.5964 no . .
H21A H24B 2.1793 no . .
H21A H24C 2.8800 no . .
H21A H26B 3.3086 no . .
H21A H30A 2.4824 no . .
H21A H30B 3.4625 no . .
H21A H30C 2.0330 no . .
H21B H22A 2.3042 no . .
H21B H22B 2.4788 no . .
H21B H24B 3.0181 no . .
H21B H24C 2.8488 no . .
H21B H27A 2.3124 no . .
H21B H27C 3.2403 no . .
H21B H29B 2.7096 no . .
H21B H30C 3.4735 no . .
H22A H29A 3.5991 no . .
H22A H29B 2.1531 no . .
H22A H29C 2.6201 no . .
H22A H33B 3.1197 no . .
H22A H35B 2.2300 no . .
H22A H35C 2.9960 no . .
H22B H29B 3.5861 no . .
H22B H30C 2.7127 no . .
H22B H31A 2.3813 no . .
H22B H31C 3.3527 no . .
H22B H35B 2.8373 no . .
H22B H35C 2.7211 no . .
H24A H25B 2.8195 no . .
H24A H25C 3.4196 no . .
H24A H26C 2.8372 no . .
H24B H26B 3.2610 no . .
H24B H26C 3.1162 no . .
H24B H30A 2.9799 no . .
H24B H30C 3.0698 no . .
H24C H25B 3.3396 no . .
H24C H25C 3.1444 no . .
H24C H27A 2.8287 no . .
H24C H27C 2.4759 no . .
H25A H26A 2.7305 no . .
H25A H26C 3.4885 no . .
H25A H28B 3.5020 no . .
H25A H28C 2.2849 no . .
H25B H26A 3.1680 no . .
H25B H26C 3.1478 no . .
H25B H27C 3.4882 no . .
H25B H28C 3.4439 no . .
H25C H27B 3.4274 no . .
H25C H27C 2.2212 no . .
H25C H28A 3.3713 no . .
H25C H28C 2.1412 no . .
H26B H30A 2.1235 no . .
H26B H30C 3.5662 no . .
H26B H32B 3.0402 no . .
H26C H30A 3.1885 no . .
H27A H29A 3.3574 no . .
H27A H29B 2.9403 no . .
H27B H28A 2.9348 no . .
H27B H28C 3.4345 no . .
H27B H29A 2.9491 no . .
H27B H29B 3.3455 no . .
H27C H28A 3.4225 no . .
H27C H28C 3.1326 no . .
H28A H29A 2.9238 no . .
H28A H29C 3.4243 no . .
H28B H29A 3.3185 no . .
H28B H29C 3.0144 no . .
H29B H33B 3.4633 no . .
H29B H35B 3.4594 no . .
H29C H33A 3.4994 no . .
H29C H33B 2.2700 no . .
H30A H32A 3.3664 no . .
H30A H32B 2.9663 no . .
H30B H31A 3.2585 no . .
H30B H31B 2.7809 no . .
H30B H32A 2.9547 no . .
H30B H32B 3.3643 no . .
H30C H31A 2.8888 no . .
H30C H31B 3.2512 no . .
H31A H34C 3.4024 no . .
H31A H35C 2.6447 no . .
H31B H32A 3.0194 no . .
H31B H32C 3.5683 no . .
H31B H34C 3.2905 no . .
H31C H32A 3.4461 no . .
H31C H32C 3.2297 no . .
H31C H34A 3.3851 no . .
H31C H34B 3.3104 no . .
H31C H34C 1.9264 no . .
H31C H35C 2.5735 no . .
H32C H34A 2.4153 no . .
H32C H34C 2.5945 no . .
H33A H34A 3.0464 no . .
H33A H34B 3.4581 no . .
H33B H35A 3.3597 no . .
H33B H35B 2.9542 no . .
H33C H34A 3.3189 no . .
H33C H34B 2.9331 no . .
H33C H35A 2.9376 no . .
H33C H35B 3.3453 no . .
H34B H35A 2.8596 no . .
H34B H35C 3.3631 no . .
H34C H35A 3.3863 no . .
H34C H35C 3.0871 no . .
Si2 H9A 3.5897 no . 3_757
O1 H5A 2.9442 no . 2_656
O1 H32C 3.5637 no . 3_656
O1 H34A 3.2294 no . 3_656
O1 H34B 3.5055 no . 3_656
O1 H34C 3.0179 no . 3_656
O2 H14C 2.8432 no . 2_646
O2 H16C 2.5949 no . 2_646
O2 H32A 3.1784 no . 3_656
O3 H24A 3.1210 no . 2_746
O3 H24C 3.3732 no . 2_746
O4 H32C 3.4811 no . 3_656
O5 H5A 2.8537 no . 2_656
O5 H5B 3.3449 no . 2_656
O5 H5C 2.7965 no . 2_656
O5 H15A 2.7682 no . 4_554
O5 H15C 3.3569 no . 4_554
O6 H30B 3.4576 no . 4_555
C2 H3A 3.2355 no . 3_657
C2 H13B 3.4464 no . 3_657
C2 H14A 3.3830 no . 3_657
C3 H3A 3.0135 no . 3_657
C5 H34B 3.5471 no . 4_545
C6 H27B 3.5814 no . 3_757
C6 H34B 2.9443 no . 4_545
C6 H35A 3.2792 no . 4_545
C7 H24C 3.5321 no . 2_746
C8 H9A 3.5503 no . 3_757
C8 H13B 3.4851 no . 3_657
C8 H26C 3.1556 no . 4_555
C8 H28A 3.0041 no . 3_757
C8 H29A 3.0646 no . 3_757
C9 H8B 3.4634 no . 3_757
C9 H9A 2.9481 no . 3_757
C9 H10B 3.5588 no . 3_757
C9 H24A 3.5130 no . 2_746
C9 H24B 3.4870 no . 2_746
C10 H9A 3.5908 no . 3_757
C10 H30A 3.5325 no . 4_555
C10 H30B 3.4234 no . 4_555
C11 H16C 3.3982 no . 2_646
C11 H31B 3.1780 no . 3_656
C11 H32A 3.1779 no . 3_656
C12 H7B 3.4468 no . 2_656
C12 H27A 3.4167 no . 1_455
C12 H31B 3.4442 no . 3_656
C12 H31C 3.2005 no . 3_656
C12 H34C 3.5222 no . 3_656
C13 H8A 3.2754 no . 3_657
C13 H26C 3.4610 no . 2_646
C13 H29A 3.4577 no . 1_455
C14 H2A 3.4311 no . 3_657
C14 H6B 3.3387 no . 3_657
C15 H26B 3.3562 no . 4_555
C15 H32B 3.4685 no . 4_555
C18 H16C 3.5017 no . 2_646
C21 H35C 3.4645 no . 3_756
C22 H31A 3.1200 no . 3_756
C22 H35C 3.2053 no . 3_756
C24 H7C 3.3811 no . 2_756
C24 H8B 3.5701 no . 4_554
C24 H9B 3.2897 no . 2_756
C25 H29C 3.4765 no . 2_756
C25 H33B 3.4368 no . 2_756
C26 H8A 3.3364 no . 4_554
C26 H13C 3.4429 no . 2_656
C26 H15B 3.5920 no . 4_554
C27 H14B 3.4624 no . 1_655
C27 H33C 3.4447 no . 2_756
C28 H8B 3.4241 no . 3_757
C28 H8C 3.4441 no . 3_757
C29 H8B 3.5657 no . 3_757
C29 H13A 3.1879 no . 1_655
C29 H24A 3.3392 no . 2_746
C29 H25B 2.8887 no . 2_746
C30 H10B 3.5703 no . 4_554
C30 H10C 3.3069 no . 4_554
C31 H11A 3.2470 no . 3_656
C31 H12A 2.9869 no . 3_656
C31 H22A 3.5306 no . 3_756
C31 H22B 3.5309 no . 3_756
C31 H35B 3.4501 no . 3_756
C32 H11C 3.3969 no . 3_656
C32 H15A 3.2568 no . 4_554
C33 H25C 3.5722 no . 2_746
C33 H27C 3.3769 no . 2_746
C34 H5A 3.5161 no . 4_544
C34 H6A 2.9491 no . 4_544
C35 H6A 3.3583 no . 4_544
C35 H22B 3.1875 no . 3_756
C35 H30C 3.3412 no . 3_756
C35 H31A 3.2800 no . 3_756
C37 H5A 3.5509 no . 2_656
C37 H15A 3.5764 no . 4_554
H2A C14 3.4311 no . 3_657
H2A H3A 2.9283 no . 3_657
H2A H13B 2.8644 no . 3_657
H2A H14A 2.4550 no . 3_657
H2B H3A 3.2141 no . 3_657
H2B H13B 3.1140 no . 3_657
H2B H13C 3.2366 no . 3_657
H3A C2 3.2355 no . 3_657
H3A C3 3.0135 no . 3_657
H3A H2A 2.9283 no . 3_657
H3A H2B 3.2141 no . 3_657
H3A H3A 2.3027 no . 3_657
H3A H3B 3.2212 no . 3_657
H3A H15C 3.4168 no . 3_657
H3B H3A 3.2212 no . 3_657
H3B H15C 3.2112 no . 3_657
H5A O1 2.9442 no . 2_646
H5A O5 2.8537 no . 2_646
H5A C34 3.5161 no . 4_545
H5A C37 3.5509 no . 2_646
H5A H12B 3.5876 no . 2_646
H5A H16A 3.3482 no . 2_646
H5A H34B 2.7846 no . 4_545
H5B O5 3.3449 no . 2_646
H5B H16A 3.1280 no . 2_646
H5B H16C 3.4543 no . 2_646
H5C O5 2.7965 no . 2_646
H5C H14A 3.1376 no . 3_657
H5C H15C 3.3618 no . 3_657
H6A C34 2.9491 no . 4_545
H6A C35 3.3583 no . 4_545
H6A H33C 3.1634 no . 4_545
H6A H34A 3.5792 no . 4_545
H6A H34B 2.0309 no . 4_545
H6A H34C 3.4073 no . 4_545
H6A H35A 2.5704 no . 4_545
H6B C14 3.3387 no . 3_657
H6B H14A 2.7159 no . 3_657
H6B H14B 3.4829 no . 3_657
H6B H14C 3.3204 no . 3_657
H6B H27B 2.9432 no . 3_757
H6B H33C 3.5262 no . 4_545
H6B H34B 3.2389 no . 4_545
H6C H27B 3.4127 no . 3_757
H6C H28A 3.2312 no . 3_757
H6C H35A 3.1276 no . 4_545
H7A H12C 3.5610 no . 2_646
H7A H16A 3.5167 no . 2_646
H7B C12 3.4468 no . 2_646
H7B H12A 3.4955 no . 2_646
H7B H12B 3.2706 no . 2_646
H7B H12C 3.0207 no . 2_646
H7B H24C 3.5194 no . 2_746
H7B H34B 3.5706 no . 4_545
H7C C24 3.3811 no . 2_746
H7C H24A 3.5184 no . 2_746
H7C H24B 3.3473 no . 2_746
H7C H24C 2.7717 no . 2_746
H8A C13 3.2754 no . 3_657
H8A C26 3.3364 no . 4_555
H8A H13A 3.2364 no . 3_657
H8A H13B 2.9300 no . 3_657
H8A H13C 3.1133 no . 3_657
H8A H26C 2.3802 no . 4_555
H8A H29A 3.0355 no . 3_757
H8B C9 3.4634 no . 3_757
H8B C24 3.5701 no . 4_555
H8B C28 3.4241 no . 3_757
H8B C29 3.5657 no . 3_757
H8B H9A 2.7988 no . 3_757
H8B H9B 3.2633 no . 3_757
H8B H24A 2.8301 no . 4_555
H8B H24B 3.4897 no . 4_555
H8B H26C 3.0977 no . 4_555
H8B H28A 2.5922 no . 3_757
H8B H28B 3.5989 no . 3_757
H8B H29A 2.7343 no . 3_757
H8C C28 3.4441 no . 3_757
H8C H13B 3.1284 no . 3_657
H8C H27B 2.7683 no . 3_757
H8C H28A 2.5650 no . 3_757
H8C H29A 2.9079 no . 3_757
H9A Si2 3.5897 no . 3_757
H9A C8 3.5503 no . 3_757
H9A C9 2.9481 no . 3_757
H9A C10 3.5908 no . 3_757
H9A H8B 2.7988 no . 3_757
H9A H9A 2.0263 no . 3_757
H9A H9B 3.4588 no . 3_757
H9A H9C 3.5401 no . 3_757
H9A H10B 2.8487 no . 3_757
H9A H24A 3.5896 no . 2_746
H9A H24B 3.5951 no . 2_746
H9A H28A 3.3560 no . 3_757
H9B C24 3.2897 no . 2_746
H9B H8B 3.2633 no . 3_757
H9B H9A 3.4588 no . 3_757
H9B H24A 2.8443 no . 2_746
H9B H24B 3.1680 no . 2_746
H9B H24C 3.3227 no . 2_746
H9C H9A 3.5401 no . 3_757
H9C H10B 3.4172 no . 3_757
H9C H24A 3.5984 no . 2_746
H9C H24B 3.1451 no . 2_746
H9C H28A 3.4074 no . 3_757
H10A H30B 3.5824 no . 4_555
H10B C9 3.5588 no . 3_757
H10B C30 3.5703 no . 4_555
H10B H9A 2.8487 no . 3_757
H10B H9C 3.4172 no . 3_757
H10B H24B 3.5306 no . 4_555
H10B H30A 3.2927 no . 4_555
H10B H30B 3.2774 no . 4_555
H10B H30C 3.5591 no . 4_555
H10C C30 3.3069 no . 4_555
H10C H30A 2.8809 no . 4_555
H10C H30B 2.8887 no . 4_555
H11A C31 3.2470 no . 3_656
H11A H16C 3.4168 no . 2_646
H11A H31B 2.3720 no . 3_656
H11A H31C 3.4854 no . 3_656
H11A H32A 2.8962 no . 3_656
H11B H16C 3.0251 no . 2_646
H11C C32 3.3969 no . 3_656
H11C H16C 3.1971 no . 2_646
H11C H31B 3.3426 no . 3_656
H11C H32A 2.6041 no . 3_656
H11C H32C 3.4011 no . 3_656
H12A C31 2.9869 no . 3_656
H12A H7B 3.4955 no . 2_656
H12A H21B 3.5535 no . 1_455
H12A H27A 3.0321 no . 1_455
H12A H29B 3.4409 no . 1_455
H12A H31A 3.4590 no . 3_656
H12A H31B 2.6924 no . 3_656
H12A H31C 2.4527 no . 3_656
H12A H34C 3.2280 no . 3_656
H12B H5A 3.5876 no . 2_656
H12B H7B 3.2706 no . 2_656
H12B H31C 3.1227 no . 3_656
H12B H34C 2.9089 no . 3_656
H12C H7A 3.5610 no . 2_656
H12C H7B 3.0207 no . 2_656
H12C H27A 2.9084 no . 1_455
H12C H27B 3.5941 no . 1_455
H13A C29 3.1879 no . 1_455
H13A H8A 3.2364 no . 3_657
H13A H25B 3.5803 no . 2_646
H13A H26A 3.4669 no . 2_646
H13A H26C 3.1632 no . 2_646
H13A H27B 3.5078 no . 1_455
H13A H29A 2.6475 no . 1_455
H13A H29B 2.8545 no . 1_455
H13B C2 3.4464 no . 3_657
H13B C8 3.4851 no . 3_657
H13B H2A 2.8644 no . 3_657
H13B H2B 3.1140 no . 3_657
H13B H8A 2.9300 no . 3_657
H13B H8C 3.1284 no . 3_657
H13B H27B 3.1618 no . 1_455
H13B H29A 3.4781 no . 1_455
H13C C26 3.4429 no . 2_646
H13C H2B 3.2366 no . 3_657
H13C H8A 3.1133 no . 3_657
H13C H15C 3.0823 no . 3_657
H13C H26A 3.0425 no . 2_646
H13C H26C 2.9504 no . 2_646
H14A C2 3.3830 no . 3_657
H14A H2A 2.4550 no . 3_657
H14A H5C 3.1376 no . 3_657
H14A H6B 2.7159 no . 3_657
H14A H27B 3.5616 no . 1_455
H14B C27 3.4624 no . 1_455
H14B H6B 3.4829 no . 3_657
H14B H27A 3.1424 no . 1_455
H14B H27B 2.9700 no . 1_455
H14C O2 2.8432 no . 2_656
H14C H6B 3.3204 no . 3_657
H15A O5 2.7682 no . 4_555
H15A C32 3.2568 no . 4_555
H15A C37 3.5764 no . 4_555
H15A H26B 3.0558 no . 4_555
H15A H30A 3.4685 no . 4_555
H15A H32A 3.1045 no . 4_555
H15A H32B 2.5586 no . 4_555
H15B C26 3.5920 no . 4_555
H15B H26B 3.0518 no . 4_555
H15B H26C 3.2797 no . 4_555
H15B H30A 3.1058 no . 4_555
H15B H30B 3.4551 no . 4_555
H15C O5 3.3569 no . 4_555
H15C H3A 3.4168 no . 3_657
H15C H3B 3.2112 no . 3_657
H15C H5C 3.3618 no . 3_657
H15C H13C 3.0823 no . 3_657
H15C H26B 3.4138 no . 4_555
H15C H26C 3.4025 no . 4_555
H16A H5A 3.3482 no . 2_656
H16A H5B 3.1280 no . 2_656
H16A H7A 3.5167 no . 2_656
H16C O2 2.5949 no . 2_656
H16C C11 3.3982 no . 2_656
H16C C18 3.5017 no . 2_656
H16C H5B 3.4543 no . 2_656
H16C H11A 3.4168 no . 2_656
H16C H11B 3.0251 no . 2_656
H16C H11C 3.1971 no . 2_656
H16C H32A 2.9581 no . 4_555
H21A H35C 3.2711 no . 3_756
H21B H12A 3.5535 no . 1_655
H21B H35C 3.3129 no . 3_756
H22A C31 3.5306 no . 3_756
H22A H31A 2.7023 no . 3_756
H22A H35C 3.5836 no . 3_756
H22B C31 3.5309 no . 3_756
H22B C35 3.1875 no . 3_756
H22B H22B 3.0490 no . 3_756
H22B H31A 2.6615 no . 3_756
H22B H31C 3.5970 no . 3_756
H22B H35B 3.2037 no . 3_756
H22B H35C 2.3711 no . 3_756
H24A O3 3.1210 no . 2_756
H24A C9 3.5130 no . 2_756
H24A C29 3.3392 no . 2_756
H24A H7C 3.5184 no . 2_756
H24A H8B 2.8301 no . 4_554
H24A H9A 3.5896 no . 2_756
H24A H9B 2.8443 no . 2_756
H24A H9C 3.5984 no . 2_756
H24A H29A 2.8931 no . 2_756
H24A H29C 2.8796 no . 2_756
H24A H33B 3.4601 no . 2_756
H24B C9 3.4870 no . 2_756
H24B H7C 3.3473 no . 2_756
H24B H8B 3.4897 no . 4_554
H24B H9A 3.5951 no . 2_756
H24B H9B 3.1680 no . 2_756
H24B H9C 3.1451 no . 2_756
H24B H10B 3.5306 no . 4_554
H24C O3 3.3732 no . 2_756
H24C C7 3.5321 no . 2_756
H24C H7B 3.5194 no . 2_756
H24C H7C 2.7717 no . 2_756
H24C H9B 3.3227 no . 2_756
H24C H33B 3.4354 no . 2_756
H25B C29 2.8887 no . 2_756
H25B H13A 3.5803 no . 2_656
H25B H29A 2.8293 no . 2_756
H25B H29B 2.7643 no . 2_756
H25B H29C 2.5826 no . 2_756
H25B H33B 2.9876 no . 2_756
H25B H35B 3.2141 no . 2_756
H25C C33 3.5722 no . 2_756
H25C H33B 3.0263 no . 2_756
H25C H33C 3.2651 no . 2_756
H25C H35A 3.5120 no . 2_756
H25C H35B 3.2734 no . 2_756
H26A H13A 3.4669 no . 2_656
H26A H13C 3.0425 no . 2_656
H26B C15 3.3562 no . 4_554
H26B H15A 3.0558 no . 4_554
H26B H15B 3.0518 no . 4_554
H26B H15C 3.4138 no . 4_554
H26C C8 3.1556 no . 4_554
H26C C13 3.4610 no . 2_656
H26C H8A 2.3802 no . 4_554
H26C H8B 3.0977 no . 4_554
H26C H13A 3.1632 no . 2_656
H26C H13C 2.9504 no . 2_656
H26C H15B 3.2797 no . 4_554
H26C H15C 3.4025 no . 4_554
H26C H29A 3.2987 no . 2_756
H27A C12 3.4167 no . 1_655
H27A H12A 3.0321 no . 1_655
H27A H12C 2.9084 no . 1_655
H27A H14B 3.1424 no . 1_655
H27B C6 3.5814 no . 3_757
H27B H6B 2.9432 no . 3_757
H27B H6C 3.4127 no . 3_757
H27B H8C 2.7683 no . 3_757
H27B H12C 3.5941 no . 1_655
H27B H13A 3.5078 no . 1_655
H27B H13B 3.1618 no . 1_655
H27B H14A 3.5616 no . 1_655
H27B H14B 2.9700 no . 1_655
H27B H33C 3.4044 no . 2_756
H27C C33 3.3769 no . 2_756
H27C H33B 3.2221 no . 2_756
H27C H33C 2.6754 no . 2_756
H28A C8 3.0041 no . 3_757
H28A H6C 3.2312 no . 3_757
H28A H8B 2.5922 no . 3_757
H28A H8C 2.5650 no . 3_757
H28A H9A 3.3560 no . 3_757
H28A H9C 3.4074 no . 3_757
H28B H8B 3.5989 no . 3_757
H29A C8 3.0646 no . 3_757
H29A C13 3.4577 no . 1_655
H29A H8A 3.0355 no . 3_757
H29A H8B 2.7343 no . 3_757
H29A H8C 2.9079 no . 3_757
H29A H13A 2.6475 no . 1_655
H29A H13B 3.4781 no . 1_655
H29A H24A 2.8931 no . 2_746
H29A H25B 2.8293 no . 2_746
H29A H26C 3.2987 no . 2_746
H29B H12A 3.4409 no . 1_655
H29B H13A 2.8545 no . 1_655
H29B H25B 2.7643 no . 2_746
H29B H31A 3.4732 no . 3_756
H29B H31B 3.5116 no . 3_756
H29C C25 3.4765 no . 2_746
H29C H24A 2.8796 no . 2_746
H29C H25B 2.5826 no . 2_746
H30A C10 3.5325 no . 4_554
H30A H10B 3.2927 no . 4_554
H30A H10C 2.8809 no . 4_554
H30A H15A 3.4685 no . 4_554
H30A H15B 3.1058 no . 4_554
H30B O6 3.4576 no . 4_554
H30B C10 3.4234 no . 4_554
H30B H10A 3.5824 no . 4_554
H30B H10B 3.2774 no . 4_554
H30B H10C 2.8887 no . 4_554
H30B H15B 3.4551 no . 4_554
H30C C35 3.3412 no . 3_756
H30C H10B 3.5591 no . 4_554
H30C H35A 3.2481 no . 3_756
H30C H35B 3.0708 no . 3_756
H30C H35C 3.1427 no . 3_756
H31A C22 3.1200 no . 3_756
H31A C35 3.2800 no . 3_756
H31A H12A 3.4590 no . 3_656
H31A H22A 2.7023 no . 3_756
H31A H22B 2.6615 no . 3_756
H31A H29B 3.4732 no . 3_756
H31A H35B 2.6037 no . 3_756
H31A H35C 3.0805 no . 3_756
H31B C11 3.1780 no . 3_656
H31B C12 3.4442 no . 3_656
H31B H11A 2.3720 no . 3_656
H31B H11C 3.3426 no . 3_656
H31B H12A 2.6924 no . 3_656
H31B H29B 3.5116 no . 3_756
H31B H35B 3.5550 no . 3_756
H31C C12 3.2005 no . 3_656
H31C H11A 3.4854 no . 3_656
H31C H12A 2.4527 no . 3_656
H31C H12B 3.1227 no . 3_656
H31C H22B 3.5970 no . 3_756
H32A O2 3.1784 no . 3_656
H32A C11 3.1779 no . 3_656
H32A H11A 2.8962 no . 3_656
H32A H11C 2.6041 no . 3_656
H32A H15A 3.1045 no . 4_554
H32A H16C 2.9581 no . 4_554
H32B C15 3.4685 no . 4_554
H32B H15A 2.5586 no . 4_554
H32C O1 3.5637 no . 3_656
H32C O4 3.4811 no . 3_656
H32C H11C 3.4011 no . 3_656
H33B C25 3.4368 no . 2_746
H33B H24A 3.4601 no . 2_746
H33B H24C 3.4354 no . 2_746
H33B H25B 2.9876 no . 2_746
H33B H25C 3.0263 no . 2_746
H33B H27C 3.2221 no . 2_746
H33C C27 3.4447 no . 2_746
H33C H6A 3.1634 no . 4_544
H33C H6B 3.5262 no . 4_544
H33C H25C 3.2651 no . 2_746
H33C H27B 3.4044 no . 2_746
H33C H27C 2.6754 no . 2_746
H34A O1 3.2294 no . 3_656
H34A H6A 3.5792 no . 4_544
H34B O1 3.5055 no . 3_656
H34B C5 3.5471 no . 4_544
H34B C6 2.9443 no . 4_544
H34B H5A 2.7846 no . 4_544
H34B H6A 2.0309 no . 4_544
H34B H6B 3.2389 no . 4_544
H34B H7B 3.5706 no . 4_544
H34C O1 3.0179 no . 3_656
H34C C12 3.5222 no . 3_656
H34C H6A 3.4073 no . 4_544
H34C H12A 3.2280 no . 3_656
H34C H12B 2.9089 no . 3_656
H35A C6 3.2792 no . 4_544
H35A H6A 2.5704 no . 4_544
H35A H6C 3.1276 no . 4_544
H35A H25C 3.5120 no . 2_746
H35A H30C 3.2481 no . 3_756
H35B C31 3.4501 no . 3_756
H35B H22B 3.2037 no . 3_756
H35B H25B 3.2141 no . 2_746
H35B H25C 3.2734 no . 2_746
H35B H30C 3.0708 no . 3_756
H35B H31A 2.6037 no . 3_756
H35B H31B 3.5550 no . 3_756
H35C C21 3.4645 no . 3_756
H35C C22 3.2053 no . 3_756
H35C H21A 3.2711 no . 3_756
H35C H21B 3.3129 no . 3_756
H35C H22A 3.5836 no . 3_756
H35C H22B 2.3711 no . 3_756
H35C H30C 3.1427 no . 3_756
H35C H31A 3.0805 no . 3_756

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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)Fe(CO)2(norAzado)
_database_code_depnum_ccdc_archive 'CCDC 1057112'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H52 Fe N O3 P Si4'
_chemical_formula_moiety         'C26 H52 Fe N O3 P Si4'
_chemical_formula_weight         625.86
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.4542(8)
_cell_length_b                   11.3877(10)
_cell_length_c                   16.3807(15)
_cell_angle_alpha                75.408(5)
_cell_angle_beta                 87.846(7)
_cell_angle_gamma                79.154(6)
_cell_volume                     1676.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7365
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      30.66
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            palegreen
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672.00
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.967

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            24288
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.143
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7658
_reflns_number_gt                7359
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0845
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7658
_refine_ls_number_parameters     325
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0455P)²+0.9471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.29167(2) -0.001720(17) 0.292965(12) 0.01594(6) Uani 1 2 d . . .
P1 P 0.20257(4) 0.18630(3) 0.23918(2) 0.01473(8) Uani 1 2 d . . .
Si1 Si 0.36415(4) 0.27691(4) 0.07178(3) 0.01959(9) Uani 1 2 d . . .
Si2 Si 0.07636(4) 0.17867(4) 0.06396(2) 0.01812(9) Uani 1 2 d . . .
Si3 Si 0.20217(5) 0.40374(4) 0.32197(3) 0.02131(9) Uani 1 2 d . . .
Si4 Si -0.05414(4) 0.25412(4) 0.36025(2) 0.01921(9) Uani 1 2 d . . .
O1 O 0.40689(11) -0.03521(10) 0.19880(6) 0.0198(2) Uani 1 2 d . . .
O2 O 0.30749(16) -0.01942(13) 0.47266(8) 0.0391(3) Uani 1 2 d . . .
O3 O 0.07799(13) -0.16114(12) 0.31119(9) 0.0364(3) Uani 1 2 d . . .
N1 N 0.47381(12) -0.10214(11) 0.27445(7) 0.0162(2) Uani 1 2 d . . .
C1 C 0.29260(17) -0.00579(14) 0.40099(10) 0.0246(3) Uani 1 2 d . . .
C2 C 0.16602(17) -0.10172(14) 0.30349(10) 0.0243(3) Uani 1 2 d . . .
C3 C 0.18013(14) 0.26033(12) 0.12445(8) 0.0156(2) Uani 1 2 d . . .
C4 C 0.09146(16) 0.39269(13) 0.11973(9) 0.0188(3) Uani 1 2 d . . .
C5 C -0.00158(15) 0.39199(13) 0.19848(9) 0.0188(3) Uani 1 2 d . . .
C6 C 0.08590(15) 0.31063(12) 0.27849(9) 0.0164(2) Uani 1 2 d . . .
C7 C 0.50149(17) 0.28705(17) 0.14797(11) 0.0292(3) Uani 1 2 d . . .
C8 C 0.33835(18) 0.42468(15) -0.01431(10) 0.0288(3) Uani 1 2 d . . .
C9 C 0.44820(19) 0.14934(16) 0.02336(10) 0.0289(3) Uani 1 2 d . . .
C10 C 0.07256(19) 0.25885(15) -0.05165(10) 0.0269(3) Uani 1 2 d . . .
C11 C -0.11714(17) 0.19451(18) 0.09453(12) 0.0315(4) Uani 1 2 d . . .
C12 C 0.14916(19) 0.01096(14) 0.07665(10) 0.0267(3) Uani 1 2 d . . .
C13 C 0.0996(2) 0.49375(18) 0.39356(13) 0.0376(4) Uani 1 2 d . . .
C14 C 0.2624(3) 0.52835(18) 0.23730(13) 0.0410(4) Uani 1 2 d . . .
C15 C 0.36279(19) 0.30283(17) 0.38228(12) 0.0326(4) Uani 1 2 d . . .
C16 C -0.20532(18) 0.38722(16) 0.36026(12) 0.0318(4) Uani 1 2 d . . .
C17 C -0.14235(18) 0.13730(16) 0.33055(11) 0.0291(3) Uani 1 2 d . . .
C18 C 0.01604(19) 0.18980(17) 0.47072(10) 0.0312(4) Uani 1 2 d . . .
C19 C 0.48657(16) -0.23851(13) 0.28429(9) 0.0201(3) Uani 1 2 d . . .
C20 C 0.60589(17) -0.28277(15) 0.22754(10) 0.0255(3) Uani 1 2 d . . .
C21 C 0.73649(17) -0.25202(15) 0.26566(10) 0.0256(3) Uani 1 2 d . . .
C22 C 0.72857(17) -0.11198(15) 0.23060(10) 0.0265(3) Uani 1 2 d . . .
C23 C 0.61294(15) -0.06291(13) 0.28748(9) 0.0201(3) Uani 1 2 d . . .
C24 C 0.55011(18) -0.30574(14) 0.37134(10) 0.0250(3) Uani 1 2 d . . .
C25 C 0.67368(17) -0.13552(15) 0.37431(10) 0.0247(3) Uani 1 2 d . . .
C26 C 0.69900(17) -0.26774(15) 0.36295(10) 0.0250(3) Uani 1 2 d . . .
H4A H 0.15801 0.45144 0.11551 0.0226 Uiso 1 2 calc R . .
H4B H 0.02903 0.42026 0.06873 0.0226 Uiso 1 2 calc R . .
H5A H -0.08914 0.35875 0.19261 0.0226 Uiso 1 2 calc R . .
H5B H -0.03201 0.47742 0.20453 0.0226 Uiso 1 2 calc R . .
H7A H 0.58935 0.30485 0.11757 0.0350 Uiso 1 2 calc R . .
H7B H 0.52385 0.20838 0.19065 0.0350 Uiso 1 2 calc R . .
H7C H 0.46314 0.35325 0.17556 0.0350 Uiso 1 2 calc R . .
H8A H 0.27502 0.41841 -0.05842 0.0345 Uiso 1 2 calc R . .
H8B H 0.43193 0.43857 -0.03858 0.0345 Uiso 1 2 calc R . .
H8C H 0.29469 0.49386 0.00934 0.0345 Uiso 1 2 calc R . .
H9A H 0.4742 0.0729 0.06772 0.0347 Uiso 1 2 calc R . .
H9B H 0.53495 0.17021 -0.00706 0.0347 Uiso 1 2 calc R . .
H9C H 0.37966 0.1378 -0.01607 0.0347 Uiso 1 2 calc R . .
H10A H 0.01158 0.22288 -0.082 0.0322 Uiso 1 2 calc R . .
H10B H 0.17058 0.24841 -0.07386 0.0322 Uiso 1 2 calc R . .
H10C H 0.03353 0.347 -0.05927 0.0322 Uiso 1 2 calc R . .
H11A H -0.16843 0.15647 0.06024 0.0378 Uiso 1 2 calc R . .
H11B H -0.16007 0.28221 0.08509 0.0378 Uiso 1 2 calc R . .
H11C H -0.12455 0.15318 0.15431 0.0378 Uiso 1 2 calc R . .
H12A H 0.09553 -0.02108 0.0397 0.0320 Uiso 1 2 calc R . .
H12B H 0.13898 -0.03377 0.13544 0.0320 Uiso 1 2 calc R . .
H12C H 0.2512 -0.00039 0.06148 0.0320 Uiso 1 2 calc R . .
H13A H 0.15994 0.54613 0.40897 0.0451 Uiso 1 2 calc R . .
H13B H 0.07274 0.43658 0.44466 0.0451 Uiso 1 2 calc R . .
H13C H 0.01232 0.54561 0.36447 0.0451 Uiso 1 2 calc R . .
H14A H 0.32735 0.49088 0.19896 0.0492 Uiso 1 2 calc R . .
H14B H 0.31316 0.57772 0.26306 0.0492 Uiso 1 2 calc R . .
H14C H 0.17832 0.58157 0.20561 0.0492 Uiso 1 2 calc R . .
H15A H 0.33104 0.24686 0.43241 0.0391 Uiso 1 2 calc R . .
H15B H 0.42242 0.3542 0.39959 0.0391 Uiso 1 2 calc R . .
H15C H 0.4192 0.25446 0.34648 0.0391 Uiso 1 2 calc R . .
H16A H -0.27797 0.35957 0.40116 0.0382 Uiso 1 2 calc R . .
H16B H -0.24925 0.41832 0.30385 0.0382 Uiso 1 2 calc R . .
H16C H -0.16765 0.45324 0.37577 0.0382 Uiso 1 2 calc R . .
H17A H -0.20559 0.10526 0.37618 0.0349 Uiso 1 2 calc R . .
H17B H -0.06849 0.06929 0.32108 0.0349 Uiso 1 2 calc R . .
H17C H -0.19935 0.17595 0.27877 0.0349 Uiso 1 2 calc R . .
H18A H 0.08614 0.11348 0.47387 0.0374 Uiso 1 2 calc R . .
H18B H -0.06397 0.17207 0.50879 0.0374 Uiso 1 2 calc R . .
H18C H 0.06277 0.25013 0.48745 0.0374 Uiso 1 2 calc R . .
H19 H 0.39281 -0.26144 0.27433 0.0242 Uiso 1 2 calc R . .
H20A H 0.58923 -0.23677 0.16776 0.0305 Uiso 1 2 calc R . .
H20B H 0.61653 -0.37238 0.23217 0.0305 Uiso 1 2 calc R . .
H21 H 0.83059 -0.30292 0.25533 0.0307 Uiso 1 2 calc R . .
H22A H 0.82155 -0.0872 0.23723 0.0318 Uiso 1 2 calc R . .
H22B H 0.69847 -0.08444 0.17051 0.0318 Uiso 1 2 calc R . .
H23 H 0.60137 0.02835 0.27972 0.0241 Uiso 1 2 calc R . .
H24A H 0.55831 -0.39627 0.38185 0.0300 Uiso 1 2 calc R . .
H24B H 0.49288 -0.27655 0.41663 0.0300 Uiso 1 2 calc R . .
H25A H 0.60359 -0.12481 0.4195 0.0297 Uiso 1 2 calc R . .
H25B H 0.76463 -0.11186 0.38661 0.0297 Uiso 1 2 calc R . .
H26 H 0.77397 -0.3267 0.40194 0.0300 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 P1 2.1205(4) yes . .
Fe1 O1 1.9300(11) yes . .
Fe1 N1 1.9389(11) yes . .
Fe1 C1 1.7587(17) yes . .
Fe1 C2 1.7699(18) yes . .
P1 C3 1.8580(13) yes . .
P1 C6 1.8585(15) yes . .
Si1 C3 1.9327(14) yes . .
Si1 C7 1.8729(19) yes . .
Si1 C8 1.8856(15) yes . .
Si1 C9 1.8627(19) yes . .
Si2 C3 1.9209(16) yes . .
Si2 C10 1.8822(15) yes . .
Si2 C11 1.8661(17) yes . .
Si2 C12 1.8656(16) yes . .
Si3 C6 1.9282(17) yes . .
Si3 C13 1.874(2) yes . .
Si3 C14 1.875(2) yes . .
Si3 C15 1.8672(17) yes . .
Si4 C6 1.9271(15) yes . .
Si4 C16 1.8775(17) yes . .
Si4 C17 1.864(2) yes . .
Si4 C18 1.8684(16) yes . .
O1 N1 1.3851(14) yes . .
O2 C1 1.155(2) yes . .
O3 C2 1.152(2) yes . .
N1 C19 1.502(2) yes . .
N1 C23 1.505(2) yes . .
C3 C4 1.5656(19) yes . .
C4 C5 1.533(2) yes . .
C5 C6 1.5625(18) yes . .
C19 C20 1.528(2) yes . .
C19 C24 1.524(2) yes . .
C20 C21 1.539(3) yes . .
C21 C22 1.541(2) yes . .
C21 C26 1.592(2) yes . .
C22 C23 1.527(2) yes . .
C23 C25 1.525(2) yes . .
C24 C26 1.540(2) yes . .
C25 C26 1.537(3) yes . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5A 0.990 no . .
C5 H5B 0.990 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19 1.000 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21 1.000 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23 1.000 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Fe1 O1 98.58(3) yes . . .
P1 Fe1 N1 131.31(4) yes . . .
P1 Fe1 C1 101.54(5) yes . . .
P1 Fe1 C2 113.69(5) yes . . .
O1 Fe1 N1 41.95(4) yes . . .
O1 Fe1 C1 145.35(6) yes . . .
O1 Fe1 C2 103.06(7) yes . . .
N1 Fe1 C1 104.91(6) yes . . .
N1 Fe1 C2 104.29(6) yes . . .
C1 Fe1 C2 94.29(8) yes . . .
Fe1 P1 C3 125.47(5) yes . . .
Fe1 P1 C6 134.73(4) yes . . .
C3 P1 C6 97.90(6) yes . . .
C3 Si1 C7 112.10(7) yes . . .
C3 Si1 C8 108.15(6) yes . . .
C3 Si1 C9 115.42(8) yes . . .
C7 Si1 C8 107.62(8) yes . . .
C7 Si1 C9 105.71(8) yes . . .
C8 Si1 C9 107.51(7) yes . . .
C3 Si2 C10 109.17(7) yes . . .
C3 Si2 C11 111.35(8) yes . . .
C3 Si2 C12 115.13(7) yes . . .
C10 Si2 C11 104.42(8) yes . . .
C10 Si2 C12 108.62(8) yes . . .
C11 Si2 C12 107.58(9) yes . . .
C6 Si3 C13 112.68(8) yes . . .
C6 Si3 C14 112.65(9) yes . . .
C6 Si3 C15 112.17(8) yes . . .
C13 Si3 C14 102.11(9) yes . . .
C13 Si3 C15 107.35(9) yes . . .
C14 Si3 C15 109.29(9) yes . . .
C6 Si4 C16 108.57(7) yes . . .
C6 Si4 C17 112.13(7) yes . . .
C6 Si4 C18 115.00(7) yes . . .
C16 Si4 C17 104.29(8) yes . . .
C16 Si4 C18 107.90(8) yes . . .
C17 Si4 C18 108.34(8) yes . . .
Fe1 O1 N1 69.37(6) yes . . .
Fe1 N1 O1 68.68(6) yes . . .
Fe1 N1 C19 120.69(9) yes . . .
Fe1 N1 C23 119.89(10) yes . . .
O1 N1 C19 111.16(12) yes . . .
O1 N1 C23 112.14(10) yes . . .
C19 N1 C23 114.32(10) yes . . .
Fe1 C1 O2 171.85(14) yes . . .
Fe1 C2 O3 175.90(14) yes . . .
P1 C3 Si1 111.08(7) yes . . .
P1 C3 Si2 114.41(7) yes . . .
P1 C3 C4 104.54(9) yes . . .
Si1 C3 Si2 109.59(7) yes . . .
Si1 C3 C4 108.35(9) yes . . .
Si2 C3 C4 108.58(9) yes . . .
C3 C4 C5 110.21(10) yes . . .
C4 C5 C6 109.91(11) yes . . .
P1 C6 Si3 110.30(7) yes . . .
P1 C6 Si4 114.38(7) yes . . .
P1 C6 C5 103.64(10) yes . . .
Si3 C6 Si4 110.79(8) yes . . .
Si3 C6 C5 111.29(10) yes . . .
Si4 C6 C5 106.17(9) yes . . .
N1 C19 C20 109.70(12) yes . . .
N1 C19 C24 108.32(13) yes . . .
C20 C19 C24 100.99(11) yes . . .
C19 C20 C21 100.17(14) yes . . .
C20 C21 C22 105.77(12) yes . . .
C20 C21 C26 104.37(13) yes . . .
C22 C21 C26 104.36(14) yes . . .
C21 C22 C23 100.19(12) yes . . .
N1 C23 C22 109.60(13) yes . . .
N1 C23 C25 108.37(11) yes . . .
C22 C23 C25 100.73(11) yes . . .
C19 C24 C26 100.28(12) yes . . .
C23 C25 C26 100.47(14) yes . . .
C21 C26 C24 104.30(14) yes . . .
C21 C26 C25 104.17(12) yes . . .
C24 C26 C25 105.88(13) yes . . .
C3 C4 H4A 109.614 no . . .
C3 C4 H4B 109.617 no . . .
C5 C4 H4A 109.607 no . . .
C5 C4 H4B 109.612 no . . .
H4A C4 H4B 108.144 no . . .
C4 C5 H5A 109.687 no . . .
C4 C5 H5B 109.688 no . . .
C6 C5 H5A 109.678 no . . .
C6 C5 H5B 109.676 no . . .
H5A C5 H5B 108.177 no . . .
Si1 C7 H7A 109.475 no . . .
Si1 C7 H7B 109.478 no . . .
Si1 C7 H7C 109.472 no . . .
H7A C7 H7B 109.472 no . . .
H7A C7 H7C 109.462 no . . .
H7B C7 H7C 109.469 no . . .
Si1 C8 H8A 109.472 no . . .
Si1 C8 H8B 109.470 no . . .
Si1 C8 H8C 109.467 no . . .
H8A C8 H8B 109.476 no . . .
H8A C8 H8C 109.471 no . . .
H8B C8 H8C 109.472 no . . .
Si1 C9 H9A 109.474 no . . .
Si1 C9 H9B 109.474 no . . .
Si1 C9 H9C 109.468 no . . .
H9A C9 H9B 109.471 no . . .
H9A C9 H9C 109.476 no . . .
H9B C9 H9C 109.463 no . . .
Si2 C10 H10A 109.466 no . . .
Si2 C10 H10B 109.468 no . . .
Si2 C10 H10C 109.470 no . . .
H10A C10 H10B 109.479 no . . .
H10A C10 H10C 109.470 no . . .
H10B C10 H10C 109.475 no . . .
Si2 C11 H11A 109.473 no . . .
Si2 C11 H11B 109.471 no . . .
Si2 C11 H11C 109.476 no . . .
H11A C11 H11B 109.467 no . . .
H11A C11 H11C 109.473 no . . .
H11B C11 H11C 109.467 no . . .
Si2 C12 H12A 109.472 no . . .
Si2 C12 H12B 109.473 no . . .
Si2 C12 H12C 109.479 no . . .
H12A C12 H12B 109.464 no . . .
H12A C12 H12C 109.470 no . . .
H12B C12 H12C 109.469 no . . .
Si3 C13 H13A 109.466 no . . .
Si3 C13 H13B 109.473 no . . .
Si3 C13 H13C 109.469 no . . .
H13A C13 H13B 109.477 no . . .
H13A C13 H13C 109.469 no . . .
H13B C13 H13C 109.474 no . . .
Si3 C14 H14A 109.470 no . . .
Si3 C14 H14B 109.475 no . . .
Si3 C14 H14C 109.471 no . . .
H14A C14 H14B 109.470 no . . .
H14A C14 H14C 109.466 no . . .
H14B C14 H14C 109.476 no . . .
Si3 C15 H15A 109.472 no . . .
Si3 C15 H15B 109.471 no . . .
Si3 C15 H15C 109.465 no . . .
H15A C15 H15B 109.478 no . . .
H15A C15 H15C 109.470 no . . .
H15B C15 H15C 109.471 no . . .
Si4 C16 H16A 109.468 no . . .
Si4 C16 H16B 109.473 no . . .
Si4 C16 H16C 109.471 no . . .
H16A C16 H16B 109.466 no . . .
H16A C16 H16C 109.479 no . . .
H16B C16 H16C 109.471 no . . .
Si4 C17 H17A 109.470 no . . .
Si4 C17 H17B 109.476 no . . .
Si4 C17 H17C 109.473 no . . .
H17A C17 H17B 109.473 no . . .
H17A C17 H17C 109.470 no . . .
H17B C17 H17C 109.465 no . . .
Si4 C18 H18A 109.475 no . . .
Si4 C18 H18B 109.477 no . . .
Si4 C18 H18C 109.467 no . . .
H18A C18 H18B 109.477 no . . .
H18A C18 H18C 109.469 no . . .
H18B C18 H18C 109.462 no . . .
N1 C19 H19 112.400 no . . .
C20 C19 H19 112.397 no . . .
C24 C19 H19 112.398 no . . .
C19 C20 H20A 111.746 no . . .
C19 C20 H20B 111.739 no . . .
C21 C20 H20A 111.741 no . . .
C21 C20 H20B 111.737 no . . .
H20A C20 H20B 109.482 no . . .
C20 C21 H21 113.787 no . . .
C22 C21 H21 113.780 no . . .
C26 C21 H21 113.781 no . . .
C21 C22 H22A 111.739 no . . .
C21 C22 H22B 111.733 no . . .
C23 C22 H22A 111.738 no . . .
C23 C22 H22B 111.732 no . . .
H22A C22 H22B 109.481 no . . .
N1 C23 H23 112.489 no . . .
C22 C23 H23 112.491 no . . .
C25 C23 H23 112.486 no . . .
C19 C24 H24A 111.717 no . . .
C19 C24 H24B 111.710 no . . .
C26 C24 H24A 111.719 no . . .
C26 C24 H24B 111.722 no . . .
H24A C24 H24B 109.474 no . . .
C23 C25 H25A 111.679 no . . .
C23 C25 H25B 111.677 no . . .
C26 C25 H25A 111.680 no . . .
C26 C25 H25B 111.684 no . . .
H25A C25 H25B 109.445 no . . .
C21 C26 H26 113.831 no . . .
C24 C26 H26 113.830 no . . .
C25 C26 H26 113.825 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
P1 Fe1 O1 N1 146.18(4) no . . . .
O1 Fe1 P1 C3 24.26(4) no . . . .
O1 Fe1 P1 C6 -175.10(4) no . . . .
P1 Fe1 N1 O1 -47.12(8) no . . . .
P1 Fe1 N1 C19 -149.77(5) no . . . .
P1 Fe1 N1 C23 56.90(9) no . . . .
N1 Fe1 P1 C3 53.95(6) no . . . .
N1 Fe1 P1 C6 -145.41(6) no . . . .
C1 Fe1 P1 C3 175.89(6) no . . . .
C1 Fe1 P1 C6 -23.47(6) no . . . .
C2 Fe1 P1 C3 -84.15(7) no . . . .
C2 Fe1 P1 C6 76.49(7) no . . . .
O1 Fe1 N1 O1 -0.00(5) no . . . .
O1 Fe1 N1 C19 -102.65(11) no . . . .
O1 Fe1 N1 C23 104.02(10) no . . . .
N1 Fe1 O1 N1 -0.00(6) no . . . .
C1 Fe1 O1 N1 21.13(13) no . . . .
C2 Fe1 O1 N1 -96.95(6) no . . . .
C1 Fe1 N1 O1 -167.75(7) no . . . .
C1 Fe1 N1 C19 89.60(9) no . . . .
C1 Fe1 N1 C23 -63.74(9) no . . . .
C2 Fe1 N1 O1 93.75(7) no . . . .
C2 Fe1 N1 C19 -8.90(10) no . . . .
C2 Fe1 N1 C23 -162.23(8) no . . . .
Fe1 P1 C3 Si1 -70.83(9) no . . . .
Fe1 P1 C3 Si2 53.89(8) no . . . .
Fe1 P1 C3 C4 172.52(4) no . . . .
Fe1 P1 C6 Si3 91.75(8) no . . . .
Fe1 P1 C6 Si4 -33.92(12) no . . . .
Fe1 P1 C6 C5 -149.04(4) no . . . .
C3 P1 C6 Si3 -104.07(7) no . . . .
C3 P1 C6 Si4 130.26(8) no . . . .
C3 P1 C6 C5 15.14(9) no . . . .
C6 P1 C3 Si1 122.93(8) no . . . .
C6 P1 C3 Si2 -112.36(8) no . . . .
C6 P1 C3 C4 6.27(9) no . . . .
C7 Si1 C3 P1 -26.85(10) no . . . .
C7 Si1 C3 Si2 -154.24(7) no . . . .
C7 Si1 C3 C4 87.44(9) no . . . .
C8 Si1 C3 P1 -145.32(8) no . . . .
C8 Si1 C3 Si2 87.29(8) no . . . .
C8 Si1 C3 C4 -31.03(10) no . . . .
C9 Si1 C3 P1 94.26(9) no . . . .
C9 Si1 C3 Si2 -33.13(8) no . . . .
C9 Si1 C3 C4 -151.45(8) no . . . .
C10 Si2 C3 P1 -176.65(7) no . . . .
C10 Si2 C3 Si1 -51.15(8) no . . . .
C10 Si2 C3 C4 67.03(9) no . . . .
C11 Si2 C3 P1 68.58(9) no . . . .
C11 Si2 C3 Si1 -165.92(7) no . . . .
C11 Si2 C3 C4 -47.74(9) no . . . .
C12 Si2 C3 P1 -54.20(9) no . . . .
C12 Si2 C3 Si1 71.29(8) no . . . .
C12 Si2 C3 C4 -170.53(7) no . . . .
C13 Si3 C6 P1 -161.09(7) no . . . .
C13 Si3 C6 Si4 -33.42(9) no . . . .
C13 Si3 C6 C5 84.46(10) no . . . .
C14 Si3 C6 P1 84.02(9) no . . . .
C14 Si3 C6 Si4 -148.30(8) no . . . .
C14 Si3 C6 C5 -30.43(11) no . . . .
C15 Si3 C6 P1 -39.81(10) no . . . .
C15 Si3 C6 Si4 87.87(9) no . . . .
C15 Si3 C6 C5 -154.25(9) no . . . .
C16 Si4 C6 P1 -157.32(9) no . . . .
C16 Si4 C6 Si3 77.26(9) no . . . .
C16 Si4 C6 C5 -43.69(11) no . . . .
C17 Si4 C6 P1 -42.63(10) no . . . .
C17 Si4 C6 Si3 -168.05(6) no . . . .
C17 Si4 C6 C5 71.00(9) no . . . .
C18 Si4 C6 P1 81.72(11) no . . . .
C18 Si4 C6 Si3 -43.69(10) no . . . .
C18 Si4 C6 C5 -164.65(9) no . . . .
Fe1 O1 N1 Fe1 0.000(11) no . . . .
Fe1 O1 N1 C19 115.88(8) no . . . .
Fe1 O1 N1 C23 -114.76(9) no . . . .
Fe1 N1 C19 C20 152.05(7) no . . . .
Fe1 N1 C19 C24 -98.57(10) no . . . .
Fe1 N1 C23 C22 -151.82(7) no . . . .
Fe1 N1 C23 C25 99.12(9) no . . . .
O1 N1 C19 C20 74.97(12) no . . . .
O1 N1 C19 C24 -175.65(9) no . . . .
O1 N1 C23 C22 -74.46(12) no . . . .
O1 N1 C23 C25 176.48(9) no . . . .
C19 N1 C23 C22 53.24(13) no . . . .
C19 N1 C23 C25 -55.82(14) no . . . .
C23 N1 C19 C20 -53.23(14) no . . . .
C23 N1 C19 C24 56.15(13) no . . . .
P1 C3 C4 C5 -27.19(13) no . . . .
Si1 C3 C4 C5 -145.71(9) no . . . .
Si2 C3 C4 C5 95.33(10) no . . . .
C3 C4 C5 C6 41.11(16) no . . . .
C4 C5 C6 P1 -33.54(14) no . . . .
C4 C5 C6 Si3 84.99(13) no . . . .
C4 C5 C6 Si4 -154.38(11) no . . . .
N1 C19 C20 C21 62.04(12) no . . . .
N1 C19 C24 C26 -63.15(13) no . . . .
C20 C19 C24 C26 52.07(14) no . . . .
C24 C19 C20 C21 -52.14(13) no . . . .
C19 C20 C21 C22 -78.51(12) no . . . .
C19 C20 C21 C26 31.27(12) no . . . .
C20 C21 C22 C23 78.60(14) no . . . .
C20 C21 C26 C24 -0.14(14) no . . . .
C20 C21 C26 C25 -110.96(12) no . . . .
C22 C21 C26 C24 110.67(12) no . . . .
C22 C21 C26 C25 -0.15(14) no . . . .
C26 C21 C22 C23 -31.18(14) no . . . .
C21 C22 C23 N1 -62.01(13) no . . . .
C21 C22 C23 C25 52.07(14) no . . . .
N1 C23 C25 C26 62.65(13) no . . . .
C22 C23 C25 C26 -52.35(13) no . . . .
C19 C24 C26 C21 -31.15(13) no . . . .
C19 C24 C26 C25 78.43(13) no . . . .
C23 C25 C26 C21 31.50(13) no . . . .
C23 C25 C26 C24 -78.17(12) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
P1 C7 3.4021(18) no . .
P1 C15 3.484(2) no . .
Si1 O1 3.5947(11) no . .
Si1 C10 3.5457(19) no . .
Si2 C9 3.5223(18) no . .
Si3 C4 3.5506(17) no . .
Si4 C13 3.487(2) no . .
O1 C3 3.5807(16) no . .
O1 C9 3.1638(18) no . .
O1 C12 3.094(2) no . .
O1 C20 3.0184(18) no . .
O1 C22 3.0288(19) no . .
O2 C2 3.522(2) no . .
O2 C18 3.281(2) no . .
O3 C1 3.507(2) no . .
N1 C21 2.7574(19) no . .
N1 C26 2.7448(18) no . .
C1 C18 3.459(2) no . .
C1 C23 3.535(2) no . .
C2 C19 3.179(2) no . .
C4 C8 3.152(2) no . .
C4 C10 3.540(3) no . .
C4 C11 3.370(3) no . .
C4 C14 3.374(3) no . .
C5 C11 3.485(3) no . .
C5 C14 3.335(3) no . .
C5 C16 3.212(2) no . .
C5 C17 3.597(2) no . .
C8 C10 3.569(3) no . .
C9 C12 3.469(3) no . .
C13 C16 3.442(3) no . .
C13 C18 3.599(3) no . .
C19 C22 2.921(2) no . .
C19 C25 2.920(3) no . .
C20 C23 2.923(3) no . .
C20 C25 3.399(3) no . .
C22 C24 3.402(2) no . .
C23 C24 2.921(2) no . .
O2 C17 3.586(2) no . 2_556
O2 C25 3.436(2) no . 2_656
O3 C18 3.598(2) no . 2_556
O3 C22 3.497(2) no . 1_455
C17 O2 3.586(2) no . 2_556
C18 O3 3.598(2) no . 2_556
C22 O3 3.497(2) no . 1_655
C25 O2 3.436(2) no . 2_656
Fe1 H12B 3.1350 no . .
Fe1 H17B 3.3902 no . .
Fe1 H19 3.0205 no . .
Fe1 H23 3.0049 no . .
Fe1 H24B 3.5174 no . .
Fe1 H25A 3.5210 no . .
P1 H4A 3.1466 no . .
P1 H4B 3.5408 no . .
P1 H5A 3.0675 no . .
P1 H5B 3.5512 no . .
P1 H7B 3.1506 no . .
P1 H7C 3.3676 no . .
P1 H11C 3.5589 no . .
P1 H12B 3.5099 no . .
P1 H15C 3.0729 no . .
P1 H17B 3.2044 no . .
Si1 H4A 2.7233 no . .
Si1 H4B 3.2756 no . .
Si1 H10B 3.1761 no . .
Si1 H12C 3.5625 no . .
Si1 H14A 3.5472 no . .
Si2 H4B 2.7235 no . .
Si2 H5A 3.4375 no . .
Si2 H9C 3.1113 no . .
Si3 H4A 3.3170 no . .
Si3 H5B 2.8486 no . .
Si3 H7C 3.4476 no . .
Si3 H16C 3.5491 no . .
Si3 H18C 3.2178 no . .
Si4 H5A 2.7095 no . .
Si4 H5B 3.1478 no . .
Si4 H13B 3.1903 no . .
Si4 H13C 3.5102 no . .
O1 H7B 3.1451 no . .
O1 H9A 2.3219 no . .
O1 H9C 3.5664 no . .
O1 H12B 2.7688 no . .
O1 H12C 2.6388 no . .
O1 H19 2.5877 no . .
O1 H20A 2.7444 no . .
O1 H22B 2.7534 no . .
O1 H23 2.6132 no . .
O2 H15A 2.9858 no . .
O2 H15C 3.5975 no . .
O2 H18A 2.3431 no . .
O2 H18C 3.5346 no . .
O2 H24B 3.4337 no . .
O2 H25A 3.0190 no . .
O3 H12B 2.9682 no . .
O3 H17B 2.7676 no . .
O3 H19 3.0759 no . .
N1 H7B 3.5703 no . .
N1 H9A 3.4701 no . .
N1 H20A 2.6782 no . .
N1 H20B 3.3484 no . .
N1 H22A 3.3491 no . .
N1 H22B 2.6772 no . .
N1 H24A 3.3289 no . .
N1 H24B 2.6396 no . .
N1 H25A 2.6473 no . .
N1 H25B 3.3332 no . .
C1 H15A 3.1350 no . .
C1 H15C 3.3067 no . .
C1 H17B 3.5738 no . .
C1 H18A 2.5931 no . .
C1 H23 3.4958 no . .
C1 H24B 3.2556 no . .
C1 H25A 2.9889 no . .
C2 H12B 2.6734 no . .
C2 H17B 2.7204 no . .
C2 H19 2.6508 no . .
C3 H5A 2.8856 no . .
C3 H5B 3.3801 no . .
C3 H7B 3.3621 no . .
C3 H7C 3.2649 no . .
C3 H8A 3.2722 no . .
C3 H8C 3.1944 no . .
C3 H9A 3.4235 no . .
C3 H9C 3.3324 no . .
C3 H10B 3.2906 no . .
C3 H10C 3.2022 no . .
C3 H11B 3.2551 no . .
C3 H11C 3.3078 no . .
C3 H12B 3.4032 no . .
C3 H12C 3.3273 no . .
C4 H7C 3.5814 no . .
C4 H8A 3.3156 no . .
C4 H8C 2.7948 no . .
C4 H10C 3.1882 no . .
C4 H11B 3.0244 no . .
C4 H14A 3.1298 no . .
C4 H14C 3.0913 no . .
C5 H11B 3.0565 no . .
C5 H11C 3.3934 no . .
C5 H14A 3.5019 no . .
C5 H14C 3.0151 no . .
C5 H16B 2.8713 no . .
C5 H16C 3.4134 no . .
C5 H17C 3.3458 no . .
C6 H4A 2.8777 no . .
C6 H4B 3.3732 no . .
C6 H13B 3.3699 no . .
C6 H13C 3.2791 no . .
C6 H14A 3.3636 no . .
C6 H14C 3.2846 no . .
C6 H15A 3.3375 no . .
C6 H15C 3.2749 no . .
C6 H16B 3.2267 no . .
C6 H16C 3.2364 no . .
C6 H17B 3.2615 no . .
C6 H17C 3.3432 no . .
C6 H18A 3.4149 no . .
C6 H18C 3.3243 no . .
C7 H4A 3.4166 no . .
C7 H8B 3.1329 no . .
C7 H8C 3.2299 no . .
C7 H9A 3.1015 no . .
C7 H9B 3.1310 no . .
C7 H14A 2.8690 no . .
C7 H15C 3.2599 no . .
C7 H23 3.1829 no . .
C8 H4A 2.7167 no . .
C8 H4B 3.1822 no . .
C8 H7A 3.1371 no . .
C8 H7C 3.2198 no . .
C8 H9B 3.1117 no . .
C8 H9C 3.2237 no . .
C8 H10B 3.1301 no . .
C8 H10C 3.3282 no . .
C9 H7A 3.1176 no . .
C9 H7B 3.1192 no . .
C9 H8A 3.1737 no . .
C9 H8B 3.1684 no . .
C9 H10B 2.9987 no . .
C9 H12C 2.7087 no . .
C10 H4B 2.9861 no . .
C10 H8A 2.8582 no . .
C10 H9C 2.9809 no . .
C10 H11A 3.0852 no . .
C10 H11B 3.1040 no . .
C10 H12A 3.1319 no . .
C10 H12C 3.2564 no . .
C11 H4B 3.0729 no . .
C11 H5A 2.8074 no . .
C11 H10A 3.0594 no . .
C11 H10C 3.1382 no . .
C11 H12A 3.1614 no . .
C11 H12B 3.1536 no . .
C11 H17C 3.0530 no . .
C12 H9A 3.2699 no . .
C12 H9C 2.9954 no . .
C12 H10A 3.1910 no . .
C12 H10B 3.2001 no . .
C12 H11A 3.1300 no . .
C12 H11C 3.1861 no . .
C13 H5B 3.4404 no . .
C13 H14B 2.9891 no . .
C13 H14C 3.0968 no . .
C13 H15A 3.1602 no . .
C13 H15B 3.1577 no . .
C13 H16C 2.6909 no . .
C13 H18C 2.8906 no . .
C14 H4A 2.6600 no . .
C14 H5B 3.0415 no . .
C14 H7C 2.8367 no . .
C14 H13A 2.9826 no . .
C14 H13C 3.1034 no . .
C14 H15B 3.1313 no . .
C14 H15C 3.2821 no . .
C15 H7C 3.4176 no . .
C15 H13A 3.1770 no . .
C15 H13B 3.1441 no . .
C15 H14A 3.2064 no . .
C15 H14B 3.2045 no . .
C15 H18C 3.3355 no . .
C16 H5A 2.9902 no . .
C16 H5B 3.0407 no . .
C16 H13B 3.2185 no . .
C16 H13C 2.9936 no . .
C16 H17A 3.1558 no . .
C16 H17C 3.0224 no . .
C16 H18B 3.1172 no . .
C16 H18C 3.2359 no . .
C17 H5A 3.0396 no . .
C17 H11C 2.8473 no . .
C17 H16A 3.0872 no . .
C17 H16B 3.0927 no . .
C17 H18A 3.1767 no . .
C17 H18B 3.1759 no . .
C18 H13B 2.8831 no . .
C18 H15A 3.1729 no . .
C18 H16A 3.1413 no . .
C18 H16C 3.2134 no . .
C18 H17A 3.0773 no . .
C18 H17B 3.2841 no . .
C19 H21 3.2408 no . .
C19 H22B 3.1559 no . .
C19 H23 3.3969 no . .
C19 H25A 3.1582 no . .
C19 H26 3.2399 no . .
C20 H22A 3.3247 no . .
C20 H22B 2.5217 no . .
C20 H24A 2.5980 no . .
C20 H24B 3.2517 no . .
C20 H26 3.2029 no . .
C21 H19 3.2677 no . .
C21 H23 3.2699 no . .
C21 H24A 2.8954 no . .
C21 H24B 3.3112 no . .
C21 H25A 3.3082 no . .
C21 H25B 2.8873 no . .
C22 H20A 2.5215 no . .
C22 H20B 3.3253 no . .
C22 H25A 3.2488 no . .
C22 H25B 2.5912 no . .
C22 H26 3.2059 no . .
C23 H7B 3.0695 no . .
C23 H19 3.3968 no . .
C23 H20A 3.1579 no . .
C23 H21 3.2418 no . .
C23 H24B 3.1541 no . .
C23 H26 3.2423 no . .
C24 H20A 3.2514 no . .
C24 H20B 2.5985 no . .
C24 H21 3.2041 no . .
C24 H25A 2.5227 no . .
C24 H25B 3.3244 no . .
C25 H21 3.1974 no . .
C25 H22A 2.5943 no . .
C25 H22B 3.2484 no . .
C25 H24A 3.3235 no . .
C25 H24B 2.5228 no . .
C26 H19 3.2676 no . .
C26 H20A 3.3118 no . .
C26 H20B 2.8946 no . .
C26 H22A 2.8972 no . .
C26 H22B 3.3130 no . .
C26 H23 3.2691 no . .
H4A H5A 2.8642 no . .
H4A H5B 2.2938 no . .
H4A H7C 2.9975 no . .
H4A H8A 3.1031 no . .
H4A H8B 3.5569 no . .
H4A H8C 2.1378 no . .
H4A H14A 2.3190 no . .
H4A H14B 3.5879 no . .
H4A H14C 2.3752 no . .
H4B H5A 2.2944 no . .
H4B H5B 2.4893 no . .
H4B H8A 3.0638 no . .
H4B H8C 2.8556 no . .
H4B H10B 3.4870 no . .
H4B H10C 2.4404 no . .
H4B H11B 2.5591 no . .
H4B H11C 3.5615 no . .
H5A H11B 2.3224 no . .
H5A H11C 2.6527 no . .
H5A H16B 2.4700 no . .
H5A H16C 3.4452 no . .
H5A H17B 3.4096 no . .
H5A H17C 2.5761 no . .
H5B H13C 2.9787 no . .
H5B H14A 3.4264 no . .
H5B H14C 2.5024 no . .
H5B H16B 2.6524 no . .
H5B H16C 3.0103 no . .
H7A H8B 2.9235 no . .
H7A H8C 3.4247 no . .
H7A H9A 3.3264 no . .
H7A H9B 2.9557 no . .
H7A H14A 3.4060 no . .
H7A H23 3.5576 no . .
H7B H9A 2.9265 no . .
H7B H9B 3.3698 no . .
H7B H14A 3.4310 no . .
H7B H15C 2.8390 no . .
H7B H22B 3.5207 no . .
H7B H23 2.2083 no . .
H7C H8B 3.4041 no . .
H7C H8C 3.1118 no . .
H7C H14A 1.9391 no . .
H7C H14B 3.3058 no . .
H7C H14C 3.4877 no . .
H7C H15C 2.7890 no . .
H8A H9B 3.3285 no . .
H8A H9C 3.0686 no . .
H8A H10B 2.4024 no . .
H8A H10C 2.5653 no . .
H8B H9B 2.9457 no . .
H8B H9C 3.4783 no . .
H8C H10C 3.5869 no . .
H8C H14A 3.1240 no . .
H9A H12C 2.4235 no . .
H9A H20A 3.4760 no . .
H9A H22B 2.8035 no . .
H9A H23 3.5999 no . .
H9B H10B 3.5348 no . .
H9B H12C 3.5871 no . .
H9C H10A 3.5639 no . .
H9C H10B 2.2345 no . .
H9C H12A 3.4836 no . .
H9C H12C 2.2718 no . .
H10A H11A 2.8628 no . .
H10A H11B 3.2813 no . .
H10A H12A 2.9700 no . .
H10A H12C 3.5131 no . .
H10B H12A 3.3505 no . .
H10B H12C 3.1101 no . .
H10C H11A 3.3651 no . .
H10C H11B 2.9648 no . .
H11A H12A 2.9681 no . .
H11A H12B 3.3485 no . .
H11B H17C 3.1327 no . .
H11C H12A 3.4382 no . .
H11C H12B 3.0187 no . .
H11C H17B 2.6944 no . .
H11C H17C 2.1938 no . .
H12B H19 3.5712 no . .
H13A H14B 2.7282 no . .
H13A H14C 3.2550 no . .
H13A H15A 3.4192 no . .
H13A H15B 3.0097 no . .
H13A H16C 3.5575 no . .
H13A H18C 3.5710 no . .
H13B H15A 2.9778 no . .
H13B H15B 3.3694 no . .
H13B H16C 2.5293 no . .
H13B H18A 3.5672 no . .
H13B H18B 3.4082 no . .
H13B H18C 2.0806 no . .
H13C H14B 3.2730 no . .
H13C H14C 2.9665 no . .
H13C H16B 3.3855 no . .
H13C H16C 2.1418 no . .
H13C H18C 3.4148 no . .
H14A H15B 3.3391 no . .
H14A H15C 3.1371 no . .
H14B H15B 2.9772 no . .
H14B H15C 3.5501 no . .
H15A H18A 2.9689 no . .
H15A H18C 2.6564 no . .
H15C H23 3.2250 no . .
H16A H17A 2.9754 no . .
H16A H17C 3.2186 no . .
H16A H18B 2.9166 no . .
H16A H18C 3.4457 no . .
H16B H17A 3.4115 no . .
H16B H17C 2.8418 no . .
H16C H18B 3.3801 no . .
H16C H18C 3.1166 no . .
H17A H18A 3.2682 no . .
H17A H18B 2.9197 no . .
H17B H18A 3.1370 no . .
H17B H18B 3.5593 no . .
H19 H20A 2.5061 no . .
H19 H20B 2.4230 no . .
H19 H24A 2.4183 no . .
H19 H24B 2.5021 no . .
H20A H21 2.6243 no . .
H20A H22A 3.4048 no . .
H20A H22B 2.1897 no . .
H20A H24A 3.5491 no . .
H20B H21 2.3826 no . .
H20B H22B 3.4059 no . .
H20B H24A 2.4510 no . .
H20B H24B 3.5501 no . .
H20B H26 3.3987 no . .
H21 H22A 2.3845 no . .
H21 H22B 2.6268 no . .
H21 H24A 3.4015 no . .
H21 H25B 3.3902 no . .
H21 H26 2.3995 no . .
H22A H23 2.4230 no . .
H22A H25A 3.5453 no . .
H22A H25B 2.4429 no . .
H22A H26 3.4034 no . .
H22B H23 2.5067 no . .
H22B H25B 3.5434 no . .
H23 H25A 2.5026 no . .
H23 H25B 2.4217 no . .
H24A H25A 3.4056 no . .
H24A H26 2.3838 no . .
H24B H25A 2.1929 no . .
H24B H25B 3.4078 no . .
H24B H26 2.6261 no . .
H25A H26 2.6207 no . .
H25B H26 2.3806 no . .
Si2 H12A 3.4037 no . 2_555
O2 H17A 2.6401 no . 2_556
O2 H18B 3.0987 no . 2_556
O2 H25A 2.9357 no . 2_656
O2 H25B 3.0412 no . 2_656
O3 H13A 3.2725 no . 1_545
O3 H13C 3.4015 no . 1_545
O3 H18B 2.9190 no . 2_556
O3 H18C 3.4887 no . 2_556
O3 H21 3.3528 no . 1_455
O3 H22A 2.6445 no . 1_455
O3 H25B 3.1728 no . 1_455
C1 H18B 3.2143 no . 2_556
C2 H18B 3.1392 no . 2_556
C2 H22A 3.4328 no . 1_455
C4 H4B 3.3768 no . 2_565
C4 H10C 2.9077 no . 2_565
C5 H8A 3.5296 no . 2_565
C5 H10C 3.2287 no . 2_565
C7 H8B 3.3473 no . 2_665
C7 H11B 3.3191 no . 1_655
C7 H11C 3.5713 no . 1_655
C7 H17C 3.4545 no . 1_655
C8 H7A 3.3008 no . 2_665
C8 H8B 3.1602 no . 2_665
C8 H11B 3.3773 no . 2_565
C9 H9A 3.2079 no . 2_655
C9 H9C 3.3962 no . 2_655
C9 H12C 3.4586 no . 2_655
C9 H20A 3.0492 no . 2_655
C10 H4A 3.5294 no . 2_565
C10 H4B 3.5409 no . 2_565
C10 H5B 3.3597 no . 2_565
C10 H12A 3.3502 no . 2_555
C10 H14C 3.4361 no . 2_565
C10 H21 3.3648 no . 2_655
C10 H22B 3.5264 no . 2_655
C11 H7A 2.8757 no . 1_455
C11 H12A 3.2832 no . 2_555
C11 H22A 3.5932 no . 1_455
C12 H10A 3.2869 no . 2_555
C12 H11A 3.2695 no . 2_555
C12 H12A 3.0196 no . 2_555
C13 H13B 3.2487 no . 2_566
C13 H21 3.5397 no . 1_465
C13 H26 3.3787 no . 1_465
C13 H26 3.5361 no . 2_656
C14 H19 3.0847 no . 1_565
C15 H24B 3.5340 no . 2_656
C15 H25A 3.3574 no . 2_656
C16 H20B 3.2202 no . 1_465
C16 H21 3.5877 no . 1_465
C16 H24A 3.0829 no . 1_465
C16 H26 3.4624 no . 1_465
C17 H22A 3.3654 no . 1_455
C17 H23 3.1475 no . 1_455
C17 H25B 3.0385 no . 1_455
C18 H25B 3.0292 no . 2_656
C19 H14B 2.9814 no . 1_545
C20 H8A 3.5490 no . 2_655
C20 H9C 3.4513 no . 2_655
C20 H10B 3.2205 no . 2_655
C20 H14B 3.4043 no . 1_545
C20 H16B 3.3549 no . 1_645
C21 H10B 3.2227 no . 2_655
C21 H13C 3.3026 no . 1_645
C21 H16C 3.3568 no . 1_645
C22 H10B 3.3442 no . 2_655
C22 H11C 3.4863 no . 1_655
C23 H17A 3.3982 no . 1_655
C23 H17C 3.4886 no . 1_655
C24 H14B 3.5397 no . 1_545
C24 H16C 3.4375 no . 1_645
C25 H15A 3.1019 no . 2_656
C25 H17A 3.1693 no . 1_655
C25 H18A 3.5153 no . 2_656
C25 H18C 3.2788 no . 2_656
C26 H13C 3.3019 no . 1_645
C26 H15A 3.4174 no . 2_656
C26 H16C 3.1473 no . 1_645
C26 H18C 3.4570 no . 2_656
H4A C10 3.5294 no . 2_565
H4A H4B 3.4025 no . 2_565
H4A H10C 2.6253 no . 2_565
H4B C4 3.3768 no . 2_565
H4B C10 3.5409 no . 2_565
H4B H4A 3.4025 no . 2_565
H4B H4B 2.5153 no . 2_565
H4B H8A 3.0918 no . 2_565
H4B H8C 3.2398 no . 2_565
H4B H10C 2.5707 no . 2_565
H5A H7A 3.5341 no . 1_455
H5A H8A 3.1877 no . 2_565
H5B C10 3.3597 no . 2_565
H5B H8A 3.2204 no . 2_565
H5B H10A 3.5329 no . 2_565
H5B H10B 3.3690 no . 2_565
H5B H10C 2.6934 no . 2_565
H5B H20B 3.5085 no . 1_465
H5B H21 2.8951 no . 1_465
H7A C8 3.3008 no . 2_665
H7A C11 2.8757 no . 1_655
H7A H5A 3.5341 no . 1_655
H7A H8A 3.5218 no . 2_665
H7A H8B 2.8540 no . 2_665
H7A H8C 3.0251 no . 2_665
H7A H11A 2.8571 no . 1_655
H7A H11B 2.3888 no . 1_655
H7A H11C 2.9158 no . 1_655
H7A H17C 3.2339 no . 1_655
H7B H11A 3.5914 no . 1_655
H7B H11B 3.5286 no . 1_655
H7B H11C 3.3245 no . 1_655
H7B H17C 2.9530 no . 1_655
H7C H8B 3.1107 no . 2_665
H8A C5 3.5296 no . 2_565
H8A C20 3.5490 no . 2_655
H8A H4B 3.0918 no . 2_565
H8A H5A 3.1877 no . 2_565
H8A H5B 3.2204 no . 2_565
H8A H7A 3.5218 no . 2_665
H8A H11B 3.2994 no . 2_565
H8A H20A 3.1350 no . 2_655
H8A H20B 3.1236 no . 2_655
H8B C7 3.3473 no . 2_665
H8B C8 3.1602 no . 2_665
H8B H7A 2.8540 no . 2_665
H8B H7C 3.1107 no . 2_665
H8B H8B 2.6273 no . 2_665
H8B H8C 2.9204 no . 2_665
H8B H14A 3.4499 no . 2_665
H8B H20A 3.5290 no . 2_655
H8B H20B 3.5040 no . 2_655
H8C H4B 3.2398 no . 2_565
H8C H7A 3.0251 no . 2_665
H8C H8B 2.9204 no . 2_665
H8C H10C 3.4673 no . 2_565
H8C H11B 2.7303 no . 2_565
H9A C9 3.2079 no . 2_655
H9A H9A 3.0638 no . 2_655
H9A H9B 3.1846 no . 2_655
H9A H9C 2.8406 no . 2_655
H9A H12C 3.4002 no . 2_655
H9B H9A 3.1846 no . 2_655
H9B H9C 3.3743 no . 2_655
H9B H11A 3.0140 no . 1_655
H9B H12C 2.8078 no . 2_655
H9B H20A 2.7883 no . 2_655
H9C C9 3.3962 no . 2_655
H9C C20 3.4513 no . 2_655
H9C H9A 2.8406 no . 2_655
H9C H9B 3.3743 no . 2_655
H9C H9C 3.4460 no . 2_655
H9C H20A 2.4879 no . 2_655
H9C H22B 2.8981 no . 2_655
H10A C12 3.2869 no . 2_555
H10A H5B 3.5329 no . 2_565
H10A H12A 2.6091 no . 2_555
H10A H12B 3.1028 no . 2_555
H10A H14C 2.9629 no . 2_565
H10A H21 3.1636 no . 2_655
H10A H22A 3.4789 no . 2_655
H10A H22B 3.3658 no . 2_655
H10B C20 3.2205 no . 2_655
H10B C21 3.2227 no . 2_655
H10B C22 3.3442 no . 2_655
H10B H5B 3.3690 no . 2_565
H10B H20A 2.6957 no . 2_655
H10B H20B 3.4060 no . 2_655
H10B H21 2.8796 no . 2_655
H10B H22A 3.5981 no . 2_655
H10B H22B 2.8281 no . 2_655
H10C C4 2.9077 no . 2_565
H10C C5 3.2287 no . 2_565
H10C H4A 2.6253 no . 2_565
H10C H4B 2.5707 no . 2_565
H10C H5B 2.6934 no . 2_565
H10C H8C 3.4673 no . 2_565
H10C H14C 3.0306 no . 2_565
H10C H21 3.5322 no . 2_655
H11A C12 3.2695 no . 2_555
H11A H7A 2.8571 no . 1_455
H11A H7B 3.5914 no . 1_455
H11A H9B 3.0140 no . 1_455
H11A H12A 2.5138 no . 2_555
H11A H12C 3.1896 no . 2_555
H11A H22A 3.4841 no . 1_455
H11A H22B 3.3172 no . 1_455
H11B C7 3.3191 no . 1_455
H11B C8 3.3773 no . 2_565
H11B H7A 2.3888 no . 1_455
H11B H7B 3.5286 no . 1_455
H11B H8A 3.2994 no . 2_565
H11B H8C 2.7303 no . 2_565
H11C C7 3.5713 no . 1_455
H11C C22 3.4863 no . 1_455
H11C H7A 2.9158 no . 1_455
H11C H7B 3.3245 no . 1_455
H11C H22A 2.8631 no . 1_455
H11C H22B 3.3913 no . 1_455
H11C H23 3.5313 no . 1_455
H12A Si2 3.4037 no . 2_555
H12A C10 3.3502 no . 2_555
H12A C11 3.2832 no . 2_555
H12A C12 3.0196 no . 2_555
H12A H10A 2.6091 no . 2_555
H12A H11A 2.5138 no . 2_555
H12A H12A 2.1727 no . 2_555
H12A H12B 3.5483 no . 2_555
H12B H10A 3.1028 no . 2_555
H12B H12A 3.5483 no . 2_555
H12B H22A 3.4578 no . 1_455
H12C C9 3.4586 no . 2_655
H12C H9A 3.4002 no . 2_655
H12C H9B 2.8078 no . 2_655
H12C H11A 3.1896 no . 2_555
H13A O3 3.2725 no . 1_565
H13A H13B 3.2101 no . 2_566
H13A H16C 3.5314 no . 2_566
H13A H18C 3.5457 no . 2_566
H13A H26 3.4477 no . 2_656
H13B C13 3.2487 no . 2_566
H13B H13A 3.2101 no . 2_566
H13B H13B 2.7658 no . 2_566
H13B H13C 3.2454 no . 2_566
H13B H26 3.4738 no . 1_465
H13B H26 2.8262 no . 2_656
H13C O3 3.4015 no . 1_565
H13C C21 3.3026 no . 1_465
H13C C26 3.3019 no . 1_465
H13C H13B 3.2454 no . 2_566
H13C H21 2.5856 no . 1_465
H13C H26 2.5849 no . 1_465
H14A H8B 3.4499 no . 2_665
H14A H19 3.5116 no . 1_565
H14A H20B 3.5123 no . 1_565
H14B C19 2.9814 no . 1_565
H14B C20 3.4043 no . 1_565
H14B C24 3.5397 no . 1_565
H14B H19 2.1577 no . 1_565
H14B H20B 3.0273 no . 1_565
H14B H24A 3.1833 no . 1_565
H14C C10 3.4361 no . 2_565
H14C H10A 2.9629 no . 2_565
H14C H10C 3.0306 no . 2_565
H14C H19 3.3355 no . 1_565
H14C H21 3.4514 no . 1_465
H15A C25 3.1019 no . 2_656
H15A C26 3.4174 no . 2_656
H15A H24B 3.1532 no . 2_656
H15A H25A 2.5078 no . 2_656
H15A H25B 3.1616 no . 2_656
H15A H26 3.1426 no . 2_656
H15B H16A 2.8459 no . 1_655
H15B H16B 3.5409 no . 1_655
H15B H24A 3.2771 no . 1_565
H15B H24B 3.0099 no . 2_656
H15B H25A 3.4572 no . 2_656
H15C H16A 3.5291 no . 1_655
H16A H15B 2.8459 no . 1_455
H16A H15C 3.5291 no . 1_455
H16A H20B 3.5748 no . 1_465
H16A H24A 2.8637 no . 1_465
H16A H24B 3.5743 no . 2_556
H16B C20 3.3549 no . 1_465
H16B H15B 3.5409 no . 1_455
H16B H20B 2.4967 no . 1_465
H16B H21 3.2960 no . 1_465
H16B H24A 3.0232 no . 1_465
H16C C21 3.3568 no . 1_465
H16C C24 3.4375 no . 1_465
H16C C26 3.1473 no . 1_465
H16C H13A 3.5314 no . 2_566
H16C H20B 3.1815 no . 1_465
H16C H21 2.9712 no . 1_465
H16C H24A 2.8381 no . 1_465
H16C H26 2.6022 no . 1_465
H17A O2 2.6401 no . 2_556
H17A C23 3.3982 no . 1_455
H17A C25 3.1693 no . 1_455
H17A H18A 3.0952 no . 2_556
H17A H22A 3.5083 no . 1_455
H17A H23 2.8478 no . 1_455
H17A H25A 3.3717 no . 1_455
H17A H25B 2.5034 no . 1_455
H17B H18A 3.4940 no . 2_556
H17B H18B 3.4636 no . 2_556
H17B H22A 2.8602 no . 1_455
H17B H23 3.3592 no . 1_455
H17B H25B 2.8069 no . 1_455
H17C C7 3.4545 no . 1_455
H17C C23 3.4886 no . 1_455
H17C H7A 3.2339 no . 1_455
H17C H7B 2.9530 no . 1_455
H17C H22A 3.2057 no . 1_455
H17C H23 2.7480 no . 1_455
H17C H25B 3.3817 no . 1_455
H18A C25 3.5153 no . 2_656
H18A H17A 3.0952 no . 2_556
H18A H17B 3.4940 no . 2_556
H18A H18A 3.2296 no . 2_556
H18A H18B 3.2381 no . 2_556
H18A H25A 3.5090 no . 2_656
H18A H25B 2.7250 no . 2_656
H18B O2 3.0987 no . 2_556
H18B O3 2.9190 no . 2_556
H18B C1 3.2143 no . 2_556
H18B C2 3.1392 no . 2_556
H18B H17B 3.4636 no . 2_556
H18B H18A 3.2381 no . 2_556
H18B H25B 3.2338 no . 2_656
H18C O3 3.4887 no . 2_556
H18C C25 3.2788 no . 2_656
H18C C26 3.4570 no . 2_656
H18C H13A 3.5457 no . 2_566
H18C H25A 3.4469 no . 2_656
H18C H25B 2.6547 no . 2_656
H18C H26 2.8175 no . 2_656
H19 C14 3.0847 no . 1_545
H19 H14A 3.5116 no . 1_545
H19 H14B 2.1577 no . 1_545
H19 H14C 3.3355 no . 1_545
H20A C9 3.0492 no . 2_655
H20A H8A 3.1350 no . 2_655
H20A H8B 3.5290 no . 2_655
H20A H9B 2.7883 no . 2_655
H20A H9C 2.4879 no . 2_655
H20A H10B 2.6957 no . 2_655
H20B C16 3.2202 no . 1_645
H20B H5B 3.5085 no . 1_645
H20B H8A 3.1236 no . 2_655
H20B H8B 3.5040 no . 2_655
H20B H10B 3.4060 no . 2_655
H20B H14A 3.5123 no . 1_545
H20B H14B 3.0273 no . 1_545
H20B H16A 3.5748 no . 1_645
H20B H16B 2.4967 no . 1_645
H20B H16C 3.1815 no . 1_645
H21 O3 3.3528 no . 1_655
H21 C10 3.3648 no . 2_655
H21 C13 3.5397 no . 1_645
H21 C16 3.5877 no . 1_645
H21 H5B 2.8951 no . 1_645
H21 H10A 3.1636 no . 2_655
H21 H10B 2.8796 no . 2_655
H21 H10C 3.5322 no . 2_655
H21 H13C 2.5856 no . 1_645
H21 H14C 3.4514 no . 1_645
H21 H16B 3.2960 no . 1_645
H21 H16C 2.9712 no . 1_645
H22A O3 2.6445 no . 1_655
H22A C2 3.4328 no . 1_655
H22A C11 3.5932 no . 1_655
H22A C17 3.3654 no . 1_655
H22A H10A 3.4789 no . 2_655
H22A H10B 3.5981 no . 2_655
H22A H11A 3.4841 no . 1_655
H22A H11C 2.8631 no . 1_655
H22A H12B 3.4578 no . 1_655
H22A H17A 3.5083 no . 1_655
H22A H17B 2.8602 no . 1_655
H22A H17C 3.2057 no . 1_655
H22B C10 3.5264 no . 2_655
H22B H9C 2.8981 no . 2_655
H22B H10A 3.3658 no . 2_655
H22B H10B 2.8281 no . 2_655
H22B H11A 3.3172 no . 1_655
H22B H11C 3.3913 no . 1_655
H23 C17 3.1475 no . 1_655
H23 H11C 3.5313 no . 1_655
H23 H17A 2.8478 no . 1_655
H23 H17B 3.3592 no . 1_655
H23 H17C 2.7480 no . 1_655
H24A C16 3.0829 no . 1_645
H24A H14B 3.1833 no . 1_545
H24A H15B 3.2771 no . 1_545
H24A H16A 2.8637 no . 1_645
H24A H16B 3.0232 no . 1_645
H24A H16C 2.8381 no . 1_645
H24B C15 3.5340 no . 2_656
H24B H15A 3.1532 no . 2_656
H24B H15B 3.0099 no . 2_656
H24B H16A 3.5743 no . 2_556
H25A O2 2.9357 no . 2_656
H25A C15 3.3574 no . 2_656
H25A H15A 2.5078 no . 2_656
H25A H15B 3.4572 no . 2_656
H25A H17A 3.3717 no . 1_655
H25A H18A 3.5090 no . 2_656
H25A H18C 3.4469 no . 2_656
H25B O2 3.0412 no . 2_656
H25B O3 3.1728 no . 1_655
H25B C17 3.0385 no . 1_655
H25B C18 3.0292 no . 2_656
H25B H15A 3.1616 no . 2_656
H25B H17A 2.5034 no . 1_655
H25B H17B 2.8069 no . 1_655
H25B H17C 3.3817 no . 1_655
H25B H18A 2.7250 no . 2_656
H25B H18B 3.2338 no . 2_656
H25B H18C 2.6547 no . 2_656
H26 C13 3.3787 no . 1_645
H26 C13 3.5361 no . 2_656
H26 C16 3.4624 no . 1_645
H26 H13A 3.4477 no . 2_656
H26 H13B 3.4738 no . 1_645
H26 H13B 2.8262 no . 2_656
H26 H13C 2.5849 no . 1_645
H26 H15A 3.1426 no . 2_656
H26 H16C 2.6022 no . 1_645
H26 H18C 2.8175 no . 2_656

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_(Prad)Fe(CO)3(SiMe3)
_database_code_depnum_ccdc_archive 'CCDC 1057113'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H49 Fe O3 P Si5'
_chemical_formula_moiety         'C22 H49 Fe O3 P Si5'
_chemical_formula_weight         588.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1846(9)
_cell_length_b                   11.2283(10)
_cell_length_c                   14.972(2)
_cell_angle_alpha                83.758(15)
_cell_angle_beta                 76.946(13)
_cell_angle_gamma                60.902(8)
_cell_volume                     1600.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4989
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      30.47
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            palegreen
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632.00
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.989

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            15690
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.156
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7170
_reflns_number_gt                6025
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0977
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7170
_refine_ls_number_parameters     289
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0434P)²+1.0913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.32634(3) 0.06317(3) 0.82748(2) 0.02113(9) Uani 1 2 d . . .
P1 P 0.18346(6) 0.21841(6) 0.75550(4) 0.01774(12) Uani 1 2 d . . .
Si1 Si 0.52825(8) -0.16076(7) 0.79686(5) 0.03086(17) Uani 1 2 d . . .
Si2 Si 0.04508(7) 0.14433(7) 0.62541(4) 0.02240(14) Uani 1 2 d . . .
Si3 Si -0.10598(7) 0.21646(7) 0.83390(5) 0.02430(15) Uani 1 2 d . . .
Si4 Si 0.34403(7) 0.34095(7) 0.60729(5) 0.02400(15) Uani 1 2 d . . .
Si5 Si 0.15623(7) 0.50191(7) 0.79220(5) 0.02462(15) Uani 1 2 d . . .
O1 O 0.2205(2) -0.1325(2) 0.85931(15) 0.0428(5) Uani 1 2 d . . .
O2 O 0.5546(2) 0.1310(2) 0.78977(16) 0.0458(5) Uani 1 2 d . . .
O3 O 0.2874(3) 0.0995(3) 1.02420(14) 0.0539(6) Uani 1 2 d . . .
C1 C 0.2586(3) -0.0527(3) 0.84385(17) 0.0291(5) Uani 1 2 d . . .
C2 C 0.4639(3) 0.1054(3) 0.80123(18) 0.0300(5) Uani 1 2 d . . .
C3 C 0.3038(3) 0.0839(3) 0.94691(19) 0.0316(6) Uani 1 2 d . . .
C4 C 0.0168(2) 0.2467(2) 0.73049(15) 0.0188(4) Uani 1 2 d . . .
C5 C -0.0598(2) 0.4029(2) 0.70883(16) 0.0214(5) Uani 1 2 d . . .
C6 C 0.0474(2) 0.4466(2) 0.65889(16) 0.0218(5) Uani 1 2 d . . .
C7 C 0.1813(2) 0.3760(2) 0.70272(15) 0.0192(4) Uani 1 2 d . . .
C8 C 0.1854(3) -0.0355(3) 0.62773(18) 0.0320(6) Uani 1 2 d . . .
C9 C -0.1220(3) 0.1500(3) 0.6162(2) 0.0385(6) Uani 1 2 d . . .
C10 C 0.0933(3) 0.2176(3) 0.51323(17) 0.0340(6) Uani 1 2 d . . .
C11 C -0.0844(3) 0.2569(3) 0.94472(19) 0.0423(7) Uani 1 2 d . . .
C12 C -0.0905(3) 0.0422(3) 0.8431(2) 0.0390(7) Uani 1 2 d . . .
C13 C -0.2908(3) 0.3388(3) 0.8241(2) 0.0355(6) Uani 1 2 d . . .
C14 C 0.2840(3) 0.4562(3) 0.50836(18) 0.0347(6) Uani 1 2 d . . .
C15 C 0.4777(3) 0.3763(3) 0.6367(2) 0.0391(7) Uani 1 2 d . . .
C16 C 0.4421(3) 0.1608(3) 0.56517(18) 0.0320(6) Uani 1 2 d . . .
C17 C 0.1471(3) 0.6595(3) 0.7299(2) 0.0377(6) Uani 1 2 d . . .
C18 C 0.2928(3) 0.4353(3) 0.8634(2) 0.0386(6) Uani 1 2 d . . .
C19 C -0.0134(3) 0.5604(3) 0.87518(18) 0.0338(6) Uani 1 2 d . . .
C20 C 0.5496(3) -0.2597(3) 0.9066(2) 0.0387(6) Uani 1 2 d . . .
C21 C 0.5145(4) -0.2633(3) 0.7126(2) 0.0566(10) Uani 1 2 d . . .
C22 C 0.7003(3) -0.1652(3) 0.7461(2) 0.0495(8) Uani 1 2 d . . .
H5A H -0.12667 0.42146 0.67086 0.0257 Uiso 1 2 calc R . .
H5B H -0.11005 0.45412 0.76542 0.0257 Uiso 1 2 calc R . .
H6A H 0.00693 0.54479 0.66268 0.0261 Uiso 1 2 calc R . .
H6B H 0.07324 0.42163 0.59466 0.0261 Uiso 1 2 calc R . .
H8A H 0.15992 -0.08034 0.68105 0.0384 Uiso 1 2 calc R . .
H8B H 0.27127 -0.03685 0.62973 0.0384 Uiso 1 2 calc R . .
H8C H 0.19744 -0.08199 0.57362 0.0384 Uiso 1 2 calc R . .
H9A H -0.18976 0.24239 0.60703 0.0462 Uiso 1 2 calc R . .
H9B H -0.15658 0.11525 0.67163 0.0462 Uiso 1 2 calc R . .
H9C H -0.10512 0.0951 0.56523 0.0462 Uiso 1 2 calc R . .
H10A H 0.0988 0.1662 0.46383 0.0408 Uiso 1 2 calc R . .
H10B H 0.18218 0.2133 0.5093 0.0408 Uiso 1 2 calc R . .
H10C H 0.02362 0.31085 0.50908 0.0408 Uiso 1 2 calc R . .
H11A H 0.00871 0.19596 0.95376 0.0507 Uiso 1 2 calc R . .
H11B H -0.15032 0.24644 0.99401 0.0507 Uiso 1 2 calc R . .
H11C H -0.10047 0.34914 0.9435 0.0507 Uiso 1 2 calc R . .
H12A H -0.16205 0.04095 0.89206 0.0469 Uiso 1 2 calc R . .
H12B H -0.00047 -0.02285 0.85556 0.0469 Uiso 1 2 calc R . .
H12C H -0.10096 0.01915 0.78651 0.0469 Uiso 1 2 calc R . .
H13A H -0.31045 0.42987 0.83502 0.0426 Uiso 1 2 calc R . .
H13B H -0.35316 0.31612 0.86861 0.0426 Uiso 1 2 calc R . .
H13C H -0.30342 0.33315 0.76368 0.0426 Uiso 1 2 calc R . .
H14A H 0.23648 0.42574 0.47819 0.0416 Uiso 1 2 calc R . .
H14B H 0.36326 0.45425 0.46582 0.0416 Uiso 1 2 calc R . .
H14C H 0.22148 0.54752 0.53035 0.0416 Uiso 1 2 calc R . .
H15A H 0.51716 0.31662 0.68515 0.0470 Uiso 1 2 calc R . .
H15B H 0.43435 0.4693 0.65638 0.0470 Uiso 1 2 calc R . .
H15C H 0.5502 0.36124 0.58365 0.0470 Uiso 1 2 calc R . .
H16A H 0.48303 0.10108 0.61319 0.0384 Uiso 1 2 calc R . .
H16B H 0.51449 0.15203 0.51335 0.0384 Uiso 1 2 calc R . .
H16C H 0.37926 0.13696 0.54733 0.0384 Uiso 1 2 calc R . .
H17A H 0.23256 0.63625 0.68625 0.0452 Uiso 1 2 calc R . .
H17B H 0.1336 0.72424 0.7731 0.0452 Uiso 1 2 calc R . .
H17C H 0.07036 0.69857 0.69846 0.0452 Uiso 1 2 calc R . .
H18A H 0.29062 0.36025 0.89974 0.0463 Uiso 1 2 calc R . .
H18B H 0.275 0.50633 0.90294 0.0463 Uiso 1 2 calc R . .
H18C H 0.38297 0.40511 0.82406 0.0463 Uiso 1 2 calc R . .
H19A H -0.01304 0.48484 0.91217 0.0405 Uiso 1 2 calc R . .
H19B H -0.08822 0.59623 0.84224 0.0405 Uiso 1 2 calc R . .
H19C H -0.02622 0.63015 0.91387 0.0405 Uiso 1 2 calc R . .
H20A H 0.47053 -0.27478 0.92874 0.0464 Uiso 1 2 calc R . .
H20B H 0.55598 -0.20915 0.95142 0.0464 Uiso 1 2 calc R . .
H20C H 0.63318 -0.3458 0.8958 0.0464 Uiso 1 2 calc R . .
H21A H 0.43529 -0.27761 0.73631 0.0680 Uiso 1 2 calc R . .
H21B H 0.59787 -0.34973 0.70288 0.0680 Uiso 1 2 calc R . .
H21C H 0.50344 -0.21501 0.65553 0.0680 Uiso 1 2 calc R . .
H22A H 0.7718 -0.25803 0.73445 0.0594 Uiso 1 2 calc R . .
H22B H 0.72344 -0.1248 0.78826 0.0594 Uiso 1 2 calc R . .
H22C H 0.69361 -0.11508 0.68959 0.0594 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 P1 2.1009(7) yes . .
Fe1 Si1 2.4274(7) yes . .
Fe1 C1 1.769(4) yes . .
Fe1 C2 1.773(3) yes . .
Fe1 C3 1.773(3) yes . .
P1 C4 1.852(3) yes . .
P1 C7 1.849(3) yes . .
Si1 C20 1.874(3) yes . .
Si1 C21 1.875(4) yes . .
Si1 C22 1.881(4) yes . .
Si2 C4 1.927(3) yes . .
Si2 C8 1.862(2) yes . .
Si2 C9 1.874(4) yes . .
Si2 C10 1.874(3) yes . .
Si3 C4 1.943(2) yes . .
Si3 C11 1.862(4) yes . .
Si3 C12 1.870(4) yes . .
Si3 C13 1.874(3) yes . .
Si4 C7 1.939(2) yes . .
Si4 C14 1.872(3) yes . .
Si4 C15 1.871(4) yes . .
Si4 C16 1.870(3) yes . .
Si5 C7 1.931(3) yes . .
Si5 C17 1.876(3) yes . .
Si5 C18 1.865(3) yes . .
Si5 C19 1.864(3) yes . .
O1 C1 1.150(4) yes . .
O2 C2 1.155(4) yes . .
O3 C3 1.149(4) yes . .
C4 C5 1.566(3) yes . .
C5 C6 1.525(4) yes . .
C6 C7 1.574(3) yes . .
C5 H5A 0.970 no . .
C5 H5B 0.970 no . .
C6 H6A 0.970 no . .
C6 H6B 0.970 no . .
C8 H8A 0.960 no . .
C8 H8B 0.960 no . .
C8 H8C 0.960 no . .
C9 H9A 0.960 no . .
C9 H9B 0.960 no . .
C9 H9C 0.960 no . .
C10 H10A 0.960 no . .
C10 H10B 0.960 no . .
C10 H10C 0.960 no . .
C11 H11A 0.960 no . .
C11 H11B 0.960 no . .
C11 H11C 0.960 no . .
C12 H12A 0.960 no . .
C12 H12B 0.960 no . .
C12 H12C 0.960 no . .
C13 H13A 0.960 no . .
C13 H13B 0.960 no . .
C13 H13C 0.960 no . .
C14 H14A 0.960 no . .
C14 H14B 0.960 no . .
C14 H14C 0.960 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .
C17 H17A 0.960 no . .
C17 H17B 0.960 no . .
C17 H17C 0.960 no . .
C18 H18A 0.960 no . .
C18 H18B 0.960 no . .
C18 H18C 0.960 no . .
C19 H19A 0.960 no . .
C19 H19B 0.960 no . .
C19 H19C 0.960 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .
C21 H21A 0.960 no . .
C21 H21B 0.960 no . .
C21 H21C 0.960 no . .
C22 H22A 0.960 no . .
C22 H22B 0.960 no . .
C22 H22C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Fe1 Si1 138.27(3) yes . . .
P1 Fe1 C1 100.19(9) yes . . .
P1 Fe1 C2 99.83(8) yes . . .
P1 Fe1 C3 118.64(8) yes . . .
Si1 Fe1 C1 74.51(7) yes . . .
Si1 Fe1 C2 78.93(8) yes . . .
Si1 Fe1 C3 103.05(8) yes . . .
C1 Fe1 C2 153.44(10) yes . . .
C1 Fe1 C3 93.04(15) yes . . .
C2 Fe1 C3 92.51(15) yes . . .
Fe1 P1 C4 131.74(8) yes . . .
Fe1 P1 C7 130.30(9) yes . . .
C4 P1 C7 97.88(11) yes . . .
Fe1 Si1 C20 109.07(8) yes . . .
Fe1 Si1 C21 113.63(10) yes . . .
Fe1 Si1 C22 116.47(11) yes . . .
C20 Si1 C21 107.54(16) yes . . .
C20 Si1 C22 106.88(15) yes . . .
C21 Si1 C22 102.65(17) yes . . .
C4 Si2 C8 112.29(12) yes . . .
C4 Si2 C9 110.55(12) yes . . .
C4 Si2 C10 113.68(14) yes . . .
C8 Si2 C9 110.38(15) yes . . .
C8 Si2 C10 106.55(11) yes . . .
C9 Si2 C10 102.95(15) yes . . .
C4 Si3 C11 111.47(16) yes . . .
C4 Si3 C12 116.15(12) yes . . .
C4 Si3 C13 108.04(11) yes . . .
C11 Si3 C12 108.10(16) yes . . .
C11 Si3 C13 105.89(13) yes . . .
C12 Si3 C13 106.62(16) yes . . .
C7 Si4 C14 108.12(11) yes . . .
C7 Si4 C15 116.51(13) yes . . .
C7 Si4 C16 113.08(13) yes . . .
C14 Si4 C15 104.89(16) yes . . .
C14 Si4 C16 108.35(13) yes . . .
C15 Si4 C16 105.36(13) yes . . .
C7 Si5 C17 107.86(13) yes . . .
C7 Si5 C18 115.37(11) yes . . .
C7 Si5 C19 112.28(14) yes . . .
C17 Si5 C18 109.85(17) yes . . .
C17 Si5 C19 105.33(12) yes . . .
C18 Si5 C19 105.68(13) yes . . .
Fe1 C1 O1 175.0(3) yes . . .
Fe1 C2 O2 175.7(3) yes . . .
Fe1 C3 O3 178.8(2) yes . . .
P1 C4 Si2 112.28(10) yes . . .
P1 C4 Si3 114.62(12) yes . . .
P1 C4 C5 103.6(2) yes . . .
Si2 C4 Si3 110.33(15) yes . . .
Si2 C4 C5 109.48(16) yes . . .
Si3 C4 C5 106.08(13) yes . . .
C4 C5 C6 109.33(17) yes . . .
C5 C6 C7 110.38(19) yes . . .
P1 C7 Si4 113.02(10) yes . . .
P1 C7 Si5 112.58(12) yes . . .
P1 C7 C6 104.64(19) yes . . .
Si4 C7 Si5 110.51(15) yes . . .
Si4 C7 C6 108.99(15) yes . . .
Si5 C7 C6 106.69(13) yes . . .
C4 C5 H5A 109.818 no . . .
C4 C5 H5B 109.807 no . . .
C6 C5 H5A 109.818 no . . .
C6 C5 H5B 109.799 no . . .
H5A C5 H5B 108.256 no . . .
C5 C6 H6A 109.576 no . . .
C5 C6 H6B 109.568 no . . .
C7 C6 H6A 109.585 no . . .
C7 C6 H6B 109.580 no . . .
H6A C6 H6B 108.118 no . . .
Si2 C8 H8A 109.471 no . . .
Si2 C8 H8B 109.477 no . . .
Si2 C8 H8C 109.476 no . . .
H8A C8 H8B 109.465 no . . .
H8A C8 H8C 109.463 no . . .
H8B C8 H8C 109.474 no . . .
Si2 C9 H9A 109.475 no . . .
Si2 C9 H9B 109.468 no . . .
Si2 C9 H9C 109.471 no . . .
H9A C9 H9B 109.474 no . . .
H9A C9 H9C 109.474 no . . .
H9B C9 H9C 109.465 no . . .
Si2 C10 H10A 109.473 no . . .
Si2 C10 H10B 109.472 no . . .
Si2 C10 H10C 109.472 no . . .
H10A C10 H10B 109.474 no . . .
H10A C10 H10C 109.469 no . . .
H10B C10 H10C 109.467 no . . .
Si3 C11 H11A 109.465 no . . .
Si3 C11 H11B 109.462 no . . .
Si3 C11 H11C 109.473 no . . .
H11A C11 H11B 109.479 no . . .
H11A C11 H11C 109.472 no . . .
H11B C11 H11C 109.476 no . . .
Si3 C12 H12A 109.473 no . . .
Si3 C12 H12B 109.472 no . . .
Si3 C12 H12C 109.477 no . . .
H12A C12 H12B 109.468 no . . .
H12A C12 H12C 109.469 no . . .
H12B C12 H12C 109.469 no . . .
Si3 C13 H13A 109.469 no . . .
Si3 C13 H13B 109.475 no . . .
Si3 C13 H13C 109.470 no . . .
H13A C13 H13B 109.473 no . . .
H13A C13 H13C 109.471 no . . .
H13B C13 H13C 109.469 no . . .
Si4 C14 H14A 109.471 no . . .
Si4 C14 H14B 109.469 no . . .
Si4 C14 H14C 109.471 no . . .
H14A C14 H14B 109.471 no . . .
H14A C14 H14C 109.472 no . . .
H14B C14 H14C 109.473 no . . .
Si4 C15 H15A 109.470 no . . .
Si4 C15 H15B 109.469 no . . .
Si4 C15 H15C 109.468 no . . .
H15A C15 H15B 109.476 no . . .
H15A C15 H15C 109.478 no . . .
H15B C15 H15C 109.467 no . . .
Si4 C16 H16A 109.476 no . . .
Si4 C16 H16B 109.468 no . . .
Si4 C16 H16C 109.475 no . . .
H16A C16 H16B 109.475 no . . .
H16A C16 H16C 109.470 no . . .
H16B C16 H16C 109.464 no . . .
Si5 C17 H17A 109.476 no . . .
Si5 C17 H17B 109.475 no . . .
Si5 C17 H17C 109.471 no . . .
H17A C17 H17B 109.468 no . . .
H17A C17 H17C 109.468 no . . .
H17B C17 H17C 109.470 no . . .
Si5 C18 H18A 109.466 no . . .
Si5 C18 H18B 109.470 no . . .
Si5 C18 H18C 109.471 no . . .
H18A C18 H18B 109.478 no . . .
H18A C18 H18C 109.475 no . . .
H18B C18 H18C 109.467 no . . .
Si5 C19 H19A 109.474 no . . .
Si5 C19 H19B 109.473 no . . .
Si5 C19 H19C 109.475 no . . .
H19A C19 H19B 109.464 no . . .
H19A C19 H19C 109.473 no . . .
H19B C19 H19C 109.469 no . . .
Si1 C20 H20A 109.469 no . . .
Si1 C20 H20B 109.479 no . . .
Si1 C20 H20C 109.476 no . . .
H20A C20 H20B 109.467 no . . .
H20A C20 H20C 109.467 no . . .
H20B C20 H20C 109.469 no . . .
Si1 C21 H21A 109.472 no . . .
Si1 C21 H21B 109.473 no . . .
Si1 C21 H21C 109.472 no . . .
H21A C21 H21B 109.469 no . . .
H21A C21 H21C 109.472 no . . .
H21B C21 H21C 109.469 no . . .
Si1 C22 H22A 109.470 no . . .
Si1 C22 H22B 109.471 no . . .
Si1 C22 H22C 109.474 no . . .
H22A C22 H22B 109.465 no . . .
H22A C22 H22C 109.476 no . . .
H22B C22 H22C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
P1 Fe1 Si1 C20 -156.52(4) no . . . .
P1 Fe1 Si1 C21 -36.56(7) no . . . .
P1 Fe1 Si1 C22 82.45(7) no . . . .
Si1 Fe1 P1 C4 87.10(6) no . . . .
Si1 Fe1 P1 C7 -96.92(6) no . . . .
C1 Fe1 P1 C4 8.99(9) no . . . .
C1 Fe1 P1 C7 -175.03(8) no . . . .
C2 Fe1 P1 C4 171.45(9) no . . . .
C2 Fe1 P1 C7 -12.57(10) no . . . .
C3 Fe1 P1 C4 -90.19(14) no . . . .
C3 Fe1 P1 C7 85.79(14) no . . . .
C1 Fe1 Si1 C20 -68.52(10) no . . . .
C1 Fe1 Si1 C21 51.44(10) no . . . .
C1 Fe1 Si1 C22 170.45(10) no . . . .
C2 Fe1 Si1 C20 111.07(10) no . . . .
C2 Fe1 Si1 C21 -128.97(10) no . . . .
C2 Fe1 Si1 C22 -9.96(10) no . . . .
C3 Fe1 Si1 C20 21.04(13) no . . . .
C3 Fe1 Si1 C21 141.00(13) no . . . .
C3 Fe1 Si1 C22 -99.99(13) no . . . .
Fe1 P1 C4 Si2 -82.86(13) no . . . .
Fe1 P1 C4 Si3 44.06(16) no . . . .
Fe1 P1 C4 C5 159.14(6) no . . . .
Fe1 P1 C7 Si4 60.96(17) no . . . .
Fe1 P1 C7 Si5 -65.12(12) no . . . .
Fe1 P1 C7 C6 179.41(5) no . . . .
C4 P1 C7 Si4 -122.06(14) no . . . .
C4 P1 C7 Si5 111.85(12) no . . . .
C4 P1 C7 C6 -3.62(12) no . . . .
C7 P1 C4 Si2 100.23(13) no . . . .
C7 P1 C4 Si3 -132.85(12) no . . . .
C7 P1 C4 C5 -17.77(12) no . . . .
C8 Si2 C4 P1 45.54(18) no . . . .
C8 Si2 C4 Si3 -83.65(15) no . . . .
C8 Si2 C4 C5 159.98(15) no . . . .
C9 Si2 C4 P1 169.29(13) no . . . .
C9 Si2 C4 Si3 40.11(15) no . . . .
C9 Si2 C4 C5 -76.27(18) no . . . .
C10 Si2 C4 P1 -75.51(15) no . . . .
C10 Si2 C4 Si3 155.30(12) no . . . .
C10 Si2 C4 C5 38.92(18) no . . . .
C11 Si3 C4 P1 30.77(16) no . . . .
C11 Si3 C4 Si2 158.69(12) no . . . .
C11 Si3 C4 C5 -82.84(17) no . . . .
C12 Si3 C4 P1 -93.63(18) no . . . .
C12 Si3 C4 Si2 34.29(17) no . . . .
C12 Si3 C4 C5 152.76(16) no . . . .
C13 Si3 C4 P1 146.71(15) no . . . .
C13 Si3 C4 Si2 -85.38(15) no . . . .
C13 Si3 C4 C5 33.1(2) no . . . .
C14 Si4 C7 P1 136.40(16) no . . . .
C14 Si4 C7 Si5 -96.42(16) no . . . .
C14 Si4 C7 C6 20.5(2) no . . . .
C15 Si4 C7 P1 -105.86(17) no . . . .
C15 Si4 C7 Si5 21.32(15) no . . . .
C15 Si4 C7 C6 138.26(15) no . . . .
C16 Si4 C7 P1 16.43(19) no . . . .
C16 Si4 C7 Si5 143.61(13) no . . . .
C16 Si4 C7 C6 -99.45(16) no . . . .
C17 Si5 C7 P1 -177.18(13) no . . . .
C17 Si5 C7 Si4 55.39(15) no . . . .
C17 Si5 C7 C6 -62.95(17) no . . . .
C18 Si5 C7 P1 59.61(18) no . . . .
C18 Si5 C7 Si4 -67.81(16) no . . . .
C18 Si5 C7 C6 173.84(14) no . . . .
C19 Si5 C7 P1 -61.56(14) no . . . .
C19 Si5 C7 Si4 171.01(11) no . . . .
C19 Si5 C7 C6 52.67(16) no . . . .
P1 C4 C5 C6 35.4(2) no . . . .
Si2 C4 C5 C6 -84.5(2) no . . . .
Si3 C4 C5 C6 156.47(15) no . . . .
C4 C5 C6 C7 -41.0(3) no . . . .
C5 C6 C7 P1 25.5(2) no . . . .
C5 C6 C7 Si4 146.64(17) no . . . .
C5 C6 C7 Si5 -94.0(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
P1 C8 3.591(3) no . .
P1 C11 3.516(3) no . .
P1 C16 3.430(3) no . .
Si1 O1 3.221(3) no . .
Si1 O2 3.417(3) no . .
Si2 C6 3.497(3) no . .
Si2 C12 3.589(3) no . .
Si3 C9 3.484(3) no . .
Si4 C17 3.599(3) no . .
Si5 C5 3.593(3) no . .
Si5 C15 3.513(3) no . .
O1 C3 3.456(5) no . .
O1 C8 3.569(4) no . .
O1 C12 3.106(4) no . .
O1 C20 3.455(4) no . .
O1 C21 3.246(4) no . .
O2 C3 3.445(4) no . .
O2 C15 3.286(4) no . .
O2 C18 3.331(3) no . .
O2 C22 2.977(4) no . .
O3 C1 3.499(4) no . .
O3 C2 3.485(3) no . .
C1 C8 3.476(4) no . .
C1 C12 3.515(5) no . .
C1 C20 3.229(4) no . .
C1 C21 3.087(4) no . .
C2 C16 3.564(4) no . .
C2 C18 3.362(4) no . .
C2 C22 2.941(3) no . .
C3 C20 3.499(3) no . .
C5 C10 3.381(3) no . .
C5 C13 3.114(4) no . .
C5 C19 3.469(5) no . .
C6 C10 3.326(4) no . .
C6 C14 3.102(4) no . .
C6 C17 3.430(5) no . .
C6 C19 3.412(4) no . .
C9 C12 3.516(4) no . .
C9 C13 3.555(4) no . .
C15 C17 3.596(3) no . .
C15 C18 3.496(4) no . .
O1 C11 3.469(4) no . 2_557
O3 C12 3.475(5) no . 2_557
O3 C20 3.476(5) no . 2_657
C11 O1 3.469(4) no . 2_557
C12 O3 3.475(5) no . 2_557
C20 O3 3.476(5) no . 2_657
Fe1 H8B 3.5533 no . .
Fe1 H11A 3.2932 no . .
Fe1 H16A 3.3815 no . .
Fe1 H18A 3.4279 no . .
Fe1 H20B 3.5596 no . .
P1 H5A 3.5357 no . .
P1 H5B 3.0362 no . .
P1 H6A 3.5149 no . .
P1 H6B 3.1521 no . .
P1 H8B 3.2133 no . .
P1 H11A 3.2234 no . .
P1 H11C 3.5339 no . .
P1 H16A 3.2548 no . .
P1 H16C 3.3067 no . .
P1 H18A 3.5228 no . .
P1 H19A 3.4762 no . .
Si2 H5A 2.8093 no . .
Si2 H6B 3.2530 no . .
Si2 H12C 3.1902 no . .
Si3 H5A 3.1346 no . .
Si3 H5B 2.7354 no . .
Si3 H9B 3.0596 no . .
Si4 H6A 3.2785 no . .
Si4 H6B 2.7536 no . .
Si4 H10B 3.4153 no . .
Si4 H17A 3.1799 no . .
Si4 H18C 3.5628 no . .
Si5 H5B 3.3851 no . .
Si5 H6A 2.6941 no . .
Si5 H15A 3.5815 no . .
Si5 H15B 3.1846 no . .
O1 H8A 2.8312 no . .
O1 H8B 3.4928 no . .
O1 H11A 3.5124 no . .
O1 H12B 2.1713 no . .
O1 H12C 3.5249 no . .
O1 H20A 2.8392 no . .
O1 H21A 2.5816 no . .
O2 H15A 2.3899 no . .
O2 H16A 3.0253 no . .
O2 H18A 3.0640 no . .
O2 H18C 2.7522 no . .
O2 H22B 2.5563 no . .
O2 H22C 2.8230 no . .
O3 H11A 3.1550 no . .
O3 H18A 3.3062 no . .
O3 H20B 3.3822 no . .
C1 H8A 2.9953 no . .
C1 H8B 3.1662 no . .
C1 H11A 3.1058 no . .
C1 H12B 2.7170 no . .
C1 H20A 2.8939 no . .
C1 H20B 3.5862 no . .
C1 H21A 2.7330 no . .
C1 H21C 3.3978 no . .
C2 H15A 3.0017 no . .
C2 H16A 2.7788 no . .
C2 H18A 2.8901 no . .
C2 H18C 3.0674 no . .
C2 H22B 2.7751 no . .
C2 H22C 2.8803 no . .
C3 H11A 2.8852 no . .
C3 H18A 3.0454 no . .
C3 H20A 3.5320 no . .
C3 H20B 3.1300 no . .
C4 H6A 3.3460 no . .
C4 H6B 2.8545 no . .
C4 H8A 3.3069 no . .
C4 H8B 3.2873 no . .
C4 H9A 3.2884 no . .
C4 H9B 3.2489 no . .
C4 H10B 3.3701 no . .
C4 H10C 3.3065 no . .
C4 H11A 3.3176 no . .
C4 H11C 3.2640 no . .
C4 H12B 3.4466 no . .
C4 H12C 3.3580 no . .
C4 H13A 3.2962 no . .
C4 H13C 3.1520 no . .
C5 H9A 3.4394 no . .
C5 H10B 3.5926 no . .
C5 H10C 3.0587 no . .
C5 H11C 3.4640 no . .
C5 H13A 2.9028 no . .
C5 H13C 3.1043 no . .
C5 H19A 3.4907 no . .
C5 H19B 2.9645 no . .
C6 H10B 3.1716 no . .
C6 H10C 2.9719 no . .
C6 H14A 2.9861 no . .
C6 H14C 2.9592 no . .
C6 H17C 3.0922 no . .
C6 H19B 3.0501 no . .
C7 H5A 3.3666 no . .
C7 H5B 2.8789 no . .
C7 H10B 3.5838 no . .
C7 H14A 3.3141 no . .
C7 H14C 3.1318 no . .
C7 H15A 3.4320 no . .
C7 H15B 3.3804 no . .
C7 H16A 3.3818 no . .
C7 H16C 3.2815 no . .
C7 H17A 3.2152 no . .
C7 H17C 3.2058 no . .
C7 H18A 3.3959 no . .
C7 H18C 3.3453 no . .
C7 H19A 3.3501 no . .
C7 H19B 3.2550 no . .
C8 H9B 3.2769 no . .
C8 H9C 3.1665 no . .
C8 H10A 3.1338 no . .
C8 H10B 3.1308 no . .
C8 H12B 3.5486 no . .
C8 H12C 3.3546 no . .
C8 H16C 3.5065 no . .
C8 H21A 3.3978 no . .
C8 H21C 3.2250 no . .
C9 H5A 3.2145 no . .
C9 H8A 3.2368 no . .
C9 H8C 3.1992 no . .
C9 H10A 3.0228 no . .
C9 H10C 3.0885 no . .
C9 H12C 2.7991 no . .
C9 H13C 2.8510 no . .
C10 H5A 3.1522 no . .
C10 H6B 2.6017 no . .
C10 H8B 3.1813 no . .
C10 H8C 3.0811 no . .
C10 H9A 3.0483 no . .
C10 H9C 3.0625 no . .
C10 H14A 3.3609 no . .
C10 H16C 3.0217 no . .
C11 H5B 3.2603 no . .
C11 H12A 3.1668 no . .
C11 H12B 3.1635 no . .
C11 H13A 3.0444 no . .
C11 H13B 3.1961 no . .
C11 H19A 2.9941 no . .
C12 H8A 3.0876 no . .
C12 H9B 2.7608 no . .
C12 H11A 3.2044 no . .
C12 H11B 3.1239 no . .
C12 H13B 3.0325 no . .
C12 H13C 3.2597 no . .
C13 H5A 2.9641 no . .
C13 H5B 2.8338 no . .
C13 H9A 3.3058 no . .
C13 H9B 3.1304 no . .
C13 H11B 3.1083 no . .
C13 H11C 3.1215 no . .
C13 H12A 3.0875 no . .
C13 H12C 3.1930 no . .
C14 H6A 3.1934 no . .
C14 H6B 2.6039 no . .
C14 H10B 3.4260 no . .
C14 H15B 3.1236 no . .
C14 H15C 3.0724 no . .
C14 H16B 3.1275 no . .
C14 H16C 3.2300 no . .
C14 H17A 3.2956 no . .
C15 H14B 2.9754 no . .
C15 H14C 3.2375 no . .
C15 H16A 3.1189 no . .
C15 H16B 3.0957 no . .
C15 H17A 2.8904 no . .
C15 H18C 2.7599 no . .
C16 H8B 3.5127 no . .
C16 H10B 2.9709 no . .
C16 H14A 3.1129 no . .
C16 H14B 3.2473 no . .
C16 H15A 3.1276 no . .
C16 H15C 3.0874 no . .
C17 H6A 2.8434 no . .
C17 H14C 3.1424 no . .
C17 H15B 2.8871 no . .
C17 H18B 3.1668 no . .
C17 H18C 3.2529 no . .
C17 H19B 3.1332 no . .
C17 H19C 3.0762 no . .
C18 H15A 3.1128 no . .
C18 H15B 3.2203 no . .
C18 H17A 3.2563 no . .
C18 H17B 3.1680 no . .
C18 H19A 3.1067 no . .
C18 H19C 3.1042 no . .
C19 H5B 2.7887 no . .
C19 H6A 3.1560 no . .
C19 H11C 2.9816 no . .
C19 H17B 3.1014 no . .
C19 H17C 3.1123 no . .
C19 H18A 3.1143 no . .
C19 H18B 3.0969 no . .
C20 H21A 3.1635 no . .
C20 H21B 3.1639 no . .
C20 H22A 3.1559 no . .
C20 H22B 3.1524 no . .
C21 H8A 3.5897 no . .
C21 H8B 3.0852 no . .
C21 H20A 3.1591 no . .
C21 H20C 3.1680 no . .
C21 H22A 2.9972 no . .
C21 H22C 3.1151 no . .
C22 H16A 3.5536 no . .
C22 H20B 3.2412 no . .
C22 H20C 3.0714 no . .
C22 H21B 2.9933 no . .
C22 H21C 3.1163 no . .
H5A H6A 2.4614 no . .
H5A H6B 2.2698 no . .
H5A H9A 2.7489 no . .
H5A H10B 3.5845 no . .
H5A H10C 2.6494 no . .
H5A H13A 2.8025 no . .
H5A H13C 2.6811 no . .
H5B H6A 2.2716 no . .
H5B H6B 2.8248 no . .
H5B H11C 2.7986 no . .
H5B H13A 2.3792 no . .
H5B H13C 3.0681 no . .
H5B H19A 2.7802 no . .
H5B H19B 2.1985 no . .
H6A H10C 3.5869 no . .
H6A H14A 3.2046 no . .
H6A H14C 2.7559 no . .
H6A H17A 3.2480 no . .
H6A H17C 2.3100 no . .
H6A H19B 2.6722 no . .
H6B H10A 3.5093 no . .
H6B H10B 2.4009 no . .
H6B H10C 2.1991 no . .
H6B H14A 2.2366 no . .
H6B H14B 3.5429 no . .
H6B H14C 2.6337 no . .
H6B H16C 3.3452 no . .
H8A H9B 3.1577 no . .
H8A H9C 3.4022 no . .
H8A H12B 2.7539 no . .
H8A H12C 2.7179 no . .
H8A H21A 3.0322 no . .
H8A H21C 3.3176 no . .
H8B H10A 3.4270 no . .
H8B H10B 3.0202 no . .
H8B H16A 3.3599 no . .
H8B H16C 2.8081 no . .
H8B H21A 2.9632 no . .
H8B H21C 2.4752 no . .
H8C H9B 3.5056 no . .
H8C H9C 3.0024 no . .
H8C H10A 2.9186 no . .
H8C H10B 3.2832 no . .
H8C H21C 3.4604 no . .
H9A H10A 3.2144 no . .
H9A H10C 2.8975 no . .
H9A H12C 3.4366 no . .
H9A H13C 2.4633 no . .
H9B H12A 3.3092 no . .
H9B H12B 3.4127 no . .
H9B H12C 1.9841 no . .
H9B H13B 3.5089 no . .
H9B H13C 2.5269 no . .
H9C H10A 2.8438 no . .
H9C H10C 3.3244 no . .
H9C H12C 3.3349 no . .
H10A H16C 3.4916 no . .
H10B H14A 2.7047 no . .
H10B H16B 3.4492 no . .
H10B H16C 2.1309 no . .
H10C H14A 3.1474 no . .
H11A H12A 3.4511 no . .
H11A H12B 3.0508 no . .
H11A H19A 3.1353 no . .
H11B H12A 2.9701 no . .
H11B H12B 3.3336 no . .
H11B H13A 3.2230 no . .
H11B H13B 3.0269 no . .
H11C H13A 2.8823 no . .
H11C H13B 3.4530 no . .
H11C H19A 2.1411 no . .
H11C H19B 3.0620 no . .
H11C H19C 3.5944 no . .
H12A H13B 2.8139 no . .
H12A H13C 3.4518 no . .
H12C H13B 3.2807 no . .
H12C H13C 3.1619 no . .
H14A H16B 3.2379 no . .
H14A H16C 3.0193 no . .
H14B H15B 3.1719 no . .
H14B H15C 2.7778 no . .
H14B H16B 3.0527 no . .
H14B H16C 3.5703 no . .
H14C H15B 3.1041 no . .
H14C H15C 3.4658 no . .
H14C H17A 2.6856 no . .
H14C H17C 2.8786 no . .
H15A H16A 2.9690 no . .
H15A H16B 3.3398 no . .
H15A H17A 3.4483 no . .
H15A H18A 3.5270 no . .
H15A H18C 2.2702 no . .
H15B H17A 2.1022 no . .
H15B H17B 3.4103 no . .
H15B H17C 3.5494 no . .
H15B H18C 2.5514 no . .
H15C H16A 3.3161 no . .
H15C H16B 2.9027 no . .
H15C H17A 3.5231 no . .
H16A H21C 3.4407 no . .
H16A H22C 2.7928 no . .
H17A H18B 3.4455 no . .
H17A H18C 3.1591 no . .
H17B H18B 2.9762 no . .
H17B H18C 3.4420 no . .
H17B H19B 3.3582 no . .
H17B H19C 2.8990 no . .
H17C H19B 2.9698 no . .
H17C H19C 3.2944 no . .
H18A H19A 2.9456 no . .
H18A H19C 3.3380 no . .
H18B H19A 3.3172 no . .
H18B H19C 2.9249 no . .
H20A H21A 3.0003 no . .
H20A H21B 3.3836 no . .
H20B H22A 3.4982 no . .
H20B H22B 3.0867 no . .
H20C H21A 3.3954 no . .
H20C H21B 3.0101 no . .
H20C H22A 2.9133 no . .
H20C H22B 3.2562 no . .
H21B H22A 2.7454 no . .
H21B H22C 3.2652 no . .
H21C H22A 3.2721 no . .
H21C H22C 2.9964 no . .
O1 H11B 2.5811 no . 2_557
O1 H17B 2.7813 no . 1_545
O2 H9B 3.2447 no . 1_655
O2 H12A 3.4860 no . 1_655
O2 H12C 3.4125 no . 1_655
O2 H13B 3.1544 no . 1_655
O2 H13C 3.2958 no . 1_655
O3 H12A 2.6365 no . 2_557
O3 H19B 3.5642 no . 2_567
O3 H19C 3.0612 no . 2_567
O3 H20B 2.6836 no . 2_657
O3 H22B 2.8223 no . 2_657
C1 H11B 3.4904 no . 2_557
C3 H12A 3.1610 no . 2_557
C3 H20B 3.2315 no . 2_657
C5 H21B 3.4843 no . 1_465
C5 H22A 3.3477 no . 1_465
C6 H10C 3.4180 no . 2_566
C6 H22A 3.3287 no . 1_465
C8 H9C 3.4320 no . 2_556
C8 H16B 3.2504 no . 2_656
C8 H17A 3.4996 no . 1_545
C8 H17B 3.4678 no . 1_545
C9 H8C 3.3990 no . 2_556
C9 H15A 3.4713 no . 1_455
C9 H15C 3.3772 no . 1_455
C10 H6A 3.4940 no . 2_566
C10 H14C 3.3777 no . 2_566
C10 H22C 3.3239 no . 2_656
C11 H18B 3.2286 no . 2_567
C11 H19C 3.3038 no . 2_567
C12 H17B 3.3245 no . 1_545
C13 H15A 3.4142 no . 1_455
C13 H18C 3.3508 no . 1_455
C13 H20C 3.4497 no . 1_465
C13 H21B 3.5327 no . 1_465
C14 H5A 3.3413 no . 2_566
C14 H9A 3.4109 no . 2_566
C14 H10C 3.2020 no . 2_566
C14 H15C 3.3868 no . 2_666
C14 H21B 3.2518 no . 2_656
C14 H21C 3.3989 no . 2_656
C15 H9A 3.2016 no . 1_655
C15 H13C 3.2542 no . 1_655
C15 H14B 3.2498 no . 2_666
C16 H16B 3.5974 no . 2_656
C16 H16C 3.3491 no . 2_656
C16 H21C 3.2670 no . 2_656
C17 H8A 2.9978 no . 1_565
C18 H11C 3.5346 no . 2_567
C18 H13B 3.5274 no . 1_655
C19 H19A 3.2263 no . 2_567
C19 H20C 3.5074 no . 1_465
C19 H22A 3.3103 no . 1_465
C20 H13A 3.2398 no . 1_645
C20 H18A 3.5417 no . 2_657
C20 H19B 3.4867 no . 1_645
C21 H13A 3.5705 no . 1_645
C21 H14A 3.4412 no . 2_656
C21 H14B 3.2170 no . 2_656
C21 H16B 3.5064 no . 2_656
C22 H6A 3.4656 no . 1_645
C22 H10A 3.4230 no . 2_656
C22 H17C 3.5669 no . 1_645
C22 H19B 3.0626 no . 1_645
H5A C14 3.3413 no . 2_566
H5A H14A 2.7907 no . 2_566
H5A H14B 3.3721 no . 2_566
H5A H14C 3.3431 no . 2_566
H5A H21B 2.8678 no . 1_465
H5A H22A 3.3807 no . 1_465
H5B H20C 3.0415 no . 1_465
H5B H21B 3.2148 no . 1_465
H5B H22A 2.8643 no . 1_465
H6A C10 3.4940 no . 2_566
H6A C22 3.4656 no . 1_465
H6A H10A 3.3852 no . 2_566
H6A H10C 2.8825 no . 2_566
H6A H22A 2.5593 no . 1_465
H6B H6B 3.4676 no . 2_566
H6B H10C 3.0314 no . 2_566
H6B H14A 3.4136 no . 2_566
H8A C17 2.9978 no . 1_545
H8A H17A 2.8728 no . 1_545
H8A H17B 2.5667 no . 1_545
H8A H17C 3.0649 no . 1_545
H8B H16B 2.6968 no . 2_656
H8C C9 3.3990 no . 2_556
H8C H9A 3.4469 no . 2_556
H8C H9C 2.5678 no . 2_556
H8C H16B 2.9254 no . 2_656
H8C H17A 3.3072 no . 1_545
H8C H17C 3.5762 no . 1_545
H9A C14 3.4109 no . 2_566
H9A C15 3.2016 no . 1_455
H9A H8C 3.4469 no . 2_556
H9A H14B 3.2058 no . 2_566
H9A H14C 2.8951 no . 2_566
H9A H15A 2.9378 no . 1_455
H9A H15C 2.6355 no . 1_455
H9B O2 3.2447 no . 1_455
H9B H15A 3.1953 no . 1_455
H9B H15C 3.5312 no . 1_455
H9C C8 3.4320 no . 2_556
H9C H8C 2.5678 no . 2_556
H9C H9C 2.8024 no . 2_556
H9C H10A 2.9773 no . 2_556
H9C H15C 3.5160 no . 1_455
H10A C22 3.4230 no . 2_656
H10A H6A 3.3852 no . 2_566
H10A H9C 2.9773 no . 2_556
H10A H14C 3.4486 no . 2_566
H10A H17C 3.2046 no . 2_566
H10A H22A 3.2887 no . 2_656
H10A H22C 2.7527 no . 2_656
H10B H22A 3.5832 no . 2_656
H10B H22C 3.0608 no . 2_656
H10C C6 3.4180 no . 2_566
H10C C14 3.2020 no . 2_566
H10C H6A 2.8825 no . 2_566
H10C H6B 3.0314 no . 2_566
H10C H14A 2.9581 no . 2_566
H10C H14C 2.5844 no . 2_566
H10C H17C 3.5251 no . 2_566
H11A H12A 3.3708 no . 2_557
H11A H12B 3.2841 no . 2_557
H11A H19C 3.0277 no . 2_567
H11B O1 2.5811 no . 2_557
H11B C1 3.4904 no . 2_557
H11B H12B 3.2539 no . 2_557
H11B H17B 3.5924 no . 2_567
H11B H18B 2.8680 no . 2_567
H11B H19C 3.4681 no . 2_567
H11B H20A 3.3713 no . 2_557
H11C C18 3.5346 no . 2_567
H11C H18B 2.7263 no . 2_567
H11C H19C 2.9013 no . 2_567
H11C H20C 3.4091 no . 1_465
H12A O2 3.4860 no . 1_455
H12A O3 2.6365 no . 2_557
H12A C3 3.1610 no . 2_557
H12A H11A 3.3708 no . 2_557
H12A H22B 3.3713 no . 1_455
H12B H11A 3.2841 no . 2_557
H12B H11B 3.2539 no . 2_557
H12B H17B 2.7607 no . 1_545
H12C O2 3.4125 no . 1_455
H12C H17B 3.0570 no . 1_545
H12C H17C 3.3983 no . 1_545
H12C H22B 3.0864 no . 1_455
H13A C20 3.2398 no . 1_465
H13A C21 3.5705 no . 1_465
H13A H20A 3.2442 no . 1_465
H13A H20C 2.5030 no . 1_465
H13A H21A 3.5802 no . 1_465
H13A H21B 2.9109 no . 1_465
H13B O2 3.1544 no . 1_455
H13B C18 3.5274 no . 1_455
H13B H15A 3.3818 no . 1_455
H13B H18B 3.5715 no . 1_455
H13B H18C 2.8336 no . 1_455
H13B H20A 3.1034 no . 2_557
H13C O2 3.2958 no . 1_455
H13C C15 3.2542 no . 1_455
H13C H15A 2.6305 no . 1_455
H13C H15B 3.2793 no . 1_455
H13C H15C 3.3692 no . 1_455
H13C H18C 3.1214 no . 1_455
H13C H21B 3.2637 no . 1_465
H14A C21 3.4412 no . 2_656
H14A H5A 2.7907 no . 2_566
H14A H6B 3.4136 no . 2_566
H14A H10C 2.9581 no . 2_566
H14A H21B 2.8647 no . 2_656
H14A H21C 3.1262 no . 2_656
H14B C15 3.2498 no . 2_666
H14B C21 3.2170 no . 2_656
H14B H5A 3.3721 no . 2_566
H14B H9A 3.2058 no . 2_566
H14B H15B 2.9809 no . 2_666
H14B H15C 2.6590 no . 2_666
H14B H21A 3.4709 no . 2_656
H14B H21B 2.7564 no . 2_656
H14B H21C 2.9465 no . 2_656
H14C C10 3.3777 no . 2_566
H14C H5A 3.3431 no . 2_566
H14C H9A 2.8951 no . 2_566
H14C H10A 3.4486 no . 2_566
H14C H10C 2.5844 no . 2_566
H14C H15C 3.2679 no . 2_666
H15A C9 3.4713 no . 1_655
H15A C13 3.4142 no . 1_655
H15A H9A 2.9378 no . 1_655
H15A H9B 3.1953 no . 1_655
H15A H13B 3.3818 no . 1_655
H15A H13C 2.6305 no . 1_655
H15B H13C 3.2793 no . 1_655
H15B H14B 2.9809 no . 2_666
H15B H21A 3.2066 no . 1_565
H15B H21B 3.5293 no . 1_565
H15C C9 3.3772 no . 1_655
H15C C14 3.3868 no . 2_666
H15C H9A 2.6355 no . 1_655
H15C H9B 3.5312 no . 1_655
H15C H9C 3.5160 no . 1_655
H15C H13C 3.3692 no . 1_655
H15C H14B 2.6590 no . 2_666
H15C H14C 3.2679 no . 2_666
H16A H16B 3.5689 no . 2_656
H16A H16C 3.3185 no . 2_656
H16B C8 3.2504 no . 2_656
H16B C16 3.5974 no . 2_656
H16B C21 3.5064 no . 2_656
H16B H8B 2.6968 no . 2_656
H16B H8C 2.9254 no . 2_656
H16B H16A 3.5689 no . 2_656
H16B H16C 3.0281 no . 2_656
H16B H21C 2.5760 no . 2_656
H16C C16 3.3491 no . 2_656
H16C H16A 3.3185 no . 2_656
H16C H16B 3.0281 no . 2_656
H16C H16C 3.1468 no . 2_656
H16C H21C 3.2331 no . 2_656
H17A C8 3.4996 no . 1_565
H17A H8A 2.8728 no . 1_565
H17A H8C 3.3072 no . 1_565
H17A H21A 3.1140 no . 1_565
H17B O1 2.7813 no . 1_565
H17B C8 3.4678 no . 1_565
H17B C12 3.3245 no . 1_565
H17B H8A 2.5667 no . 1_565
H17B H11B 3.5924 no . 2_567
H17B H12B 2.7607 no . 1_565
H17B H12C 3.0570 no . 1_565
H17B H21A 3.2839 no . 1_565
H17C C22 3.5669 no . 1_465
H17C H8A 3.0649 no . 1_565
H17C H8C 3.5762 no . 1_565
H17C H10A 3.2046 no . 2_566
H17C H10C 3.5251 no . 2_566
H17C H12C 3.3983 no . 1_565
H17C H22A 3.0562 no . 1_465
H17C H22B 3.3963 no . 1_465
H18A C20 3.5417 no . 2_657
H18A H19A 3.5295 no . 2_567
H18A H19C 3.5456 no . 2_567
H18A H20B 2.9769 no . 2_657
H18A H20C 3.3256 no . 2_657
H18B C11 3.2286 no . 2_567
H18B H11B 2.8680 no . 2_567
H18B H11C 2.7263 no . 2_567
H18B H13B 3.5715 no . 1_655
H18B H19A 3.5171 no . 2_567
H18B H20C 3.4351 no . 2_657
H18C C13 3.3508 no . 1_655
H18C H13B 2.8336 no . 1_655
H18C H13C 3.1214 no . 1_655
H19A C19 3.2263 no . 2_567
H19A H18A 3.5295 no . 2_567
H19A H18B 3.5171 no . 2_567
H19A H19A 2.7849 no . 2_567
H19A H19C 2.8066 no . 2_567
H19A H20C 3.5145 no . 1_465
H19B O3 3.5642 no . 2_567
H19B C20 3.4867 no . 1_465
H19B C22 3.0626 no . 1_465
H19B H20B 3.5586 no . 1_465
H19B H20C 2.7908 no . 1_465
H19B H22A 2.4101 no . 1_465
H19B H22B 2.9501 no . 1_465
H19C O3 3.0612 no . 2_567
H19C C11 3.3038 no . 2_567
H19C H11A 3.0277 no . 2_567
H19C H11B 3.4681 no . 2_567
H19C H11C 2.9013 no . 2_567
H19C H18A 3.5456 no . 2_567
H19C H19A 2.8066 no . 2_567
H19C H19C 3.5937 no . 2_567
H19C H22B 3.5648 no . 1_465
H20A H11B 3.3713 no . 2_557
H20A H13A 3.2442 no . 1_645
H20A H13B 3.1034 no . 2_557
H20B O3 2.6836 no . 2_657
H20B C3 3.2315 no . 2_657
H20B H18A 2.9769 no . 2_657
H20B H19B 3.5586 no . 1_645
H20C C13 3.4497 no . 1_645
H20C C19 3.5074 no . 1_645
H20C H5B 3.0415 no . 1_645
H20C H11C 3.4091 no . 1_645
H20C H13A 2.5030 no . 1_645
H20C H18A 3.3256 no . 2_657
H20C H18B 3.4351 no . 2_657
H20C H19A 3.5145 no . 1_645
H20C H19B 2.7908 no . 1_645
H21A H13A 3.5802 no . 1_645
H21A H14B 3.4709 no . 2_656
H21A H15B 3.2066 no . 1_545
H21A H17A 3.1140 no . 1_545
H21A H17B 3.2839 no . 1_545
H21B C5 3.4843 no . 1_645
H21B C13 3.5327 no . 1_645
H21B C14 3.2518 no . 2_656
H21B H5A 2.8678 no . 1_645
H21B H5B 3.2148 no . 1_645
H21B H13A 2.9109 no . 1_645
H21B H13C 3.2637 no . 1_645
H21B H14A 2.8647 no . 2_656
H21B H14B 2.7564 no . 2_656
H21B H15B 3.5293 no . 1_545
H21C C14 3.3989 no . 2_656
H21C C16 3.2670 no . 2_656
H21C H14A 3.1262 no . 2_656
H21C H14B 2.9465 no . 2_656
H21C H16B 2.5760 no . 2_656
H21C H16C 3.2331 no . 2_656
H22A C5 3.3477 no . 1_645
H22A C6 3.3287 no . 1_645
H22A C19 3.3103 no . 1_645
H22A H5A 3.3807 no . 1_645
H22A H5B 2.8643 no . 1_645
H22A H6A 2.5593 no . 1_645
H22A H10A 3.2887 no . 2_656
H22A H10B 3.5832 no . 2_656
H22A H17C 3.0562 no . 1_645
H22A H19B 2.4101 no . 1_645
H22B O3 2.8223 no . 2_657
H22B H12A 3.3713 no . 1_655
H22B H12C 3.0864 no . 1_655
H22B H17C 3.3963 no . 1_645
H22B H19B 2.9501 no . 1_645
H22B H19C 3.5648 no . 1_645
H22C C10 3.3239 no . 2_656
H22C H10A 2.7527 no . 2_656
H22C H10B 3.0608 no . 2_656

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_complex8
_database_code_depnum_ccdc_archive 'CCDC 1425703'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C37 H56 Fe O3 P Si4 Sn'
_chemical_formula_moiety         'C37 H56 Fe O3 P Si4 Sn'
_chemical_formula_weight         866.70
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.387(3)
_cell_length_b                   14.883(4)
_cell_length_c                   24.983(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4234.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7467
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796.00
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.894

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            34784
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9661
_reflns_number_gt                7753
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1244
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9661
_refine_ls_number_parameters     422
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0618P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4309 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.02(2)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sn Sn -0.6537 1.4246
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.14482(3) 0.00222(3) 0.858978(13) 0.02489(11) Uani 1 4 d . . .
Fe1 Fe 0.19779(7) 0.02449(5) 0.95825(3) 0.02453(18) Uani 1 4 d . . .
P1 P 0.25188(12) 0.03918(10) 1.04406(5) 0.0239(3) Uani 1 4 d . . .
Si1 Si 0.20130(15) 0.20091(11) 1.11643(6) 0.0289(4) Uani 1 4 d . . .
Si2 Si -0.00983(16) 0.06955(14) 1.09559(9) 0.0466(5) Uani 1 4 d . . .
Si3 Si 0.51013(15) -0.02436(13) 1.06563(8) 0.0431(5) Uani 1 4 d . . .
Si4 Si 0.31121(16) -0.16966(11) 1.07326(6) 0.0302(4) Uani 1 4 d . . .
O1 O 0.1490(9) 0.2086(7) 0.9305(4) 0.075(3) Uiso 0.6 4 d . . .
O2 O 0.0997(7) -0.1575(6) 0.9591(3) 0.036(2) Uiso 0.6 4 d . . .
O3 O 0.4473(6) 0.0180(5) 0.9193(3) 0.0419(18) Uiso 0.6 4 d . . .
O4 O 0.0230(9) 0.1729(7) 0.9515(4) 0.036(2) Uiso 0.4 4 d . . .
O5 O 0.0597(11) -0.1378(8) 0.9629(5) 0.038(3) Uiso 0.4 4 d . . .
O6 O 0.4006(12) 0.1154(9) 0.9176(5) 0.058(4) Uiso 0.4 4 d . . .
C1 C 0.1733(11) 0.1342(9) 0.9429(5) 0.051(3) Uiso 0.6 4 d . . .
C2 C 0.1434(9) -0.0866(6) 0.9601(4) 0.022(2) Uiso 0.6 4 d . . .
C3 C 0.3510(7) 0.0137(6) 0.9321(3) 0.0245(18) Uiso 0.6 4 d . . .
C4 C 0.0876(12) 0.1138(9) 0.9572(5) 0.020(3) Uiso 0.4 4 d . . .
C5 C 0.1009(16) -0.0657(12) 0.9631(7) 0.037(4) Uiso 0.4 4 d . . .
C6 C 0.3100(15) 0.0840(11) 0.9339(6) 0.039(4) Uiso 0.4 4 d . . .
C7 C 0.1587(5) 0.0771(4) 1.1011(2) 0.0247(12) Uani 1 4 d . . .
C8 C 0.1981(5) 0.0155(4) 1.1475(2) 0.0349(14) Uani 1 4 d . . .
C9 C 0.3231(5) -0.0139(4) 1.14020(19) 0.0331(13) Uani 1 4 d . . .
C10 C 0.3458(5) -0.0431(3) 1.0800(2) 0.0226(11) Uani 1 4 d . . .
C11 C 0.3495(7) 0.2120(5) 1.1468(3) 0.0502(18) Uani 1 4 d . . .
C12 C 0.1989(7) 0.2729(4) 1.0559(3) 0.0427(16) Uani 1 4 d . . .
C13 C 0.1014(7) 0.2519(5) 1.1678(3) 0.0526(19) Uani 1 4 d . . .
C14 C -0.0798(7) 0.1646(7) 1.0598(6) 0.121(5) Uani 1 4 d . . .
C15 C -0.0681(6) -0.0336(6) 1.0627(3) 0.064(3) Uani 1 4 d . . .
C16 C -0.0700(8) 0.0615(6) 1.1653(4) 0.083(3) Uani 1 4 d . . .
C17 C 0.5497(6) 0.0906(5) 1.0448(3) 0.056(2) Uani 1 4 d . . .
C18 C 0.5782(9) -0.0980(7) 1.0163(6) 0.148(7) Uani 1 4 d . . .
C19 C 0.5909(7) -0.0339(8) 1.1326(4) 0.095(4) Uani 1 4 d . . .
C20 C 0.3407(7) -0.2193(4) 1.0053(3) 0.0465(18) Uani 1 4 d . . .
C21 C 0.1556(6) -0.1994(5) 1.0916(3) 0.0478(18) Uani 1 4 d . . .
C22 C 0.4072(7) -0.2315(5) 1.1227(3) 0.051(2) Uani 1 4 d . . .
C23 C 0.2140(6) 0.1053(4) 0.8077(2) 0.0307(14) Uani 1 4 d . . .
C24 C 0.1540(7) 0.1860(4) 0.8006(3) 0.0395(15) Uani 1 4 d . . .
C25 C 0.2014(7) 0.2553(5) 0.7690(3) 0.0484(18) Uani 1 4 d . . .
C26 C 0.3097(7) 0.2423(5) 0.7446(3) 0.0482(18) Uani 1 4 d . . .
C27 C 0.3683(7) 0.1638(5) 0.7509(2) 0.0477(18) Uani 1 4 d . . .
C28 C 0.3230(6) 0.0935(5) 0.7824(2) 0.0358(15) Uani 1 4 d . . .
C29 C -0.0418(5) 0.0014(4) 0.8437(2) 0.0298(12) Uani 1 4 d . . .
C30 C -0.0820(5) 0.0021(5) 0.7910(2) 0.0400(14) Uani 1 4 d . . .
C31 C -0.2009(6) -0.0018(6) 0.7794(3) 0.0518(18) Uani 1 4 d . . .
C32 C -0.2820(6) -0.0081(5) 0.8199(4) 0.059(2) Uani 1 4 d . . .
C33 C -0.2448(5) -0.0083(6) 0.8722(3) 0.0537(19) Uani 1 4 d . . .
C34 C -0.1266(5) -0.0043(5) 0.8843(3) 0.0393(14) Uani 1 4 d . . .
C35 C 0.2109(5) -0.1243(4) 0.8306(2) 0.0290(13) Uani 1 4 d . . .
C36 C 0.1430(6) -0.1828(4) 0.8014(2) 0.0296(13) Uani 1 4 d . . .
C37 C 0.1825(6) -0.2670(4) 0.7870(2) 0.0383(16) Uani 1 4 d . . .
C38 C 0.2905(7) -0.2966(5) 0.8013(3) 0.0455(17) Uani 1 4 d . . .
C39 C 0.3618(7) -0.2392(5) 0.8315(3) 0.055(2) Uani 1 4 d . . .
C40 C 0.3249(6) -0.1546(5) 0.8456(3) 0.0470(18) Uani 1 4 d . . .
H1 H 0.337(5) 0.117(4) 1.047(2) 0.043(18) Uiso 1 4 d . . .
H8A H 0.19044 0.04813 1.18187 0.0419 Uiso 1 4 calc R . .
H8B H 0.14657 -0.03804 1.14903 0.0419 Uiso 1 4 calc R . .
H9A H 0.34007 -0.06509 1.1643 0.0397 Uiso 1 4 calc R . .
H9B H 0.37655 0.03604 1.14979 0.0397 Uiso 1 4 calc R . .
H11A H 0.40897 0.19148 1.1212 0.0602 Uiso 1 4 calc R . .
H11B H 0.35371 0.1752 1.1793 0.0602 Uiso 1 4 calc R . .
H11C H 0.36404 0.27501 1.15595 0.0602 Uiso 1 4 calc R . .
H12A H 0.21514 0.33523 1.06605 0.0512 Uiso 1 4 calc R . .
H12B H 0.12135 0.26927 1.039 0.0512 Uiso 1 4 calc R . .
H12C H 0.25887 0.25213 1.03063 0.0512 Uiso 1 4 calc R . .
H13A H 0.12886 0.31246 1.17669 0.0631 Uiso 1 4 calc R . .
H13B H 0.10175 0.21459 1.20017 0.0631 Uiso 1 4 calc R . .
H13C H 0.02142 0.25513 1.15349 0.0631 Uiso 1 4 calc R . .
H14A H -0.05734 0.16287 1.02193 0.1447 Uiso 1 4 calc R . .
H14B H -0.05354 0.22146 1.07561 0.1447 Uiso 1 4 calc R . .
H14C H -0.16532 0.15987 1.06289 0.1447 Uiso 1 4 calc R . .
H15A H -0.15395 -0.03425 1.0653 0.0771 Uiso 1 4 calc R . .
H15B H -0.03608 -0.0869 1.08058 0.0771 Uiso 1 4 calc R . .
H15C H -0.04482 -0.03405 1.02494 0.0771 Uiso 1 4 calc R . .
H16A H -0.03546 0.00941 1.18342 0.0998 Uiso 1 4 calc R . .
H16B H -0.15551 0.05454 1.16375 0.0998 Uiso 1 4 calc R . .
H16C H -0.05044 0.11629 1.18513 0.0998 Uiso 1 4 calc R . .
H17A H 0.63537 0.09652 1.04389 0.0676 Uiso 1 4 calc R . .
H17B H 0.51699 0.13387 1.07029 0.0676 Uiso 1 4 calc R . .
H17C H 0.51769 0.1024 1.00904 0.0676 Uiso 1 4 calc R . .
H18A H 0.54646 -0.08452 0.98076 0.1771 Uiso 1 4 calc R . .
H18B H 0.56143 -0.16073 1.02543 0.1771 Uiso 1 4 calc R . .
H18C H 0.66333 -0.08829 1.01627 0.1771 Uiso 1 4 calc R . .
H19A H 0.58667 -0.096 1.14552 0.1142 Uiso 1 4 calc R . .
H19B H 0.55394 0.00614 1.15886 0.1142 Uiso 1 4 calc R . .
H19C H 0.67326 -0.01667 1.12786 0.1142 Uiso 1 4 calc R . .
H20A H 0.33071 -0.28467 1.00689 0.0558 Uiso 1 4 calc R . .
H20B H 0.42124 -0.20513 0.99441 0.0558 Uiso 1 4 calc R . .
H20C H 0.28544 -0.19402 0.97929 0.0558 Uiso 1 4 calc R . .
H21A H 0.10173 -0.17422 1.06492 0.0574 Uiso 1 4 calc R . .
H21B H 0.13699 -0.1745 1.12693 0.0574 Uiso 1 4 calc R . .
H21C H 0.14695 -0.26487 1.09252 0.0574 Uiso 1 4 calc R . .
H22A H 0.38868 -0.21142 1.15906 0.0613 Uiso 1 4 calc R . .
H22B H 0.48991 -0.219 1.11486 0.0613 Uiso 1 4 calc R . .
H22C H 0.39273 -0.29624 1.11974 0.0613 Uiso 1 4 calc R . .
H24 H 0.07995 0.19435 0.81736 0.0474 Uiso 1 4 calc R . .
H25 H 0.15991 0.31017 0.76448 0.0581 Uiso 1 4 calc R . .
H26 H 0.34284 0.28877 0.72338 0.0578 Uiso 1 4 calc R . .
H27 H 0.44187 0.15603 0.73363 0.0573 Uiso 1 4 calc R . .
H28 H 0.3654 0.03901 0.78639 0.0429 Uiso 1 4 calc R . .
H30 H -0.02691 0.00538 0.76253 0.0480 Uiso 1 4 calc R . .
H31 H -0.22642 0.0 0.74317 0.0621 Uiso 1 4 calc R . .
H32 H -0.3633 -0.0124 0.81175 0.0710 Uiso 1 4 calc R . .
H33 H -0.30091 -0.01126 0.90027 0.0644 Uiso 1 4 calc R . .
H34 H -0.1023 -0.00549 0.92063 0.0472 Uiso 1 4 calc R . .
H36 H 0.06641 -0.16473 0.79083 0.0355 Uiso 1 4 calc R . .
H37 H 0.13281 -0.30517 0.76659 0.0459 Uiso 1 4 calc R . .
H38 H 0.31707 -0.35464 0.79116 0.0547 Uiso 1 4 calc R . .
H39 H 0.43731 -0.2592 0.84239 0.0665 Uiso 1 4 calc R . .
H40 H 0.37551 -0.1163 0.86548 0.0565 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 Fe1 2.5739(10) yes . .
Sn1 C23 2.147(6) yes . .
Sn1 C29 2.160(5) yes . .
Sn1 C35 2.148(6) yes . .
Fe1 P1 2.2412(16) yes . .
Fe1 C1 1.700(13) yes . .
Fe1 C2 1.766(10) yes . .
Fe1 C3 1.870(8) yes . .
Fe1 C4 1.828(13) yes . .
Fe1 C5 1.741(18) yes . .
Fe1 C6 1.670(17) yes . .
P1 C7 1.864(5) yes . .
P1 C10 1.856(5) yes . .
Si1 C7 1.944(5) yes . .
Si1 C11 1.858(8) yes . .
Si1 C12 1.853(6) yes . .
Si1 C13 1.876(8) yes . .
Si2 C7 1.927(6) yes . .
Si2 C14 1.854(11) yes . .
Si2 C15 1.864(8) yes . .
Si2 C16 1.875(9) yes . .
Si3 C10 1.925(5) yes . .
Si3 C17 1.844(8) yes . .
Si3 C18 1.822(12) yes . .
Si3 C19 1.915(9) yes . .
Si4 C10 1.932(5) yes . .
Si4 C20 1.881(6) yes . .
Si4 C21 1.883(7) yes . .
Si4 C22 1.888(7) yes . .
O1 O4 1.618(14) yes . .
O1 C1 1.184(17) yes . .
O1 C4 1.711(16) yes . .
O2 O5 0.550(15) yes . .
O2 C2 1.167(13) yes . .
O2 C5 1.37(2) yes . .
O3 O6 1.545(15) yes . .
O3 C3 1.143(11) yes . .
O3 C6 1.882(18) yes . .
O4 C1 1.819(16) yes . .
O4 C4 1.155(16) yes . .
O5 C2 1.222(16) yes . .
O5 C5 1.17(2) yes . .
O6 C3 1.655(16) yes . .
O6 C6 1.20(2) yes . .
C1 C4 1.082(18) yes . .
C1 C6 1.74(2) yes . .
C2 C5 0.58(2) yes . .
C3 C6 1.147(19) yes . .
C7 C8 1.546(8) yes . .
C8 C9 1.500(8) yes . .
C9 C10 1.588(7) yes . .
C23 C24 1.393(9) yes . .
C23 C28 1.404(9) yes . .
C24 C25 1.406(10) yes . .
C25 C26 1.390(11) yes . .
C26 C27 1.354(11) yes . .
C27 C28 1.406(10) yes . .
C29 C30 1.393(8) yes . .
C29 C34 1.403(8) yes . .
C30 C31 1.385(9) yes . .
C31 C32 1.373(11) yes . .
C32 C33 1.374(12) yes . .
C33 C34 1.381(8) yes . .
C35 C36 1.375(8) yes . .
C35 C40 1.425(9) yes . .
C36 C37 1.379(8) yes . .
C37 C38 1.354(10) yes . .
C38 C39 1.398(10) yes . .
C39 C40 1.374(11) yes . .
P1 H1 1.52(6) no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Fe1 Sn1 C23 113.37(15) yes . . .
Fe1 Sn1 C29 113.72(14) yes . . .
Fe1 Sn1 C35 110.41(15) yes . . .
C23 Sn1 C29 105.0(2) yes . . .
C23 Sn1 C35 107.5(2) yes . . .
C29 Sn1 C35 106.3(2) yes . . .
Sn1 Fe1 P1 177.04(5) yes . . .
Sn1 Fe1 C1 82.4(4) yes . . .
Sn1 Fe1 C2 79.8(3) yes . . .
Sn1 Fe1 C3 82.6(2) yes . . .
Sn1 Fe1 C4 85.4(4) yes . . .
Sn1 Fe1 C5 79.6(6) yes . . .
Sn1 Fe1 C6 84.0(6) yes . . .
P1 Fe1 C1 99.6(4) yes . . .
P1 Fe1 C2 99.4(3) yes . . .
P1 Fe1 C3 95.0(3) yes . . .
P1 Fe1 C4 97.5(4) yes . . .
P1 Fe1 C5 100.5(6) yes . . .
P1 Fe1 C6 95.0(6) yes . . .
C1 Fe1 C2 147.9(5) yes . . .
C1 Fe1 C3 99.0(5) yes . . .
C1 Fe1 C4 35.5(6) yes . . .
C1 Fe1 C5 130.7(7) yes . . .
C1 Fe1 C6 62.2(7) yes . . .
C2 Fe1 C3 104.8(4) yes . . .
C2 Fe1 C4 116.1(5) yes . . .
C2 Fe1 C5 19.0(7) yes . . .
C2 Fe1 C6 140.8(7) yes . . .
C3 Fe1 C4 134.2(5) yes . . .
C3 Fe1 C5 123.3(7) yes . . .
C3 Fe1 C6 37.3(6) yes . . .
C4 Fe1 C5 97.3(7) yes . . .
C4 Fe1 C6 97.7(7) yes . . .
C5 Fe1 C6 156.8(8) yes . . .
Fe1 P1 C7 127.18(18) yes . . .
Fe1 P1 C10 123.78(17) yes . . .
C7 P1 C10 99.1(2) yes . . .
C7 Si1 C11 113.0(3) yes . . .
C7 Si1 C12 112.5(3) yes . . .
C7 Si1 C13 111.5(3) yes . . .
C11 Si1 C12 107.2(3) yes . . .
C11 Si1 C13 103.6(3) yes . . .
C12 Si1 C13 108.4(3) yes . . .
C7 Si2 C14 114.7(3) yes . . .
C7 Si2 C15 115.7(3) yes . . .
C7 Si2 C16 107.5(3) yes . . .
C14 Si2 C15 105.3(4) yes . . .
C14 Si2 C16 109.9(5) yes . . .
C15 Si2 C16 103.1(4) yes . . .
C10 Si3 C17 115.1(3) yes . . .
C10 Si3 C18 116.9(4) yes . . .
C10 Si3 C19 107.1(3) yes . . .
C17 Si3 C18 105.2(4) yes . . .
C17 Si3 C19 101.5(4) yes . . .
C18 Si3 C19 110.0(5) yes . . .
C10 Si4 C20 115.1(3) yes . . .
C10 Si4 C21 113.6(3) yes . . .
C10 Si4 C22 107.5(3) yes . . .
C20 Si4 C21 107.2(3) yes . . .
C20 Si4 C22 107.2(3) yes . . .
C21 Si4 C22 105.7(3) yes . . .
O4 O1 C1 79.3(9) yes . . .
O4 O1 C4 40.5(6) yes . . .
C1 O1 C4 38.8(8) yes . . .
O5 O2 C2 82.4(17) yes . . .
O5 O2 C5 57.6(17) yes . . .
C2 O2 C5 24.8(9) yes . . .
O6 O3 C3 74.3(8) yes . . .
O6 O3 C6 39.6(7) yes . . .
C3 O3 C6 34.8(7) yes . . .
O1 O4 C1 39.8(6) yes . . .
O1 O4 C4 74.1(9) yes . . .
C1 O4 C4 34.3(8) yes . . .
O2 O5 C2 71.1(16) yes . . .
O2 O5 C5 99(2) yes . . .
C2 O5 C5 27.9(11) yes . . .
O3 O6 C3 41.7(5) yes . . .
O3 O6 C6 85.5(11) yes . . .
C3 O6 C6 43.9(9) yes . . .
Fe1 C1 O1 175.3(11) yes . . .
Fe1 C1 O4 115.6(8) yes . . .
Fe1 C1 C4 78.7(10) yes . . .
Fe1 C1 C6 58.1(7) yes . . .
O1 C1 O4 60.9(8) yes . . .
O1 C1 C4 97.9(13) yes . . .
O1 C1 C6 125.2(12) yes . . .
O4 C1 C4 37.0(9) yes . . .
O4 C1 C6 173.0(10) yes . . .
C4 C1 C6 136.8(14) yes . . .
Fe1 C2 O2 174.6(9) yes . . .
Fe1 C2 O5 149.2(10) yes . . .
Fe1 C2 C5 78(2) yes . . .
O2 C2 O5 26.5(8) yes . . .
O2 C2 C5 98(2) yes . . .
O5 C2 C5 71(2) yes . . .
Fe1 C3 O3 170.8(8) yes . . .
Fe1 C3 O6 108.4(6) yes . . .
Fe1 C3 C6 61.8(9) yes . . .
O3 C3 O6 64.0(7) yes . . .
O3 C3 C6 110.6(11) yes . . .
O6 C3 C6 46.6(10) yes . . .
Fe1 C4 O1 109.0(8) yes . . .
Fe1 C4 O4 172.9(12) yes . . .
Fe1 C4 C1 65.8(9) yes . . .
O1 C4 O4 65.4(9) yes . . .
O1 C4 C1 43.3(9) yes . . .
O4 C4 C1 108.7(14) yes . . .
Fe1 C5 O2 140.4(13) yes . . .
Fe1 C5 O5 163.7(16) yes . . .
Fe1 C5 C2 83(2) yes . . .
O2 C5 O5 23.4(8) yes . . .
O2 C5 C2 57.6(18) yes . . .
O5 C5 C2 81(2) yes . . .
Fe1 C6 O3 115.4(9) yes . . .
Fe1 C6 O6 170.1(15) yes . . .
Fe1 C6 C1 59.8(7) yes . . .
Fe1 C6 C3 80.9(10) yes . . .
O3 C6 O6 54.9(9) yes . . .
O3 C6 C1 172.6(11) yes . . .
O3 C6 C3 34.7(7) yes . . .
O6 C6 C1 130.1(14) yes . . .
O6 C6 C3 89.5(14) yes . . .
C1 C6 C3 139.5(14) yes . . .
P1 C7 Si1 107.2(3) yes . . .
P1 C7 Si2 119.6(3) yes . . .
P1 C7 C8 103.2(4) yes . . .
Si1 C7 Si2 108.5(3) yes . . .
Si1 C7 C8 110.0(4) yes . . .
Si2 C7 C8 108.0(4) yes . . .
C7 C8 C9 110.9(4) yes . . .
C8 C9 C10 110.5(4) yes . . .
P1 C10 Si3 112.0(3) yes . . .
P1 C10 Si4 118.9(3) yes . . .
P1 C10 C9 100.6(3) yes . . .
Si3 C10 Si4 108.8(3) yes . . .
Si3 C10 C9 107.1(3) yes . . .
Si4 C10 C9 108.4(3) yes . . .
Sn1 C23 C24 120.8(5) yes . . .
Sn1 C23 C28 120.3(4) yes . . .
C24 C23 C28 118.8(6) yes . . .
C23 C24 C25 121.1(7) yes . . .
C24 C25 C26 119.0(7) yes . . .
C25 C26 C27 120.4(7) yes . . .
C26 C27 C28 121.7(7) yes . . .
C23 C28 C27 118.9(6) yes . . .
Sn1 C29 C30 119.4(4) yes . . .
Sn1 C29 C34 123.3(4) yes . . .
C30 C29 C34 117.2(5) yes . . .
C29 C30 C31 121.3(6) yes . . .
C30 C31 C32 120.3(7) yes . . .
C31 C32 C33 119.6(6) yes . . .
C32 C33 C34 120.5(7) yes . . .
C29 C34 C33 121.0(6) yes . . .
Sn1 C35 C36 122.2(5) yes . . .
Sn1 C35 C40 120.7(4) yes . . .
C36 C35 C40 116.8(6) yes . . .
C35 C36 C37 122.1(6) yes . . .
C36 C37 C38 121.5(6) yes . . .
C37 C38 C39 118.1(6) yes . . .
C38 C39 C40 121.4(7) yes . . .
C35 C40 C39 120.1(6) yes . . .
Fe1 P1 H1 107(2) no . . .
C7 P1 H1 96(2) no . . .
C10 P1 H1 97(2) no . . .
C7 C8 H8A 109.456 no . . .
C7 C8 H8B 109.460 no . . .
C9 C8 H8A 109.458 no . . .
C9 C8 H8B 109.457 no . . .
H8A C8 H8B 108.061 no . . .
C8 C9 H9A 109.559 no . . .
C8 C9 H9B 109.553 no . . .
C10 C9 H9A 109.551 no . . .
C10 C9 H9B 109.550 no . . .
H9A C9 H9B 108.107 no . . .
Si1 C11 H11A 109.471 no . . .
Si1 C11 H11B 109.474 no . . .
Si1 C11 H11C 109.468 no . . .
H11A C11 H11B 109.483 no . . .
H11A C11 H11C 109.463 no . . .
H11B C11 H11C 109.469 no . . .
Si1 C12 H12A 109.457 no . . .
Si1 C12 H12B 109.469 no . . .
Si1 C12 H12C 109.470 no . . .
H12A C12 H12B 109.474 no . . .
H12A C12 H12C 109.474 no . . .
H12B C12 H12C 109.483 no . . .
Si1 C13 H13A 109.471 no . . .
Si1 C13 H13B 109.473 no . . .
Si1 C13 H13C 109.480 no . . .
H13A C13 H13B 109.475 no . . .
H13A C13 H13C 109.460 no . . .
H13B C13 H13C 109.468 no . . .
Si2 C14 H14A 109.473 no . . .
Si2 C14 H14B 109.461 no . . .
Si2 C14 H14C 109.474 no . . .
H14A C14 H14B 109.471 no . . .
H14A C14 H14C 109.481 no . . .
H14B C14 H14C 109.466 no . . .
Si2 C15 H15A 109.477 no . . .
Si2 C15 H15B 109.480 no . . .
Si2 C15 H15C 109.466 no . . .
H15A C15 H15B 109.479 no . . .
H15A C15 H15C 109.453 no . . .
H15B C15 H15C 109.473 no . . .
Si2 C16 H16A 109.465 no . . .
Si2 C16 H16B 109.469 no . . .
Si2 C16 H16C 109.480 no . . .
H16A C16 H16B 109.468 no . . .
H16A C16 H16C 109.470 no . . .
H16B C16 H16C 109.475 no . . .
Si3 C17 H17A 109.471 no . . .
Si3 C17 H17B 109.474 no . . .
Si3 C17 H17C 109.469 no . . .
H17A C17 H17B 109.472 no . . .
H17A C17 H17C 109.474 no . . .
H17B C17 H17C 109.467 no . . .
Si3 C18 H18A 109.465 no . . .
Si3 C18 H18B 109.479 no . . .
Si3 C18 H18C 109.473 no . . .
H18A C18 H18B 109.470 no . . .
H18A C18 H18C 109.469 no . . .
H18B C18 H18C 109.471 no . . .
Si3 C19 H19A 109.472 no . . .
Si3 C19 H19B 109.463 no . . .
Si3 C19 H19C 109.474 no . . .
H19A C19 H19B 109.473 no . . .
H19A C19 H19C 109.476 no . . .
H19B C19 H19C 109.469 no . . .
Si4 C20 H20A 109.474 no . . .
Si4 C20 H20B 109.476 no . . .
Si4 C20 H20C 109.474 no . . .
H20A C20 H20B 109.473 no . . .
H20A C20 H20C 109.472 no . . .
H20B C20 H20C 109.457 no . . .
Si4 C21 H21A 109.468 no . . .
Si4 C21 H21B 109.485 no . . .
Si4 C21 H21C 109.472 no . . .
H21A C21 H21B 109.478 no . . .
H21A C21 H21C 109.460 no . . .
H21B C21 H21C 109.465 no . . .
Si4 C22 H22A 109.471 no . . .
Si4 C22 H22B 109.477 no . . .
Si4 C22 H22C 109.473 no . . .
H22A C22 H22B 109.463 no . . .
H22A C22 H22C 109.471 no . . .
H22B C22 H22C 109.472 no . . .
C23 C24 H24 119.454 no . . .
C25 C24 H24 119.430 no . . .
C24 C25 H25 120.511 no . . .
C26 C25 H25 120.518 no . . .
C25 C26 H26 119.795 no . . .
C27 C26 H26 119.799 no . . .
C26 C27 H27 119.139 no . . .
C28 C27 H27 119.135 no . . .
C23 C28 H28 120.537 no . . .
C27 C28 H28 120.525 no . . .
C29 C30 H30 119.362 no . . .
C31 C30 H30 119.372 no . . .
C30 C31 H31 119.834 no . . .
C32 C31 H31 119.833 no . . .
C31 C32 H32 120.190 no . . .
C33 C32 H32 120.194 no . . .
C32 C33 H33 119.726 no . . .
C34 C33 H33 119.737 no . . .
C29 C34 H34 119.498 no . . .
C33 C34 H34 119.487 no . . .
C35 C36 H36 118.965 no . . .
C37 C36 H36 118.965 no . . .
C36 C37 H37 119.250 no . . .
C38 C37 H37 119.252 no . . .
C37 C38 H38 120.943 no . . .
C39 C38 H38 120.948 no . . .
C38 C39 H39 119.292 no . . .
C40 C39 H39 119.295 no . . .
C35 C40 H40 119.965 no . . .
C39 C40 H40 119.966 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Fe1 Sn1 C23 C24 -84.4(4) no . . . .
Fe1 Sn1 C23 C28 93.2(4) no . . . .
C23 Sn1 Fe1 C1 38.93(19) no . . . .
C23 Sn1 Fe1 C2 -167.86(18) no . . . .
C23 Sn1 Fe1 C3 -61.23(19) no . . . .
C23 Sn1 Fe1 C4 74.52(19) no . . . .
C23 Sn1 Fe1 C5 172.82(18) no . . . .
C23 Sn1 Fe1 C6 -23.73(19) no . . . .
Fe1 Sn1 C29 C30 171.4(3) no . . . .
Fe1 Sn1 C29 C34 -11.9(5) no . . . .
C29 Sn1 Fe1 C1 -80.95(19) no . . . .
C29 Sn1 Fe1 C2 72.26(19) no . . . .
C29 Sn1 Fe1 C3 178.89(19) no . . . .
C29 Sn1 Fe1 C4 -45.36(19) no . . . .
C29 Sn1 Fe1 C5 52.94(19) no . . . .
C29 Sn1 Fe1 C6 -143.61(19) no . . . .
Fe1 Sn1 C35 C36 132.8(3) no . . . .
Fe1 Sn1 C35 C40 -41.4(4) no . . . .
C35 Sn1 Fe1 C1 159.61(17) no . . . .
C35 Sn1 Fe1 C2 -47.18(17) no . . . .
C35 Sn1 Fe1 C3 59.45(17) no . . . .
C35 Sn1 Fe1 C4 -164.80(17) no . . . .
C35 Sn1 Fe1 C5 -66.50(17) no . . . .
C35 Sn1 Fe1 C6 96.95(17) no . . . .
C23 Sn1 C29 C30 46.9(5) no . . . .
C23 Sn1 C29 C34 -136.4(4) no . . . .
C29 Sn1 C23 C24 40.3(4) no . . . .
C29 Sn1 C23 C28 -142.1(4) no . . . .
C23 Sn1 C35 C36 -103.1(4) no . . . .
C23 Sn1 C35 C40 82.7(4) no . . . .
C35 Sn1 C23 C24 153.3(4) no . . . .
C35 Sn1 C23 C28 -29.2(4) no . . . .
C29 Sn1 C35 C36 9.0(4) no . . . .
C29 Sn1 C35 C40 -165.2(3) no . . . .
C35 Sn1 C29 C30 -66.9(4) no . . . .
C35 Sn1 C29 C34 109.8(4) no . . . .
Sn1 Fe1 C1 O4 89.5(7) no . . . .
Sn1 Fe1 C1 C4 92.7(6) no . . . .
Sn1 Fe1 C1 C6 -87.2(2) no . . . .
Sn1 Fe1 C2 O5 -83.6(14) no . . . .
Sn1 Fe1 C2 C5 -87.7(9) no . . . .
Sn1 Fe1 C3 O6 91.7(4) no . . . .
Sn1 Fe1 C3 C6 89.9(3) no . . . .
Sn1 Fe1 C4 O1 -81.0(6) no . . . .
Sn1 Fe1 C4 C1 -83.4(6) no . . . .
Sn1 Fe1 C5 O2 84.4(19) no . . . .
Sn1 Fe1 C5 C2 88.8(17) no . . . .
Sn1 Fe1 C6 O3 -89.1(8) no . . . .
Sn1 Fe1 C6 C1 84.5(3) no . . . .
Sn1 Fe1 C6 C3 -85.5(7) no . . . .
P1 Fe1 C1 O4 -92.7(7) no . . . .
P1 Fe1 C1 C4 -89.5(6) no . . . .
P1 Fe1 C1 C6 90.6(2) no . . . .
C1 Fe1 P1 C7 66.6(4) no . . . .
C1 Fe1 P1 C10 -155.2(4) no . . . .
P1 Fe1 C2 O5 99.3(14) no . . . .
P1 Fe1 C2 C5 95.1(9) no . . . .
C2 Fe1 P1 C7 -87.5(4) no . . . .
C2 Fe1 P1 C10 50.8(4) no . . . .
P1 Fe1 C3 O6 -89.9(4) no . . . .
P1 Fe1 C3 C6 -91.7(3) no . . . .
C3 Fe1 P1 C7 166.6(3) no . . . .
C3 Fe1 P1 C10 -55.2(3) no . . . .
P1 Fe1 C4 O1 98.5(6) no . . . .
P1 Fe1 C4 C1 96.0(6) no . . . .
C4 Fe1 P1 C7 30.7(4) no . . . .
C4 Fe1 P1 C10 169.0(4) no . . . .
P1 Fe1 C5 O2 -92.6(19) no . . . .
P1 Fe1 C5 C2 -88.2(17) no . . . .
C5 Fe1 P1 C7 -68.2(6) no . . . .
C5 Fe1 P1 C10 70.1(6) no . . . .
P1 Fe1 C6 O3 88.1(8) no . . . .
P1 Fe1 C6 C1 -98.3(3) no . . . .
P1 Fe1 C6 C3 91.6(7) no . . . .
C6 Fe1 P1 C7 129.2(6) no . . . .
C6 Fe1 P1 C10 -92.6(6) no . . . .
C1 Fe1 C2 O5 -26(2) no . . . .
C1 Fe1 C2 C5 -30.5(16) no . . . .
C2 Fe1 C1 O4 32.8(14) no . . . .
C2 Fe1 C1 C4 36.0(14) no . . . .
C2 Fe1 C1 C6 -143.9(8) no . . . .
C1 Fe1 C3 O6 10.6(6) no . . . .
C1 Fe1 C3 C6 8.9(6) no . . . .
C3 Fe1 C1 O4 170.6(6) no . . . .
C3 Fe1 C1 C4 173.9(6) no . . . .
C3 Fe1 C1 C6 -6.1(4) no . . . .
C1 Fe1 C4 O1 2.5(7) no . . . .
C1 Fe1 C4 C1 0.0(7) no . . . .
C4 Fe1 C1 O4 -3.2(7) no . . . .
C4 Fe1 C1 C4 0.0(7) no . . . .
C4 Fe1 C1 C6 -179.9(11) no . . . .
C1 Fe1 C5 O2 154.8(15) no . . . .
C1 Fe1 C5 C2 159.2(14) no . . . .
C5 Fe1 C1 O4 20.2(13) no . . . .
C5 Fe1 C1 C4 23.5(12) no . . . .
C5 Fe1 C1 C6 -156.5(8) no . . . .
C1 Fe1 C6 O3 -173.7(12) no . . . .
C1 Fe1 C6 C1 0.0(5) no . . . .
C1 Fe1 C6 C3 -170.1(11) no . . . .
C6 Fe1 C1 O4 176.7(11) no . . . .
C6 Fe1 C1 C4 179.9(10) no . . . .
C6 Fe1 C1 C6 0.0(6) no . . . .
C2 Fe1 C3 O6 169.0(4) no . . . .
C2 Fe1 C3 C6 167.2(4) no . . . .
C3 Fe1 C2 O5 -163.0(13) no . . . .
C3 Fe1 C2 C5 -167.1(9) no . . . .
C2 Fe1 C4 O1 -157.2(6) no . . . .
C2 Fe1 C4 C1 -159.6(5) no . . . .
C4 Fe1 C2 O5 -4.0(16) no . . . .
C4 Fe1 C2 C5 -8.1(11) no . . . .
C2 Fe1 C6 O3 -23.3(15) no . . . .
C2 Fe1 C6 C1 150.3(7) no . . . .
C2 Fe1 C6 C3 -19.8(15) no . . . .
C6 Fe1 C2 O5 -150.8(14) no . . . .
C6 Fe1 C2 C5 -154.9(11) no . . . .
C3 Fe1 C4 O1 -6.0(11) no . . . .
C3 Fe1 C4 C1 -8.5(10) no . . . .
C4 Fe1 C3 O6 15.6(8) no . . . .
C4 Fe1 C3 C6 13.8(8) no . . . .
C3 Fe1 C5 O2 11(2) no . . . .
C3 Fe1 C5 C2 15(2) no . . . .
C5 Fe1 C3 O6 164.0(7) no . . . .
C5 Fe1 C3 C6 162.2(7) no . . . .
C3 Fe1 C6 O3 -3.6(4) no . . . .
C3 Fe1 C6 C1 170.1(11) no . . . .
C3 Fe1 C6 C3 0.0(4) no . . . .
C6 Fe1 C3 O6 1.8(9) no . . . .
C6 Fe1 C3 C6 0.0(9) no . . . .
C4 Fe1 C5 O2 168.3(18) no . . . .
C4 Fe1 C5 C2 172.7(17) no . . . .
C5 Fe1 C4 O1 -159.8(8) no . . . .
C5 Fe1 C4 C1 -162.3(8) no . . . .
C4 Fe1 C6 O3 -173.6(8) no . . . .
C4 Fe1 C6 C1 0.1(6) no . . . .
C4 Fe1 C6 C3 -170.0(8) no . . . .
C6 Fe1 C4 O1 2.4(9) no . . . .
C6 Fe1 C4 C1 -0.1(8) no . . . .
C5 Fe1 C6 O3 -44(2) no . . . .
C5 Fe1 C6 C1 129.8(19) no . . . .
C5 Fe1 C6 C3 -40(2) no . . . .
C6 Fe1 C5 O2 38(3) no . . . .
C6 Fe1 C5 C2 43(3) no . . . .
Fe1 P1 C7 Si1 -103.0(2) no . . . .
Fe1 P1 C7 Si2 21.0(4) no . . . .
Fe1 P1 C7 C8 140.87(18) no . . . .
Fe1 P1 C10 Si3 82.2(3) no . . . .
Fe1 P1 C10 Si4 -46.3(4) no . . . .
Fe1 P1 C10 C9 -164.30(14) no . . . .
C7 P1 C10 Si3 -130.3(3) no . . . .
C7 P1 C10 Si4 101.3(3) no . . . .
C7 P1 C10 C9 -16.8(3) no . . . .
C10 P1 C7 Si1 111.1(3) no . . . .
C10 P1 C7 Si2 -124.9(3) no . . . .
C10 P1 C7 C8 -5.1(3) no . . . .
C11 Si1 C7 P1 -70.5(4) no . . . .
C11 Si1 C7 Si2 159.0(3) no . . . .
C11 Si1 C7 C8 41.1(4) no . . . .
C12 Si1 C7 P1 51.1(4) no . . . .
C12 Si1 C7 Si2 -79.4(4) no . . . .
C12 Si1 C7 C8 162.7(3) no . . . .
C13 Si1 C7 P1 173.2(3) no . . . .
C13 Si1 C7 Si2 42.7(4) no . . . .
C13 Si1 C7 C8 -75.2(4) no . . . .
C14 Si2 C7 P1 -82.7(5) no . . . .
C14 Si2 C7 Si1 40.6(5) no . . . .
C14 Si2 C7 C8 159.8(5) no . . . .
C15 Si2 C7 P1 40.2(5) no . . . .
C15 Si2 C7 Si1 163.5(3) no . . . .
C15 Si2 C7 C8 -77.3(4) no . . . .
C16 Si2 C7 P1 154.7(4) no . . . .
C16 Si2 C7 Si1 -81.9(4) no . . . .
C16 Si2 C7 C8 37.3(4) no . . . .
C17 Si3 C10 P1 24.1(4) no . . . .
C17 Si3 C10 Si4 157.7(3) no . . . .
C17 Si3 C10 C9 -85.3(4) no . . . .
C18 Si3 C10 P1 -100.1(5) no . . . .
C18 Si3 C10 Si4 33.4(5) no . . . .
C18 Si3 C10 C9 150.4(5) no . . . .
C19 Si3 C10 P1 136.0(4) no . . . .
C19 Si3 C10 Si4 -90.4(4) no . . . .
C19 Si3 C10 C9 26.6(5) no . . . .
C20 Si4 C10 P1 69.4(4) no . . . .
C20 Si4 C10 Si3 -60.5(4) no . . . .
C20 Si4 C10 C9 -176.7(3) no . . . .
C21 Si4 C10 P1 -54.7(4) no . . . .
C21 Si4 C10 Si3 175.4(3) no . . . .
C21 Si4 C10 C9 59.2(4) no . . . .
C22 Si4 C10 P1 -171.3(3) no . . . .
C22 Si4 C10 Si3 58.8(3) no . . . .
C22 Si4 C10 C9 -57.4(4) no . . . .
O4 O1 C1 O4 -0.0(4) no . . . .
O4 O1 C1 C4 -1.0(8) no . . . .
O4 O1 C1 C6 176.1(11) no . . . .
C1 O1 O4 C1 0.0(6) no . . . .
C1 O1 O4 C4 1.0(8) no . . . .
O4 O1 C4 Fe1 175.2(12) no . . . .
O4 O1 C4 O4 0.0(6) no . . . .
O4 O1 C4 C1 178.5(13) no . . . .
C4 O1 O4 C1 -1.0(8) no . . . .
C4 O1 O4 C4 0.0(7) no . . . .
C1 O1 C4 Fe1 -3.3(11) no . . . .
C1 O1 C4 O4 -178.5(15) no . . . .
C1 O1 C4 C1 0.0(10) no . . . .
C4 O1 C1 O4 1.0(10) no . . . .
C4 O1 C1 C4 0.0(7) no . . . .
C4 O1 C1 C6 177.1(19) no . . . .
O5 O2 C2 O5 -0.0(13) no . . . .
O5 O2 C2 C5 -2.3(19) no . . . .
C2 O2 O5 C2 -0.0(5) no . . . .
C2 O2 O5 C5 1.1(9) no . . . .
O5 O2 C5 Fe1 -178(3) no . . . .
O5 O2 C5 O5 0.0(16) no . . . .
O5 O2 C5 C2 177(3) no . . . .
C5 O2 O5 C2 -1.1(12) no . . . .
C5 O2 O5 C5 0.0(9) no . . . .
C2 O2 C5 Fe1 5.2(13) no . . . .
C2 O2 C5 O5 -177(3) no . . . .
C2 O2 C5 C2 0.0(11) no . . . .
C5 O2 C2 O5 2(2) no . . . .
C5 O2 C2 C5 0.0(18) no . . . .
O6 O3 C3 O6 0.0(5) no . . . .
O6 O3 C3 C6 -2.7(8) no . . . .
C3 O3 O6 C3 0.0(4) no . . . .
C3 O3 O6 C6 2.4(7) no . . . .
O6 O3 C6 Fe1 -177.9(16) no . . . .
O6 O3 C6 O6 0.0(8) no . . . .
O6 O3 C6 C3 175.9(16) no . . . .
C6 O3 O6 C3 -2.4(9) no . . . .
C6 O3 O6 C6 0.0(8) no . . . .
C3 O3 C6 Fe1 6.2(8) no . . . .
C3 O3 C6 O6 -175.9(15) no . . . .
C3 O3 C6 C3 -0.0(7) no . . . .
C6 O3 C3 O6 2.7(10) no . . . .
C6 O3 C3 C6 -0.0(9) no . . . .
O1 O4 C1 Fe1 -176.4(13) no . . . .
O1 O4 C1 O1 0.0(5) no . . . .
O1 O4 C1 C4 178.4(14) no . . . .
O1 O4 C4 O1 0.0(4) no . . . .
O1 O4 C4 C1 -1.1(9) no . . . .
C1 O4 C4 O1 1.1(11) no . . . .
C1 O4 C4 C1 -0.0(7) no . . . .
C4 O4 C1 Fe1 5.2(13) no . . . .
C4 O4 C1 O1 -178.4(17) no . . . .
C4 O4 C1 C4 -0.0(12) no . . . .
O2 O5 C2 Fe1 173.3(18) no . . . .
O2 O5 C2 O2 -0.0(9) no . . . .
O2 O5 C2 C5 177.6(19) no . . . .
O2 O5 C5 O2 -0.0(9) no . . . .
O2 O5 C5 C2 -2(2) no . . . .
C2 O5 C5 O2 2(2) no . . . .
C2 O5 C5 C2 -0.0(10) no . . . .
C5 O5 C2 Fe1 -4(2) no . . . .
C5 O5 C2 O2 -178(3) no . . . .
C5 O5 C2 C5 0.0(19) no . . . .
O3 O6 C3 Fe1 174.3(8) no . . . .
O3 O6 C3 O3 0.0(4) no . . . .
O3 O6 C3 C6 176.5(10) no . . . .
O3 O6 C6 O3 0.0(3) no . . . .
O3 O6 C6 C1 -173.1(14) no . . . .
O3 O6 C6 C3 -2.3(9) no . . . .
C3 O6 C6 O3 2.3(9) no . . . .
C3 O6 C6 C1 -171(2) no . . . .
C3 O6 C6 C3 -0.0(4) no . . . .
C6 O6 C3 Fe1 -2.1(13) no . . . .
C6 O6 C3 O3 -176.5(14) no . . . .
C6 O6 C3 C6 -0.0(11) no . . . .
Fe1 C1 C4 Fe1 0.00(3) no . . . .
Fe1 C1 C4 O1 -176.6(10) no . . . .
Fe1 C1 C4 O4 -175.2(11) no . . . .
Fe1 C1 C6 Fe1 0.00(3) no . . . .
Fe1 C1 C6 O6 -179.2(18) no . . . .
Fe1 C1 C6 C3 15.2(17) no . . . .
O1 C1 C4 Fe1 176.6(11) no . . . .
O1 C1 C4 O1 0.0(5) no . . . .
O1 C1 C4 O4 1.4(15) no . . . .
O1 C1 C6 Fe1 -175.9(14) no . . . .
O1 C1 C6 O6 5(2) no . . . .
O1 C1 C6 C3 -160.7(17) no . . . .
O4 C1 C4 Fe1 175.2(12) no . . . .
O4 C1 C4 O1 -1.4(15) no . . . .
O4 C1 C4 O4 -0.0(5) no . . . .
C4 C1 C6 Fe1 -0.1(18) no . . . .
C4 C1 C6 O6 -179.3(17) no . . . .
C4 C1 C6 C3 15(3) no . . . .
C6 C1 C4 Fe1 0.1(16) no . . . .
C6 C1 C4 O1 -177(2) no . . . .
C6 C1 C4 O4 -175.1(14) no . . . .
Fe1 C2 C5 Fe1 -0.00(2) no . . . .
Fe1 C2 C5 O2 176.7(7) no . . . .
Fe1 C2 C5 O5 177.8(10) no . . . .
O2 C2 C5 Fe1 -176.7(8) no . . . .
O2 C2 C5 O2 0.0(4) no . . . .
O2 C2 C5 O5 1.1(10) no . . . .
O5 C2 C5 Fe1 -177.8(12) no . . . .
O5 C2 C5 O2 -1.1(11) no . . . .
O5 C2 C5 O5 0.0(6) no . . . .
Fe1 C3 C6 Fe1 -0.00(3) no . . . .
Fe1 C3 C6 O3 174.3(7) no . . . .
Fe1 C3 C6 O6 177.7(12) no . . . .
Fe1 C3 C6 C1 -13.2(14) no . . . .
O3 C3 C6 Fe1 -174.3(8) no . . . .
O3 C3 C6 O3 0.0(4) no . . . .
O3 C3 C6 O6 3.4(13) no . . . .
O3 C3 C6 C1 172.4(15) no . . . .
O6 C3 C6 Fe1 -177.7(13) no . . . .
O6 C3 C6 O3 -3.4(14) no . . . .
O6 C3 C6 O6 -0.0(6) no . . . .
O6 C3 C6 C1 169(3) no . . . .
P1 C7 C8 C9 28.0(5) no . . . .
Si1 C7 C8 C9 -86.2(4) no . . . .
Si2 C7 C8 C9 155.6(3) no . . . .
C7 C8 C9 C10 -44.2(6) no . . . .
C8 C9 C10 P1 36.1(5) no . . . .
C8 C9 C10 Si3 153.3(4) no . . . .
C8 C9 C10 Si4 -89.4(5) no . . . .
Sn1 C23 C24 C25 177.1(4) no . . . .
Sn1 C23 C28 C27 -177.3(3) no . . . .
C24 C23 C28 C27 0.4(8) no . . . .
C28 C23 C24 C25 -0.5(9) no . . . .
C23 C24 C25 C26 0.1(10) no . . . .
C24 C25 C26 C27 0.4(10) no . . . .
C25 C26 C27 C28 -0.6(10) no . . . .
C26 C27 C28 C23 0.2(9) no . . . .
Sn1 C29 C30 C31 177.5(4) no . . . .
Sn1 C29 C34 C33 -177.3(4) no . . . .
C30 C29 C34 C33 -0.5(9) no . . . .
C34 C29 C30 C31 0.6(10) no . . . .
C29 C30 C31 C32 -1.2(12) no . . . .
C30 C31 C32 C33 1.7(12) no . . . .
C31 C32 C33 C34 -1.6(12) no . . . .
C32 C33 C34 C29 1.0(11) no . . . .
Sn1 C35 C36 C37 -174.6(3) no . . . .
Sn1 C35 C40 C39 173.8(4) no . . . .
C36 C35 C40 C39 -0.7(9) no . . . .
C40 C35 C36 C37 -0.2(8) no . . . .
C35 C36 C37 C38 0.5(9) no . . . .
C36 C37 C38 C39 0.1(9) no . . . .
C37 C38 C39 C40 -1.1(10) no . . . .
C38 C39 C40 C35 1.4(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Sn1 O1 3.554(10) no . .
Sn1 O2 3.489(8) no . .
Sn1 O5 3.467(13) no . .
P1 C12 3.542(6) no . .
P1 C17 3.476(7) no . .
Si1 C9 3.535(6) no . .
Si1 C14 3.541(10) no . .
Si2 C13 3.496(8) no . .
Si3 C22 3.593(7) no . .
Si4 C8 3.563(6) no . .
Si4 C18 3.522(11) no . .
O1 O6 3.200(17) no . .
O1 C12 3.325(12) no . .
O1 C23 3.510(11) no . .
O1 C24 3.263(12) no . .
O2 C20 3.116(11) no . .
O2 C21 3.427(11) no . .
O2 C35 3.487(10) no . .
O3 C17 3.514(11) no . .
O3 C18 3.327(14) no . .
O3 C40 3.454(10) no . .
O4 C14 2.949(17) no . .
O4 C34 3.561(12) no . .
O5 C15 3.277(15) no . .
O5 C20 3.583(15) no . .
O5 C21 3.518(14) no . .
O5 C34 3.507(14) no . .
O6 C23 3.474(14) no . .
O6 C28 3.507(14) no . .
C1 C12 3.509(14) no . .
C1 C23 3.436(14) no . .
C2 C20 3.198(12) no . .
C2 C35 3.372(11) no . .
C3 C40 3.321(11) no . .
C4 C14 3.282(18) no . .
C4 C34 3.517(15) no . .
C5 C15 3.182(19) no . .
C5 C29 3.542(19) no . .
C5 C34 3.380(19) no . .
C6 C23 3.351(17) no . .
C8 C11 3.395(9) no . .
C8 C16 3.160(11) no . .
C8 C21 3.523(9) no . .
C9 C11 3.379(9) no . .
C9 C19 3.069(10) no . .
C9 C21 3.568(9) no . .
C9 C22 3.405(9) no . .
C12 C14 3.559(11) no . .
C13 C16 3.441(12) no . .
C18 C20 3.264(12) no . .
C23 C26 2.799(9) no . .
C24 C27 2.757(11) no . .
C25 C28 2.797(10) no . .
C29 C32 2.802(9) no . .
C30 C33 2.752(9) no . .
C31 C34 2.754(10) no . .
C35 C38 2.817(9) no . .
C36 C39 2.734(11) no . .
C37 C40 2.752(10) no . .
O1 C17 3.254(13) no . 2_457
O2 C20 3.585(11) no . 2_447
O2 C22 3.423(11) no . 2_447
O4 C11 3.588(13) no . 2_457
O4 C17 3.535(13) no . 2_457
O5 C20 3.372(15) no . 2_447
O5 C22 3.371(15) no . 2_447
O6 C14 3.330(17) no . 2_557
C11 O4 3.588(13) no . 2_557
C13 C27 3.570(10) no . 2_457
C14 O6 3.330(17) no . 2_457
C17 O1 3.254(13) no . 2_557
C17 O4 3.535(13) no . 2_557
C20 O2 3.585(11) no . 2_547
C20 O5 3.372(15) no . 2_547
C22 O2 3.423(11) no . 2_547
C22 O5 3.371(15) no . 2_547
C22 C36 3.526(10) no . 2_547
C27 C13 3.570(10) no . 2_557
C36 C22 3.526(10) no . 2_447
Sn1 H24 3.1311 no . .
Sn1 H28 3.1460 no . .
Sn1 H30 3.1036 no . .
Sn1 H34 3.2099 no . .
Sn1 H36 3.1417 no . .
Sn1 H40 3.1683 no . .
Fe1 H15C 3.3416 no . .
Fe1 H20C 3.4422 no . .
Fe1 H34 3.5719 no . .
P1 H8A 3.5159 no . .
P1 H8B 3.1043 no . .
P1 H9A 3.5272 no . .
P1 H9B 2.9992 no . .
P1 H11A 3.4716 no . .
P1 H12C 3.1881 no . .
P1 H15C 3.5819 no . .
P1 H17B 3.3953 no . .
P1 H17C 3.2881 no . .
Si1 H1 2.64(6) no . .
Si1 H8A 2.8034 no . .
Si1 H9B 3.2708 no . .
Si1 H14B 3.0909 no . .
Si1 H16C 3.5705 no . .
Si2 H8A 3.1541 no . .
Si2 H8B 2.7419 no . .
Si2 H13C 3.1382 no . .
Si3 H1 2.92(6) no . .
Si3 H9A 3.1928 no . .
Si3 H9B 2.7464 no . .
Si3 H20B 3.3807 no . .
Si3 H22B 3.1556 no . .
Si4 H8B 3.3069 no . .
Si4 H9A 2.7755 no . .
Si4 H18B 3.0925 no . .
O1 H12B 2.8747 no . .
O1 H12C 2.8714 no . .
O1 H14A 3.3471 no . .
O1 H24 2.9411 no . .
O2 H15B 3.5632 no . .
O2 H15C 2.9636 no . .
O2 H20A 3.4535 no . .
O2 H20C 2.2411 no . .
O2 H21A 2.6544 no . .
O2 H34 3.3663 no . .
O3 H17C 2.6912 no . .
O3 H18A 2.4406 no . .
O3 H28 3.4642 no . .
O3 H40 2.5444 no . .
O4 H12B 2.8438 no . .
O4 H12C 3.5369 no . .
O4 H14A 1.9881 no . .
O4 H14B 3.3003 no . .
O4 H14C 3.5180 no . .
O4 H24 3.4291 no . .
O4 H34 3.1113 no . .
O5 H15B 3.2267 no . .
O5 H15C 2.4908 no . .
O5 H20C 2.7346 no . .
O5 H21A 2.6505 no . .
O5 H34 2.8967 no . .
O6 H1 3.31(6) no . .
O6 H17C 2.6529 no . .
O6 H28 3.4920 no . .
C1 H1 3.21(6) no . .
C1 H12B 3.1870 no . .
C1 H12C 2.9723 no . .
C1 H14A 3.3134 no . .
C1 H24 3.4307 no . .
C2 H15C 2.7978 no . .
C2 H20C 2.3245 no . .
C2 H21A 2.9638 no . .
C2 H34 3.2023 no . .
C2 H40 3.5735 no . .
C3 H1 3.26(6) no . .
C3 H17C 3.0069 no . .
C3 H18A 2.9275 no . .
C3 H20C 3.3926 no . .
C3 H40 2.5673 no . .
C4 H12B 3.1105 no . .
C4 H12C 3.3769 no . .
C4 H14A 2.4232 no . .
C4 H15C 3.1592 no . .
C4 H34 2.9438 no . .
C5 H15B 3.3387 no . .
C5 H15C 2.3157 no . .
C5 H20C 2.8680 no . .
C5 H21A 3.0132 no . .
C5 H34 2.6990 no . .
C6 H1 2.88(6) no . .
C6 H12C 3.5273 no . .
C6 H17C 3.0324 no . .
C6 H40 3.5165 no . .
C7 H9A 3.3521 no . .
C7 H9B 2.8296 no . .
C7 H11A 3.3574 no . .
C7 H11B 3.2986 no . .
C7 H12B 3.2815 no . .
C7 H12C 3.3447 no . .
C7 H13B 3.2766 no . .
C7 H13C 3.3435 no . .
C7 H14A 3.4048 no . .
C7 H14B 3.2958 no . .
C7 H15B 3.3375 no . .
C7 H15C 3.4243 no . .
C7 H16A 3.1833 no . .
C7 H16C 3.2280 no . .
C8 H1 3.34(6) no . .
C8 H11B 3.0693 no . .
C8 H13B 3.4232 no . .
C8 H15B 3.4974 no . .
C8 H16A 2.8083 no . .
C8 H16C 3.3386 no . .
C8 H21B 2.9568 no . .
C9 H1 3.05(6) no . .
C9 H11A 3.2443 no . .
C9 H11B 2.9996 no . .
C9 H17B 3.5723 no . .
C9 H19A 3.2428 no . .
C9 H19B 2.6859 no . .
C9 H21B 3.2116 no . .
C9 H22A 3.0693 no . .
C10 H8A 3.3846 no . .
C10 H8B 2.8515 no . .
C10 H17B 3.2851 no . .
C10 H17C 3.4141 no . .
C10 H18A 3.4266 no . .
C10 H18B 3.3091 no . .
C10 H19A 3.2903 no . .
C10 H19B 3.1685 no . .
C10 H20B 3.3352 no . .
C10 H20C 3.4417 no . .
C10 H21A 3.4170 no . .
C10 H21B 3.2952 no . .
C10 H22A 3.2285 no . .
C10 H22B 3.2109 no . .
C11 H1 2.87(6) no . .
C11 H8A 3.1611 no . .
C11 H9B 2.6372 no . .
C11 H12A 3.1271 no . .
C11 H12C 3.1381 no . .
C11 H13A 3.0179 no . .
C11 H13B 3.1205 no . .
C11 H17B 2.9397 no . .
C12 H1 2.81(6) no . .
C12 H11A 3.1388 no . .
C12 H11C 3.1284 no . .
C12 H13A 3.1767 no . .
C12 H13C 3.1778 no . .
C12 H14A 3.4513 no . .
C12 H14B 3.0148 no . .
C13 H8A 3.2162 no . .
C13 H11B 3.1043 no . .
C13 H11C 3.0249 no . .
C13 H12A 3.1117 no . .
C13 H12B 3.2370 no . .
C13 H14B 2.9370 no . .
C13 H16C 2.6920 no . .
C14 H12B 2.8174 no . .
C14 H13C 2.9364 no . .
C14 H15A 3.0815 no . .
C14 H15C 3.1082 no . .
C14 H16B 3.1901 no . .
C14 H16C 3.2306 no . .
C15 H8B 3.2601 no . .
C15 H14A 3.0997 no . .
C15 H14C 3.0858 no . .
C15 H16A 3.1054 no . .
C15 H16B 3.0144 no . .
C15 H21A 2.8493 no . .
C15 H21B 3.5243 no . .
C15 H34 3.5955 no . .
C16 H8A 3.0008 no . .
C16 H8B 2.9052 no . .
C16 H13B 3.1266 no . .
C16 H13C 3.0784 no . .
C16 H14B 3.2747 no . .
C16 H14C 3.1412 no . .
C16 H15A 3.0307 no . .
C16 H15B 3.0831 no . .
C17 H1 2.45(6) no . .
C17 H9B 3.3807 no . .
C17 H11A 2.9101 no . .
C17 H18A 3.0577 no . .
C17 H18C 3.0444 no . .
C17 H19B 3.1154 no . .
C17 H19C 2.9727 no . .
C18 H17A 3.0460 no . .
C18 H17C 3.0663 no . .
C18 H19A 3.2292 no . .
C18 H19C 3.2249 no . .
C18 H20B 2.4571 no . .
C18 H22B 3.2116 no . .
C19 H9A 2.9993 no . .
C19 H9B 2.6873 no . .
C19 H17A 2.9903 no . .
C19 H17B 3.0609 no . .
C19 H18B 3.2942 no . .
C19 H18C 3.1290 no . .
C19 H22A 3.5660 no . .
C19 H22B 3.0181 no . .
C20 H18A 3.1452 no . .
C20 H18B 2.7075 no . .
C20 H21A 3.1733 no . .
C20 H21C 3.1734 no . .
C20 H22B 3.2211 no . .
C20 H22C 3.1356 no . .
C21 H8B 2.7989 no . .
C21 H9A 3.4214 no . .
C21 H15B 2.7640 no . .
C21 H20A 3.1732 no . .
C21 H20C 3.1730 no . .
C21 H22A 3.1493 no . .
C21 H22C 3.1410 no . .
C22 H9A 2.7931 no . .
C22 H18B 3.1776 no . .
C22 H19A 2.9277 no . .
C22 H20A 3.1226 no . .
C22 H20B 3.2323 no . .
C22 H21B 3.1931 no . .
C22 H21C 3.0973 no . .
C23 H25 3.2936 no . .
C23 H27 3.2760 no . .
C23 H30 3.3178 no . .
C24 H26 3.2687 no . .
C24 H28 3.2717 no . .
C24 H30 3.5180 no . .
C25 H27 3.2351 no . .
C26 H24 3.2641 no . .
C26 H28 3.2630 no . .
C27 H25 3.2384 no . .
C28 H24 3.2667 no . .
C28 H26 3.2659 no . .
C29 H24 3.2559 no . .
C29 H31 3.2741 no . .
C29 H33 3.2771 no . .
C29 H36 3.0617 no . .
C30 H24 3.4670 no . .
C30 H32 3.2515 no . .
C30 H34 3.2488 no . .
C30 H36 3.0042 no . .
C31 H33 3.2314 no . .
C32 H30 3.2445 no . .
C32 H34 3.2443 no . .
C33 H31 3.2323 no . .
C34 H30 3.2494 no . .
C34 H32 3.2497 no . .
C35 H28 3.1966 no . .
C35 H37 3.2558 no . .
C35 H39 3.2810 no . .
C36 H30 3.5402 no . .
C36 H38 3.2456 no . .
C36 H40 3.2484 no . .
C37 H39 3.2165 no . .
C38 H36 3.2296 no . .
C38 H40 3.2721 no . .
C39 H37 3.2230 no . .
C40 H20C 3.4199 no . .
C40 H28 3.2723 no . .
C40 H36 3.2501 no . .
C40 H38 3.2747 no . .
H1 H9B 2.8771 no . .
H1 H11A 2.3094 no . .
H1 H11B 3.4246 no . .
H1 H12A 3.5618 no . .
H1 H12B 3.3474 no . .
H1 H12C 2.2336 no . .
H1 H17A 3.4077 no . .
H1 H17B 2.1413 no . .
H1 H17C 2.2705 no . .
H8A H9A 2.4362 no . .
H8A H9B 2.2728 no . .
H8A H11B 2.6528 no . .
H8A H13B 2.7142 no . .
H8A H16A 2.6363 no . .
H8A H16C 2.9255 no . .
H8B H9A 2.2720 no . .
H8B H9B 2.8414 no . .
H8B H15B 2.7890 no . .
H8B H16A 2.3522 no . .
H8B H16C 3.3349 no . .
H8B H21A 2.9639 no . .
H8B H21B 2.1075 no . .
H9A H11B 3.5993 no . .
H9A H19A 2.8838 no . .
H9A H19B 2.6595 no . .
H9A H21B 2.9783 no . .
H9A H22A 2.2509 no . .
H9A H22B 3.1119 no . .
H9B H11A 2.4492 no . .
H9B H11B 2.2138 no . .
H9B H11C 3.5629 no . .
H9B H17B 2.9364 no . .
H9B H19A 3.0980 no . .
H9B H19B 2.0807 no . .
H9B H19C 3.5114 no . .
H11A H12A 3.3685 no . .
H11A H12C 2.9759 no . .
H11A H17A 3.5176 no . .
H11A H17B 1.9662 no . .
H11A H17C 3.3380 no . .
H11A H19B 3.3495 no . .
H11B H13A 3.2761 no . .
H11B H13B 2.9743 no . .
H11B H17B 3.3544 no . .
H11B H19B 3.4337 no . .
H11C H12A 2.9534 no . .
H11C H12C 3.3694 no . .
H11C H13A 2.7839 no . .
H11C H13B 3.3089 no . .
H11C H17B 3.4678 no . .
H12A H13A 2.9531 no . .
H12A H13C 3.3255 no . .
H12A H14B 3.5048 no . .
H12B H13A 3.5006 no . .
H12B H13C 3.0856 no . .
H12B H14A 2.6133 no . .
H12B H14B 2.3040 no . .
H12C H17B 3.5662 no . .
H13A H14B 3.5391 no . .
H13A H16C 3.5689 no . .
H13B H14B 3.5807 no . .
H13B H16A 3.4557 no . .
H13B H16C 2.2988 no . .
H13C H14B 2.1830 no . .
H13C H14C 3.4139 no . .
H13C H16C 2.3589 no . .
H14A H15A 3.3153 no . .
H14A H15C 2.9353 no . .
H14A H34 3.5981 no . .
H14B H16B 3.5170 no . .
H14B H16C 3.1525 no . .
H14C H15A 2.8927 no . .
H14C H15C 3.3334 no . .
H14C H16B 2.9698 no . .
H14C H16C 3.3851 no . .
H15A H16A 3.3093 no . .
H15A H16B 2.7922 no . .
H15A H21A 3.5799 no . .
H15B H16A 2.9421 no . .
H15B H16B 3.2555 no . .
H15B H21A 2.0747 no . .
H15B H21B 2.6314 no . .
H15B H21C 3.3836 no . .
H15C H21A 2.8521 no . .
H15C H34 2.7204 no . .
H17A H18A 3.2822 no . .
H17A H18C 2.8537 no . .
H17A H19B 3.3045 no . .
H17A H19C 2.7249 no . .
H17B H19B 2.9475 no . .
H17B H19C 3.2023 no . .
H17C H18A 2.8890 no . .
H17C H18C 3.2921 no . .
H18A H20B 2.3177 no . .
H18A H20C 3.3898 no . .
H18A H40 3.5082 no . .
H18B H19A 3.1642 no . .
H18B H19C 3.5732 no . .
H18B H20A 3.2433 no . .
H18B H20B 1.8935 no . .
H18B H20C 3.3838 no . .
H18B H22B 2.5313 no . .
H18C H19A 3.3470 no . .
H18C H19C 2.9869 no . .
H18C H20B 3.3047 no . .
H19A H22A 2.8544 no . .
H19A H22B 2.2698 no . .
H20A H21A 3.4062 no . .
H20A H21C 3.0069 no . .
H20A H22B 3.3938 no . .
H20A H22C 2.9116 no . .
H20B H22B 3.1160 no . .
H20B H22C 3.4276 no . .
H20B H40 3.5206 no . .
H20C H21A 3.0066 no . .
H20C H21C 3.4061 no . .
H20C H40 3.2365 no . .
H21B H22A 3.0265 no . .
H21B H22C 3.4344 no . .
H21C H22A 3.3125 no . .
H21C H22C 2.9176 no . .
H24 H25 2.3550 no . .
H24 H30 3.3567 no . .
H25 H26 2.3440 no . .
H26 H27 2.2891 no . .
H27 H28 2.3514 no . .
H28 H40 3.0432 no . .
H30 H31 2.3240 no . .
H30 H36 2.8353 no . .
H31 H32 2.3236 no . .
H32 H33 2.3229 no . .
H33 H34 2.3196 no . .
H36 H37 2.3038 no . .
H37 H38 2.3067 no . .
H38 H39 2.3517 no . .
H39 H40 2.3133 no . .
O1 H11A 3.3683 no . 2_457
O1 H14B 3.5467 no . 2_557
O1 H14C 2.8859 no . 2_557
O1 H17A 2.9738 no . 2_457
O1 H17B 2.7845 no . 2_457
O1 H17C 3.5253 no . 2_457
O2 H18B 2.7677 no . 2_447
O2 H20A 3.2928 no . 2_447
O2 H20B 3.1076 no . 2_447
O2 H22B 2.8918 no . 2_447
O2 H22C 3.1485 no . 2_447
O3 H32 3.4756 no . 1_655
O3 H33 2.9386 no . 1_655
O4 H11A 3.0104 no . 2_457
O4 H11C 3.3298 no . 2_457
O4 H12A 3.5350 no . 2_457
O4 H12C 3.2387 no . 2_457
O4 H17B 2.9281 no . 2_457
O4 H17C 3.4870 no . 2_457
O5 H18B 3.0133 no . 2_447
O5 H20A 2.9497 no . 2_447
O5 H20B 3.0152 no . 2_447
O5 H22B 2.9909 no . 2_447
O5 H22C 2.9726 no . 2_447
O6 H12B 3.2315 no . 2_557
O6 H13C 2.9593 no . 2_557
O6 H14B 2.4893 no . 2_557
O6 H14C 3.4623 no . 2_557
C1 H14C 3.5766 no . 2_557
C6 H14B 3.2942 no . 2_557
C11 H24 3.1034 no . 2_557
C11 H37 3.3046 no . 4_555
C12 H14A 3.5214 no . 2_557
C12 H14C 3.4928 no . 2_557
C12 H17A 3.2429 no . 2_457
C12 H17C 3.2148 no . 2_457
C13 H27 3.3527 no . 2_457
C13 H38 3.5631 no . 4_555
C14 H12C 3.1644 no . 2_457
C14 H17A 3.4217 no . 1_455
C15 H18C 3.3707 no . 1_455
C15 H19C 3.3747 no . 1_455
C15 H20A 3.4152 no . 2_447
C16 H19C 3.2825 no . 1_455
C16 H31 3.1619 no . 4_455
C16 H38 3.5094 no . 2_447
C17 H12A 3.5263 no . 2_557
C17 H12B 3.0656 no . 2_557
C17 H14C 3.4351 no . 1_655
C18 H15A 3.4203 no . 1_655
C18 H20A 3.4138 no . 2_547
C18 H21C 3.4893 no . 2_547
C18 H33 3.4595 no . 1_655
C19 H15A 3.3578 no . 1_655
C19 H16B 3.2675 no . 1_655
C19 H30 3.3525 no . 4_555
C19 H31 3.2033 no . 4_555
C19 H37 3.5075 no . 2_547
C20 H18C 3.5452 no . 2_447
C21 H26 3.5508 no . 4_555
C21 H39 3.0455 no . 2_447
C22 H36 3.2160 no . 2_547
C24 H11C 3.5240 no . 2_457
C24 H22A 3.5897 no . 4_554
C25 H16C 3.5988 no . 2_557
C25 H22A 3.0045 no . 4_554
C25 H36 3.5986 no . 3_556
C26 H13C 3.5064 no . 2_557
C26 H16C 3.1696 no . 2_557
C26 H21B 3.1675 no . 4_554
C26 H22A 3.1435 no . 4_554
C27 H8B 3.1643 no . 4_554
C27 H9A 3.5312 no . 4_554
C27 H13A 3.4930 no . 2_557
C27 H13B 3.4405 no . 2_557
C27 H13C 3.1938 no . 2_557
C27 H21B 3.1024 no . 4_554
C27 H39 3.4131 no . 3_656
C28 H8A 3.2823 no . 4_554
C28 H8B 3.4497 no . 4_554
C28 H9A 3.5109 no . 4_554
C28 H13C 3.5704 no . 2_557
C29 H11C 3.4961 no . 2_457
C29 H22C 3.2735 no . 2_447
C30 H19B 3.3191 no . 4_554
C30 H25 3.2971 no . 3_546
C30 H37 3.2602 no . 3_556
C31 H13A 3.5918 no . 2_457
C31 H16B 3.4108 no . 4_454
C31 H19B 3.4449 no . 4_554
C31 H25 3.0419 no . 3_546
C31 H26 3.5125 no . 3_546
C31 H37 3.2371 no . 3_556
C31 H38 3.1061 no . 3_556
C32 H13A 3.0855 no . 2_457
C32 H26 3.2839 no . 3_546
C33 H12A 3.0377 no . 2_457
C33 H13A 3.4726 no . 2_457
C33 H22C 3.3095 no . 2_447
C34 H11C 3.5596 no . 2_457
C34 H12A 3.3352 no . 2_457
C34 H22C 2.9779 no . 2_447
C36 H11B 3.0533 no . 4_554
C36 H22A 3.4404 no . 2_447
C36 H22B 3.0899 no . 2_447
C36 H22C 3.4780 no . 2_447
C37 H11B 3.0463 no . 4_554
C37 H11C 3.3191 no . 4_554
C37 H13A 3.5591 no . 4_554
C37 H13B 3.3692 no . 4_554
C37 H19A 2.8613 no . 2_447
C37 H22B 3.2959 no . 2_447
C37 H31 3.5833 no . 3_546
C38 H13A 3.2549 no . 4_554
C38 H13B 3.0629 no . 4_554
C38 H19A 3.1154 no . 2_447
C38 H19C 3.5549 no . 2_447
C38 H27 3.2476 no . 3_646
C38 H31 3.3065 no . 3_546
C39 H13B 3.3268 no . 4_554
C39 H15B 3.5885 no . 2_547
C39 H21B 3.5424 no . 2_547
C39 H27 3.1740 no . 3_646
H8A C28 3.2823 no . 4_555
H8A H28 2.9841 no . 4_555
H8B C27 3.1643 no . 4_555
H8B C28 3.4497 no . 4_555
H8B H27 2.9267 no . 4_555
H8B H28 3.4345 no . 4_555
H9A C27 3.5312 no . 4_555
H9A C28 3.5109 no . 4_555
H9A H30 3.3673 no . 4_555
H9B H30 3.3533 no . 4_555
H11A O1 3.3683 no . 2_557
H11A O4 3.0104 no . 2_557
H11A H24 3.0057 no . 2_557
H11B C36 3.0533 no . 4_555
H11B C37 3.0463 no . 4_555
H11B H24 3.2269 no . 2_557
H11B H36 2.9352 no . 4_555
H11B H37 2.9191 no . 4_555
H11C O4 3.3298 no . 2_557
H11C C24 3.5240 no . 2_557
H11C C29 3.4961 no . 2_557
H11C C34 3.5596 no . 2_557
H11C C37 3.3191 no . 4_555
H11C H24 2.5878 no . 2_557
H11C H37 2.8006 no . 4_555
H12A O4 3.5350 no . 2_557
H12A C17 3.5263 no . 2_457
H12A C33 3.0377 no . 2_557
H12A C34 3.3352 no . 2_557
H12A H14A 3.3976 no . 2_557
H12A H14C 3.4979 no . 2_557
H12A H17A 3.0661 no . 2_457
H12A H17C 3.0718 no . 2_457
H12A H33 2.7578 no . 2_557
H12A H34 3.2944 no . 2_557
H12B O6 3.2315 no . 2_457
H12B C17 3.0656 no . 2_457
H12B H17A 2.8817 no . 2_457
H12B H17B 3.3084 no . 2_457
H12B H17C 2.5459 no . 2_457
H12C O4 3.2387 no . 2_557
H12C C14 3.1644 no . 2_557
H12C H14A 2.7757 no . 2_557
H12C H14B 3.4296 no . 2_557
H12C H14C 2.8142 no . 2_557
H12C H17A 3.2431 no . 2_457
H13A C27 3.4930 no . 2_457
H13A C31 3.5918 no . 2_557
H13A C32 3.0855 no . 2_557
H13A C33 3.4726 no . 2_557
H13A C37 3.5591 no . 4_555
H13A C38 3.2549 no . 4_555
H13A H27 3.1262 no . 2_457
H13A H32 2.9911 no . 2_557
H13A H37 3.5243 no . 4_555
H13A H38 2.9920 no . 4_555
H13B C27 3.4405 no . 2_457
H13B C37 3.3692 no . 4_555
H13B C38 3.0629 no . 4_555
H13B C39 3.3268 no . 4_555
H13B H26 3.5131 no . 2_457
H13B H27 3.1237 no . 2_457
H13B H38 3.2198 no . 4_555
H13C O6 2.9593 no . 2_457
H13C C26 3.5064 no . 2_457
H13C C27 3.1938 no . 2_457
H13C C28 3.5704 no . 2_457
H13C H27 3.2438 no . 2_457
H14A C12 3.5214 no . 2_457
H14A H12A 3.3976 no . 2_457
H14A H12C 2.7757 no . 2_457
H14B O1 3.5467 no . 2_457
H14B O6 2.4893 no . 2_457
H14B C6 3.2942 no . 2_457
H14B H12C 3.4296 no . 2_457
H14B H17C 3.4645 no . 2_457
H14C O1 2.8859 no . 2_457
H14C O6 3.4623 no . 2_457
H14C C1 3.5766 no . 2_457
H14C C12 3.4928 no . 2_457
H14C C17 3.4351 no . 1_455
H14C H12A 3.4979 no . 2_457
H14C H12C 2.8142 no . 2_457
H14C H17A 2.5030 no . 1_455
H14C H19C 3.5940 no . 1_455
H15A C18 3.4203 no . 1_455
H15A C19 3.3578 no . 1_455
H15A H17A 3.1351 no . 1_455
H15A H18C 2.5448 no . 1_455
H15A H19C 2.5263 no . 1_455
H15A H20A 3.2476 no . 2_447
H15B C39 3.5885 no . 2_447
H15B H20A 3.2757 no . 2_447
H15B H39 3.0070 no . 2_447
H15C H18C 3.4267 no . 1_455
H15C H20A 3.1497 no . 2_447
H16A H27 2.9618 no . 4_555
H16A H28 3.2995 no . 4_555
H16A H31 3.0983 no . 4_455
H16A H32 3.4074 no . 4_455
H16A H38 2.9205 no . 2_447
H16B C19 3.2675 no . 1_455
H16B C31 3.4108 no . 4_455
H16B H19B 3.3881 no . 1_455
H16B H19C 2.3935 no . 1_455
H16B H25 3.4186 no . 2_457
H16B H31 2.5305 no . 4_455
H16B H38 3.1966 no . 2_447
H16C C25 3.5988 no . 2_457
H16C C26 3.1696 no . 2_457
H16C H26 2.9492 no . 2_457
H16C H31 3.3991 no . 4_455
H17A O1 2.9738 no . 2_557
H17A C12 3.2429 no . 2_557
H17A C14 3.4217 no . 1_655
H17A H12A 3.0661 no . 2_557
H17A H12B 2.8817 no . 2_557
H17A H12C 3.2431 no . 2_557
H17A H14C 2.5030 no . 1_655
H17A H15A 3.1351 no . 1_655
H17B O1 2.7845 no . 2_557
H17B O4 2.9281 no . 2_557
H17B H12B 3.3084 no . 2_557
H17C O1 3.5253 no . 2_557
H17C O4 3.4870 no . 2_557
H17C C12 3.2148 no . 2_557
H17C H12A 3.0718 no . 2_557
H17C H12B 2.5459 no . 2_557
H17C H14B 3.4645 no . 2_557
H18A H21C 3.1122 no . 2_547
H18A H33 2.8728 no . 1_655
H18B O2 2.7677 no . 2_547
H18B O5 3.0133 no . 2_547
H18B H20A 3.2732 no . 2_547
H18B H20C 3.3457 no . 2_547
H18B H21A 3.3675 no . 2_547
H18B H21C 3.2952 no . 2_547
H18C C15 3.3707 no . 1_655
H18C C20 3.5452 no . 2_547
H18C H15A 2.5448 no . 1_655
H18C H15C 3.4267 no . 1_655
H18C H20A 2.7463 no . 2_547
H18C H20C 3.5275 no . 2_547
H18C H21C 3.4926 no . 2_547
H18C H33 3.1431 no . 1_655
H19A C37 2.8613 no . 2_547
H19A C38 3.1154 no . 2_547
H19A H30 3.2906 no . 4_555
H19A H31 3.2443 no . 4_555
H19A H37 2.6947 no . 2_547
H19A H38 3.1504 no . 2_547
H19B C30 3.3191 no . 4_555
H19B C31 3.4449 no . 4_555
H19B H16B 3.3881 no . 1_655
H19B H25 3.5494 no . 2_557
H19B H30 2.6139 no . 4_555
H19B H31 2.8814 no . 4_555
H19C C15 3.3747 no . 1_655
H19C C16 3.2825 no . 1_655
H19C C38 3.5549 no . 2_547
H19C H14C 3.5940 no . 1_655
H19C H15A 2.5263 no . 1_655
H19C H16B 2.3935 no . 1_655
H19C H31 2.9542 no . 4_555
H19C H38 3.2316 no . 2_547
H20A O2 3.2928 no . 2_547
H20A O5 2.9497 no . 2_547
H20A C15 3.4152 no . 2_547
H20A C18 3.4138 no . 2_447
H20A H15A 3.2476 no . 2_547
H20A H15B 3.2757 no . 2_547
H20A H15C 3.1497 no . 2_547
H20A H18B 3.2732 no . 2_447
H20A H18C 2.7463 no . 2_447
H20B O2 3.1076 no . 2_547
H20B O5 3.0152 no . 2_547
H20B H21A 3.1057 no . 2_547
H20B H21C 3.3943 no . 2_547
H20C H18B 3.3457 no . 2_447
H20C H18C 3.5275 no . 2_447
H21A H18B 3.3675 no . 2_447
H21A H20B 3.1057 no . 2_447
H21A H39 3.1384 no . 2_447
H21B C26 3.1675 no . 4_555
H21B C27 3.1024 no . 4_555
H21B C39 3.5424 no . 2_447
H21B H26 2.9583 no . 4_555
H21B H27 2.8263 no . 4_555
H21B H39 2.5944 no . 2_447
H21C C18 3.4893 no . 2_447
H21C H18A 3.1122 no . 2_447
H21C H18B 3.2952 no . 2_447
H21C H18C 3.4926 no . 2_447
H21C H20B 3.3943 no . 2_447
H21C H26 3.2907 no . 4_555
H21C H33 3.3892 no . 2_547
H21C H39 2.9105 no . 2_447
H22A C24 3.5897 no . 4_555
H22A C25 3.0045 no . 4_555
H22A C26 3.1435 no . 4_555
H22A C36 3.4404 no . 2_547
H22A H25 3.0664 no . 4_555
H22A H26 3.2950 no . 4_555
H22A H36 3.0101 no . 2_547
H22A H37 3.3524 no . 2_547
H22B O2 2.8918 no . 2_547
H22B O5 2.9909 no . 2_547
H22B C36 3.0899 no . 2_547
H22B C37 3.2959 no . 2_547
H22B H36 3.0504 no . 2_547
H22B H37 3.3984 no . 2_547
H22C O2 3.1485 no . 2_547
H22C O5 2.9726 no . 2_547
H22C C29 3.2735 no . 2_547
H22C C33 3.3095 no . 2_547
H22C C34 2.9779 no . 2_547
H22C C36 3.4780 no . 2_547
H22C H34 3.1190 no . 2_547
H22C H36 3.0398 no . 2_547
H24 C11 3.1034 no . 2_457
H24 H11A 3.0057 no . 2_457
H24 H11B 3.2269 no . 2_457
H24 H11C 2.5878 no . 2_457
H24 H37 3.2044 no . 3_556
H25 C30 3.2971 no . 3_556
H25 C31 3.0419 no . 3_556
H25 H16B 3.4186 no . 2_557
H25 H19B 3.5494 no . 2_457
H25 H22A 3.0664 no . 4_554
H25 H30 3.3452 no . 3_556
H25 H31 2.9313 no . 3_556
H25 H36 2.9479 no . 3_556
H26 C21 3.5508 no . 4_554
H26 C31 3.5125 no . 3_556
H26 C32 3.2839 no . 3_556
H26 H13B 3.5131 no . 2_557
H26 H16C 2.9492 no . 2_557
H26 H21B 2.9583 no . 4_554
H26 H21C 3.2907 no . 4_554
H26 H22A 3.2950 no . 4_554
H26 H31 3.5127 no . 3_556
H26 H32 3.0955 no . 3_556
H26 H39 3.0784 no . 3_656
H27 C13 3.3527 no . 2_557
H27 C38 3.2476 no . 3_656
H27 C39 3.1740 no . 3_656
H27 H8B 2.9267 no . 4_554
H27 H13A 3.1262 no . 2_557
H27 H13B 3.1237 no . 2_557
H27 H13C 3.2438 no . 2_557
H27 H16A 2.9618 no . 4_554
H27 H21B 2.8263 no . 4_554
H27 H38 2.8183 no . 3_656
H27 H39 2.6630 no . 3_656
H28 H8A 2.9841 no . 4_554
H28 H8B 3.4345 no . 4_554
H28 H16A 3.2995 no . 4_554
H28 H32 3.2450 no . 1_655
H30 C19 3.3525 no . 4_554
H30 H9A 3.3673 no . 4_554
H30 H9B 3.3533 no . 4_554
H30 H19A 3.2906 no . 4_554
H30 H19B 2.6139 no . 4_554
H30 H25 3.3452 no . 3_546
H30 H37 3.1518 no . 3_556
H31 C16 3.1619 no . 4_454
H31 C19 3.2033 no . 4_554
H31 C37 3.5833 no . 3_556
H31 C38 3.3065 no . 3_556
H31 H16A 3.0983 no . 4_454
H31 H16B 2.5305 no . 4_454
H31 H16C 3.3991 no . 4_454
H31 H19A 3.2443 no . 4_554
H31 H19B 2.8814 no . 4_554
H31 H19C 2.9542 no . 4_554
H31 H25 2.9313 no . 3_546
H31 H26 3.5127 no . 3_546
H31 H37 3.0990 no . 3_556
H31 H38 2.5459 no . 3_556
H32 O3 3.4756 no . 1_455
H32 H13A 2.9911 no . 2_457
H32 H16A 3.4074 no . 4_454
H32 H26 3.0955 no . 3_546
H32 H28 3.2450 no . 1_455
H32 H38 3.5214 no . 3_556
H33 O3 2.9386 no . 1_455
H33 C18 3.4595 no . 1_455
H33 H12A 2.7578 no . 2_457
H33 H18A 2.8728 no . 1_455
H33 H18C 3.1431 no . 1_455
H33 H21C 3.3892 no . 2_447
H34 H12A 3.2944 no . 2_457
H34 H22C 3.1190 no . 2_447
H36 C22 3.2160 no . 2_447
H36 C25 3.5986 no . 3_546
H36 H11B 2.9352 no . 4_554
H36 H22A 3.0101 no . 2_447
H36 H22B 3.0504 no . 2_447
H36 H22C 3.0398 no . 2_447
H36 H25 2.9479 no . 3_546
H37 C11 3.3046 no . 4_554
H37 C19 3.5075 no . 2_447
H37 C30 3.2602 no . 3_546
H37 C31 3.2371 no . 3_546
H37 H11B 2.9191 no . 4_554
H37 H11C 2.8006 no . 4_554
H37 H13A 3.5243 no . 4_554
H37 H19A 2.6947 no . 2_447
H37 H22A 3.3524 no . 2_447
H37 H22B 3.3984 no . 2_447
H37 H24 3.2044 no . 3_546
H37 H30 3.1518 no . 3_546
H37 H31 3.0990 no . 3_546
H38 C13 3.5631 no . 4_554
H38 C16 3.5094 no . 2_547
H38 C31 3.1061 no . 3_546
H38 H13A 2.9920 no . 4_554
H38 H13B 3.2198 no . 4_554
H38 H16A 2.9205 no . 2_547
H38 H16B 3.1966 no . 2_547
H38 H19A 3.1504 no . 2_447
H38 H19C 3.2316 no . 2_447
H38 H27 2.8183 no . 3_646
H38 H31 2.5459 no . 3_546
H38 H32 3.5214 no . 3_546
H39 C21 3.0455 no . 2_547
H39 C27 3.4131 no . 3_646
H39 H15B 3.0070 no . 2_547
H39 H21A 3.1384 no . 2_547
H39 H21B 2.5944 no . 2_547
H39 H21C 2.9105 no . 2_547
H39 H26 3.0784 no . 3_646
H39 H27 2.6630 no . 3_646

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
