# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1435730'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H41 Fe N2 O4 P Si3'
_chemical_formula_weight         604.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   11.16410(10)
_cell_length_b                   16.63080(10)
_cell_length_c                   17.55870(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7870(10)
_cell_angle_gamma                90.00
_cell_volume                     3248.72(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12230
_cell_measurement_theta_min      3.6610
_cell_measurement_theta_max      73.4450

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    5.495
_exptl_absorpt_correction_T_min  0.05347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20579
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         67.49
_reflns_number_total             5845
_reflns_number_gt                5375
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0479P)²+1.0416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5845
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.89602(2) 0.150377(17) 0.228639(16) 0.02896(9) Uani 1 1 d . . .
P1 P 0.80181(4) 0.27412(2) 0.40165(2) 0.02172(10) Uani 1 1 d . . .
Si1 Si 0.94530(4) 0.23341(3) 0.32957(2) 0.01998(10) Uani 1 1 d . . .
Si2 Si 0.67895(4) 0.17335(3) 0.43165(3) 0.02856(12) Uani 1 1 d . . .
Si3 Si 0.86907(4) 0.32894(3) 0.51500(3) 0.02637(11) Uani 1 1 d . . .
N1 N 1.09701(12) 0.22589(8) 0.37907(8) 0.0229(3) Uani 1 1 d . A .
N2 N 1.03227(12) 0.32448(8) 0.30893(8) 0.0226(3) Uani 1 1 d . A .
O2 O 0.68402(14) 0.25182(11) 0.19339(9) 0.0535(4) Uani 1 1 d . . .
C12 C 1.01370(16) 0.39879(10) 0.26191(10) 0.0280(4) Uani 1 1 d . . .
O4 O 1.13962(14) 0.18508(11) 0.18872(9) 0.0517(4) Uani 1 1 d . . .
C25 C 1.04341(19) 0.17228(12) 0.20470(11) 0.0368(4) Uani 1 1 d . . .
O3 O 0.87410(16) 0.00590(10) 0.32212(10) 0.0551(4) Uani 1 1 d . . .
C6 C 1.44157(18) 0.34057(13) 0.28959(13) 0.0416(5) Uani 1 1 d . A .
H6 H 1.4910 0.3260 0.2503 0.050 Uiso 1 1 calc R . .
C2 C 1.25526(14) 0.32821(10) 0.34815(10) 0.0245(3) Uani 1 1 d . A .
C1 C 1.13104(14) 0.29412(10) 0.34652(9) 0.0217(3) Uani 1 1 d . . .
C5 C 1.48297(16) 0.39490(12) 0.34442(12) 0.0372(4) Uani 1 1 d . . .
H5 H 1.5606 0.4179 0.3431 0.045 Uiso 1 1 calc R . .
C7 C 1.32805(17) 0.30664(12) 0.29106(11) 0.0354(4) Uani 1 1 d . . .
H7 H 1.3003 0.2688 0.2531 0.043 Uiso 1 1 calc R A .
C18 C 0.57288(17) 0.22001(13) 0.49576(13) 0.0401(5) Uani 1 1 d . . .
H18A H 0.5312 0.2652 0.4694 0.060 Uiso 1 1 calc R . .
H18B H 0.6180 0.2394 0.5424 0.060 Uiso 1 1 calc R . .
H18C H 0.5139 0.1799 0.5091 0.060 Uiso 1 1 calc R . .
C9 C 1.07697(17) 0.10831(12) 0.45634(13) 0.0406(5) Uani 1 1 d . A .
H9A H 1.0210 0.1398 0.4845 0.061 Uiso 1 1 calc R . .
H9B H 1.1189 0.0693 0.4909 0.061 Uiso 1 1 calc R . .
H9C H 1.0323 0.0798 0.4142 0.061 Uiso 1 1 calc R . .
C23 C 0.76827(18) 0.21312(13) 0.20958(11) 0.0385(5) Uani 1 1 d . . .
C3 C 1.29729(16) 0.38289(12) 0.40353(11) 0.0321(4) Uani 1 1 d . . .
H3 H 1.2482 0.3978 0.4429 0.039 Uiso 1 1 calc R A .
C16 C 0.59030(17) 0.13668(12) 0.34374(13) 0.0403(5) Uani 1 1 d . . .
H16A H 0.5314 0.0968 0.3578 0.060 Uiso 1 1 calc R . .
H16B H 0.6446 0.1119 0.3094 0.060 Uiso 1 1 calc R . .
H16C H 0.5483 0.1820 0.3178 0.060 Uiso 1 1 calc R . .
O1 O 0.84030(19) 0.06276(12) 0.08572(10) 0.0714(6) Uani 1 1 d . . .
C19 C 0.89118(18) 0.25681(13) 0.59644(11) 0.0380(4) Uani 1 1 d . . .
H19A H 0.9173 0.2862 0.6433 0.057 Uiso 1 1 calc R . .
H19B H 0.9526 0.2172 0.5857 0.057 Uiso 1 1 calc R . .
H19C H 0.8153 0.2291 0.6031 0.057 Uiso 1 1 calc R . .
C8 C 1.16759(16) 0.16393(11) 0.42467(12) 0.0330(4) Uani 1 1 d . . .
C20 C 0.75197(19) 0.40435(12) 0.53576(11) 0.0379(4) Uani 1 1 d . . .
H20A H 0.7692 0.4252 0.5877 0.057 Uiso 1 1 calc R . .
H20B H 0.6727 0.3786 0.5314 0.057 Uiso 1 1 calc R . .
H20C H 0.7526 0.4487 0.4991 0.057 Uiso 1 1 calc R . .
C24 C 0.88235(17) 0.06441(13) 0.28791(12) 0.0380(5) Uani 1 1 d . . .
C17 C 0.75068(19) 0.08458(12) 0.48234(14) 0.0433(5) Uani 1 1 d . . .
H17A H 0.6881 0.0480 0.4975 0.065 Uiso 1 1 calc R . .
H17B H 0.7998 0.1028 0.5279 0.065 Uiso 1 1 calc R . .
H17C H 0.8017 0.0564 0.4482 0.065 Uiso 1 1 calc R . .
C21 C 1.01455(19) 0.38255(14) 0.50739(12) 0.0443(5) Uani 1 1 d . . .
H21A H 1.0045 0.4232 0.4670 0.066 Uiso 1 1 calc R . .
H21B H 1.0762 0.3438 0.4951 0.066 Uiso 1 1 calc R . .
H21C H 1.0393 0.4088 0.5562 0.066 Uiso 1 1 calc R . .
C22 C 0.8617(2) 0.09670(14) 0.14200(13) 0.0456(5) Uani 1 1 d . . .
C4 C 1.41097(17) 0.41585(12) 0.40154(12) 0.0380(4) Uani 1 1 d . A .
H4 H 1.4396 0.4532 0.4398 0.046 Uiso 1 1 calc R . .
C10 C 1.2481(3) 0.11864(19) 0.37503(19) 0.0864(12) Uani 1 1 d . A .
H10A H 1.1996 0.0953 0.3314 0.130 Uiso 1 1 calc R . .
H10B H 1.2895 0.0756 0.4049 0.130 Uiso 1 1 calc R . .
H10C H 1.3076 0.1555 0.3564 0.130 Uiso 1 1 calc R . .
C11 C 1.2395(2) 0.20273(17) 0.49321(18) 0.0733(9) Uani 1 1 d . A .
H11A H 1.3018 0.2377 0.4750 0.110 Uiso 1 1 calc R . .
H11B H 1.2772 0.1606 0.5261 0.110 Uiso 1 1 calc R . .
H11C H 1.1854 0.2347 0.5223 0.110 Uiso 1 1 calc R . .
C15A C 0.8818(3) 0.4230(3) 0.2648(3) 0.0481(13) Uani 0.556(5) 1 d P A 1
H15A H 0.8299 0.3781 0.2469 0.072 Uiso 0.556(5) 1 calc PR A 1
H15B H 0.8644 0.4699 0.2318 0.072 Uiso 0.556(5) 1 calc PR A 1
H15C H 0.8666 0.4365 0.3174 0.072 Uiso 0.556(5) 1 calc PR A 1
C13A C 1.0416(5) 0.3804(3) 0.1811(2) 0.0507(12) Uani 0.556(5) 1 d P A 1
H13A H 1.1257 0.3637 0.1809 0.076 Uiso 0.556(5) 1 calc PR A 1
H13B H 1.0280 0.4286 0.1494 0.076 Uiso 0.556(5) 1 calc PR A 1
H13C H 0.9891 0.3370 0.1604 0.076 Uiso 0.556(5) 1 calc PR A 1
C14A C 1.0902(4) 0.4707(2) 0.2935(2) 0.0375(10) Uani 0.556(5) 1 d P A 1
H14A H 1.0817 0.4765 0.3484 0.056 Uiso 0.556(5) 1 calc PR A 1
H14B H 1.0626 0.5199 0.2669 0.056 Uiso 0.556(5) 1 calc PR A 1
H14C H 1.1748 0.4612 0.2854 0.056 Uiso 0.556(5) 1 calc PR A 1
C15B C 0.8956(4) 0.3879(3) 0.2120(3) 0.0389(13) Uani 0.444(5) 1 d P A 2
H15D H 0.9023 0.3413 0.1784 0.058 Uiso 0.444(5) 1 calc PR A 2
H15E H 0.8792 0.4362 0.1810 0.058 Uiso 0.444(5) 1 calc PR A 2
H15F H 0.8299 0.3791 0.2447 0.058 Uiso 0.444(5) 1 calc PR A 2
C14B C 1.0039(5) 0.4680(3) 0.3152(3) 0.0439(14) Uani 0.444(5) 1 d P A 2
H14D H 0.9367 0.4588 0.3467 0.066 Uiso 0.444(5) 1 calc PR A 2
H14E H 0.9897 0.5176 0.2857 0.066 Uiso 0.444(5) 1 calc PR A 2
H14F H 1.0787 0.4730 0.3483 0.066 Uiso 0.444(5) 1 calc PR A 2
C13B C 1.1147(5) 0.4120(3) 0.2083(3) 0.0461(15) Uani 0.444(5) 1 d P A 2
H13D H 1.1895 0.4257 0.2387 0.069 Uiso 0.444(5) 1 calc PR A 2
H13E H 1.0923 0.4561 0.1728 0.069 Uiso 0.444(5) 1 calc PR A 2
H13F H 1.1264 0.3627 0.1793 0.069 Uiso 0.444(5) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C25 1.770(2) . ?
Fe1 C23 1.776(2) . ?
Fe1 C22 1.778(2) . ?
Fe1 C24 1.782(2) . ?
Fe1 Si1 2.2777(5) . ?
P1 Si1 2.2281(6) . ?
P1 Si2 2.2556(6) . ?
P1 Si3 2.2598(6) . ?
Si1 N1 1.8422(14) . ?
Si1 N2 1.8510(14) . ?
Si2 C16 1.865(2) . ?
Si2 C18 1.869(2) . ?
Si2 C17 1.869(2) . ?
Si3 C19 1.867(2) . ?
Si3 C21 1.867(2) . ?
Si3 C20 1.869(2) . ?
N1 C1 1.340(2) . ?
N1 C8 1.489(2) . ?
N2 C1 1.336(2) . ?
N2 C12 1.491(2) . ?
O2 C23 1.155(3) . ?
C12 C14B 1.493(5) . ?
C12 C13A 1.509(4) . ?
C12 C15B 1.531(5) . ?
C12 C15A 1.532(4) . ?
C12 C13B 1.544(5) . ?
C12 C14A 1.545(4) . ?
O4 C25 1.152(2) . ?
O3 C24 1.151(3) . ?
C6 C5 1.372(3) . ?
C6 C7 1.390(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.389(2) . ?
C2 C1 1.496(2) . ?
C5 C4 1.381(3) . ?
C9 C8 1.511(3) . ?
C3 C4 1.386(3) . ?
O1 C22 1.146(3) . ?
C8 C10 1.505(3) . ?
C8 C11 1.532(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Fe1 C23 125.60(10) . . ?
C25 Fe1 C22 92.20(10) . . ?
C23 Fe1 C22 91.22(9) . . ?
C25 Fe1 C24 115.49(10) . . ?
C23 Fe1 C24 118.34(10) . . ?
C22 Fe1 C24 94.25(10) . . ?
C25 Fe1 Si1 83.75(6) . . ?
C23 Fe1 Si1 85.90(6) . . ?
C22 Fe1 Si1 172.33(8) . . ?
C24 Fe1 Si1 93.38(6) . . ?
Si1 P1 Si2 112.77(2) . . ?
Si1 P1 Si3 114.90(2) . . ?
Si2 P1 Si3 104.95(2) . . ?
N1 Si1 N2 70.81(6) . . ?
N1 Si1 P1 115.40(5) . . ?
N2 Si1 P1 106.04(5) . . ?
N1 Si1 Fe1 118.60(5) . . ?
N2 Si1 Fe1 116.12(5) . . ?
P1 Si1 Fe1 119.19(2) . . ?
C16 Si2 C18 108.36(10) . . ?
C16 Si2 C17 108.21(10) . . ?
C18 Si2 C17 107.99(10) . . ?
C16 Si2 P1 109.92(7) . . ?
C18 Si2 P1 105.09(7) . . ?
C17 Si2 P1 116.95(7) . . ?
C19 Si3 C21 107.54(10) . . ?
C19 Si3 C20 109.36(9) . . ?
C21 Si3 C20 108.68(10) . . ?
C19 Si3 P1 115.36(7) . . ?
C21 Si3 P1 110.90(7) . . ?
C20 Si3 P1 104.84(7) . . ?
C1 N1 C8 131.23(14) . . ?
C1 N1 Si1 91.35(10) . . ?
C8 N1 Si1 136.46(12) . . ?
C1 N2 C12 131.12(14) . . ?
C1 N2 Si1 91.08(10) . . ?
C12 N2 Si1 137.35(11) . . ?
N2 C12 C14B 107.8(2) . . ?
N2 C12 C13A 108.8(2) . . ?
C14B C12 C13A 141.0(3) . . ?
N2 C12 C15B 107.0(2) . . ?
C14B C12 C15B 110.2(3) . . ?
C13A C12 C15B 70.9(3) . . ?
N2 C12 C15A 106.82(19) . . ?
C14B C12 C15A 69.9(3) . . ?
C13A C12 C15A 111.0(3) . . ?
C15B C12 C15A 42.8(3) . . ?
N2 C12 C13B 112.4(2) . . ?
C14B C12 C13B 111.6(3) . . ?
C13A C12 C13B 40.3(3) . . ?
C15B C12 C13B 107.8(3) . . ?
C15A C12 C13B 137.4(3) . . ?
N2 C12 C14A 113.26(18) . . ?
C14B C12 C14A 41.1(3) . . ?
C13A C12 C14A 110.1(3) . . ?
C15B C12 C14A 136.1(3) . . ?
C15A C12 C14A 106.8(3) . . ?
C13B C12 C14A 72.5(3) . . ?
O4 C25 Fe1 178.74(18) . . ?
C5 C6 C7 120.58(18) . . ?
C3 C2 C7 119.48(16) . . ?
C3 C2 C1 121.44(15) . . ?
C7 C2 C1 119.04(16) . . ?
N2 C1 N1 106.20(14) . . ?
N2 C1 C2 126.28(15) . . ?
N1 C1 C2 127.46(15) . . ?
C6 C5 C4 119.56(17) . . ?
C2 C7 C6 119.86(18) . . ?
O2 C23 Fe1 176.25(18) . . ?
C2 C3 C4 119.98(17) . . ?
N1 C8 C10 110.46(17) . . ?
N1 C8 C9 106.32(14) . . ?
C10 C8 C9 110.9(2) . . ?
N1 C8 C11 110.47(17) . . ?
C10 C8 C11 111.5(2) . . ?
C9 C8 C11 106.96(19) . . ?
O3 C24 Fe1 175.63(18) . . ?
O1 C22 Fe1 179.2(3) . . ?
C5 C4 C3 120.54(18) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.045
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1435731'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H62 Fe2 N4 O18 P2 Si2 W2'
_chemical_formula_weight         1640.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.6547(2)
_cell_length_b                   10.40180(10)
_cell_length_c                   24.8836(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7970(10)
_cell_angle_gamma                90.00
_cell_volume                     6637.05(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13098
_cell_measurement_theta_min      3.5480
_cell_measurement_theta_max      73.5350

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3240
_exptl_absorpt_coefficient_mu    11.045
_exptl_absorpt_correction_T_min  0.24927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21183
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         67.50
_reflns_number_total             5984
_reflns_number_gt                5623
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+4.5886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5984
_refine_ls_number_parameters     484
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.199951(5) 0.530870(13) 0.416837(5) 0.02501(8) Uani 1 1 d . . .
Fe1 Fe 0.36676(2) 0.48781(6) 0.23683(2) 0.03460(14) Uani 1 1 d . A .
P1 P 0.25524(3) 0.51653(8) 0.33515(3) 0.02752(18) Uani 1 1 d . . .
Si1 Si 0.33814(3) 0.45130(8) 0.31917(4) 0.02474(18) Uani 1 1 d . . .
O1 O 0.41524(16) 0.5073(4) 0.13165(15) 0.0749(11) Uani 1 1 d . A .
N1 N 0.37737(11) 0.4810(3) 0.38026(12) 0.0287(6) Uani 1 1 d . B .
C1 C 0.38034(12) 0.3542(3) 0.39017(13) 0.0273(6) Uani 1 1 d . . .
O2 O 0.27686(12) 0.3521(3) 0.18929(11) 0.0482(6) Uani 1 1 d . A .
N2 N 0.34827(10) 0.2983(2) 0.35348(10) 0.0256(5) Uani 1 1 d . C .
C2 C 0.41598(12) 0.2884(3) 0.42949(14) 0.0308(7) Uani 1 1 d . . .
O3 O 0.34309(12) 0.7628(3) 0.24577(12) 0.0544(7) Uani 1 1 d . A .
C3 C 0.46429(15) 0.2462(4) 0.41175(16) 0.0457(9) Uani 1 1 d . . .
H3 H 0.4731 0.2583 0.3753 0.055 Uiso 1 1 calc R . .
O4 O 0.4529(7) 0.3258(13) 0.2806(8) 0.068(4) Uani 0.50 1 d PU A 6
O4A O 0.4621(7) 0.3814(14) 0.2863(8) 0.071(4) Uani 0.50 1 d PU A 7
C19 C 0.42224(18) 0.4059(6) 0.26454(18) 0.0643(14) Uani 1 1 d . . .
C4 C 0.49903(15) 0.1873(4) 0.44716(18) 0.0501(10) Uani 1 1 d . . .
H4 H 0.5320 0.1599 0.4351 0.060 Uiso 1 1 calc R . .
O5 O 0.12128(11) 0.5714(3) 0.50959(11) 0.0422(6) Uani 1 1 d . . .
C5 C 0.48635(14) 0.1680(3) 0.49990(16) 0.0406(8) Uani 1 1 d . . .
H5 H 0.5103 0.1263 0.5240 0.049 Uiso 1 1 calc R . .
O6 O 0.11314(12) 0.6599(3) 0.34060(15) 0.0656(9) Uani 1 1 d . . .
C6 C 0.43877(14) 0.2093(4) 0.51757(15) 0.0396(8) Uani 1 1 d . . .
H6 H 0.4301 0.1964 0.5540 0.048 Uiso 1 1 calc R . .
O7 O 0.24778(14) 0.8090(3) 0.44008(11) 0.0568(8) Uani 1 1 d . . .
C7 C 0.40343(13) 0.2694(3) 0.48247(14) 0.0331(7) Uani 1 1 d . . .
H7 H 0.3707 0.2975 0.4949 0.040 Uiso 1 1 calc R . .
O8 O 0.28129(11) 0.4003(3) 0.49911(12) 0.0504(7) Uani 1 1 d . . .
C8 C 0.40556(14) 0.5909(3) 0.40657(15) 0.0377(7) Uani 1 1 d U . .
O9 O 0.15797(12) 0.2495(3) 0.39034(12) 0.0503(7) Uani 1 1 d . . .
C9 C 0.3867(5) 0.6018(9) 0.4662(4) 0.0389(18) Uani 0.53(2) 1 d PU B 3
H9A H 0.4019 0.6786 0.4832 0.058 Uiso 0.53(2) 1 calc PR B 3
H9B H 0.3978 0.5253 0.4865 0.058 Uiso 0.53(2) 1 calc PR B 3
H9C H 0.3486 0.6081 0.4659 0.058 Uiso 0.53(2) 1 calc PR B 3
C10 C 0.3903(5) 0.7096(12) 0.3769(5) 0.042(2) Uani 0.53(2) 1 d PU B 3
H10A H 0.4028 0.7049 0.3402 0.063 Uiso 0.53(2) 1 calc PR B 3
H10B H 0.4058 0.7845 0.3952 0.063 Uiso 0.53(2) 1 calc PR B 3
H10C H 0.3522 0.7177 0.3758 0.063 Uiso 0.53(2) 1 calc PR B 3
C11 C 0.4648(3) 0.5696(11) 0.4076(6) 0.049(2) Uani 0.53(2) 1 d PU B 3
H11A H 0.4756 0.5440 0.3717 0.074 Uiso 0.53(2) 1 calc PR B 3
H11B H 0.4740 0.5018 0.4335 0.074 Uiso 0.53(2) 1 calc PR B 3
H11C H 0.4825 0.6496 0.4182 0.074 Uiso 0.53(2) 1 calc PR B 3
C12 C 0.33184(14) 0.1618(3) 0.34684(15) 0.0347(7) Uani 1 1 d . . .
C13 C 0.2997(4) 0.1268(9) 0.3978(3) 0.0432(19) Uani 0.627(16) 1 d P C 1
H13A H 0.2869 0.0383 0.3946 0.065 Uiso 0.627(16) 1 calc PR C 1
H13B H 0.2700 0.1856 0.4003 0.065 Uiso 0.627(16) 1 calc PR C 1
H13C H 0.3221 0.1349 0.4302 0.065 Uiso 0.627(16) 1 calc PR C 1
C14 C 0.2985(5) 0.1514(8) 0.2977(4) 0.049(2) Uani 0.627(16) 1 d P C 1
H14A H 0.2850 0.0636 0.2944 0.074 Uiso 0.627(16) 1 calc PR C 1
H14B H 0.3190 0.1720 0.2663 0.074 Uiso 0.627(16) 1 calc PR C 1
H14C H 0.2693 0.2118 0.2999 0.074 Uiso 0.627(16) 1 calc PR C 1
H1 H 0.233(2) 0.459(4) 0.291(2) 0.066(17) Uiso 1 1 d . . .
C15 C 0.3791(3) 0.0692(7) 0.3453(5) 0.058(3) Uani 0.627(16) 1 d P C 1
H15A H 0.3965 0.0660 0.3808 0.087 Uiso 0.627(16) 1 calc PR C 1
H15B H 0.4036 0.1000 0.3188 0.087 Uiso 0.627(16) 1 calc PR C 1
H15C H 0.3669 -0.0171 0.3352 0.087 Uiso 0.627(16) 1 calc PR C 1
H2 H 0.2596(15) 0.620(4) 0.3124(16) 0.042(11) Uiso 1 1 d . . .
C16 C 0.39626(18) 0.5018(5) 0.17240(19) 0.0511(10) Uani 1 1 d . . .
C17 C 0.31228(15) 0.4037(3) 0.20884(13) 0.0366(8) Uani 1 1 d . . .
C18 C 0.35374(15) 0.6542(4) 0.24314(15) 0.0411(8) Uani 1 1 d . . .
C20 C 0.15032(15) 0.5549(3) 0.47661(14) 0.0318(7) Uani 1 1 d . . .
C21 C 0.14491(14) 0.6124(4) 0.36714(15) 0.0383(8) Uani 1 1 d . . .
C22 C 0.23077(15) 0.7095(3) 0.43180(13) 0.0361(8) Uani 1 1 d . . .
C23 C 0.25308(14) 0.4489(3) 0.46865(14) 0.0322(7) Uani 1 1 d . . .
C24 C 0.17248(13) 0.3502(3) 0.39995(13) 0.0340(7) Uani 1 1 d . . .
C13B C 0.3271(10) 0.0907(14) 0.3935(6) 0.061(6) Uani 0.373(16) 1 d P C 2
H13D H 0.3116 0.0069 0.3847 0.092 Uiso 0.373(16) 1 calc PR C 2
H13E H 0.3046 0.1368 0.4182 0.092 Uiso 0.373(16) 1 calc PR C 2
H13F H 0.3616 0.0781 0.4107 0.092 Uiso 0.373(16) 1 calc PR C 2
C14B C 0.2776(6) 0.1727(12) 0.3156(6) 0.038(3) Uani 0.373(16) 1 d P C 2
H14D H 0.2658 0.0868 0.3046 0.057 Uiso 0.373(16) 1 calc PR C 2
H14E H 0.2814 0.2266 0.2836 0.057 Uiso 0.373(16) 1 calc PR C 2
H14F H 0.2520 0.2114 0.3391 0.057 Uiso 0.373(16) 1 calc PR C 2
C15B C 0.3702(6) 0.1049(15) 0.3053(8) 0.067(5) Uani 0.373(16) 1 d P C 2
H15D H 0.4052 0.0989 0.3219 0.100 Uiso 0.373(16) 1 calc PR C 2
H15E H 0.3709 0.1610 0.2737 0.100 Uiso 0.373(16) 1 calc PR C 2
H15F H 0.3583 0.0190 0.2943 0.100 Uiso 0.373(16) 1 calc PR C 2
C11B C 0.4617(4) 0.5943(12) 0.3842(7) 0.050(2) Uani 0.47(2) 1 d PU B 4
H11D H 0.4595 0.6059 0.3451 0.075 Uiso 0.47(2) 1 calc PR B 4
H11E H 0.4795 0.5132 0.3928 0.075 Uiso 0.47(2) 1 calc PR B 4
H11F H 0.4812 0.6659 0.4007 0.075 Uiso 0.47(2) 1 calc PR B 4
C9B C 0.4059(7) 0.5859(13) 0.4653(5) 0.047(2) Uani 0.47(2) 1 d PU B 4
H9D H 0.4191 0.6674 0.4800 0.070 Uiso 0.47(2) 1 calc PR B 4
H9E H 0.4284 0.5154 0.4780 0.070 Uiso 0.47(2) 1 calc PR B 4
H9F H 0.3703 0.5714 0.4772 0.070 Uiso 0.47(2) 1 calc PR B 4
C10B C 0.3768(6) 0.7113(14) 0.3848(6) 0.044(2) Uani 0.47(2) 1 d PU B 4
H10E H 0.3937 0.7887 0.3996 0.065 Uiso 0.47(2) 1 calc PR B 4
H10F H 0.3404 0.7088 0.3954 0.065 Uiso 0.47(2) 1 calc PR B 4
H10D H 0.3781 0.7129 0.3455 0.065 Uiso 0.47(2) 1 calc PR B 4
C30 C 0.5373(7) 0.874(2) 0.3326(6) 0.125(4) Uani 0.50 1 d PDU D -5
H30A H 0.5319 0.9226 0.3657 0.188 Uiso 0.50 1 calc PR D -5
H30B H 0.5741 0.8790 0.3234 0.188 Uiso 0.50 1 calc PR D -5
H30C H 0.5276 0.7840 0.3380 0.188 Uiso 0.50 1 calc PR D -5
C31 C 0.5042(7) 0.9299(18) 0.2879(6) 0.136(4) Uani 0.50 1 d PDU D -5
H31A H 0.5179 1.0153 0.2778 0.163 Uiso 0.50 1 calc PR D -5
H31B H 0.4680 0.9409 0.2997 0.163 Uiso 0.50 1 calc PR D -5
C32 C 0.5051(8) 0.8405(18) 0.2404(5) 0.140(4) Uani 0.50 1 d PDU D -5
H32A H 0.4994 0.7512 0.2527 0.168 Uiso 0.50 1 calc PR D -5
H32B H 0.5397 0.8445 0.2241 0.168 Uiso 0.50 1 calc PR D -5
C33 C 0.4636(6) 0.876(2) 0.1988(6) 0.139(4) Uani 0.50 1 d PDU D -5
H33A H 0.4442 0.7967 0.1883 0.167 Uiso 0.50 1 calc PR D -5
H33B H 0.4387 0.9353 0.2153 0.167 Uiso 0.50 1 calc PR D -5
C34 C 0.4827(7) 0.933(2) 0.1524(6) 0.122(4) Uani 0.50 1 d PDU D -5
H34A H 0.4572 0.9226 0.1226 0.183 Uiso 0.50 1 calc PR D -5
H34B H 0.5156 0.8919 0.1431 0.183 Uiso 0.50 1 calc PR D -5
H34C H 0.4887 1.0248 0.1590 0.183 Uiso 0.50 1 calc PR D -5


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C20 2.004(3) . ?
W1 C21 2.033(4) . ?
W1 C23 2.034(4) . ?
W1 C24 2.046(4) . ?
W1 C22 2.049(4) . ?
W1 P1 2.5194(8) . ?
Fe1 C19 1.779(5) . ?
Fe1 C18 1.771(4) . ?
Fe1 C17 1.773(4) . ?
Fe1 C16 1.800(4) . ?
Fe1 Si1 2.2307(10) . ?
P1 Si1 2.2790(13) . ?
Si1 N2 1.821(3) . ?
Si1 N1 1.823(3) . ?
O1 C16 1.140(6) . ?
N1 C1 1.344(4) . ?
N1 C8 1.493(4) . ?
C1 N2 1.342(4) . ?
C1 C2 1.485(5) . ?
O2 C17 1.150(5) . ?
N2 C12 1.489(4) . ?
C2 C7 1.381(5) . ?
C2 C3 1.399(5) . ?
O3 C18 1.165(5) . ?
C3 C4 1.377(6) . ?
O4 C19 1.206(18) . ?
O4A C19 1.17(2) . ?
C4 C5 1.377(6) . ?
O5 C20 1.138(4) . ?
C5 C6 1.379(5) . ?
O6 C21 1.145(5) . ?
C6 C7 1.388(5) . ?
O7 C22 1.139(5) . ?
O8 C23 1.149(5) . ?
C8 C9B 1.461(12) . ?
C8 C10 1.484(13) . ?
C8 C11 1.534(10) . ?
C8 C10B 1.543(14) . ?
C8 C11B 1.560(10) . ?
C8 C9 1.579(10) . ?
O9 C24 1.135(4) . ?
C12 C13B 1.386(14) . ?
C12 C14 1.473(9) . ?
C12 C15 1.549(8) . ?
C12 C15B 1.565(13) . ?
C12 C14B 1.576(13) . ?
C12 C13 1.577(8) . ?
C30 C31 1.494(16) . ?
C31 C32 1.505(16) . ?
C32 C33 1.505(17) . ?
C33 C34 1.404(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 W1 C21 87.36(14) . . ?
C20 W1 C23 90.61(14) . . ?
C21 W1 C23 177.94(13) . . ?
C20 W1 C24 92.55(13) . . ?
C21 W1 C24 91.72(16) . . ?
C23 W1 C24 87.99(14) . . ?
C20 W1 C22 90.13(14) . . ?
C21 W1 C22 89.37(15) . . ?
C23 W1 C22 91.02(14) . . ?
C24 W1 C22 177.15(13) . . ?
C20 W1 P1 173.35(10) . . ?
C21 W1 P1 86.09(10) . . ?
C23 W1 P1 95.94(9) . . ?
C24 W1 P1 88.79(9) . . ?
C22 W1 P1 88.66(9) . . ?
C19 Fe1 C18 125.8(2) . . ?
C19 Fe1 C17 121.8(2) . . ?
C18 Fe1 C17 111.63(17) . . ?
C19 Fe1 C16 91.75(19) . . ?
C18 Fe1 C16 94.90(19) . . ?
C17 Fe1 C16 92.2(2) . . ?
C19 Fe1 Si1 81.07(13) . . ?
C18 Fe1 Si1 90.95(12) . . ?
C17 Fe1 Si1 89.92(11) . . ?
C16 Fe1 Si1 172.55(15) . . ?
Si1 P1 W1 135.28(5) . . ?
N2 Si1 N1 71.95(12) . . ?
N2 Si1 Fe1 122.22(9) . . ?
N1 Si1 Fe1 123.23(10) . . ?
N2 Si1 P1 107.38(9) . . ?
N1 Si1 P1 107.33(10) . . ?
Fe1 Si1 P1 116.45(5) . . ?
C1 N1 C8 130.3(3) . . ?
C1 N1 Si1 90.8(2) . . ?
C8 N1 Si1 138.0(2) . . ?
N2 C1 N1 105.7(3) . . ?
N2 C1 C2 126.9(3) . . ?
N1 C1 C2 127.1(3) . . ?
C1 N2 C12 130.8(3) . . ?
C1 N2 Si1 90.9(2) . . ?
C12 N2 Si1 138.2(2) . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 C1 122.5(3) . . ?
C3 C2 C1 118.0(3) . . ?
C4 C3 C2 120.0(4) . . ?
O4A C19 O4 31.2(10) . . ?
O4A C19 Fe1 163.8(9) . . ?
O4 C19 Fe1 164.9(9) . . ?
C3 C4 C5 120.5(4) . . ?
C4 C5 C6 119.8(3) . . ?
C5 C6 C7 120.5(4) . . ?
C2 C7 C6 119.9(3) . . ?
C9B C8 C10 121.3(7) . . ?
C9B C8 N1 113.5(6) . . ?
C10 C8 N1 107.6(6) . . ?
C9B C8 C11 90.2(6) . . ?
C10 C8 C11 112.0(6) . . ?
N1 C8 C11 111.3(4) . . ?
C9B C8 C10B 111.6(8) . . ?
C10 C8 C10B 15.1(7) . . ?
N1 C8 C10B 104.3(6) . . ?
C11 C8 C10B 125.8(7) . . ?
C9B C8 C11B 112.4(7) . . ?
C10 C8 C11B 92.1(6) . . ?
N1 C8 C11B 107.5(5) . . ?
C11 C8 C11B 23.8(4) . . ?
C10B C8 C11B 107.0(7) . . ?
C9B C8 C9 19.2(5) . . ?
C10 C8 C9 108.9(6) . . ?
N1 C8 C9 107.9(4) . . ?
C11 C8 C9 109.1(6) . . ?
C10B C8 C9 96.6(6) . . ?
C11B C8 C9 130.3(6) . . ?
C13B C12 C14 126.3(8) . . ?
C13B C12 N2 116.6(6) . . ?
C14 C12 N2 108.5(4) . . ?
C13B C12 C15 77.3(11) . . ?
C14 C12 C15 111.6(6) . . ?
N2 C12 C15 112.1(4) . . ?
C13B C12 C15B 115.2(11) . . ?
C14 C12 C15B 77.6(7) . . ?
N2 C12 C15B 104.6(6) . . ?
C15 C12 C15B 40.5(7) . . ?
C13B C12 C14B 110.6(10) . . ?
C14 C12 C14B 27.8(4) . . ?
N2 C12 C14B 103.2(5) . . ?
C15 C12 C14B 135.3(6) . . ?
C15B C12 C14B 105.3(8) . . ?
C13B C12 C13 30.7(10) . . ?
C14 C12 C13 110.2(5) . . ?
N2 C12 C13 106.5(4) . . ?
C15 C12 C13 107.8(5) . . ?
C15B C12 C13 143.1(8) . . ?
C14B C12 C13 86.4(6) . . ?
O1 C16 Fe1 178.2(5) . . ?
O2 C17 Fe1 177.7(3) . . ?
O3 C18 Fe1 176.8(4) . . ?
O5 C20 W1 177.8(3) . . ?
O6 C21 W1 177.8(4) . . ?
O7 C22 W1 179.8(4) . . ?
O8 C23 W1 177.0(3) . . ?
O9 C24 W1 179.0(3) . . ?
C30 C31 C32 108.8(13) . . ?
C31 C32 C33 111.3(15) . . ?
C34 C33 C32 114.4(14) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1435732'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H25 Fe N2 O4 P Si'
_chemical_formula_weight         460.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   12.57230(10)
_cell_length_b                   13.31840(10)
_cell_length_c                   13.69390(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2292.95(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    5878
_cell_measurement_theta_min      3.2270
_cell_measurement_theta_max      73.4450

_exptl_crystal_description       bipyramidal
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    6.653
_exptl_absorpt_correction_T_min  0.33064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8934
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.63
_diffrn_reflns_theta_max         67.46
_reflns_number_total             4089
_reflns_number_gt                3861
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.0750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_number_reflns         4089
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.04420(3) 0.48165(3) 0.23162(3) 0.02469(11) Uani 1 1 d . . .
Si1 Si 0.10819(4) 0.49017(5) 0.07909(4) 0.01975(13) Uani 1 1 d . . .
P1 P 0.28126(5) 0.52632(7) 0.05392(6) 0.04232(19) Uani 1 1 d . . .
N2 N 0.06902(14) 0.39774(13) -0.01293(13) 0.0173(4) Uani 1 1 d . . .
N1 N 0.03636(16) 0.55529(14) -0.01893(13) 0.0209(4) Uani 1 1 d . . .
C4 C -0.0520(2) 0.45690(18) -0.33126(17) 0.0281(5) Uani 1 1 d . . .
H4 H -0.0188 0.4652 -0.3931 0.034 Uiso 1 1 calc R . .
O1 O -0.0687(2) 0.47517(17) 0.41905(14) 0.0566(6) Uani 1 1 d . . .
C1 C 0.01982(16) 0.46833(16) -0.06521(15) 0.0168(4) Uani 1 1 d . . .
C2 C -0.04143(18) 0.45442(15) -0.15658(15) 0.0171(4) Uani 1 1 d . . .
C19 C 0.1499(3) 0.3986(2) 0.2614(2) 0.0422(7) Uani 1 1 d . . .
C3 C 0.00727(17) 0.46557(17) -0.24677(16) 0.0226(5) Uani 1 1 d . . .
H3 H 0.0813 0.4792 -0.2504 0.027 Uiso 1 1 calc R . .
C8 C -0.0060(2) 0.65801(17) -0.03578(18) 0.0292(6) Uani 1 1 d . . .
O3 O -0.14205(15) 0.40994(14) 0.12394(14) 0.0372(4) Uani 1 1 d . . .
C7 C -0.14989(19) 0.43384(19) -0.15113(18) 0.0271(5) Uani 1 1 d . . .
H7 H -0.1835 0.4263 -0.0895 0.033 Uiso 1 1 calc R . .
C17 C 0.0775(2) 0.6096(2) 0.24655(19) 0.0370(6) Uani 1 1 d . . .
C18 C -0.0691(2) 0.43768(19) 0.16732(17) 0.0271(5) Uani 1 1 d . . .
O2 O 0.0984(2) 0.69324(16) 0.26048(17) 0.0579(6) Uani 1 1 d . . .
C5 C -0.1597(2) 0.4361(2) -0.32588(19) 0.0325(6) Uani 1 1 d . . .
H5 H -0.2003 0.4299 -0.3841 0.039 Uiso 1 1 calc R . .
C6 C -0.20827(19) 0.4244(2) -0.2365(2) 0.0359(6) Uani 1 1 d . . .
H6 H -0.2822 0.4098 -0.2333 0.043 Uiso 1 1 calc R . .
C16 C -0.0230(2) 0.4765(2) 0.34642(18) 0.0372(6) Uani 1 1 d . . .
C15 C 0.1400(2) 0.24562(19) 0.0568(2) 0.0378(7) Uani 1 1 d . . .
H15A H 0.2069 0.2811 0.0691 0.057 Uiso 1 1 calc R . .
H15B H 0.1545 0.1742 0.0462 0.057 Uiso 1 1 calc R . .
H15C H 0.0927 0.2535 0.1132 0.057 Uiso 1 1 calc R . .
C12 C 0.0866(2) 0.28940(17) -0.03387(19) 0.0267(5) Uani 1 1 d . . .
C9 C -0.0206(3) 0.6827(2) -0.1428(2) 0.0413(7) Uani 1 1 d . . .
H9A H 0.0458 0.6694 -0.1780 0.062 Uiso 1 1 calc R . .
H9B H -0.0394 0.7538 -0.1497 0.062 Uiso 1 1 calc R . .
H9C H -0.0776 0.6411 -0.1700 0.062 Uiso 1 1 calc R . .
C13 C -0.0179(3) 0.23528(19) -0.0515(3) 0.0482(8) Uani 1 1 d . . .
H13A H -0.0671 0.2497 0.0022 0.072 Uiso 1 1 calc R . .
H13B H -0.0051 0.1628 -0.0550 0.072 Uiso 1 1 calc R . .
H13C H -0.0491 0.2584 -0.1131 0.072 Uiso 1 1 calc R . .
C10 C 0.0798(3) 0.7289(2) 0.0048(3) 0.0567(10) Uani 1 1 d . . .
H10A H 0.0911 0.7145 0.0742 0.085 Uiso 1 1 calc R . .
H10B H 0.0564 0.7986 -0.0029 0.085 Uiso 1 1 calc R . .
H10C H 0.1464 0.7187 -0.0310 0.085 Uiso 1 1 calc R . .
O4 O 0.2186(2) 0.3454(2) 0.28372(17) 0.0690(8) Uani 1 1 d . . .
C11 C -0.1089(3) 0.6683(3) 0.0203(3) 0.0624(11) Uani 1 1 d . . .
H11A H -0.1641 0.6275 -0.0110 0.094 Uiso 1 1 calc R . .
H11B H -0.1310 0.7389 0.0207 0.094 Uiso 1 1 calc R . .
H11C H -0.0983 0.6453 0.0876 0.094 Uiso 1 1 calc R . .
C14 C 0.1606(3) 0.2785(2) -0.1215(2) 0.0485(8) Uani 1 1 d . . .
H14A H 0.1244 0.3025 -0.1804 0.073 Uiso 1 1 calc R . .
H14B H 0.1798 0.2077 -0.1298 0.073 Uiso 1 1 calc R . .
H14C H 0.2251 0.3182 -0.1105 0.073 Uiso 1 1 calc R . .
H1 H 0.324(4) 0.445(3) 0.100(3) 0.096(15) Uiso 1 1 d . . .
H2 H 0.282(4) 0.507(4) -0.042(4) 0.115(17) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C17 1.767(3) . ?
Fe1 C18 1.774(3) . ?
Fe1 C19 1.777(3) . ?
Fe1 C16 1.786(3) . ?
Fe1 Si1 2.2412(7) . ?
Si1 N2 1.8291(19) . ?
Si1 N1 1.8355(19) . ?
Si1 P1 2.2551(9) . ?
N2 C1 1.334(3) . ?
N2 C12 1.488(3) . ?
N1 C1 1.337(3) . ?
N1 C8 1.486(3) . ?
C4 C3 1.381(3) . ?
C4 C5 1.384(4) . ?
O1 C16 1.149(3) . ?
C1 C2 1.481(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.393(3) . ?
C19 O4 1.158(4) . ?
C8 C11 1.511(4) . ?
C8 C9 1.513(4) . ?
C8 C10 1.537(4) . ?
O3 C18 1.153(3) . ?
C7 C6 1.386(3) . ?
C17 O2 1.160(3) . ?
C5 C6 1.377(4) . ?
C15 C12 1.527(3) . ?
C12 C13 1.518(4) . ?
C12 C14 1.525(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Fe1 C18 124.49(12) . . ?
C17 Fe1 C19 113.37(14) . . ?
C18 Fe1 C19 120.60(13) . . ?
C17 Fe1 C16 92.71(13) . . ?
C18 Fe1 C16 92.55(12) . . ?
C19 Fe1 C16 97.34(13) . . ?
C17 Fe1 Si1 88.50(9) . . ?
C18 Fe1 Si1 80.94(8) . . ?
C19 Fe1 Si1 88.68(10) . . ?
C16 Fe1 Si1 172.79(9) . . ?
N2 Si1 N1 71.44(8) . . ?
N2 Si1 Fe1 120.75(6) . . ?
N1 Si1 Fe1 121.93(7) . . ?
N2 Si1 P1 107.35(7) . . ?
N1 Si1 P1 105.20(7) . . ?
Fe1 Si1 P1 119.97(3) . . ?
C1 N2 C12 130.47(19) . . ?
C1 N2 Si1 91.16(13) . . ?
C12 N2 Si1 138.21(15) . . ?
C1 N1 C8 131.95(19) . . ?
C1 N1 Si1 90.80(13) . . ?
C8 N1 Si1 136.45(16) . . ?
C3 C4 C5 120.0(2) . . ?
N2 C1 N1 106.50(17) . . ?
N2 C1 C2 127.34(19) . . ?
N1 C1 C2 126.15(19) . . ?
N2 C1 Si1 53.15(11) . . ?
N1 C1 Si1 53.42(10) . . ?
C2 C1 Si1 177.75(15) . . ?
C3 C2 C7 120.1(2) . . ?
C3 C2 C1 120.64(19) . . ?
C7 C2 C1 119.2(2) . . ?
O4 C19 Fe1 177.9(3) . . ?
C4 C3 C2 119.9(2) . . ?
N1 C8 C11 108.1(2) . . ?
N1 C8 C9 113.2(2) . . ?
C11 C8 C9 111.6(3) . . ?
N1 C8 C10 105.0(2) . . ?
C11 C8 C10 111.2(3) . . ?
C9 C8 C10 107.6(2) . . ?
C6 C7 C2 119.4(2) . . ?
O2 C17 Fe1 177.1(3) . . ?
O3 C18 Fe1 178.7(2) . . ?
C6 C5 C4 120.2(2) . . ?
C5 C6 C7 120.3(2) . . ?
O1 C16 Fe1 177.8(3) . . ?
N2 C12 C13 111.3(2) . . ?
N2 C12 C14 109.6(2) . . ?
C13 C12 C14 111.0(2) . . ?
N2 C12 C15 106.2(2) . . ?
C13 C12 C15 109.2(2) . . ?
C14 C12 C15 109.6(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.46
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1435733'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H71 Fe N2 O6 P3 Pt Si'
_chemical_formula_weight         1324.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5026(4)
_cell_length_b                   14.9669(5)
_cell_length_c                   17.0989(6)
_cell_angle_alpha                74.135(3)
_cell_angle_beta                 76.241(3)
_cell_angle_gamma                88.008(3)
_cell_volume                     2987.87(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12614
_cell_measurement_theta_min      2.7540
_cell_measurement_theta_max      73.5670

_exptl_crystal_description       rhomb
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1348
_exptl_absorpt_coefficient_mu    7.624
_exptl_absorpt_correction_T_min  0.09357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19790
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         67.50
_reflns_number_total             10737
_reflns_number_gt                10198
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0642P)²+0.1710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10737
_refine_ls_number_parameters     708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.181583(9) 0.576004(7) 0.307081(7) 0.01537(6) Uani 1 1 d . . .
P2 P 0.32323(6) 0.67012(5) 0.30443(5) 0.01797(16) Uani 1 1 d . . .
Fe1 Fe 0.00094(4) 0.25580(3) 0.23733(3) 0.01762(11) Uani 1 1 d . . .
Si1 Si 0.12441(7) 0.35034(5) 0.25950(5) 0.01686(16) Uani 1 1 d . . .
P3 P 0.04701(6) 0.68274(5) 0.27660(5) 0.01541(15) Uani 1 1 d . . .
P1 P 0.06120(6) 0.44969(5) 0.33369(5) 0.01863(16) Uani 1 1 d . . .
N2 N 0.2475(2) 0.39003(18) 0.17305(16) 0.0196(5) Uani 1 1 d . . .
N1 N 0.2466(2) 0.29695(18) 0.29357(17) 0.0201(5) Uani 1 1 d . . .
O1 O -0.1436(2) 0.13790(18) 0.19264(18) 0.0376(6) Uani 1 1 d . . .
O4 O -0.0695(2) 0.15759(19) 0.41557(15) 0.0358(6) Uani 1 1 d . . .
O3 O 0.2006(2) 0.19061(19) 0.14217(17) 0.0373(6) Uani 1 1 d . . .
C49 C -0.1164(3) 0.5942(2) 0.4189(2) 0.0217(6) Uani 1 1 d . . .
H49 H -0.0592 0.5575 0.4375 0.026 Uiso 1 1 calc R . .
O2 O -0.1152(2) 0.42378(17) 0.17427(17) 0.0329(6) Uani 1 1 d . . .
C48 C -0.2226(3) 0.5830(2) 0.4696(2) 0.0256(7) Uani 1 1 d . . .
H48 H -0.2375 0.5392 0.5232 0.031 Uiso 1 1 calc R . .
C38 C 0.0599(3) 0.8031(2) 0.2807(2) 0.0199(6) Uani 1 1 d . . .
C31 C 0.2299(3) 0.6610(2) 0.4727(2) 0.0232(7) Uani 1 1 d . . .
H31 H 0.1719 0.6254 0.4673 0.028 Uiso 1 1 calc R . .
C41 C 0.0604(3) 0.9797(2) 0.3051(2) 0.0327(8) Uani 1 1 d . . .
H41 H 0.0605 1.0400 0.3131 0.039 Uiso 1 1 calc R . .
C1 C 0.3115(3) 0.3376(2) 0.2184(2) 0.0193(6) Uani 1 1 d . . .
C50 C 0.0335(3) 0.6912(2) 0.17135(19) 0.0188(6) Uani 1 1 d . . .
C52 C -0.0583(3) 0.6486(2) 0.0760(2) 0.0268(7) Uani 1 1 d . . .
H52 H -0.1167 0.6164 0.0673 0.032 Uiso 1 1 calc R . .
C2 C 0.4324(3) 0.3236(2) 0.1913(2) 0.0229(7) Uani 1 1 d . . .
C47 C -0.3070(3) 0.6358(2) 0.4423(2) 0.0275(7) Uani 1 1 d . . .
H47 H -0.3801 0.6267 0.4762 0.033 Uiso 1 1 calc R . .
C12 C 0.2748(3) 0.4555(2) 0.0881(2) 0.0227(7) Uani 1 1 d . . .
C26 C 0.3161(3) 0.6975(2) 0.4033(2) 0.0204(6) Uani 1 1 d . . .
C16 C -0.0879(3) 0.1837(2) 0.2109(2) 0.0240(7) Uani 1 1 d . . .
C32 C 0.4580(3) 0.6157(2) 0.2923(2) 0.0222(7) Uani 1 1 d . . .
C8 C 0.2711(3) 0.2281(2) 0.3675(2) 0.0252(7) Uani 1 1 d . . .
C29 C 0.3119(3) 0.7284(3) 0.5576(2) 0.0340(8) Uani 1 1 d . . .
H29 H 0.3107 0.7390 0.6101 0.041 Uiso 1 1 calc R . .
C25 C 0.3347(3) 0.8673(2) 0.2432(2) 0.0299(8) Uani 1 1 d . . .
H25 H 0.3170 0.8689 0.3000 0.036 Uiso 1 1 calc R . .
C40 C 0.0544(3) 0.9688(2) 0.2283(2) 0.0327(8) Uani 1 1 d . . .
H40 H 0.0507 1.0221 0.1836 0.039 Uiso 1 1 calc R . .
C7 C 0.4676(3) 0.2464(3) 0.1615(2) 0.0298(8) Uani 1 1 d . . .
H7 H 0.4154 0.2051 0.1563 0.036 Uiso 1 1 calc R . .
C45 C -0.1783(3) 0.7134(2) 0.3150(2) 0.0238(7) Uani 1 1 d . . .
H45 H -0.1631 0.7589 0.2623 0.029 Uiso 1 1 calc R . .
C3 C 0.5082(3) 0.3843(3) 0.1974(2) 0.0278(7) Uani 1 1 d . . .
H3 H 0.4840 0.4367 0.2172 0.033 Uiso 1 1 calc R . .
C42 C 0.0662(3) 0.9017(3) 0.3702(2) 0.0316(8) Uani 1 1 d . . .
H42 H 0.0704 0.9085 0.4230 0.038 Uiso 1 1 calc R . .
C43 C 0.0657(3) 0.8142(2) 0.3579(2) 0.0248(7) Uani 1 1 d . . .
H43 H 0.0694 0.7610 0.4026 0.030 Uiso 1 1 calc R . .
C39 C 0.0537(3) 0.8810(2) 0.2160(2) 0.0262(7) Uani 1 1 d . . .
H39 H 0.0490 0.8742 0.1633 0.031 Uiso 1 1 calc R . .
C20 C 0.3473(3) 0.7817(2) 0.2238(2) 0.0251(7) Uani 1 1 d . . .
C18 C 0.1220(3) 0.2178(2) 0.1793(2) 0.0258(7) Uani 1 1 d . . .
C53 C 0.0199(3) 0.6995(3) 0.0082(2) 0.0301(8) Uani 1 1 d . . .
H53 H 0.0149 0.7030 -0.0471 0.036 Uiso 1 1 calc R . .
C4 C 0.6203(3) 0.3689(3) 0.1746(2) 0.0338(8) Uani 1 1 d . . .
H4 H 0.6728 0.4111 0.1782 0.041 Uiso 1 1 calc R . .
C5 C 0.6549(3) 0.2920(3) 0.1466(2) 0.0384(9) Uani 1 1 d . . .
H5 H 0.7314 0.2810 0.1320 0.046 Uiso 1 1 calc R . .
C19 C -0.0400(3) 0.1993(2) 0.3467(2) 0.0246(7) Uani 1 1 d . . .
C54 C 0.1061(3) 0.7455(2) 0.0213(2) 0.0294(8) Uani 1 1 d . . .
H54 H 0.1598 0.7808 -0.0251 0.035 Uiso 1 1 calc R . .
C34 C 0.5697(3) 0.4957(3) 0.3574(2) 0.0317(8) Uani 1 1 d . . .
H34 H 0.5771 0.4458 0.4038 0.038 Uiso 1 1 calc R . .
C6 C 0.5796(3) 0.2311(3) 0.1396(2) 0.0371(9) Uani 1 1 d . . .
H6 H 0.6044 0.1787 0.1198 0.045 Uiso 1 1 calc R . .
C46 C -0.2838(3) 0.7017(2) 0.3651(2) 0.0270(7) Uani 1 1 d . . .
H46 H -0.3409 0.7390 0.3468 0.032 Uiso 1 1 calc R . .
C17 C -0.0680(3) 0.3592(2) 0.1996(2) 0.0227(7) Uani 1 1 d . . .
C55 C 0.1138(3) 0.7399(2) 0.1025(2) 0.0248(7) Uani 1 1 d . . .
H55 H 0.1744 0.7696 0.1110 0.030 Uiso 1 1 calc R . .
C9 C 0.3773(3) 0.2542(3) 0.3861(2) 0.0351(8) Uani 1 1 d . . .
H9A H 0.4405 0.2424 0.3442 0.053 Uiso 1 1 calc R . .
H9B H 0.3820 0.2167 0.4419 0.053 Uiso 1 1 calc R . .
H9C H 0.3775 0.3202 0.3842 0.053 Uiso 1 1 calc R . .
C27 C 0.4011(3) 0.7490(2) 0.4127(2) 0.0267(7) Uani 1 1 d . . .
H27 H 0.4614 0.7729 0.3664 0.032 Uiso 1 1 calc R . .
C33 C 0.4717(3) 0.5418(2) 0.3592(2) 0.0289(7) Uani 1 1 d . . .
H33 H 0.4123 0.5227 0.4071 0.035 Uiso 1 1 calc R . .
C11 C 0.1752(3) 0.2306(3) 0.4417(2) 0.0341(8) Uani 1 1 d . . .
H11A H 0.1704 0.2934 0.4490 0.051 Uiso 1 1 calc R . .
H11B H 0.1877 0.1866 0.4926 0.051 Uiso 1 1 calc R . .
H11C H 0.1063 0.2134 0.4309 0.051 Uiso 1 1 calc R . .
C10 C 0.2771(4) 0.1314(3) 0.3534(3) 0.0406(9) Uani 1 1 d . . .
H10A H 0.2071 0.1152 0.3435 0.061 Uiso 1 1 calc R . .
H10B H 0.2911 0.0858 0.4030 0.061 Uiso 1 1 calc R . .
H10C H 0.3369 0.1310 0.3046 0.061 Uiso 1 1 calc R . .
C28 C 0.3980(3) 0.7652(3) 0.4889(2) 0.0326(8) Uani 1 1 d . . .
H28 H 0.4550 0.8018 0.4943 0.039 Uiso 1 1 calc R . .
C35 C 0.6567(3) 0.5225(3) 0.2880(3) 0.0340(8) Uani 1 1 d . . .
H35 H 0.7244 0.4915 0.2867 0.041 Uiso 1 1 calc R . .
C24 C 0.3481(3) 0.9497(3) 0.1794(3) 0.0416(10) Uani 1 1 d . . .
H24 H 0.3398 1.0075 0.1930 0.050 Uiso 1 1 calc R . .
C22 C 0.3852(4) 0.8646(3) 0.0772(3) 0.0421(10) Uani 1 1 d . . .
H22 H 0.4032 0.8637 0.0202 0.051 Uiso 1 1 calc R . .
C14 C 0.3378(3) 0.5411(3) 0.0892(3) 0.0371(9) Uani 1 1 d . . .
H14A H 0.2949 0.5686 0.1322 0.056 Uiso 1 1 calc R . .
H14B H 0.3496 0.5869 0.0344 0.056 Uiso 1 1 calc R . .
H14C H 0.4092 0.5225 0.1018 0.056 Uiso 1 1 calc R . .
C44 C -0.0938(3) 0.6589(2) 0.34100(19) 0.0194(6) Uani 1 1 d . . .
C37 C 0.5456(3) 0.6419(3) 0.2229(2) 0.0290(8) Uani 1 1 d . . .
H37 H 0.5387 0.6921 0.1766 0.035 Uiso 1 1 calc R . .
C13 C 0.1655(3) 0.4858(3) 0.0665(2) 0.0298(8) Uani 1 1 d . . .
H13A H 0.1235 0.4313 0.0674 0.045 Uiso 1 1 calc R . .
H13B H 0.1793 0.5296 0.0105 0.045 Uiso 1 1 calc R . .
H13C H 0.1232 0.5161 0.1076 0.045 Uiso 1 1 calc R . .
C30 C 0.2280(3) 0.6761(3) 0.5496(2) 0.0291(8) Uani 1 1 d . . .
H30 H 0.1693 0.6507 0.5967 0.035 Uiso 1 1 calc R . .
C51 C -0.0517(3) 0.6444(2) 0.1574(2) 0.0221(6) Uani 1 1 d . . .
H51 H -0.1058 0.6093 0.2036 0.027 Uiso 1 1 calc R . .
C15 C 0.3407(3) 0.4081(3) 0.0233(2) 0.0375(9) Uani 1 1 d . . .
H15A H 0.4140 0.3941 0.0338 0.056 Uiso 1 1 calc R . .
H15B H 0.3480 0.4498 -0.0331 0.056 Uiso 1 1 calc R . .
H15C H 0.3020 0.3504 0.0281 0.056 Uiso 1 1 calc R . .
C36 C 0.6449(3) 0.5943(3) 0.2207(2) 0.0356(9) Uani 1 1 d . . .
H36 H 0.7041 0.6118 0.1725 0.043 Uiso 1 1 calc R . .
C21 C 0.3709(3) 0.7817(3) 0.1401(2) 0.0321(8) Uani 1 1 d . . .
H21 H 0.3774 0.7243 0.1259 0.039 Uiso 1 1 calc R . .
C23 C 0.3733(4) 0.9486(3) 0.0971(3) 0.0458(11) Uani 1 1 d . . .
H23 H 0.3826 1.0053 0.0539 0.055 Uiso 1 1 calc R . .
O5 O -0.3892(3) -0.0879(2) 0.3523(2) 0.0526(8) Uani 1 1 d . . .
C59 C -0.2840(4) -0.0573(3) 0.3537(3) 0.0497(11) Uani 1 1 d . . .
H59A H -0.2376 -0.0340 0.2962 0.060 Uiso 1 1 calc R . .
H59B H -0.2460 -0.1083 0.3858 0.060 Uiso 1 1 calc R . .
C58 C -0.3072(5) 0.0199(4) 0.3960(3) 0.0599(13) Uani 1 1 d . . .
H58A H -0.3239 -0.0050 0.4576 0.072 Uiso 1 1 calc R . .
H58B H -0.2440 0.0649 0.3777 0.072 Uiso 1 1 calc R . .
C56 C -0.4534(5) -0.0077(4) 0.3375(4) 0.0696(16) Uani 1 1 d . . .
H56A H -0.5311 -0.0230 0.3683 0.083 Uiso 1 1 calc R . .
H56B H -0.4508 0.0161 0.2771 0.083 Uiso 1 1 calc R . .
C57 C -0.4062(5) 0.0641(4) 0.3674(4) 0.0633(14) Uani 1 1 d . . .
H57A H -0.4604 0.0792 0.4142 0.076 Uiso 1 1 calc R . .
H57B H -0.3845 0.1218 0.3215 0.076 Uiso 1 1 calc R . .
C61 C -0.1632(5) -0.0925(4) 1.0396(5) 0.0799(19) Uani 1 1 d . . .
H61A H -0.0994 -0.1222 1.0602 0.096 Uiso 1 1 calc R . .
H61B H -0.1478 -0.0837 0.9784 0.096 Uiso 1 1 calc R . .
O6 O -0.2971(4) -0.0018(3) 1.0973(3) 0.0814(12) Uani 1 1 d . . .
C63 C -0.3324(4) -0.0961(4) 1.1359(4) 0.0641(14) Uani 1 1 d . . .
H63A H -0.4117 -0.1043 1.1391 0.077 Uiso 1 1 calc R . .
H63B H -0.3205 -0.1163 1.1932 0.077 Uiso 1 1 calc R . .
C60 C -0.1842(6) -0.0038(4) 1.0595(5) 0.091(2) Uani 1 1 d . . .
H60A H -0.1395 0.0032 1.0982 0.109 Uiso 1 1 calc R . .
H60B H -0.1640 0.0481 1.0078 0.109 Uiso 1 1 calc R . .
C62 C -0.2657(5) -0.1503(4) 1.0830(4) 0.0668(15) Uani 1 1 d . . .
H62A H -0.3048 -0.1605 1.0420 0.080 Uiso 1 1 calc R . .
H62B H -0.2487 -0.2114 1.1176 0.080 Uiso 1 1 calc R . .
H2 H 0.257(5) 0.467(5) 0.312(4) 0.10(2) Uiso 1 1 d . . .
H1 H -0.017(3) 0.484(3) 0.290(3) 0.037(11) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.2854(8) . ?
Pt1 P3 2.3301(7) . ?
Pt1 P1 2.3341(7) . ?
P2 C26 1.828(3) . ?
P2 C20 1.833(3) . ?
P2 C32 1.837(3) . ?
Fe1 C18 1.770(4) . ?
Fe1 C17 1.783(3) . ?
Fe1 C19 1.785(3) . ?
Fe1 C16 1.786(3) . ?
Fe1 Si1 2.2917(9) . ?
Si1 N1 1.843(3) . ?
Si1 N2 1.846(3) . ?
Si1 P1 2.2176(11) . ?
P3 C50 1.817(3) . ?
P3 C44 1.829(3) . ?
P3 C38 1.836(3) . ?
N2 C1 1.332(4) . ?
N2 C12 1.482(4) . ?
N1 C1 1.338(4) . ?
N1 C8 1.484(4) . ?
O1 C16 1.144(4) . ?
O4 C19 1.149(4) . ?
O3 C18 1.162(4) . ?
C49 C44 1.387(4) . ?
C49 C48 1.389(5) . ?
O2 C17 1.151(4) . ?
C48 C47 1.390(5) . ?
C38 C39 1.385(5) . ?
C38 C43 1.393(5) . ?
C31 C30 1.390(5) . ?
C31 C26 1.395(5) . ?
C41 C40 1.386(5) . ?
C41 C42 1.389(5) . ?
C1 C2 1.498(4) . ?
C50 C55 1.395(4) . ?
C50 C51 1.396(4) . ?
C52 C53 1.382(5) . ?
C52 C51 1.397(5) . ?
C2 C3 1.376(5) . ?
C2 C7 1.403(5) . ?
C47 C46 1.388(5) . ?
C12 C13 1.521(5) . ?
C12 C14 1.534(5) . ?
C12 C15 1.537(5) . ?
C26 C27 1.398(5) . ?
C32 C37 1.385(5) . ?
C32 C33 1.396(5) . ?
C8 C9 1.523(5) . ?
C8 C10 1.529(5) . ?
C8 C11 1.532(5) . ?
C29 C30 1.383(5) . ?
C29 C28 1.389(6) . ?
C25 C24 1.391(5) . ?
C25 C20 1.402(5) . ?
C40 C39 1.388(5) . ?
C7 C6 1.389(5) . ?
C45 C46 1.380(5) . ?
C45 C44 1.395(5) . ?
C3 C4 1.391(5) . ?
C42 C43 1.382(5) . ?
C20 C21 1.391(5) . ?
C53 C54 1.392(5) . ?
C4 C5 1.381(6) . ?
C5 C6 1.381(6) . ?
C54 C55 1.393(5) . ?
C34 C35 1.381(5) . ?
C34 C33 1.383(5) . ?
C27 C28 1.380(5) . ?
C35 C36 1.376(6) . ?
C24 C23 1.372(7) . ?
C22 C23 1.384(7) . ?
C22 C21 1.387(5) . ?
C37 C36 1.407(5) . ?
O5 C59 1.415(5) . ?
O5 C56 1.419(6) . ?
C59 C58 1.508(7) . ?
C58 C57 1.504(7) . ?
C56 C57 1.501(7) . ?
C61 C60 1.459(9) . ?
C61 C62 1.489(8) . ?
O6 C60 1.408(8) . ?
O6 C63 1.421(7) . ?
C63 C62 1.472(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P3 102.05(3) . . ?
P2 Pt1 P1 164.20(3) . . ?
P3 Pt1 P1 92.37(3) . . ?
C26 P2 C20 105.68(15) . . ?
C26 P2 C32 99.00(15) . . ?
C20 P2 C32 104.34(15) . . ?
C26 P2 Pt1 114.37(10) . . ?
C20 P2 Pt1 117.44(11) . . ?
C32 P2 Pt1 113.92(10) . . ?
C18 Fe1 C17 124.62(16) . . ?
C18 Fe1 C19 117.38(16) . . ?
C17 Fe1 C19 116.91(15) . . ?
C18 Fe1 C16 93.47(15) . . ?
C17 Fe1 C16 93.37(15) . . ?
C19 Fe1 C16 93.56(15) . . ?
C18 Fe1 Si1 82.50(11) . . ?
C17 Fe1 Si1 86.46(10) . . ?
C19 Fe1 Si1 91.01(11) . . ?
C16 Fe1 Si1 174.95(11) . . ?
N1 Si1 N2 71.17(12) . . ?
N1 Si1 P1 107.73(9) . . ?
N2 Si1 P1 116.05(9) . . ?
N1 Si1 Fe1 117.87(9) . . ?
N2 Si1 Fe1 115.93(9) . . ?
P1 Si1 Fe1 118.76(4) . . ?
N1 Si1 C1 35.69(12) . . ?
N2 Si1 C1 35.51(12) . . ?
P1 Si1 C1 118.31(8) . . ?
Fe1 Si1 C1 122.69(8) . . ?
C50 P3 C44 104.15(14) . . ?
C50 P3 C38 105.51(14) . . ?
C44 P3 C38 97.07(14) . . ?
C50 P3 Pt1 108.51(10) . . ?
C44 P3 Pt1 118.75(10) . . ?
C38 P3 Pt1 120.92(11) . . ?
Si1 P1 Pt1 113.70(4) . . ?
C1 N2 C12 131.2(3) . . ?
C1 N2 Si1 90.9(2) . . ?
C12 N2 Si1 137.9(2) . . ?
C1 N1 C8 131.0(3) . . ?
C1 N1 Si1 90.9(2) . . ?
C8 N1 Si1 137.8(2) . . ?
C44 C49 C48 120.2(3) . . ?
C49 C48 C47 120.2(3) . . ?
C39 C38 C43 119.3(3) . . ?
C39 C38 P3 124.6(3) . . ?
C43 C38 P3 115.8(2) . . ?
C30 C31 C26 120.5(3) . . ?
C40 C41 C42 119.6(3) . . ?
N2 C1 N1 107.0(3) . . ?
N2 C1 C2 127.4(3) . . ?
N1 C1 C2 125.6(3) . . ?
N2 C1 Si1 53.60(15) . . ?
N1 C1 Si1 53.45(16) . . ?
C2 C1 Si1 176.7(2) . . ?
C55 C50 C51 118.6(3) . . ?
C55 C50 P3 119.8(2) . . ?
C51 C50 P3 121.4(2) . . ?
C53 C52 C51 120.2(3) . . ?
C3 C2 C7 120.3(3) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 119.1(3) . . ?
C46 C47 C48 119.5(3) . . ?
N2 C12 C13 106.4(3) . . ?
N2 C12 C14 109.6(3) . . ?
C13 C12 C14 108.9(3) . . ?
N2 C12 C15 111.2(3) . . ?
C13 C12 C15 109.2(3) . . ?
C14 C12 C15 111.3(3) . . ?
C31 C26 C27 118.9(3) . . ?
C31 C26 P2 120.2(2) . . ?
C27 C26 P2 120.7(2) . . ?
O1 C16 Fe1 178.8(3) . . ?
C37 C32 C33 118.1(3) . . ?
C37 C32 P2 125.5(3) . . ?
C33 C32 P2 116.4(2) . . ?
N1 C8 C9 111.6(3) . . ?
N1 C8 C10 109.7(3) . . ?
C9 C8 C10 110.9(3) . . ?
N1 C8 C11 106.1(3) . . ?
C9 C8 C11 108.5(3) . . ?
C10 C8 C11 110.0(3) . . ?
C30 C29 C28 120.0(3) . . ?
C24 C25 C20 120.1(4) . . ?
C41 C40 C39 120.6(3) . . ?
C6 C7 C2 119.3(3) . . ?
C46 C45 C44 120.5(3) . . ?
C2 C3 C4 120.1(3) . . ?
C43 C42 C41 119.8(3) . . ?
C42 C43 C38 120.8(3) . . ?
C38 C39 C40 119.9(3) . . ?
C21 C20 C25 118.6(3) . . ?
C21 C20 P2 118.7(3) . . ?
C25 C20 P2 122.5(3) . . ?
O3 C18 Fe1 178.3(3) . . ?
C52 C53 C54 119.7(3) . . ?
C5 C4 C3 119.7(4) . . ?
C6 C5 C4 120.8(3) . . ?
O4 C19 Fe1 174.9(3) . . ?
C53 C54 C55 120.1(3) . . ?
C35 C34 C33 119.8(4) . . ?
C5 C6 C7 119.9(3) . . ?
C45 C46 C47 120.3(3) . . ?
O2 C17 Fe1 177.2(3) . . ?
C54 C55 C50 120.7(3) . . ?
C28 C27 C26 120.4(3) . . ?
C34 C33 C32 121.6(3) . . ?
C27 C28 C29 120.3(3) . . ?
C36 C35 C34 119.7(4) . . ?
C23 C24 C25 120.7(4) . . ?
C23 C22 C21 120.2(4) . . ?
C49 C44 C45 119.2(3) . . ?
C49 C44 P3 121.4(2) . . ?
C45 C44 P3 119.1(2) . . ?
C32 C37 C36 120.2(4) . . ?
C29 C30 C31 119.9(3) . . ?
C50 C51 C52 120.7(3) . . ?
C35 C36 C37 120.5(3) . . ?
C22 C21 C20 120.6(4) . . ?
C24 C23 C22 119.8(4) . . ?
C59 O5 C56 106.7(4) . . ?
O5 C59 C58 104.6(4) . . ?
C57 C58 C59 103.0(4) . . ?
O5 C56 C57 107.6(4) . . ?
C56 C57 C58 104.6(4) . . ?
C60 C61 C62 105.3(5) . . ?
C60 O6 C63 105.7(4) . . ?
O6 C63 C62 106.1(4) . . ?
O6 C60 C61 108.4(5) . . ?
C63 C62 C61 104.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.471
_refine_diff_density_min         -2.109
_refine_diff_density_rms         0.114
