# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1038403'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H48 Fe3 N36 O6 Pt3, 8(O)'
_chemical_formula_sum            'C66 H48 Fe3 N36 O14 Pt3'
_chemical_formula_weight         2322.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.1751(17)
_cell_length_b                   13.735(2)
_cell_length_c                   15.885(3)
_cell_angle_alpha                107.988(4)
_cell_angle_beta                 107.187(4)
_cell_angle_gamma                95.713(4)
_cell_volume                     1972.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.195
_cell_measurement_theta_max      0.553

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    5.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2695
_exptl_absorpt_correction_T_max  0.5888
_exptl_absorpt_process_details   'SADABS - Bruker- V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8062
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         26.45
_reflns_number_total             8062
_reflns_number_gt                6591
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997), X-SEED'
_computing_molecular_graphics    POV_RAY
_computing_publication_material  CHECKCIF

_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)+(0.0694P)²+2.9527P] 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         8062
_refine_ls_number_parameters     553
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Pt1 Pt 0.5000 1.0000 0.0000 0.01199(10) Uani 1 2 d S . .
Pt2 Pt 1.16440(2) 1.02181(2) 0.340704(15) 0.01101(9) Uani 1 1 d . . .
Fe1 Fe 1.0000 1.0000 0.0000 0.0110(3) Uani 1 2 d S . .
Fe2 Fe 0.66089(8) 1.01391(7) 0.33731(5) 0.00993(19) Uani 1 1 d . . .
N2 N 0.8024(6) 0.9831(5) -0.0059(4) 0.0176(12) Uani 1 1 d . . .
O3 O 0.4022(5) 0.3369(4) 0.1205(3) 0.0244(11) Uani 1 1 d . . .
H3 H 0.3958 0.2752 0.1198 0.029 Uiso 1 1 calc R . .
N11 N 0.7166(5) 1.1683(4) 0.3961(3) 0.0115(11) Uani 1 1 d . . .
N4 N 0.6047(5) 1.0203(4) 0.2125(4) 0.0110(11) Uani 1 1 d . . .
N1 N 1.0644(5) 1.0309(4) 0.1370(4) 0.0154(12) Uani 1 1 d . . .
N5 N 0.4728(6) 1.0218(4) 0.3393(4) 0.0172(12) Uani 1 1 d . . .
N12 N 0.6452(6) 1.2377(4) 0.3635(4) 0.0162(12) Uani 1 1 d . . .
N18 N 0.4062(6) 0.6200(4) 0.1004(4) 0.0187(12) Uani 1 1 d . . .
C4 C 0.5663(6) 1.0130(5) 0.1342(4) 0.0098(12) Uani 1 1 d . . .
N17 N 0.4981(5) 0.7005(4) 0.1824(4) 0.0143(11) Uani 1 1 d . . .
O2 O 1.1827(5) 1.4533(4) 0.6973(3) 0.0260(12) Uani 1 1 d . . .
H2 H 1.1167 1.4130 0.6489 0.031 Uiso 1 1 calc R . .
N6 N 0.7223(5) 1.0017(4) 0.4615(4) 0.0119(11) Uani 1 1 d . . .
C3 C 0.9671(7) 1.0138(5) 0.3390(5) 0.0165(14) Uani 1 1 d . . .
N14 N 0.9375(6) 1.4013(4) 0.5649(4) 0.0171(12) Uani 1 1 d . . .
O1 O 1.4363(6) 1.5247(4) 0.3488(4) 0.0407(15) Uani 1 1 d . . .
H1 H 1.5119 1.5531 0.3945 0.049 Uiso 1 1 calc R . .
N9 N 1.0243(6) 1.3208(5) 0.0771(4) 0.0204(13) Uani 1 1 d . . .
N13 N 0.8290(5) 1.3258(4) 0.4888(4) 0.0146(11) Uani 1 1 d . . .
C31 C 0.1879(7) 0.2490(6) -0.1304(5) 0.0262(16) Uani 1 1 d . . .
H31 H 0.1401 0.1863 -0.1826 0.031 Uiso 1 1 calc R . .
C16 C 0.8245(7) 1.2219(5) 0.4706(4) 0.0163(14) Uani 1 1 d . . .
H16 H 0.8901 1.1930 0.5069 0.020 Uiso 1 1 calc R . .
C15 C 1.3634(7) 1.5996(6) 0.3338(5) 0.0230(16) Uani 1 1 d . . .
N8 N 0.8935(6) 1.1817(5) -0.0429(4) 0.0244(13) Uani 1 1 d . . .
C1 C 1.1013(6) 1.0317(5) 0.2134(4) 0.0121(13) Uani 1 1 d . . .
C25 C 0.6088(7) 0.6971(6) 0.2535(5) 0.0184(14) Uani 1 1 d . . .
H25 H 0.6358 0.6348 0.2600 0.022 Uiso 1 1 calc R . .
N15 N 0.6020(5) 0.8594(4) 0.2763(3) 0.0129(11) Uani 1 1 d . . .
N16 N 0.6729(6) 0.7915(5) 0.3117(4) 0.0176(12) Uani 1 1 d . . .
C5 C 1.2324(6) 1.0072(5) 0.4662(4) 0.0106(12) Uani 1 1 d . . .
N10 N 1.0661(6) 1.4280(5) 0.1295(4) 0.0211(13) Uani 1 1 d . . .
C2 C 0.6910(7) 0.9891(6) -0.0045(5) 0.0199(15) Uani 1 1 d . . .
C19 C 1.0389(7) 1.5761(5) 0.6652(4) 0.0165(14) Uani 1 1 d . . .
N7 N 0.9933(5) 1.1521(4) 0.0194(4) 0.0149(11) Uani 1 1 d . . .
C32 C 0.2613(7) 0.2432(6) -0.0440(5) 0.0218(15) Uani 1 1 d . . .
H32 H 0.2640 0.1772 -0.0369 0.026 Uiso 1 1 calc R . .
N3 N 0.8517(6) 1.0095(4) 0.3355(4) 0.0148(11) Uani 1 1 d . . .
C10 C 1.2371(7) 1.5675(5) 0.2567(5) 0.0185(14) Uani 1 1 d . . .
C29 C 0.2536(7) 0.4371(5) -0.0658(4) 0.0189(14) Uani 1 1 d . . .
H29 H 0.2504 0.5027 -0.0737 0.023 Uiso 1 1 calc R . .
C11 C 1.1674(7) 1.6449(6) 0.2373(5) 0.0278(17) Uani 1 1 d . . .
H11 H 1.0824 1.6247 0.1848 0.033 Uiso 1 1 calc R . .
C27 C 0.4090(7) 0.5277(6) 0.1032(5) 0.0198(15) Uani 1 1 d . . .
H27 H 0.4649 0.5205 0.1597 0.024 Uiso 1 1 calc R . .
C20 C 1.0245(7) 1.6811(6) 0.6904(5) 0.0242(16) Uani 1 1 d . . .
H20 H 0.9446 1.6986 0.6537 0.029 Uiso 1 1 calc R . .
C30 C 0.1834(7) 0.3452(6) -0.1417(5) 0.0226(15) Uani 1 1 d . . .
H30 H 0.1325 0.3480 -0.2013 0.027 Uiso 1 1 calc R . .
C26 C 0.4986(7) 0.8028(5) 0.1993(4) 0.0165(14) Uani 1 1 d . . .
H26 H 0.4332 0.8298 0.1608 0.020 Uiso 1 1 calc R . .
C8 C 0.9137(7) 1.2835(6) -0.0057(5) 0.0255(16) Uani 1 1 d . . .
H8 H 0.8590 1.3256 -0.0327 0.031 Uiso 1 1 calc R . .
C18 C 0.9277(7) 1.4972(5) 0.5859(5) 0.0173(14) Uani 1 1 d . . .
H18 H 0.8489 1.5166 0.5502 0.021 Uiso 1 1 calc R . .
C33 C 0.3312(7) 0.3359(6) 0.0327(5) 0.0193(14) Uani 1 1 d . . .
C13 C 1.3439(7) 1.7797(6) 0.3691(5) 0.0242(16) Uani 1 1 d . . .
H13 H 1.3801 1.8516 0.4070 0.029 Uiso 1 1 calc R . .
C14 C 1.4142(7) 1.7049(6) 0.3896(5) 0.0221(15) Uani 1 1 d . . .
H14 H 1.4985 1.7255 0.4425 0.027 Uiso 1 1 calc R . .
C28 C 0.3293(7) 0.4339(5) 0.0226(4) 0.0152(13) Uani 1 1 d . . .
C7 C 1.0695(7) 1.2361(5) 0.0904(4) 0.0164(14) Uani 1 1 d . . .
H7 H 1.1450 1.2373 0.1432 0.020 Uiso 1 1 calc R . .
C12 C 1.2178(8) 1.7491(6) 0.2914(5) 0.0319(18) Uani 1 1 d . . .
H12 H 1.1681 1.8001 0.2766 0.038 Uiso 1 1 calc R . .
C22 C 1.2405(7) 1.7334(6) 0.8196(5) 0.0230(15) Uani 1 1 d . . .
H22 H 1.3095 1.7865 0.8726 0.028 Uiso 1 1 calc R . .
C21 C 1.1241(7) 1.7594(6) 0.7672(5) 0.0221(15) Uani 1 1 d . . .
H21 H 1.1126 1.8298 0.7837 0.027 Uiso 1 1 calc R . .
C23 C 1.2577(7) 1.6309(6) 0.7959(5) 0.0254(16) Uani 1 1 d . . .
H23 H 1.3384 1.6145 0.8327 0.030 Uiso 1 1 calc R . .
C6 C 1.3598(7) 1.0246(6) 0.3388(5) 0.0178(14) Uani 1 1 d U . .
C9 C 1.1830(7) 1.4569(5) 0.1984(4) 0.0199(14) Uani 1 1 d . . .
H9 H 1.2346 1.4062 0.2116 0.024 Uiso 1 1 calc R . .
C17 C 0.7145(7) 1.3320(5) 0.4200(5) 0.0171(14) Uani 1 1 d . . .
H17 H 0.6895 1.3951 0.4144 0.021 Uiso 1 1 calc R . .
C24 C 1.1587(7) 1.5517(5) 0.7189(5) 0.0189(14) Uani 1 1 d . . .
O5 O 1.3129(5) 1.3989(4) 0.5253(3) 0.0250(11) Uani 1 1 d . . .
O6 O 1.1473(5) 1.2342(4) 0.5334(3) 0.0240(11) Uani 1 1 d . . .
O4 O 1.3291(5) 1.3348(4) 0.3529(4) 0.0335(13) Uani 1 1 d . . .
O7 O 0.3926(5) 0.1915(4) 0.2072(3) 0.0203(10) Uani 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 C4 1.980(6) 2_675 ?
Pt1 C4 1.980(6) . ?
Pt1 C2 1.985(7) 2_675 ?
Pt1 C2 1.985(7) . ?
Pt2 C1 1.984(6) . ?
Pt2 C5 1.988(6) . ?
Pt2 C3 1.991(6) . ?
Pt2 C6 1.995(6) . ?
Fe1 N1 1.969(5) 2_775 ?
Fe1 N1 1.969(5) . ?
Fe1 N2 1.972(6) 2_775 ?
Fe1 N2 1.972(6) . ?
Fe1 N7 2.026(5) . ?
Fe1 N7 2.026(5) 2_775 ?
Fe2 N4 1.927(5) . ?
Fe2 N5 1.937(6) . ?
Fe2 N6 1.950(5) . ?
Fe2 N3 1.956(5) . ?
Fe2 N11 1.979(5) . ?
Fe2 N15 1.984(5) . ?
N2 C2 1.150(9) . ?
O3 C33 1.363(7) . ?
O3 H3 0.8400 . ?
N11 C16 1.296(8) . ?
N11 N12 1.388(7) . ?
N4 C4 1.157(8) . ?
N1 C1 1.156(8) . ?
N5 C6 1.151(8) 1_455 ?
N12 C17 1.305(9) . ?
N18 C27 1.284(9) . ?
N18 N17 1.407(7) . ?
N17 C26 1.347(8) . ?
N17 C25 1.355(8) . ?
O2 C24 1.354(8) . ?
O2 H2 0.8400 . ?
N6 C5 1.155(8) 2_776 ?
C3 N3 1.154(8) . ?
N14 C18 1.276(8) . ?
N14 N13 1.402(7) . ?
O1 C15 1.364(9) . ?
O1 H1 0.8400 . ?
N9 C7 1.346(9) . ?
N9 C8 1.361(9) . ?
N9 N10 1.397(8) . ?
N13 C16 1.359(8) . ?
N13 C17 1.372(8) . ?
C31 C32 1.386(10) . ?
C31 C30 1.391(10) . ?
C31 H31 0.9500 . ?
C16 H16 0.9500 . ?
C15 C14 1.391(10) . ?
C15 C10 1.403(9) . ?
N8 C8 1.307(9) . ?
N8 N7 1.384(7) . ?
C25 N16 1.302(9) . ?
C25 H25 0.9500 . ?
N15 C26 1.302(8) . ?
N15 N16 1.386(7) . ?
C5 N6 1.155(8) 2_776 ?
N10 C9 1.281(8) . ?
C19 C24 1.404(9) . ?
C19 C20 1.407(10) . ?
C19 C18 1.454(9) . ?
N7 C7 1.307(8) . ?
C32 C33 1.401(10) . ?
C32 H32 0.9500 . ?
C10 C11 1.397(10) . ?
C10 C9 1.461(10) . ?
C29 C30 1.389(9) . ?
C29 C28 1.404(9) . ?
C29 H29 0.9500 . ?
C11 C12 1.373(10) . ?
C11 H11 0.9500 . ?
C27 C28 1.456(9) . ?
C27 H27 0.9500 . ?
C20 C21 1.384(10) . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
C26 H26 0.9500 . ?
C8 H8 0.9500 . ?
C18 H18 0.9500 . ?
C33 C28 1.405(10) . ?
C13 C14 1.374(10) . ?
C13 C12 1.408(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C22 C21 1.381(9) . ?
C22 C23 1.384(10) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.387(9) . ?
C23 H23 0.9500 . ?
C6 N5 1.151(8) 1_655 ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?

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
C4 Pt1 C4 179.999(2) 2_675 . ?
C4 Pt1 C2 90.0(3) 2_675 2_675 ?
C4 Pt1 C2 90.0(3) . 2_675 ?
C4 Pt1 C2 90.0(3) 2_675 . ?
C4 Pt1 C2 90.0(3) . . ?
C2 Pt1 C2 180.0 2_675 . ?
C1 Pt2 C5 177.4(2) . . ?
C1 Pt2 C3 88.9(2) . . ?
C5 Pt2 C3 92.9(2) . . ?
C1 Pt2 C6 90.4(3) . . ?
C5 Pt2 C6 87.8(3) . . ?
C3 Pt2 C6 177.9(3) . . ?
N1 Fe1 N1 179.999(1) 2_775 . ?
N1 Fe1 N2 90.6(2) 2_775 2_775 ?
N1 Fe1 N2 89.4(2) . 2_775 ?
N1 Fe1 N2 89.4(2) 2_775 . ?
N1 Fe1 N2 90.6(2) . . ?
N2 Fe1 N2 179.999(1) 2_775 . ?
N1 Fe1 N7 88.8(2) 2_775 . ?
N1 Fe1 N7 91.2(2) . . ?
N2 Fe1 N7 94.3(2) 2_775 . ?
N2 Fe1 N7 85.7(2) . . ?
N1 Fe1 N7 91.2(2) 2_775 2_775 ?
N1 Fe1 N7 88.8(2) . 2_775 ?
N2 Fe1 N7 85.7(2) 2_775 2_775 ?
N2 Fe1 N7 94.3(2) . 2_775 ?
N7 Fe1 N7 180.000(2) . 2_775 ?
N4 Fe2 N5 89.8(2) . . ?
N4 Fe2 N6 177.2(2) . . ?
N5 Fe2 N6 92.2(2) . . ?
N4 Fe2 N3 89.8(2) . . ?
N5 Fe2 N3 178.6(2) . . ?
N6 Fe2 N3 88.3(2) . . ?
N4 Fe2 N11 91.7(2) . . ?
N5 Fe2 N11 89.3(2) . . ?
N6 Fe2 N11 90.4(2) . . ?
N3 Fe2 N11 89.3(2) . . ?
N4 Fe2 N15 87.4(2) . . ?
N5 Fe2 N15 90.0(2) . . ?
N6 Fe2 N15 90.5(2) . . ?
N3 Fe2 N15 91.3(2) . . ?
N11 Fe2 N15 178.9(2) . . ?
C2 N2 Fe1 169.9(6) . . ?
C33 O3 H3 109.5 . . ?
C16 N11 N12 108.5(5) . . ?
C16 N11 Fe2 126.5(4) . . ?
N12 N11 Fe2 125.0(4) . . ?
C4 N4 Fe2 172.9(5) . . ?
C1 N1 Fe1 168.8(5) . . ?
C6 N5 Fe2 178.5(7) 1_455 . ?
C17 N12 N11 106.9(5) . . ?
C27 N18 N17 113.8(5) . . ?
N4 C4 Pt1 179.8(7) . . ?
C26 N17 C25 105.6(5) . . ?
C26 N17 N18 123.4(5) . . ?
C25 N17 N18 130.6(5) . . ?
C24 O2 H2 109.5 . . ?
C5 N6 Fe2 174.9(5) 2_776 . ?
N3 C3 Pt2 178.1(6) . . ?
C18 N14 N13 118.5(5) . . ?
C15 O1 H1 109.5 . . ?
C7 N9 C8 105.8(6) . . ?
C7 N9 N10 133.6(6) . . ?
C8 N9 N10 120.6(6) . . ?
C16 N13 C17 105.7(5) . . ?
C16 N13 N14 121.0(5) . . ?
C17 N13 N14 133.2(5) . . ?
C32 C31 C30 120.9(7) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
N11 C16 N13 109.4(6) . . ?
N11 C16 H16 125.3 . . ?
N13 C16 H16 125.3 . . ?
O1 C15 C14 121.9(7) . . ?
O1 C15 C10 117.6(7) . . ?
C14 C15 C10 120.4(7) . . ?
C8 N8 N7 106.0(5) . . ?
N1 C1 Pt2 175.7(6) . . ?
N16 C25 N17 110.3(6) . . ?
N16 C25 H25 124.9 . . ?
N17 C25 H25 124.9 . . ?
C26 N15 N16 107.6(5) . . ?
C26 N15 Fe2 129.5(4) . . ?
N16 N15 Fe2 122.9(4) . . ?
C25 N16 N15 106.6(5) . . ?
N6 C5 Pt2 176.9(5) 2_776 . ?
C9 N10 N9 115.8(6) . . ?
N2 C2 Pt1 179.1(6) . . ?
C24 C19 C20 118.6(6) . . ?
C24 C19 C18 122.7(6) . . ?
C20 C19 C18 118.7(6) . . ?
C7 N7 N8 108.5(5) . . ?
C7 N7 Fe1 129.0(4) . . ?
N8 N7 Fe1 122.4(4) . . ?
C31 C32 C33 119.2(7) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C3 N3 Fe2 175.3(6) . . ?
C11 C10 C15 117.8(7) . . ?
C11 C10 C9 121.7(6) . . ?
C15 C10 C9 120.5(6) . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C12 C11 C10 122.1(7) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N18 C27 C28 122.0(6) . . ?
N18 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C29 C30 C31 119.9(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N15 C26 N17 109.9(5) . . ?
N15 C26 H26 125.1 . . ?
N17 C26 H26 125.1 . . ?
N8 C8 N9 110.4(6) . . ?
N8 C8 H8 124.8 . . ?
N9 C8 H8 124.8 . . ?
N14 C18 C19 119.0(6) . . ?
N14 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
O3 C33 C32 122.7(6) . . ?
O3 C33 C28 116.5(6) . . ?
C32 C33 C28 120.8(6) . . ?
C14 C13 C12 119.5(7) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.9(7) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C33 C28 C29 118.6(6) . . ?
C33 C28 C27 118.7(6) . . ?
C29 C28 C27 122.6(6) . . ?
N7 C7 N9 109.3(6) . . ?
N7 C7 H7 125.3 . . ?
N9 C7 H7 125.3 . . ?
C11 C12 C13 119.3(7) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C21 C22 C23 120.7(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C20 C21 C22 118.9(7) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C24 C23 C22 120.9(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N5 C6 Pt2 176.4(6) 1_655 . ?
N10 C9 C10 120.1(6) . . ?
N10 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N12 C17 N13 109.5(6) . . ?
N12 C17 H17 125.2 . . ?
N13 C17 H17 125.2 . . ?
O2 C24 C23 118.5(6) . . ?
O2 C24 C19 122.2(6) . . ?
C23 C24 C19 119.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.223

# start Validation Reply Form
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O4 Check 
RESPONSE: hydrogen atoms not attached to solvent water 
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O4     ..  O5      ..       2.67 Ang.  
RESPONSE: short hydrogen bonding interactions between solvent water
;
# end Validation Reply Form
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1038404'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H48 Fe3 N36 O6 Pt3, 8(O)'
_chemical_formula_sum            'C66 H48 Fe3 N36 O14 Pt3'
_chemical_formula_weight         2322.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.1859(17)
_cell_length_b                   13.756(2)
_cell_length_c                   15.908(3)
_cell_angle_alpha                108.017(4)
_cell_angle_beta                 107.260(4)
_cell_angle_gamma                95.777(4)
_cell_volume                     1978.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.196
_cell_measurement_theta_max      0.554

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    5.905
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2704
_exptl_absorpt_correction_T_max  0.5897
_exptl_absorpt_process_details   'SADABS - Bruker- V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8084
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         26.45
_reflns_number_total             8084
_reflns_number_gt                6481
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997), X-SEED'
_computing_molecular_graphics    POV_RAY
_computing_publication_material  CHECKCIF

_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)+(0.0659P)²+1.9657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    const
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8084
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
Pt1 Pt 0.5000 1.0000 0.0000 0.01450(10) Uani 1 2 d S . .
Pt2 Pt 1.16483(2) 1.02156(2) 0.341239(16) 0.01312(9) Uani 1 1 d . . .
Fe1 Fe 1.0000 1.0000 0.0000 0.0118(3) Uani 1 2 d S . .
Fe2 Fe 0.66106(8) 1.01405(7) 0.33713(5) 0.01133(19) Uani 1 1 d . . .
N2 N 0.8007(6) 0.9823(5) -0.0057(4) 0.0199(12) Uani 1 1 d . . .
O3 O 0.4013(5) 0.3372(4) 0.1206(3) 0.0308(12) Uani 1 1 d . . .
H3 H 0.3946 0.2754 0.1195 0.037 Uiso 1 1 calc R . .
N11 N 0.7167(5) 1.1682(4) 0.3957(3) 0.0141(11) Uani 1 1 d . . .
N4 N 0.6044(5) 1.0203(4) 0.2124(4) 0.0138(11) Uani 1 1 d . . .
N1 N 1.0655(5) 1.0319(4) 0.1386(4) 0.0172(12) Uani 1 1 d . . .
N5 N 0.4728(6) 1.0216(4) 0.3393(4) 0.0178(12) Uani 1 1 d . . .
N12 N 0.6456(6) 1.2375(5) 0.3634(4) 0.0194(12) Uani 1 1 d . . .
N18 N 0.4065(6) 0.6197(4) 0.1004(4) 0.0196(12) Uani 1 1 d . . .
C4 C 0.5660(6) 1.0128(5) 0.1339(4) 0.0123(13) Uani 1 1 d . . .
N17 N 0.4988(6) 0.7003(4) 0.1823(4) 0.0178(12) Uani 1 1 d . . .
O2 O 1.1829(5) 1.4537(4) 0.6975(3) 0.0323(13) Uani 1 1 d . . .
H2 H 1.1172 1.4131 0.6491 0.039 Uiso 1 1 calc R . .
N6 N 0.7226(5) 1.0021(4) 0.4607(4) 0.0142(11) Uani 1 1 d . . .
C3 C 0.9672(7) 1.0144(5) 0.3394(5) 0.0188(14) Uani 1 1 d . . .
N14 N 0.9377(6) 1.4011(4) 0.5647(4) 0.0202(12) Uani 1 1 d . . .
O1 O 1.4360(6) 1.5254(4) 0.3494(4) 0.0512(18) Uani 1 1 d . . .
H1 H 1.5117 1.5536 0.3951 0.061 Uiso 1 1 calc R . .
N9 N 1.0234(6) 1.3225(5) 0.0772(4) 0.0213(13) Uani 1 1 d . . .
N13 N 0.8288(5) 1.3261(4) 0.4889(4) 0.0176(12) Uani 1 1 d . . .
C31 C 0.1876(8) 0.2497(6) -0.1291(5) 0.0295(17) Uani 1 1 d . . .
H31 H 0.1373 0.1871 -0.1806 0.035 Uiso 1 1 calc R . .
C16 C 0.8248(7) 1.2228(5) 0.4704(4) 0.0180(14) Uani 1 1 d . . .
H16 H 0.8911 1.1944 0.5066 0.022 Uiso 1 1 calc R . .
C15 C 1.3640(8) 1.5999(6) 0.3346(5) 0.0284(17) Uani 1 1 d . . .
N8 N 0.8930(6) 1.1835(5) -0.0424(4) 0.0285(14) Uani 1 1 d . . .
C1 C 1.1015(6) 1.0310(5) 0.2138(4) 0.0136(13) Uani 1 1 d . . .
C25 C 0.6088(7) 0.6979(5) 0.2535(4) 0.0185(14) Uani 1 1 d . . .
H25 H 0.6357 0.6358 0.2603 0.022 Uiso 1 1 calc R . .
N15 N 0.6019(5) 0.8595(4) 0.2763(3) 0.0148(11) Uani 1 1 d . . .
N16 N 0.6732(6) 0.7923(5) 0.3116(4) 0.0197(12) Uani 1 1 d . . .
C5 C 1.2329(6) 1.0073(5) 0.4666(4) 0.0133(13) Uani 1 1 d . . .
N10 N 1.0668(6) 1.4294(5) 0.1302(4) 0.0264(14) Uani 1 1 d . . .
C2 C 0.6904(7) 0.9887(6) -0.0044(5) 0.0198(15) Uani 1 1 d . . .
C19 C 1.0396(7) 1.5756(6) 0.6645(5) 0.0227(15) Uani 1 1 d . . .
N7 N 0.9925(6) 1.1536(4) 0.0190(4) 0.0189(12) Uani 1 1 d . . .
C32 C 0.2625(8) 0.2440(6) -0.0440(5) 0.0265(16) Uani 1 1 d . . .
H32 H 0.2676 0.1780 -0.0375 0.032 Uiso 1 1 calc R . .
N3 N 0.8529(6) 1.0103(4) 0.3360(4) 0.0165(12) Uani 1 1 d . . .
C10 C 1.2379(7) 1.5693(6) 0.2577(5) 0.0227(15) Uani 1 1 d . . .
C29 C 0.2545(7) 0.4370(6) -0.0659(5) 0.0231(15) Uani 1 1 d . . .
H29 H 0.2521 0.5023 -0.0743 0.028 Uiso 1 1 calc R . .
C11 C 1.1680(8) 1.6455(6) 0.2375(5) 0.0314(18) Uani 1 1 d . . .
H11 H 1.0836 1.6257 0.1846 0.038 Uiso 1 1 calc R . .
C27 C 0.4089(7) 0.5285(5) 0.1030(5) 0.0200(15) Uani 1 1 d . . .
H27 H 0.4645 0.5214 0.1596 0.024 Uiso 1 1 calc R . .
C20 C 1.0247(8) 1.6818(6) 0.6907(5) 0.0271(17) Uani 1 1 d . . .
H20 H 0.9444 1.6997 0.6550 0.033 Uiso 1 1 calc R . .
C30 C 0.1839(7) 0.3451(6) -0.1412(5) 0.0266(16) Uani 1 1 d . . .
H30 H 0.1330 0.3474 -0.2010 0.032 Uiso 1 1 calc R . .
C26 C 0.4983(7) 0.8024(5) 0.1994(4) 0.0180(14) Uani 1 1 d . . .
H26 H 0.4321 0.8289 0.1611 0.022 Uiso 1 1 calc R . .
C8 C 0.9139(8) 1.2851(6) -0.0061(5) 0.0315(18) Uani 1 1 d . . .
H8 H 0.8604 1.3270 -0.0339 0.038 Uiso 1 1 calc R . .
C18 C 0.9282(7) 1.4967(5) 0.5862(5) 0.0215(15) Uani 1 1 d . . .
H18 H 0.8488 1.5160 0.5512 0.026 Uiso 1 1 calc R . .
C33 C 0.3314(7) 0.3368(6) 0.0330(5) 0.0233(15) Uani 1 1 d . . .
C13 C 1.3437(8) 1.7791(6) 0.3704(5) 0.0285(17) Uani 1 1 d . . .
H13 H 1.3789 1.8508 0.4093 0.034 Uiso 1 1 calc R . .
C14 C 1.4159(8) 1.7054(6) 0.3910(5) 0.0263(16) Uani 1 1 d . . .
H14 H 1.5008 1.7261 0.4435 0.032 Uiso 1 1 calc R . .
C28 C 0.3294(7) 0.4342(5) 0.0222(5) 0.0206(15) Uani 1 1 d . . .
C7 C 1.0691(7) 1.2372(6) 0.0906(5) 0.0205(15) Uani 1 1 d . . .
H7 H 1.1443 1.2381 0.1434 0.025 Uiso 1 1 calc R . .
C12 C 1.2201(9) 1.7501(6) 0.2934(6) 0.040(2) Uani 1 1 d . . .
H12 H 1.1716 1.8016 0.2792 0.048 Uiso 1 1 calc R . .
C22 C 1.2404(8) 1.7339(6) 0.8195(5) 0.0274(17) Uani 1 1 d . . .
H22 H 1.3091 1.7872 0.8725 0.033 Uiso 1 1 calc R . .
C21 C 1.1253(7) 1.7585(6) 0.7670(5) 0.0266(16) Uani 1 1 d . . .
H21 H 1.1146 1.8290 0.7832 0.032 Uiso 1 1 calc R . .
C23 C 1.2574(8) 1.6309(6) 0.7957(5) 0.0322(18) Uani 1 1 d . . .
H23 H 1.3380 1.6144 0.8325 0.039 Uiso 1 1 calc R . .
C6 C 1.3606(6) 1.0250(6) 0.3399(5) 0.0194(15) Uani 1 1 d . . .
C9 C 1.1824(7) 1.4581(6) 0.1989(5) 0.0235(15) Uani 1 1 d . . .
H9 H 1.2335 1.4073 0.2123 0.028 Uiso 1 1 calc R . .
C17 C 0.7144(7) 1.3313(5) 0.4208(5) 0.0200(14) Uani 1 1 d . . .
H17 H 0.6884 1.3942 0.4157 0.024 Uiso 1 1 calc R . .
C24 C 1.1580(8) 1.5525(6) 0.7190(5) 0.0255(16) Uani 1 1 d . . .
O5 O 1.3138(5) 1.3990(4) 0.5251(3) 0.0330(13) Uani 1 1 d . . .
O6 O 1.1485(5) 1.2342(4) 0.5333(3) 0.0291(12) Uani 1 1 d . . .
O4 O 1.3285(6) 1.3349(5) 0.3525(4) 0.0420(14) Uani 1 1 d . . .
O7 O 0.3941(5) 0.1927(4) 0.2074(3) 0.0228(11) Uani 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 C4 1.978(6) . ?
Pt1 C4 1.978(6) 2_675 ?
Pt1 C2 1.981(7) . ?
Pt1 C2 1.981(7) 2_675 ?
Pt2 C1 1.987(6) . ?
Pt2 C5 1.987(6) . ?
Pt2 C3 1.997(6) . ?
Pt2 C6 1.997(6) . ?
Fe1 N2 1.992(6) . ?
Fe1 N2 1.992(6) 2_775 ?
Fe1 N1 1.992(5) 2_775 ?
Fe1 N1 1.992(5) . ?
Fe1 N7 2.052(6) 2_775 ?
Fe1 N7 2.052(6) . ?
Fe2 N4 1.926(5) . ?
Fe2 N5 1.941(6) . ?
Fe2 N6 1.943(5) . ?
Fe2 N3 1.965(5) . ?
Fe2 N11 1.977(5) . ?
Fe2 N15 1.986(5) . ?
N2 C2 1.142(9) . ?
O3 C33 1.362(8) . ?
O3 H3 0.8400 . ?
N11 C16 1.302(8) . ?
N11 N12 1.385(7) . ?
N4 C4 1.161(8) . ?
N1 C1 1.147(8) . ?
N5 C6 1.151(8) 1_455 ?
N12 C17 1.303(9) . ?
N18 C27 1.270(9) . ?
N18 N17 1.407(7) . ?
N17 C26 1.346(8) . ?
N17 C25 1.348(8) . ?
O2 C24 1.364(9) . ?
O2 H2 0.8400 . ?
N6 C5 1.162(8) 2_776 ?
C3 N3 1.144(9) . ?
N14 C18 1.275(9) . ?
N14 N13 1.398(7) . ?
O1 C15 1.357(9) . ?
O1 H1 0.8400 . ?
N9 C7 1.358(9) . ?
N9 C8 1.360(9) . ?
N9 N10 1.397(8) . ?
N13 C16 1.353(9) . ?
N13 C17 1.361(8) . ?
C31 C32 1.373(10) . ?
C31 C30 1.386(10) . ?
C31 H31 0.9500 . ?
C16 H16 0.9500 . ?
C15 C14 1.396(10) . ?
C15 C10 1.401(10) . ?
N8 C8 1.303(10) . ?
N8 N7 1.378(7) . ?
C25 N16 1.303(9) . ?
C25 H25 0.9500 . ?
N15 C26 1.304(8) . ?
N15 N16 1.383(7) . ?
C5 N6 1.162(8) 2_776 ?
N10 C9 1.270(8) . ?
C19 C24 1.391(10) . ?
C19 C20 1.427(10) . ?
C19 C18 1.447(10) . ?
N7 C7 1.308(9) . ?
C32 C33 1.403(10) . ?
C32 H32 0.9500 . ?
C10 C11 1.391(10) . ?
C10 C9 1.470(10) . ?
C29 C30 1.386(9) . ?
C29 C28 1.397(9) . ?
C29 H29 0.9500 . ?
C11 C12 1.384(11) . ?
C11 H11 0.9500 . ?
C27 C28 1.460(9) . ?
C27 H27 0.9500 . ?
C20 C21 1.374(10) . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
C26 H26 0.9500 . ?
C8 H8 0.9500 . ?
C18 H18 0.9500 . ?
C33 C28 1.404(10) . ?
C13 C14 1.374(10) . ?
C13 C12 1.388(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C22 C21 1.364(10) . ?
C22 C23 1.392(11) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.382(10) . ?
C23 H23 0.9500 . ?
C6 N5 1.151(8) 1_655 ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?

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
C4 Pt1 C4 179.999(1) . 2_675 ?
C4 Pt1 C2 90.0(3) . . ?
C4 Pt1 C2 90.0(3) 2_675 . ?
C4 Pt1 C2 90.0(3) . 2_675 ?
C4 Pt1 C2 90.0(3) 2_675 2_675 ?
C2 Pt1 C2 180.000(1) . 2_675 ?
C1 Pt2 C5 177.4(2) . . ?
C1 Pt2 C3 88.7(3) . . ?
C5 Pt2 C3 93.0(3) . . ?
C1 Pt2 C6 90.5(3) . . ?
C5 Pt2 C6 87.7(3) . . ?
C3 Pt2 C6 178.4(3) . . ?
N2 Fe1 N2 180.0(3) . 2_775 ?
N2 Fe1 N1 89.6(2) . 2_775 ?
N2 Fe1 N1 90.4(2) 2_775 2_775 ?
N2 Fe1 N1 90.4(2) . . ?
N2 Fe1 N1 89.6(2) 2_775 . ?
N1 Fe1 N1 179.999(1) 2_775 . ?
N2 Fe1 N7 94.3(2) . 2_775 ?
N2 Fe1 N7 85.7(2) 2_775 2_775 ?
N1 Fe1 N7 91.2(2) 2_775 2_775 ?
N1 Fe1 N7 88.8(2) . 2_775 ?
N2 Fe1 N7 85.7(2) . . ?
N2 Fe1 N7 94.3(2) 2_775 . ?
N1 Fe1 N7 88.8(2) 2_775 . ?
N1 Fe1 N7 91.2(2) . . ?
N7 Fe1 N7 179.999(1) 2_775 . ?
N4 Fe2 N5 89.8(2) . . ?
N4 Fe2 N6 177.2(2) . . ?
N5 Fe2 N6 92.1(2) . . ?
N4 Fe2 N3 90.0(2) . . ?
N5 Fe2 N3 178.6(2) . . ?
N6 Fe2 N3 88.1(2) . . ?
N4 Fe2 N11 91.6(2) . . ?
N5 Fe2 N11 89.4(2) . . ?
N6 Fe2 N11 90.5(2) . . ?
N3 Fe2 N11 89.2(2) . . ?
N4 Fe2 N15 87.5(2) . . ?
N5 Fe2 N15 89.9(2) . . ?
N6 Fe2 N15 90.5(2) . . ?
N3 Fe2 N15 91.5(2) . . ?
N11 Fe2 N15 178.8(2) . . ?
C2 N2 Fe1 169.3(6) . . ?
C33 O3 H3 109.5 . . ?
C16 N11 N12 107.8(5) . . ?
C16 N11 Fe2 126.9(5) . . ?
N12 N11 Fe2 125.3(4) . . ?
C4 N4 Fe2 172.9(6) . . ?
C1 N1 Fe1 167.5(5) . . ?
C6 N5 Fe2 179.3(7) 1_455 . ?
C17 N12 N11 106.8(5) . . ?
C27 N18 N17 114.0(5) . . ?
N4 C4 Pt1 179.8(7) . . ?
C26 N17 C25 105.4(5) . . ?
C26 N17 N18 123.4(5) . . ?
C25 N17 N18 131.0(6) . . ?
C24 O2 H2 109.5 . . ?
C5 N6 Fe2 175.4(5) 2_776 . ?
N3 C3 Pt2 178.2(6) . . ?
C18 N14 N13 118.4(6) . . ?
C15 O1 H1 109.5 . . ?
C7 N9 C8 105.7(6) . . ?
C7 N9 N10 132.9(6) . . ?
C8 N9 N10 121.4(6) . . ?
C16 N13 C17 105.3(5) . . ?
C16 N13 N14 120.7(5) . . ?
C17 N13 N14 134.0(6) . . ?
C32 C31 C30 121.4(7) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
N11 C16 N13 109.9(6) . . ?
N11 C16 H16 125.0 . . ?
N13 C16 H16 125.0 . . ?
O1 C15 C14 121.7(7) . . ?
O1 C15 C10 118.3(7) . . ?
C14 C15 C10 120.0(7) . . ?
C8 N8 N7 106.6(6) . . ?
N1 C1 Pt2 176.9(6) . . ?
N16 C25 N17 110.7(6) . . ?
N16 C25 H25 124.6 . . ?
N17 C25 H25 124.6 . . ?
C26 N15 N16 107.5(5) . . ?
C26 N15 Fe2 129.7(4) . . ?
N16 N15 Fe2 122.8(4) . . ?
C25 N16 N15 106.4(5) . . ?
N6 C5 Pt2 177.3(5) 2_776 . ?
C9 N10 N9 116.5(6) . . ?
N2 C2 Pt1 179.1(6) . . ?
C24 C19 C20 117.9(7) . . ?
C24 C19 C18 123.2(7) . . ?
C20 C19 C18 118.8(6) . . ?
C7 N7 N8 108.5(6) . . ?
C7 N7 Fe1 128.3(5) . . ?
N8 N7 Fe1 123.0(4) . . ?
C31 C32 C33 119.1(7) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C3 N3 Fe2 175.7(6) . . ?
C11 C10 C15 119.0(7) . . ?
C11 C10 C9 120.9(7) . . ?
C15 C10 C9 120.0(7) . . ?
C30 C29 C28 120.5(7) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C12 C11 C10 120.7(7) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N18 C27 C28 122.3(6) . . ?
N18 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C21 C20 C19 120.6(7) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C29 C30 C31 119.7(7) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N15 C26 N17 110.0(6) . . ?
N15 C26 H26 125.0 . . ?
N17 C26 H26 125.0 . . ?
N8 C8 N9 110.3(6) . . ?
N8 C8 H8 124.9 . . ?
N9 C8 H8 124.9 . . ?
N14 C18 C19 119.3(6) . . ?
N14 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
O3 C33 C28 117.3(6) . . ?
O3 C33 C32 122.3(6) . . ?
C28 C33 C32 120.4(6) . . ?
C14 C13 C12 120.7(7) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.9(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C29 C28 C33 118.9(7) . . ?
C29 C28 C27 122.6(6) . . ?
C33 C28 C27 118.5(6) . . ?
N7 C7 N9 108.9(6) . . ?
N7 C7 H7 125.6 . . ?
N9 C7 H7 125.6 . . ?
C11 C12 C13 119.6(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C21 C22 C23 120.1(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C21 C20 120.4(7) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C24 C23 C22 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N5 C6 Pt2 176.3(6) 1_655 . ?
N10 C9 C10 120.4(7) . . ?
N10 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N12 C17 N13 110.3(6) . . ?
N12 C17 H17 124.9 . . ?
N13 C17 H17 124.9 . . ?
O2 C24 C23 117.8(7) . . ?
O2 C24 C19 121.9(7) . . ?
C23 C24 C19 120.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.513
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.213

# start Validation Reply Form
_vrf_PLAT213_I                   
;
PROBLEM: Atom C6              has ADP max/min Ratio .....        4.8 prolat
RESPONSE: atom could be split
;
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O4 Check 
RESPONSE: hydrogen atoms not attached to solvent water
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O4     ..  O5      ..       2.67 Ang.  
RESPONSE: short hydrogen bonding interaction between solvent water
;
# end Validation Reply Form
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1038405'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H48 Fe3 N36 O6 Pt3, 8(O)'
_chemical_formula_sum            'C66 H48 Fe3 N36 O14 Pt3'
_chemical_formula_weight         2322.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  'P -1'

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

_cell_length_a                   16.360(3)
_cell_length_b                   16.405(6)
_cell_length_c                   17.760(3)
_cell_angle_alpha                101.076(6)
_cell_angle_beta                 116.024(4)
_cell_angle_gamma                95.939(6)
_cell_volume                     4107.0(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.198
_cell_measurement_theta_max      0.566

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    5.689
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2802
_exptl_absorpt_correction_T_max  0.6000
_exptl_absorpt_process_details   'SADABS - Bruker- V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16892
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         26.55
_reflns_number_total             16892
_reflns_number_gt                11147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997), X-SEED'
_computing_molecular_graphics    POV_RAY
_computing_publication_material  CHECKCIF

_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)+(0.0671P)²+15.0623P] 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         16892
_refine_ls_number_parameters     1102
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Pt1 Pt 0.74779(2) 0.92771(2) 0.40293(2) 0.01634(10) Uani 1 1 d . . .
Pt2 Pt 0.23599(2) 0.41878(2) -0.10391(2) 0.01711(10) Uani 1 1 d . . .
Pt3 Pt 0.24395(2) 0.74988(2) 0.25184(2) 0.01721(10) Uani 1 1 d . . .
Fe2B Fe 0.48889(8) 0.67148(7) 0.15235(8) 0.0155(3) Uani 1 1 d . . .
Fe2A Fe 0.00646(7) 0.83206(7) 0.34562(8) 0.0144(3) Uani 1 1 d . . .
Fe1A Fe 0.5000 1.0000 0.5000 0.0166(4) Uani 1 2 d S . .
Fe1B Fe 0.0000 0.5000 0.0000 0.0158(4) Uani 1 2 d S . .
O1 O 0.7129(4) 0.9740(5) 0.0129(5) 0.046(2) Uani 1 1 d . . .
H1 H 0.6751 0.9449 0.0226 0.069 Uiso 1 1 calc R . .
O2 O 0.5870(5) 0.3048(5) 0.4754(5) 0.047(2) Uani 1 1 d . . .
H2 H 0.6132 0.2713 0.5037 0.071 Uiso 1 1 calc R . .
O3 O -0.0878(5) 1.1917(4) 0.0306(5) 0.0437(19) Uani 1 1 d . . .
H3 H -0.1141 1.2257 0.0030 0.066 Uiso 1 1 calc R . .
O4 O -0.2127(5) 0.5254(5) 0.4785(5) 0.046(2) Uani 1 1 d . . .
H4 H -0.1764 0.5567 0.4689 0.069 Uiso 1 1 calc R . .
O5 O 0.6259(5) 1.3053(6) 0.2788(6) 0.069(3) Uani 1 1 d . . .
H5 H 0.6727 1.3307 0.2780 0.104 Uiso 1 1 calc R . .
O6 O -0.1289(5) 0.1893(6) 0.2185(6) 0.065(3) Uani 1 1 d . . .
H6 H -0.1746 0.1613 0.2189 0.097 Uiso 1 1 calc R . .
O7 O 0.7221(5) 1.0905(5) 0.1978(5) 0.047(2) Uani 1 1 d . . .
O8 O 0.6683(6) 1.1534(5) 0.3177(5) 0.053(2) Uani 1 1 d . . .
O9 O 0.7797(5) 1.4003(5) 0.3032(5) 0.045(2) Uani 1 1 d . . .
O10 O -0.2040(4) 1.3058(4) 0.0047(4) 0.0363(17) Uani 1 1 d . . .
O11 O -0.2778(5) 0.9205(5) 0.1846(5) 0.0443(19) Uani 1 1 d . . .
O12 O -0.1702(6) 0.3429(5) 0.1801(5) 0.058(2) Uani 1 1 d . . .
O13 O 0.7053(4) 0.1875(4) 0.4929(4) 0.0353(17) Uani 1 1 d . . .
O14 O 0.7735(5) 0.5700(5) 0.3080(5) 0.0437(19) Uani 1 1 d . . .
N1 N 0.5941(5) 0.7745(5) 0.2573(5) 0.0274(19) Uani 1 1 d . . .
N2 N 0.3890(5) 0.7088(5) 0.1878(5) 0.0245(18) Uani 1 1 d . . .
N3 N 0.3841(5) 0.5737(5) 0.0445(5) 0.0254(19) Uani 1 1 d . . .
N4 N 0.0856(5) 0.4804(5) -0.0579(5) 0.0256(18) Uani 1 1 d . . .
N5 N 0.0937(5) 0.6098(5) 0.0882(5) 0.0257(18) Uani 1 1 d . . .
N6 N 0.0991(4) 0.7951(4) 0.3154(4) 0.0164(16) Uani 1 1 d . . .
N7 N 0.4011(5) 0.8883(5) 0.4110(5) 0.0266(19) Uani 1 1 d U . .
N8 N 0.5897(5) 0.9826(5) 0.4425(5) 0.0245(18) Uani 1 1 d . . .
N9 N 0.8979(5) 1.0779(4) 0.5565(5) 0.0203(17) Uani 1 1 d . . .
N10 N 0.9091(5) 0.8699(4) 0.3702(4) 0.0166(16) Uani 1 1 d . . .
N11 N 0.4026(5) 0.3649(5) -0.1286(5) 0.0253(18) Uani 1 1 d . . .
N12 N 0.0888(5) 0.2606(4) -0.2485(4) 0.0187(16) Uani 1 1 d . . .
N13 N 0.4638(5) 0.7533(5) 0.0659(5) 0.0221(17) Uani 1 1 d . . .
N14 N 0.3804(5) 0.7724(5) 0.0123(5) 0.029(2) Uani 1 1 d . . .
N15 N 0.4923(5) 0.8411(5) -0.0020(5) 0.0269(19) Uani 1 1 d . . .
N16 N 0.5489(5) 0.8947(5) -0.0208(5) 0.0283(19) Uani 1 1 d . . .
N17 N 0.5088(5) 0.5862(5) 0.2361(5) 0.0226(17) Uani 1 1 d . . .
N18 N 0.5948(5) 0.5686(5) 0.2858(5) 0.0266(19) Uani 1 1 d . . .
N19 N 0.4906(5) 0.5036(5) 0.3126(5) 0.0254(18) Uani 1 1 d . . .
N20 N 0.4441(5) 0.4600(5) 0.3481(5) 0.0285(19) Uani 1 1 d . . .
N21 N -0.0111(5) 0.9086(5) 0.2677(5) 0.0211(17) Uani 1 1 d . . .
N22 N -0.0979(5) 0.9221(5) 0.2138(5) 0.0275(19) Uani 1 1 d . . .
N23 N 0.0083(5) 0.9910(5) 0.1919(5) 0.0218(17) Uani 1 1 d . . .
N24 N 0.0548(5) 1.0366(5) 0.1572(5) 0.030(2) Uani 1 1 d . . .
N25 N 0.0256(5) 0.7558(5) 0.4237(5) 0.0198(17) Uani 1 1 d . . .
N26 N 0.1108(5) 0.7418(5) 0.4795(5) 0.0251(18) Uani 1 1 d . . .
N27 N 0.0024(5) 0.6669(5) 0.4922(5) 0.0231(18) Uani 1 1 d . . .
N28 N -0.0528(5) 0.6117(5) 0.5112(5) 0.0294(19) Uani 1 1 d . . .
N29 N 0.4217(5) 1.0661(5) 0.4050(5) 0.0274(19) Uani 1 1 d . . .
N30 N 0.3265(5) 1.0649(6) 0.3702(6) 0.039(2) Uani 1 1 d . . .
N31 N 0.3844(5) 1.1393(5) 0.3090(5) 0.030(2) Uani 1 1 d . . .
N32 N 0.3814(6) 1.1894(5) 0.2512(6) 0.035(2) Uani 1 1 d . . .
N33 N 0.0753(5) 0.4346(5) 0.0944(5) 0.0258(18) Uani 1 1 d . . .
N34 N 0.1701(6) 0.4364(6) 0.1290(6) 0.038(2) Uani 1 1 d . . .
N35 N 0.1129(6) 0.3619(5) 0.1916(6) 0.031(2) Uani 1 1 d . . .
N36 N 0.1160(6) 0.3131(6) 0.2494(5) 0.037(2) Uani 1 1 d . . .
C1 C 0.6520(6) 0.8300(5) 0.3102(6) 0.022(2) Uani 1 1 d . . .
C2 C 0.3360(6) 0.7242(5) 0.2118(5) 0.0164(18) Uani 1 1 d . . .
C3 C 0.3285(6) 0.5193(6) -0.0119(6) 0.027(2) Uani 1 1 d . . .
C4 C 0.1385(6) 0.4577(6) -0.0776(5) 0.021(2) Uani 1 1 d . . .
C5 C 0.1482(6) 0.6615(6) 0.1496(6) 0.027(2) Uani 1 1 d . . .
C6 C 0.1517(6) 0.7774(5) 0.2929(5) 0.0184(19) Uani 1 1 d . . .
C7 C 0.3429(6) 0.8384(6) 0.3531(6) 0.026(2) Uani 1 1 d . . .
C8 C 0.6483(5) 0.9633(5) 0.4280(5) 0.0169(19) Uani 1 1 d . . .
C9 C 0.8427(5) 1.0251(5) 0.4995(6) 0.022(2) Uani 1 1 d . . .
C10 C 0.8489(5) 0.8908(5) 0.3807(5) 0.0183(19) Uani 1 1 d . . .
C11 C 0.3387(6) 0.3823(5) -0.1228(5) 0.0176(19) Uani 1 1 d . . .
C12 C 0.1425(5) 0.3171(5) -0.1957(5) 0.0177(19) Uani 1 1 d . . .
C13 C 0.5292(6) 0.7957(6) 0.0553(6) 0.026(2) Uani 1 1 d . . .
H13 H 0.5934 0.7944 0.0842 0.032 Uiso 1 1 calc R . .
C14 C 0.3988(6) 0.8239(7) -0.0280(6) 0.031(2) Uani 1 1 d . . .
H14 H 0.3540 0.8464 -0.0695 0.038 Uiso 1 1 calc R . .
C15 C 0.5114(7) 0.9255(6) -0.0856(6) 0.029(2) Uani 1 1 d . . .
H15 H 0.4455 0.9135 -0.1192 0.035 Uiso 1 1 calc R . .
C16 C 0.5678(7) 0.9782(6) -0.1081(7) 0.030(2) Uani 1 1 d . . .
C17 C 0.5254(7) 1.0103(7) -0.1814(7) 0.037(3) Uani 1 1 d . . .
H17 H 0.4595 0.9969 -0.2146 0.044 Uiso 1 1 calc R . .
C18 C 0.5768(8) 1.0606(7) -0.2059(7) 0.041(3) Uani 1 1 d . . .
H18 H 0.5468 1.0832 -0.2541 0.049 Uiso 1 1 calc R . .
C19 C 0.6723(8) 1.0774(7) -0.1596(7) 0.039(3) Uani 1 1 d . . .
H19 H 0.7085 1.1097 -0.1778 0.047 Uiso 1 1 calc R . .
C20 C 0.7170(7) 1.0478(6) -0.0863(7) 0.037(3) Uani 1 1 d . . .
H20 H 0.7830 1.0612 -0.0541 0.045 Uiso 1 1 calc R . .
C21 C 0.6653(7) 0.9991(6) -0.0609(7) 0.033(2) Uani 1 1 d . . .
C22 C 0.4482(6) 0.5468(6) 0.2531(6) 0.030(2) Uani 1 1 d . . .
H22 H 0.3839 0.5482 0.2278 0.036 Uiso 1 1 calc R . .
C23 C 0.5807(6) 0.5198(6) 0.3301(6) 0.029(2) Uani 1 1 d . . .
H23 H 0.6280 0.4981 0.3702 0.035 Uiso 1 1 calc R . .
C24 C 0.4917(7) 0.4144(6) 0.3934(6) 0.029(2) Uani 1 1 d . . .
H24 H 0.5509 0.4103 0.3974 0.035 Uiso 1 1 calc R . .
C25 C 0.4567(7) 0.3682(6) 0.4394(6) 0.029(2) Uani 1 1 d . . .
C26 C 0.3760(7) 0.3783(7) 0.4446(7) 0.038(3) Uani 1 1 d . . .
H26 H 0.3395 0.4141 0.4144 0.046 Uiso 1 1 calc R . .
C27 C 0.3476(8) 0.3365(7) 0.4936(7) 0.042(3) Uani 1 1 d . . .
H27 H 0.2925 0.3439 0.4973 0.050 Uiso 1 1 calc R . .
C28 C 0.4015(9) 0.2844(7) 0.5365(8) 0.049(3) Uani 1 1 d . . .
H28 H 0.3822 0.2558 0.5696 0.059 Uiso 1 1 calc R . .
C29 C 0.4825(9) 0.2719(7) 0.5331(7) 0.042(3) Uani 1 1 d . . .
H29 H 0.5181 0.2353 0.5629 0.051 Uiso 1 1 calc R . .
C30 C 0.5105(8) 0.3149(6) 0.4843(7) 0.037(3) Uani 1 1 d . . .
C31 C -0.0834(6) 0.9723(6) 0.1698(6) 0.026(2) Uani 1 1 d . . .
H31 H -0.1305 0.9928 0.1282 0.031 Uiso 1 1 calc R . .
C32 C 0.0505(6) 0.9504(6) 0.2527(5) 0.022(2) Uani 1 1 d . . .
H32 H 0.1154 0.9518 0.2807 0.026 Uiso 1 1 calc R . .
C33 C 0.0078(7) 1.0833(6) 0.1117(6) 0.026(2) Uani 1 1 d . . .
H33 H -0.0511 1.0882 0.1082 0.031 Uiso 1 1 calc R . .
C34 C 0.0419(7) 1.1282(6) 0.0659(6) 0.027(2) Uani 1 1 d . . .
C35 C 0.1244(7) 1.1187(6) 0.0607(6) 0.030(2) Uani 1 1 d . . .
H35 H 0.1612 1.0823 0.0895 0.037 Uiso 1 1 calc R . .
C36 C 0.1511(8) 1.1630(7) 0.0134(7) 0.039(3) Uani 1 1 d . . .
H36 H 0.2074 1.1577 0.0113 0.047 Uiso 1 1 calc R . .
C37 C 0.0985(9) 1.2140(7) -0.0303(7) 0.045(3) Uani 1 1 d . . .
H37 H 0.1179 1.2426 -0.0632 0.054 Uiso 1 1 calc R . .
C38 C 0.0176(9) 1.2248(7) -0.0273(7) 0.042(3) Uani 1 1 d . . .
H38 H -0.0190 1.2604 -0.0579 0.050 Uiso 1 1 calc R . .
C39 C -0.0095(7) 1.1827(6) 0.0213(7) 0.032(2) Uani 1 1 d . . .
C40 C -0.0378(6) 0.7108(5) 0.4333(5) 0.0196(19) Uani 1 1 d . . .
H40 H -0.1027 0.7091 0.4035 0.024 Uiso 1 1 calc R . .
C41 C 0.0949(6) 0.6886(6) 0.5191(6) 0.027(2) Uani 1 1 d . . .
H41 H 0.1413 0.6678 0.5611 0.032 Uiso 1 1 calc R . .
C42 C -0.0116(7) 0.5815(6) 0.5763(7) 0.031(2) Uani 1 1 d . . .
H42 H 0.0542 0.5963 0.6099 0.037 Uiso 1 1 calc R . .
C43 C -0.0657(7) 0.5252(6) 0.5980(7) 0.031(2) Uani 1 1 d . . .
C44 C -0.0194(8) 0.4941(7) 0.6735(7) 0.045(3) Uani 1 1 d . . .
H44 H 0.0465 0.5094 0.7067 0.054 Uiso 1 1 calc R . .
C45 C -0.0692(8) 0.4429(7) 0.6976(7) 0.045(3) Uani 1 1 d . . .
H45 H -0.0375 0.4228 0.7473 0.054 Uiso 1 1 calc R . .
C46 C -0.1642(8) 0.4201(7) 0.6515(7) 0.041(3) Uani 1 1 d . . .
H46 H -0.1980 0.3846 0.6693 0.050 Uiso 1 1 calc R . .
C47 C -0.2106(7) 0.4487(7) 0.5794(7) 0.040(3) Uani 1 1 d . . .
H47 H -0.2766 0.4330 0.5481 0.047 Uiso 1 1 calc R . .
C48 C -0.1628(7) 0.5002(6) 0.5509(7) 0.031(2) Uani 1 1 d . . .
C49 C 0.4540(7) 1.1103(6) 0.3651(6) 0.025(2) Uani 1 1 d . . .
H49 H 0.5165 1.1200 0.3746 0.030 Uiso 1 1 calc R . .
C50 C 0.3072(7) 1.1091(7) 0.3131(7) 0.041(3) Uani 1 1 d . . .
H50 H 0.2470 1.1186 0.2793 0.050 Uiso 1 1 calc R . .
C51 C 0.4592(7) 1.2240(6) 0.2614(6) 0.031(2) Uani 1 1 d . . .
H51 H 0.5151 1.2155 0.3052 0.038 Uiso 1 1 calc R . .
C52 C 0.4626(7) 1.2775(6) 0.2049(6) 0.034(2) Uani 1 1 d . . .
C53 C 0.3818(7) 1.2914(7) 0.1416(7) 0.043(3) Uani 1 1 d . . .
H53 H 0.3235 1.2658 0.1351 0.051 Uiso 1 1 calc R . .
C54 C 0.3836(8) 1.3415(8) 0.0875(8) 0.054(3) Uani 1 1 d . . .
H54 H 0.3273 1.3510 0.0453 0.065 Uiso 1 1 calc R . .
C55 C 0.4683(8) 1.3773(7) 0.0959(7) 0.047(3) Uani 1 1 d . . .
H55 H 0.4705 1.4108 0.0584 0.057 Uiso 1 1 calc R . .
C56 C 0.5501(8) 1.3647(7) 0.1586(7) 0.037(3) Uani 1 1 d . . .
H56 H 0.6083 1.3900 0.1645 0.045 Uiso 1 1 calc R . .
C57 C 0.5472(7) 1.3150(7) 0.2130(7) 0.034(3) Uani 1 1 d . . .
C58 C 0.0430(6) 0.3894(6) 0.1333(6) 0.029(2) Uani 1 1 d . . .
H58 H -0.0200 0.3778 0.1220 0.035 Uiso 1 1 calc R . .
C59 C 0.1897(8) 0.3924(7) 0.1866(8) 0.045(3) Uani 1 1 d . . .
H59 H 0.2499 0.3831 0.2203 0.054 Uiso 1 1 calc R . .
C60 C 0.0394(7) 0.2759(6) 0.2396(6) 0.032(2) Uani 1 1 d . . .
H60 H -0.0169 0.2822 0.1946 0.038 Uiso 1 1 calc R . .
C61 C 0.0351(7) 0.2237(6) 0.2952(6) 0.032(2) Uani 1 1 d . . .
C62 C 0.1164(7) 0.2114(7) 0.3609(7) 0.040(3) Uani 1 1 d . . .
H62 H 0.1746 0.2383 0.3680 0.048 Uiso 1 1 calc R . .
C63 C 0.1165(8) 0.1633(8) 0.4148(7) 0.051(3) Uani 1 1 d . . .
H63 H 0.1733 0.1566 0.4588 0.061 Uiso 1 1 calc R . .
C64 C 0.0309(8) 0.1239(7) 0.4039(7) 0.041(3) Uani 1 1 d . . .
H64 H 0.0294 0.0896 0.4410 0.049 Uiso 1 1 calc R . .
C65 C -0.0504(7) 0.1336(7) 0.3411(6) 0.033(2) Uani 1 1 d . . .
H65 H -0.1082 0.1071 0.3351 0.040 Uiso 1 1 calc R . .
C66 C -0.0487(7) 0.1830(7) 0.2853(7) 0.034(3) Uani 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 C8 1.980(8) . ?
Pt1 C1 1.985(8) . ?
Pt1 C10 1.987(8) . ?
Pt1 C9 2.000(8) . ?
Pt2 C11 1.979(8) . ?
Pt2 C4 1.981(8) . ?
Pt2 C3 1.989(8) . ?
Pt2 C12 2.004(8) . ?
Pt3 C5 1.968(9) . ?
Pt3 C2 1.976(8) . ?
Pt3 C7 1.979(9) . ?
Pt3 C6 1.999(8) . ?
Fe2B N2 2.098(7) . ?
Fe2B N11 2.112(7) 2_665 ?
Fe2B N3 2.133(7) . ?
Fe2B N1 2.160(7) . ?
Fe2B N13 2.163(8) . ?
Fe2B N17 2.177(8) . ?
Fe2A N6 1.932(6) . ?
Fe2A N9 1.949(7) 2_676 ?
Fe2A N10 1.956(7) 1_455 ?
Fe2A N12 1.964(7) 2_565 ?
Fe2A N25 1.989(8) . ?
Fe2A N21 1.992(8) . ?
Fe1A N7 2.122(7) . ?
Fe1A N7 2.122(7) 2_676 ?
Fe1A N8 2.138(7) 2_676 ?
Fe1A N8 2.138(7) . ?
Fe1A N29 2.182(8) 2_676 ?
Fe1A N29 2.182(8) . ?
Fe1B N5 2.070(7) 2_565 ?
Fe1B N5 2.070(7) . ?
Fe1B N4 2.085(7) . ?
Fe1B N4 2.085(7) 2_565 ?
Fe1B N33 2.152(8) . ?
Fe1B N33 2.152(8) 2_565 ?
O1 C21 1.369(12) . ?
O1 H1 0.8400 . ?
O2 C30 1.352(12) . ?
O2 H2 0.8400 . ?
O3 C39 1.379(12) . ?
O3 H3 0.8400 . ?
O4 C48 1.357(12) . ?
O4 H4 0.8400 . ?
O5 C57 1.358(13) . ?
O5 H5 0.8400 . ?
O6 C66 1.360(13) . ?
O6 H6 0.8400 . ?
N1 C1 1.149(11) . ?
N2 C2 1.151(10) . ?
N3 C3 1.147(10) . ?
N4 C4 1.137(10) . ?
N5 C5 1.157(11) . ?
N6 C6 1.136(10) . ?
N7 C7 1.137(11) . ?
N8 C8 1.155(10) . ?
N9 C9 1.136(10) . ?
N9 Fe2A 1.949(7) 2_676 ?
N10 C10 1.151(10) . ?
N10 Fe2A 1.956(7) 1_655 ?
N11 C11 1.155(11) . ?
N11 Fe2B 2.112(7) 2_665 ?
N12 C12 1.134(10) . ?
N12 Fe2A 1.964(7) 2_565 ?
N13 C13 1.319(11) . ?
N13 N14 1.389(10) . ?
N14 C14 1.298(13) . ?
N15 C13 1.341(12) . ?
N15 C14 1.368(11) . ?
N15 N16 1.399(10) . ?
N16 C15 1.276(12) . ?
N17 C22 1.302(11) . ?
N17 N18 1.392(10) . ?
N18 C23 1.295(13) . ?
N19 C23 1.351(11) . ?
N19 C22 1.359(12) . ?
N19 N20 1.402(10) . ?
N20 C24 1.271(12) . ?
N21 C32 1.312(11) . ?
N21 N22 1.392(10) . ?
N22 C31 1.309(12) . ?
N23 C32 1.344(11) . ?
N23 C31 1.357(11) . ?
N23 N24 1.409(10) . ?
N24 C33 1.282(12) . ?
N25 C40 1.302(10) . ?
N25 N26 1.385(10) . ?
N26 C41 1.295(12) . ?
N27 C41 1.354(11) . ?
N27 C40 1.352(11) . ?
N27 N28 1.401(10) . ?
N28 C42 1.282(12) . ?
N29 C49 1.324(12) . ?
N29 N30 1.397(10) . ?
N30 C50 1.304(13) . ?
N31 C50 1.346(12) . ?
N31 C49 1.348(13) . ?
N31 N32 1.421(11) . ?
N32 C51 1.258(12) . ?
N33 C58 1.320(12) . ?
N33 N34 1.390(10) . ?
N34 C59 1.309(14) . ?
N35 C59 1.350(12) . ?
N35 C58 1.352(13) . ?
N35 N36 1.406(12) . ?
N36 C60 1.259(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.432(13) . ?
C15 H15 0.9500 . ?
C16 C21 1.401(13) . ?
C16 C17 1.414(14) . ?
C17 C18 1.376(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(14) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.458(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(13) . ?
C25 C30 1.409(15) . ?
C26 C27 1.401(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.405(15) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.436(13) . ?
C33 H33 0.9500 . ?
C34 C39 1.405(14) . ?
C34 C35 1.415(13) . ?
C35 C36 1.384(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.363(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(15) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.431(14) . ?
C42 H42 0.9500 . ?
C43 C48 1.399(13) . ?
C43 C44 1.444(15) . ?
C44 C45 1.362(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.399(14) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.469(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(15) . ?
C52 C57 1.390(14) . ?
C53 C54 1.386(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.392(15) . ?
C56 H56 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.444(14) . ?
C60 H60 0.9500 . ?
C61 C66 1.382(14) . ?
C61 C62 1.398(14) . ?
C62 C63 1.352(15) . ?
C62 H62 0.9500 . ?
C63 C64 1.394(15) . ?
C63 H63 0.9500 . ?
C64 C65 1.361(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.404(15) . ?
C65 H65 0.9500 . ?

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
C8 Pt1 C1 87.7(3) . . ?
C8 Pt1 C10 178.4(4) . . ?
C1 Pt1 C10 92.7(3) . . ?
C8 Pt1 C9 90.9(3) . . ?
C1 Pt1 C9 177.8(4) . . ?
C10 Pt1 C9 88.7(3) . . ?
C11 Pt2 C4 176.6(3) . . ?
C11 Pt2 C3 88.1(3) . . ?
C4 Pt2 C3 89.2(3) . . ?
C11 Pt2 C12 92.1(3) . . ?
C4 Pt2 C12 90.6(3) . . ?
C3 Pt2 C12 179.4(4) . . ?
C5 Pt3 C2 89.1(3) . . ?
C5 Pt3 C7 178.3(3) . . ?
C2 Pt3 C7 89.2(3) . . ?
C5 Pt3 C6 91.6(3) . . ?
C2 Pt3 C6 179.2(3) . . ?
C7 Pt3 C6 90.2(3) . . ?
N2 Fe2B N11 174.9(3) . 2_665 ?
N2 Fe2B N3 90.4(3) . . ?
N11 Fe2B N3 93.4(3) 2_665 . ?
N2 Fe2B N1 89.9(3) . . ?
N11 Fe2B N1 86.5(3) 2_665 . ?
N3 Fe2B N1 177.1(3) . . ?
N2 Fe2B N13 92.4(3) . . ?
N11 Fe2B N13 91.3(3) 2_665 . ?
N3 Fe2B N13 87.7(3) . . ?
N1 Fe2B N13 89.4(3) . . ?
N2 Fe2B N17 86.7(3) . . ?
N11 Fe2B N17 89.7(3) 2_665 . ?
N3 Fe2B N17 90.3(3) . . ?
N1 Fe2B N17 92.6(3) . . ?
N13 Fe2B N17 177.8(3) . . ?
N6 Fe2A N9 90.4(3) . 2_676 ?
N6 Fe2A N10 177.1(3) . 1_455 ?
N9 Fe2A N10 91.3(3) 2_676 1_455 ?
N6 Fe2A N12 89.3(3) . 2_565 ?
N9 Fe2A N12 178.7(3) 2_676 2_565 ?
N10 Fe2A N12 89.1(3) 1_455 2_565 ?
N6 Fe2A N25 91.7(3) . . ?
N9 Fe2A N25 89.4(3) 2_676 . ?
N10 Fe2A N25 90.7(3) 1_455 . ?
N12 Fe2A N25 89.3(3) 2_565 . ?
N6 Fe2A N21 87.7(3) . . ?
N9 Fe2A N21 90.3(3) 2_676 . ?
N10 Fe2A N21 89.9(3) 1_455 . ?
N12 Fe2A N21 91.0(3) 2_565 . ?
N25 Fe2A N21 179.3(3) . . ?
N7 Fe1A N7 180.0(4) . 2_676 ?
N7 Fe1A N8 88.0(3) . 2_676 ?
N7 Fe1A N8 92.0(3) 2_676 2_676 ?
N7 Fe1A N8 92.0(3) . . ?
N7 Fe1A N8 88.0(3) 2_676 . ?
N8 Fe1A N8 179.999(2) 2_676 . ?
N7 Fe1A N29 94.2(3) . 2_676 ?
N7 Fe1A N29 85.8(3) 2_676 2_676 ?
N8 Fe1A N29 90.4(3) 2_676 2_676 ?
N8 Fe1A N29 89.6(3) . 2_676 ?
N7 Fe1A N29 85.8(3) . . ?
N7 Fe1A N29 94.2(3) 2_676 . ?
N8 Fe1A N29 89.6(3) 2_676 . ?
N8 Fe1A N29 90.4(3) . . ?
N29 Fe1A N29 179.999(2) 2_676 . ?
N5 Fe1B N5 179.998(1) 2_565 . ?
N5 Fe1B N4 89.0(3) 2_565 . ?
N5 Fe1B N4 91.0(3) . . ?
N5 Fe1B N4 91.0(3) 2_565 2_565 ?
N5 Fe1B N4 89.0(3) . 2_565 ?
N4 Fe1B N4 180.000(1) . 2_565 ?
N5 Fe1B N33 93.7(3) 2_565 . ?
N5 Fe1B N33 86.3(3) . . ?
N4 Fe1B N33 90.5(3) . . ?
N4 Fe1B N33 89.5(3) 2_565 . ?
N5 Fe1B N33 86.3(3) 2_565 2_565 ?
N5 Fe1B N33 93.7(3) . 2_565 ?
N4 Fe1B N33 89.5(3) . 2_565 ?
N4 Fe1B N33 90.5(3) 2_565 2_565 ?
N33 Fe1B N33 179.999(1) . 2_565 ?
C21 O1 H1 109.5 . . ?
C30 O2 H2 109.5 . . ?
C39 O3 H3 109.5 . . ?
C48 O4 H4 109.5 . . ?
C57 O5 H5 109.5 . . ?
C66 O6 H6 109.5 . . ?
C1 N1 Fe2B 176.4(8) . . ?
C2 N2 Fe2B 173.8(8) . . ?
C3 N3 Fe2B 177.8(9) . . ?
C4 N4 Fe1B 164.5(8) . . ?
C5 N5 Fe1B 165.8(8) . . ?
C6 N6 Fe2A 174.3(8) . . ?
C7 N7 Fe1A 166.8(9) . . ?
C8 N8 Fe1A 162.6(8) . . ?
C9 N9 Fe2A 179.5(7) . 2_676 ?
C10 N10 Fe2A 176.9(7) . 1_655 ?
C11 N11 Fe2B 174.5(7) . 2_665 ?
C12 N12 Fe2A 176.0(8) . 2_565 ?
C13 N13 N14 106.6(8) . . ?
C13 N13 Fe2B 124.2(6) . . ?
N14 N13 Fe2B 129.1(6) . . ?
C14 N14 N13 107.5(8) . . ?
C13 N15 C14 105.5(8) . . ?
C13 N15 N16 120.9(8) . . ?
C14 N15 N16 133.5(9) . . ?
C15 N16 N15 119.3(8) . . ?
C22 N17 N18 107.8(8) . . ?
C22 N17 Fe2B 128.9(6) . . ?
N18 N17 Fe2B 123.3(6) . . ?
C23 N18 N17 105.9(8) . . ?
C23 N19 C22 104.5(8) . . ?
C23 N19 N20 132.4(9) . . ?
C22 N19 N20 122.8(8) . . ?
C24 N20 N19 113.3(8) . . ?
C32 N21 N22 107.6(8) . . ?
C32 N21 Fe2A 129.3(6) . . ?
N22 N21 Fe2A 123.0(6) . . ?
C31 N22 N21 106.1(7) . . ?
C32 N23 C31 105.7(7) . . ?
C32 N23 N24 123.6(7) . . ?
C31 N23 N24 130.5(8) . . ?
C33 N24 N23 114.6(8) . . ?
C40 N25 N26 107.2(8) . . ?
C40 N25 Fe2A 127.3(6) . . ?
N26 N25 Fe2A 125.5(6) . . ?
C41 N26 N25 107.3(8) . . ?
C41 N27 C40 105.5(8) . . ?
C41 N27 N28 134.3(9) . . ?
C40 N27 N28 120.1(7) . . ?
C42 N28 N27 117.9(8) . . ?
C49 N29 N30 107.0(8) . . ?
C49 N29 Fe1A 126.4(7) . . ?
N30 N29 Fe1A 126.4(7) . . ?
C50 N30 N29 106.7(8) . . ?
C50 N31 C49 106.5(9) . . ?
C50 N31 N32 121.3(8) . . ?
C49 N31 N32 132.1(8) . . ?
C51 N32 N31 115.6(9) . . ?
C58 N33 N34 107.1(8) . . ?
C58 N33 Fe1B 127.7(7) . . ?
N34 N33 Fe1B 125.1(6) . . ?
C59 N34 N33 106.5(8) . . ?
C59 N35 C58 105.4(9) . . ?
C59 N35 N36 121.9(9) . . ?
C58 N35 N36 132.7(8) . . ?
C60 N36 N35 117.1(9) . . ?
N1 C1 Pt1 177.5(7) . . ?
N2 C2 Pt3 179.3(8) . . ?
N3 C3 Pt2 175.5(9) . . ?
N4 C4 Pt2 176.3(8) . . ?
N5 C5 Pt3 177.7(9) . . ?
N6 C6 Pt3 178.1(9) . . ?
N7 C7 Pt3 178.5(8) . . ?
N8 C8 Pt1 178.8(8) . . ?
N9 C9 Pt1 176.9(9) . . ?
N10 C10 Pt1 178.1(8) . . ?
N11 C11 Pt2 175.5(7) . . ?
N12 C12 Pt2 178.7(8) . . ?
N13 C13 N15 110.4(8) . . ?
N13 C13 H13 124.8 . . ?
N15 C13 H13 124.8 . . ?
N14 C14 N15 110.0(9) . . ?
N14 C14 H14 125.0 . . ?
N15 C14 H14 125.0 . . ?
N16 C15 C16 120.5(9) . . ?
N16 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C21 C16 C17 117.4(9) . . ?
C21 C16 C15 122.8(10) . . ?
C17 C16 C15 119.8(9) . . ?
C18 C17 C16 121.9(10) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 119.0(11) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 120.9(10) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 119.8(10) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
O1 C21 C20 117.1(9) . . ?
O1 C21 C16 122.0(10) . . ?
C20 C21 C16 120.9(10) . . ?
N17 C22 N19 110.0(8) . . ?
N17 C22 H22 125.0 . . ?
N19 C22 H22 125.0 . . ?
N18 C23 N19 111.8(9) . . ?
N18 C23 H23 124.1 . . ?
N19 C23 H23 124.1 . . ?
N20 C24 C25 121.0(9) . . ?
N20 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C30 119.1(10) . . ?
C26 C25 C24 122.8(10) . . ?
C30 C25 C24 118.1(9) . . ?
C25 C26 C27 121.1(11) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 118.5(10) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 122.7(11) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C30 118.0(11) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
O2 C30 C29 122.2(11) . . ?
O2 C30 C25 117.2(10) . . ?
C29 C30 C25 120.6(11) . . ?
N22 C31 N23 110.6(8) . . ?
N22 C31 H31 124.7 . . ?
N23 C31 H31 124.7 . . ?
N21 C32 N23 110.0(7) . . ?
N21 C32 H32 125.0 . . ?
N23 C32 H32 125.0 . . ?
N24 C33 C34 121.6(9) . . ?
N24 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C39 C34 C35 117.4(9) . . ?
C39 C34 C33 119.4(9) . . ?
C35 C34 C33 123.2(9) . . ?
C36 C35 C34 119.4(10) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 121.4(10) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 121.0(11) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 118.6(11) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C38 C39 O3 122.8(10) . . ?
C38 C39 C34 122.1(10) . . ?
O3 C39 C34 115.1(9) . . ?
N25 C40 N27 109.8(8) . . ?
N25 C40 H40 125.1 . . ?
N27 C40 H40 125.1 . . ?
N26 C41 N27 110.1(9) . . ?
N26 C41 H41 124.9 . . ?
N27 C41 H41 124.9 . . ?
N28 C42 C43 119.5(9) . . ?
N28 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C48 C43 C42 123.2(10) . . ?
C48 C43 C44 117.4(10) . . ?
C42 C43 C44 119.4(9) . . ?
C45 C44 C43 120.7(11) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 121.0(11) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C47 119.9(10) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 121.4(9) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
O4 C48 C47 118.5(9) . . ?
O4 C48 C43 122.0(9) . . ?
C47 C48 C43 119.5(10) . . ?
N29 C49 N31 109.2(9) . . ?
N29 C49 H49 125.4 . . ?
N31 C49 H49 125.4 . . ?
N30 C50 N31 110.5(9) . . ?
N30 C50 H50 124.8 . . ?
N31 C50 H50 124.8 . . ?
N32 C51 C52 119.3(10) . . ?
N32 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C53 C52 C57 118.1(10) . . ?
C53 C52 C51 121.1(10) . . ?
C57 C52 C51 120.8(10) . . ?
C54 C53 C52 122.0(10) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C55 C54 C53 119.0(11) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 120.3(11) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 120.0(11) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
O5 C57 C52 117.4(10) . . ?
O5 C57 C56 121.9(10) . . ?
C52 C57 C56 120.6(10) . . ?
N33 C58 N35 110.0(8) . . ?
N33 C58 H58 125.0 . . ?
N35 C58 H58 125.0 . . ?
N34 C59 N35 111.0(10) . . ?
N34 C59 H59 124.5 . . ?
N35 C59 H59 124.5 . . ?
N36 C60 C61 121.4(10) . . ?
N36 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C66 C61 C62 117.2(10) . . ?
C66 C61 C60 121.8(10) . . ?
C62 C61 C60 121.0(10) . . ?
C63 C62 C61 123.4(11) . . ?
C63 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
C62 C63 C64 118.1(11) . . ?
C62 C63 H63 121.0 . . ?
C64 C63 H63 121.0 . . ?
C65 C64 C63 121.1(11) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 119.7(11) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
O6 C66 C61 118.6(10) . . ?
O6 C66 C65 120.9(10) . . ?
C61 C66 C65 120.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.55
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.343
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.231

# start Validation Reply Form
_vrf_PLAT113_I                   
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space group.        P-1 Check 
RESPONSE: symmetry and space group correct. This structure represents
an intermediate phase transition as evidenced by additional
Bragg reflections
;
_vrf_PLAT110_I                   
;
PROBLEM: ADDSYM Detects Potential Lattice Centering .....          ? Check
RESPONSE: symmetry and space group correct. This structure represents
an intermediate phase transition as evidenced by additional
Bragg reflections. The lattice centering detection is as a result of 
of the intense parent cell reflections.
;
_vrf_PLAT112_I                   
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem...          I Check 
RESPONSE: symmetry and space group correct. This structure represents
an intermediate phase transition as evidenced by additional
Bragg reflections. The additional symmetry element detected is as a 
result of of the intense parent cell reflections.
;
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O7 Check 
RESPONSE: hydrogen atoms were not added to solvent water
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O7     ..  O8      ..       2.71 Ang.  
RESPONSE: short hydrogen bonding interactions between solvent water
;
# end Validation Reply Form
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1038406'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H48 Fe3 N36 O6 Pt3, 8(O)'
_chemical_formula_sum            'C66 H48 Fe3 N36 O14 Pt3'
_chemical_formula_weight         2322.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   16.409(3)
_cell_length_b                   16.433(5)
_cell_length_c                   17.834(3)
_cell_angle_alpha                100.833(6)
_cell_angle_beta                 116.139(4)
_cell_angle_gamma                95.950(6)
_cell_volume                     4144.3(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    5.638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2826
_exptl_absorpt_correction_T_max  0.6025
_exptl_absorpt_process_details   'SADABS - Bruker- V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16859
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         26.42
_reflns_number_total             16859
_reflns_number_gt                7631
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997), X-SEED'
_computing_molecular_graphics    POV_RAY
_computing_publication_material  CHECKCIF

_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)+(0.0973P)²+28.7999P] 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         16859
_refine_ls_number_parameters     1102
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2237
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
Pt1 Pt 0.74388(4) 0.92538(4) 0.40075(4) 0.02178(19) Uani 1 1 d . . .
Pt2 Pt 0.23988(4) 0.42181(4) -0.10179(4) 0.02164(19) Uani 1 1 d . . .
Pt3 Pt 0.24787(5) 0.75043(4) 0.25108(4) 0.02034(14) Uani 1 1 d . . .
Fe2B Fe 0.49039(14) 0.67089(13) 0.15341(14) 0.0182(5) Uani 1 1 d . . .
Fe2A Fe 0.00802(15) 0.83122(13) 0.34680(14) 0.0177(5) Uani 1 1 d . . .
Fe1A Fe 0.5000 1.0000 0.5000 0.0196(8) Uani 1 2 d S . .
Fe1B Fe 0.0000 0.5000 0.0000 0.0180(8) Uani 1 2 d S . .
O1 O 0.7123(7) 0.9759(8) 0.0166(8) 0.054(4) Uani 1 1 d . . .
H1 H 0.6745 0.9468 0.0262 0.081 Uiso 1 1 calc R . .
O2 O 0.5863(8) 0.3055(7) 0.4728(8) 0.049(3) Uani 1 1 d . . .
H2 H 0.6128 0.2721 0.5011 0.074 Uiso 1 1 calc R . .
O3 O -0.0865(8) 1.1944(8) 0.0273(9) 0.057(4) Uani 1 1 d . . .
H3 H -0.1120 1.2285 -0.0006 0.085 Uiso 1 1 calc R . .
O4 O -0.2129(8) 0.5260(9) 0.4815(9) 0.061(4) Uani 1 1 d . . .
H4 H -0.1767 0.5572 0.4719 0.092 Uiso 1 1 calc R . .
O5 O 0.6257(9) 1.3074(10) 0.2796(9) 0.073(5) Uani 1 1 d . . .
H5 H 0.6721 1.3328 0.2785 0.110 Uiso 1 1 calc R . .
O6 O -0.1271(9) 0.1913(10) 0.2188(10) 0.070(5) Uani 1 1 d . . .
H6 H -0.1745 0.1641 0.2170 0.105 Uiso 1 1 calc R . .
O7 O 0.7214(7) 1.0929(8) 0.1970(8) 0.055(4) Uani 1 1 d . . .
O8 O 0.6685(9) 1.1546(8) 0.3189(8) 0.064(4) Uani 1 1 d . . .
O9 O 0.7790(8) 1.4025(8) 0.3016(8) 0.052(4) Uani 1 1 d . . .
O10 O -0.2038(7) 1.3076(7) 0.0054(7) 0.041(3) Uani 1 1 d . . .
O11 O -0.2765(8) 0.9243(8) 0.1880(8) 0.049(3) Uani 1 1 d . . .
O12 O -0.1686(9) 0.3434(8) 0.1828(8) 0.061(4) Uani 1 1 d . . .
O13 O 0.7045(7) 0.1905(7) 0.4929(7) 0.040(3) Uani 1 1 d . . .
O14 O 0.7745(7) 0.5732(8) 0.3113(8) 0.050(4) Uani 1 1 d . . .
N1 N 0.5941(9) 0.7708(9) 0.2570(9) 0.038(4) Uani 1 1 d . . .
N2 N 0.3912(9) 0.7076(8) 0.1874(8) 0.024(3) Uani 1 1 d . . .
N3 N 0.3859(9) 0.5740(8) 0.0466(9) 0.037(4) Uani 1 1 d . . .
N4 N 0.0873(9) 0.4821(8) -0.0579(8) 0.028(3) Uani 1 1 d . . .
N5 N 0.0977(10) 0.6133(8) 0.0869(9) 0.031(4) Uani 1 1 d . . .
N6 N 0.1021(9) 0.7944(8) 0.3158(8) 0.029(4) Uani 1 1 d . . .
N7 N 0.4035(8) 0.8893(8) 0.4110(9) 0.033(4) Uani 1 1 d U . .
N8 N 0.5892(8) 0.9817(7) 0.4426(8) 0.025(3) Uani 1 1 d . . .
N9 N 0.8949(10) 1.0766(8) 0.5534(9) 0.036(4) Uani 1 1 d . . .
N10 N 0.9071(8) 0.8681(7) 0.3717(8) 0.018(3) Uani 1 1 d . . .
N11 N 0.4035(9) 0.3671(8) -0.1299(8) 0.025(3) Uani 1 1 d . . .
N12 N 0.0918(8) 0.2656(9) -0.2468(9) 0.033(4) Uani 1 1 d . . .
N13 N 0.4670(9) 0.7524(9) 0.0694(9) 0.030(4) Uani 1 1 d . . .
N14 N 0.3832(9) 0.7687(10) 0.0140(9) 0.036(4) Uani 1 1 d . . .
N15 N 0.4929(9) 0.8390(8) 0.0009(9) 0.030(4) Uani 1 1 d . . .
N16 N 0.5512(9) 0.8934(9) -0.0175(10) 0.036(4) Uani 1 1 d . . .
N17 N 0.5098(9) 0.5858(8) 0.2353(8) 0.026(3) Uani 1 1 d . . .
N18 N 0.5950(9) 0.5689(10) 0.2854(10) 0.036(4) Uani 1 1 d . . .
N19 N 0.4919(9) 0.5042(9) 0.3115(10) 0.032(4) Uani 1 1 d . . .
N20 N 0.4449(9) 0.4610(8) 0.3467(9) 0.032(4) Uani 1 1 d . . .
N21 N -0.0106(8) 0.9109(8) 0.2657(8) 0.026(3) Uani 1 1 d . . .
N22 N -0.0957(9) 0.9273(9) 0.2146(9) 0.030(4) Uani 1 1 d . . .
N23 N 0.0082(9) 0.9938(8) 0.1903(8) 0.026(3) Uani 1 1 d . . .
N24 N 0.0550(10) 1.0382(9) 0.1551(10) 0.037(4) Uani 1 1 d . . .
N25 N 0.0314(9) 0.7517(8) 0.4300(9) 0.029(4) Uani 1 1 d . . .
N26 N 0.1140(10) 0.7347(10) 0.4843(10) 0.036(4) Uani 1 1 d . . .
N27 N 0.0037(8) 0.6632(9) 0.4953(9) 0.033(4) Uani 1 1 d . . .
N28 N -0.0507(10) 0.6093(9) 0.5155(10) 0.034(4) Uani 1 1 d . . .
N29 N 0.4234(9) 1.0673(8) 0.4050(9) 0.035(4) Uani 1 1 d . . .
N30 N 0.3275(9) 1.0651(10) 0.3690(10) 0.044(4) Uani 1 1 d . . .
N31 N 0.3869(10) 1.1389(9) 0.3104(9) 0.033(4) Uani 1 1 d . . .
N32 N 0.3815(9) 1.1883(9) 0.2524(9) 0.039(4) Uani 1 1 d . . .
N33 N 0.0781(8) 0.4338(8) 0.0964(9) 0.028(3) Uani 1 1 d . . .
N34 N 0.1724(9) 0.4348(10) 0.1306(10) 0.048(4) Uani 1 1 d . . .
N35 N 0.1152(9) 0.3597(9) 0.1928(10) 0.036(4) Uani 1 1 d . . .
N36 N 0.1174(9) 0.3102(9) 0.2487(9) 0.034(4) Uani 1 1 d . . .
C1 C 0.6495(10) 0.8293(11) 0.3098(10) 0.033(5) Uani 1 1 d . . .
C2 C 0.3378(10) 0.7251(9) 0.2133(9) 0.018(3) Uani 1 1 d . . .
C3 C 0.3320(11) 0.5181(11) -0.0099(14) 0.052(6) Uani 1 1 d . . .
C4 C 0.1425(9) 0.4598(10) -0.0758(9) 0.025(4) Uani 1 1 d . . .
C5 C 0.1519(11) 0.6629(11) 0.1448(11) 0.037(5) Uani 1 1 d . . .
C6 C 0.1539(10) 0.7781(9) 0.2926(10) 0.022(4) Uani 1 1 d . . .
C7 C 0.3465(12) 0.8382(10) 0.3502(11) 0.033(4) Uani 1 1 d . . .
C8 C 0.6464(10) 0.9623(10) 0.4253(10) 0.026(4) Uani 1 1 d . . .
C9 C 0.8386(11) 1.0244(9) 0.4965(11) 0.030(4) Uani 1 1 d U . .
C10 C 0.8453(10) 0.8882(10) 0.3787(9) 0.022(4) Uani 1 1 d . . .
C11 C 0.3408(11) 0.3869(9) -0.1219(9) 0.022(4) Uani 1 1 d . . .
C12 C 0.1462(11) 0.3196(11) -0.1963(12) 0.040(5) Uani 1 1 d . . .
C13 C 0.5340(11) 0.7932(11) 0.0590(11) 0.034(5) Uani 1 1 d . . .
H13 H 0.5979 0.7911 0.0865 0.040 Uiso 1 1 calc R . .
C14 C 0.3998(11) 0.8199(13) -0.0279(12) 0.042(5) Uani 1 1 d . . .
H14 H 0.3545 0.8403 -0.0712 0.050 Uiso 1 1 calc R . .
C15 C 0.5116(12) 0.9232(12) -0.0834(12) 0.040(5) Uani 1 1 d . . .
H15 H 0.4459 0.9102 -0.1170 0.048 Uiso 1 1 calc R . .
C16 C 0.5686(12) 0.9768(11) -0.1055(11) 0.031(4) Uani 1 1 d . . .
C17 C 0.5240(14) 1.0086(12) -0.1804(14) 0.050(6) Uani 1 1 d . . .
H17 H 0.4582 0.9945 -0.2136 0.061 Uiso 1 1 calc R . .
C18 C 0.5744(14) 1.0581(11) -0.2042(12) 0.048(5) Uani 1 1 d . . .
H18 H 0.5441 1.0795 -0.2532 0.058 Uiso 1 1 calc R . .
C19 C 0.6706(14) 1.0775(12) -0.1567(14) 0.050(5) Uani 1 1 d . . .
H19 H 0.7063 1.1107 -0.1744 0.060 Uiso 1 1 calc R . .
C20 C 0.7140(12) 1.0490(12) -0.0845(14) 0.050(6) Uani 1 1 d . . .
H20 H 0.7799 1.0634 -0.0520 0.060 Uiso 1 1 calc R . .
C21 C 0.6645(12) 1.0002(12) -0.0585(12) 0.042(5) Uani 1 1 d . . .
C22 C 0.4491(11) 0.5485(9) 0.2515(11) 0.028(4) Uani 1 1 d . . .
H22 H 0.3853 0.5509 0.2263 0.034 Uiso 1 1 calc R . .
C23 C 0.5815(12) 0.5211(11) 0.3317(12) 0.035(5) Uani 1 1 d . . .
H23 H 0.6288 0.5012 0.3737 0.042 Uiso 1 1 calc R . .
C24 C 0.4899(12) 0.4157(10) 0.3916(12) 0.031(4) Uani 1 1 d . . .
H24 H 0.5488 0.4108 0.3956 0.038 Uiso 1 1 calc R . .
C25 C 0.4557(12) 0.3703(11) 0.4379(12) 0.034(5) Uani 1 1 d . . .
C26 C 0.3758(13) 0.3797(11) 0.4435(12) 0.046(5) Uani 1 1 d . . .
H26 H 0.3397 0.4163 0.4145 0.055 Uiso 1 1 calc R . .
C27 C 0.3473(15) 0.3376(12) 0.4899(12) 0.050(6) Uani 1 1 d . . .
H27 H 0.2916 0.3445 0.4924 0.060 Uiso 1 1 calc R . .
C28 C 0.4004(17) 0.2847(14) 0.5333(14) 0.060(7) Uani 1 1 d . . .
H28 H 0.3804 0.2556 0.5655 0.072 Uiso 1 1 calc R . .
C29 C 0.4828(16) 0.2732(11) 0.5309(13) 0.054(6) Uani 1 1 d . . .
H29 H 0.5195 0.2377 0.5614 0.065 Uiso 1 1 calc R . .
C30 C 0.5078(12) 0.3156(11) 0.4824(12) 0.039(5) Uani 1 1 d . . .
C31 C -0.0824(12) 0.9746(10) 0.1703(12) 0.031(4) Uani 1 1 d . . .
H31 H -0.1303 0.9939 0.1283 0.037 Uiso 1 1 calc R . .
C32 C 0.0499(10) 0.9523(10) 0.2497(10) 0.028(4) Uani 1 1 d . . .
H32 H 0.1145 0.9528 0.2766 0.034 Uiso 1 1 calc R . .
C33 C 0.0083(13) 1.0843(11) 0.1095(12) 0.035(5) Uani 1 1 d . . .
H33 H -0.0505 1.0888 0.1059 0.041 Uiso 1 1 calc R . .
C34 C 0.0418(12) 1.1304(10) 0.0625(11) 0.030(4) Uani 1 1 d . . .
C35 C 0.1244(13) 1.1190(11) 0.0587(11) 0.039(5) Uani 1 1 d . . .
H35 H 0.1606 1.0828 0.0885 0.046 Uiso 1 1 calc R . .
C36 C 0.1510(13) 1.1614(12) 0.0111(13) 0.049(5) Uani 1 1 d . . .
H36 H 0.2064 1.1546 0.0081 0.058 Uiso 1 1 calc R . .
C37 C 0.0980(16) 1.2142(12) -0.0329(13) 0.051(6) Uani 1 1 d . . .
H37 H 0.1175 1.2425 -0.0659 0.062 Uiso 1 1 calc R . .
C38 C 0.0184(14) 1.2258(12) -0.0295(12) 0.046(5) Uani 1 1 d . . .
H38 H -0.0173 1.2617 -0.0603 0.055 Uiso 1 1 calc R . .
C39 C -0.0104(12) 1.1847(11) 0.0196(12) 0.038(5) Uani 1 1 d . . .
C40 C -0.0336(12) 0.7075(10) 0.4379(11) 0.034(4) Uani 1 1 d . . .
H40 H -0.0980 0.7070 0.4074 0.040 Uiso 1 1 calc R . .
C41 C 0.0957(12) 0.6832(11) 0.5225(11) 0.033(4) Uani 1 1 d . . .
H41 H 0.1409 0.6617 0.5646 0.039 Uiso 1 1 calc R . .
C42 C -0.0117(12) 0.5793(11) 0.5793(13) 0.039(5) Uani 1 1 d . . .
H42 H 0.0540 0.5925 0.6127 0.047 Uiso 1 1 calc R . .
C43 C -0.0672(13) 0.5250(11) 0.6013(13) 0.039(5) Uani 1 1 d . . .
C44 C -0.0212(14) 0.4930(13) 0.6765(12) 0.050(6) Uani 1 1 d . . .
H44 H 0.0446 0.5049 0.7083 0.060 Uiso 1 1 calc R . .
C45 C -0.0741(14) 0.4448(13) 0.7014(13) 0.053(6) Uani 1 1 d . . .
H45 H -0.0441 0.4279 0.7534 0.064 Uiso 1 1 calc R . .
C46 C -0.1672(13) 0.4213(12) 0.6539(13) 0.049(5) Uani 1 1 d . . .
H46 H -0.2016 0.3853 0.6705 0.059 Uiso 1 1 calc R . .
C47 C -0.2123(12) 0.4494(13) 0.5813(13) 0.050(6) Uani 1 1 d . . .
H47 H -0.2781 0.4336 0.5491 0.060 Uiso 1 1 calc R . .
C48 C -0.1634(11) 0.5010(10) 0.5537(13) 0.036(5) Uani 1 1 d . . .
C49 C 0.4549(10) 1.1109(10) 0.3667(10) 0.026(4) Uani 1 1 d . . .
H49 H 0.5176 1.1214 0.3774 0.031 Uiso 1 1 calc R . .
C50 C 0.3080(12) 1.1098(12) 0.3121(12) 0.044(5) Uani 1 1 d . . .
H50 H 0.2485 1.1199 0.2777 0.053 Uiso 1 1 calc R . .
C51 C 0.4608(12) 1.2239(11) 0.2620(12) 0.039(5) Uani 1 1 d . . .
H51 H 0.5169 1.2160 0.3058 0.046 Uiso 1 1 calc R . .
C52 C 0.4636(11) 1.2770(11) 0.2041(11) 0.035(5) Uani 1 1 d . . .
C53 C 0.3813(12) 1.2905(11) 0.1403(11) 0.041(5) Uani 1 1 d . . .
H53 H 0.3231 1.2643 0.1333 0.049 Uiso 1 1 calc R . .
C54 C 0.3836(12) 1.3403(12) 0.0885(12) 0.053(6) Uani 1 1 d . . .
H54 H 0.3275 1.3507 0.0471 0.063 Uiso 1 1 calc R . .
C55 C 0.4692(13) 1.3765(12) 0.0963(12) 0.047(5) Uani 1 1 d . . .
H55 H 0.4711 1.4100 0.0589 0.057 Uiso 1 1 calc R . .
C56 C 0.5500(13) 1.3635(12) 0.1578(12) 0.040(5) Uani 1 1 d . . .
H56 H 0.6077 1.3874 0.1620 0.049 Uiso 1 1 calc R . .
C57 C 0.5489(15) 1.3152(12) 0.2147(13) 0.042(5) Uani 1 1 d . . .
C58 C 0.0450(12) 0.3878(10) 0.1340(12) 0.034(5) Uani 1 1 d . . .
H58 H -0.0181 0.3759 0.1220 0.041 Uiso 1 1 calc R . .
C59 C 0.1911(12) 0.3910(12) 0.1870(13) 0.049(6) Uani 1 1 d . . .
H59 H 0.2514 0.3820 0.2207 0.059 Uiso 1 1 calc R . .
C60 C 0.0408(10) 0.2746(10) 0.2403(11) 0.033(4) Uani 1 1 d . . .
H60 H -0.0154 0.2822 0.1964 0.039 Uiso 1 1 calc R . .
C61 C 0.0369(12) 0.2223(10) 0.2962(11) 0.036(5) Uani 1 1 d . . .
C62 C 0.1167(13) 0.2100(13) 0.3607(13) 0.052(6) Uani 1 1 d . . .
H62 H 0.1750 0.2360 0.3677 0.063 Uiso 1 1 calc R . .
C63 C 0.1156(15) 0.1619(13) 0.4152(15) 0.063(6) Uani 1 1 d U . .
H63 H 0.1720 0.1554 0.4597 0.075 Uiso 1 1 calc R . .
C64 C 0.0314(14) 0.1230(11) 0.4043(12) 0.050(6) Uani 1 1 d . . .
H64 H 0.0296 0.0875 0.4401 0.060 Uiso 1 1 calc R . .
C65 C -0.0505(14) 0.1350(13) 0.3421(13) 0.047(6) Uani 1 1 d . . .
H65 H -0.1082 0.1098 0.3367 0.056 Uiso 1 1 calc R . .
C66 C -0.0484(12) 0.1831(13) 0.2884(12) 0.038(5) Uani 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 C8 1.959(14) . ?
Pt1 C1 1.960(15) . ?
Pt1 C10 1.999(15) . ?
Pt1 C9 2.018(15) . ?
Pt2 C3 1.955(17) . ?
Pt2 C11 1.961(16) . ?
Pt2 C4 1.977(15) . ?
Pt2 C12 2.036(16) . ?
Pt3 C2 1.924(14) . ?
Pt3 C7 1.965(16) . ?
Pt3 C5 2.004(15) . ?
Pt3 C6 2.038(16) . ?
Fe2B N2 2.077(13) . ?
Fe2B N11 2.090(12) 2_665 ?
Fe2B N1 2.124(13) . ?
Fe2B N3 2.126(13) . ?
Fe2B N13 2.131(15) . ?
Fe2B N17 2.154(14) . ?
Fe2A N6 1.968(13) . ?
Fe2A N9 1.997(13) 2_676 ?
Fe2A N10 2.016(11) 1_455 ?
Fe2A N12 2.052(12) 2_565 ?
Fe2A N21 2.074(15) . ?
Fe2A N25 2.094(16) . ?
Fe1A N7 2.107(12) 2_676 ?
Fe1A N7 2.107(12) . ?
Fe1A N8 2.140(12) 2_676 ?
Fe1A N8 2.140(12) . ?
Fe1A N29 2.188(16) 2_676 ?
Fe1A N29 2.188(16) . ?
Fe1B N4 2.117(12) . ?
Fe1B N4 2.118(12) 2_565 ?
Fe1B N5 2.132(12) 2_565 ?
Fe1B N5 2.132(12) . ?
Fe1B N33 2.199(14) . ?
Fe1B N33 2.199(14) 2_565 ?
O1 C21 1.38(2) . ?
O1 H1 0.8400 . ?
O2 C30 1.395(19) . ?
O2 H2 0.8400 . ?
O3 C39 1.336(19) . ?
O3 H3 0.8400 . ?
O4 C48 1.35(2) . ?
O4 H4 0.8400 . ?
O5 C57 1.32(2) . ?
O5 H5 0.8400 . ?
O6 C66 1.38(2) . ?
O6 H6 0.8400 . ?
N1 C1 1.167(19) . ?
N2 C2 1.194(18) . ?
N3 C3 1.158(19) . ?
N4 C4 1.156(17) . ?
N5 C5 1.116(18) . ?
N6 C6 1.133(19) . ?
N7 C7 1.164(19) . ?
N8 C8 1.165(16) . ?
N9 C9 1.141(17) . ?
N9 Fe2A 1.997(13) 2_676 ?
N10 C10 1.147(17) . ?
N10 Fe2A 2.016(11) 1_655 ?
N11 C11 1.168(18) . ?
N11 Fe2B 2.090(12) 2_665 ?
N12 C12 1.106(18) . ?
N12 Fe2A 2.052(12) 2_565 ?
N13 C13 1.329(18) . ?
N13 N14 1.39(2) . ?
N14 C14 1.31(2) . ?
N15 C14 1.358(19) . ?
N15 C13 1.37(2) . ?
N15 N16 1.426(18) . ?
N16 C15 1.28(2) . ?
N17 C22 1.283(18) . ?
N17 N18 1.379(19) . ?
N18 C23 1.31(2) . ?
N19 C23 1.334(19) . ?
N19 C22 1.38(2) . ?
N19 N20 1.404(18) . ?
N20 C24 1.25(2) . ?
N21 C32 1.309(18) . ?
N21 N22 1.380(19) . ?
N22 C31 1.27(2) . ?
N23 C32 1.34(2) . ?
N23 C31 1.352(19) . ?
N23 N24 1.415(18) . ?
N24 C33 1.27(2) . ?
N25 C40 1.303(18) . ?
N25 N26 1.37(2) . ?
N26 C41 1.27(2) . ?
N27 C40 1.33(2) . ?
N27 C41 1.347(19) . ?
N27 N28 1.397(18) . ?
N28 C42 1.26(2) . ?
N29 C49 1.29(2) . ?
N29 N30 1.407(18) . ?
N30 C50 1.31(2) . ?
N31 C49 1.33(2) . ?
N31 C50 1.35(2) . ?
N31 N32 1.408(19) . ?
N32 C51 1.294(19) . ?
N33 C58 1.32(2) . ?
N33 N34 1.388(17) . ?
N34 C59 1.29(2) . ?
N35 C59 1.35(2) . ?
N35 C58 1.37(2) . ?
N35 N36 1.391(19) . ?
N36 C60 1.262(18) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.45(2) . ?
C15 H15 0.9500 . ?
C16 C21 1.38(2) . ?
C16 C17 1.44(3) . ?
C17 C18 1.35(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.39(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.37(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.36(2) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.45(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(2) . ?
C25 C30 1.41(3) . ?
C26 C27 1.37(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.39(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.40(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.37(3) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.46(2) . ?
C33 H33 0.9500 . ?
C34 C39 1.40(2) . ?
C34 C35 1.42(2) . ?
C35 C36 1.37(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.39(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.40(3) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.43(2) . ?
C42 H42 0.9500 . ?
C43 C48 1.39(2) . ?
C43 C44 1.45(3) . ?
C44 C45 1.38(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.35(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.37(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.40(2) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.48(3) . ?
C51 H51 0.9500 . ?
C52 C57 1.39(2) . ?
C52 C53 1.40(2) . ?
C53 C54 1.35(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.40(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.37(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.41(3) . ?
C56 H56 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.45(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.38(3) . ?
C61 C66 1.41(2) . ?
C62 C63 1.37(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.37(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.38(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.36(3) . ?
C65 H65 0.9500 . ?

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
C8 Pt1 C1 88.3(6) . . ?
C8 Pt1 C10 178.6(6) . . ?
C1 Pt1 C10 92.7(6) . . ?
C8 Pt1 C9 90.1(6) . . ?
C1 Pt1 C9 178.1(6) . . ?
C10 Pt1 C9 89.0(6) . . ?
C3 Pt2 C11 87.7(6) . . ?
C3 Pt2 C4 89.9(6) . . ?
C11 Pt2 C4 177.3(5) . . ?
C3 Pt2 C12 178.5(7) . . ?
C11 Pt2 C12 91.3(7) . . ?
C4 Pt2 C12 91.2(6) . . ?
C2 Pt3 C7 88.5(6) . . ?
C2 Pt3 C5 87.9(6) . . ?
C7 Pt3 C5 175.7(8) . . ?
C2 Pt3 C6 179.3(7) . . ?
C7 Pt3 C6 90.8(6) . . ?
C5 Pt3 C6 92.8(6) . . ?
N2 Fe2B N11 175.1(6) . 2_665 ?
N2 Fe2B N1 90.2(5) . . ?
N11 Fe2B N1 87.1(5) 2_665 . ?
N2 Fe2B N3 90.0(5) . . ?
N11 Fe2B N3 92.8(5) 2_665 . ?
N1 Fe2B N3 177.8(7) . . ?
N2 Fe2B N13 92.3(5) . . ?
N11 Fe2B N13 91.7(5) 2_665 . ?
N1 Fe2B N13 89.5(6) . . ?
N3 Fe2B N13 88.3(6) . . ?
N2 Fe2B N17 87.1(5) . . ?
N11 Fe2B N17 88.9(5) 2_665 . ?
N1 Fe2B N17 92.3(6) . . ?
N3 Fe2B N17 89.9(6) . . ?
N13 Fe2B N17 178.2(5) . . ?
N6 Fe2A N9 90.7(5) . 2_676 ?
N6 Fe2A N10 176.9(6) . 1_455 ?
N9 Fe2A N10 91.6(5) 2_676 1_455 ?
N6 Fe2A N12 89.7(5) . 2_565 ?
N9 Fe2A N12 178.2(7) 2_676 2_565 ?
N10 Fe2A N12 88.0(5) 1_455 2_565 ?
N6 Fe2A N21 87.4(6) . . ?
N9 Fe2A N21 90.3(6) 2_676 . ?
N10 Fe2A N21 90.5(5) 1_455 . ?
N12 Fe2A N21 91.5(5) 2_565 . ?
N6 Fe2A N25 91.2(6) . . ?
N9 Fe2A N25 88.6(6) 2_676 . ?
N10 Fe2A N25 90.9(5) 1_455 . ?
N12 Fe2A N25 89.7(5) 2_565 . ?
N21 Fe2A N25 178.1(5) . . ?
N7 Fe1A N7 180.0(8) 2_676 . ?
N7 Fe1A N8 90.6(5) 2_676 2_676 ?
N7 Fe1A N8 89.4(5) . 2_676 ?
N7 Fe1A N8 89.4(5) 2_676 . ?
N7 Fe1A N8 90.6(5) . . ?
N8 Fe1A N8 179.999(2) 2_676 . ?
N7 Fe1A N29 86.2(5) 2_676 2_676 ?
N7 Fe1A N29 93.8(5) . 2_676 ?
N8 Fe1A N29 90.0(5) 2_676 2_676 ?
N8 Fe1A N29 90.0(5) . 2_676 ?
N7 Fe1A N29 93.8(5) 2_676 . ?
N7 Fe1A N29 86.2(5) . . ?
N8 Fe1A N29 90.0(5) 2_676 . ?
N8 Fe1A N29 90.0(5) . . ?
N29 Fe1A N29 180.0(7) 2_676 . ?
N4 Fe1B N4 180.0(3) . 2_565 ?
N4 Fe1B N5 91.5(5) . 2_565 ?
N4 Fe1B N5 88.5(5) 2_565 2_565 ?
N4 Fe1B N5 88.5(5) . . ?
N4 Fe1B N5 91.5(5) 2_565 . ?
N5 Fe1B N5 179.998(1) 2_565 . ?
N4 Fe1B N33 90.5(5) . . ?
N4 Fe1B N33 89.5(5) 2_565 . ?
N5 Fe1B N33 93.1(5) 2_565 . ?
N5 Fe1B N33 86.9(5) . . ?
N4 Fe1B N33 89.5(5) . 2_565 ?
N4 Fe1B N33 90.5(5) 2_565 2_565 ?
N5 Fe1B N33 86.9(5) 2_565 2_565 ?
N5 Fe1B N33 93.1(5) . 2_565 ?
N33 Fe1B N33 180.0(7) . 2_565 ?
C21 O1 H1 109.5 . . ?
C30 O2 H2 109.5 . . ?
C39 O3 H3 109.5 . . ?
C48 O4 H4 109.5 . . ?
C57 O5 H5 109.5 . . ?
C66 O6 H6 109.5 . . ?
C1 N1 Fe2B 175.2(16) . . ?
C2 N2 Fe2B 173.7(13) . . ?
C3 N3 Fe2B 176.2(15) . . ?
C4 N4 Fe1B 163.2(14) . . ?
C5 N5 Fe1B 165.2(15) . . ?
C6 N6 Fe2A 173.3(16) . . ?
C7 N7 Fe1A 166.3(15) . . ?
C8 N8 Fe1A 164.8(14) . . ?
C9 N9 Fe2A 179.2(15) . 2_676 ?
C10 N10 Fe2A 174.4(13) . 1_655 ?
C11 N11 Fe2B 176.0(12) . 2_665 ?
C12 N12 Fe2A 176.1(17) . 2_565 ?
C13 N13 N14 108.5(15) . . ?
C13 N13 Fe2B 123.4(12) . . ?
N14 N13 Fe2B 128.0(10) . . ?
C14 N14 N13 108.0(14) . . ?
C14 N15 C13 108.4(15) . . ?
C14 N15 N16 133.7(17) . . ?
C13 N15 N16 117.9(13) . . ?
C15 N16 N15 117.4(14) . . ?
C22 N17 N18 108.8(15) . . ?
C22 N17 Fe2B 127.5(12) . . ?
N18 N17 Fe2B 123.5(11) . . ?
C23 N18 N17 106.4(14) . . ?
C23 N19 C22 105.6(15) . . ?
C23 N19 N20 131.5(17) . . ?
C22 N19 N20 122.4(13) . . ?
C24 N20 N19 114.2(14) . . ?
C32 N21 N22 106.6(14) . . ?
C32 N21 Fe2A 129.8(11) . . ?
N22 N21 Fe2A 123.5(10) . . ?
C31 N22 N21 106.7(14) . . ?
C32 N23 C31 104.3(13) . . ?
C32 N23 N24 123.0(14) . . ?
C31 N23 N24 132.4(15) . . ?
C33 N24 N23 114.1(14) . . ?
C40 N25 N26 107.0(15) . . ?
C40 N25 Fe2A 124.5(12) . . ?
N26 N25 Fe2A 128.5(11) . . ?
C41 N26 N25 107.2(15) . . ?
C40 N27 C41 105.0(15) . . ?
C40 N27 N28 121.8(13) . . ?
C41 N27 N28 133.1(17) . . ?
C42 N28 N27 119.2(15) . . ?
C49 N29 N30 106.9(16) . . ?
C49 N29 Fe1A 127.3(12) . . ?
N30 N29 Fe1A 125.6(11) . . ?
C50 N30 N29 106.8(13) . . ?
C49 N31 C50 107.8(15) . . ?
C49 N31 N32 134.3(15) . . ?
C50 N31 N32 117.9(15) . . ?
C51 N32 N31 114.9(15) . . ?
C58 N33 N34 107.5(16) . . ?
C58 N33 Fe1B 126.7(12) . . ?
N34 N33 Fe1B 125.8(11) . . ?
C59 N34 N33 106.2(14) . . ?
C59 N35 C58 104.2(16) . . ?
C59 N35 N36 123.3(15) . . ?
C58 N35 N36 132.5(15) . . ?
C60 N36 N35 117.8(15) . . ?
N1 C1 Pt1 178.4(17) . . ?
N2 C2 Pt3 177.8(13) . . ?
N3 C3 Pt2 178(2) . . ?
N4 C4 Pt2 177.8(14) . . ?
N5 C5 Pt3 178.2(17) . . ?
N6 C6 Pt3 179.2(14) . . ?
N7 C7 Pt3 177.3(17) . . ?
N8 C8 Pt1 176.8(16) . . ?
N9 C9 Pt1 175.5(15) . . ?
N10 C10 Pt1 175.6(13) . . ?
N11 C11 Pt2 176.9(13) . . ?
N12 C12 Pt2 176.3(17) . . ?
N13 C13 N15 106.6(14) . . ?
N13 C13 H13 126.7 . . ?
N15 C13 H13 126.7 . . ?
N14 C14 N15 108.3(18) . . ?
N14 C14 H14 125.8 . . ?
N15 C14 H14 125.8 . . ?
N16 C15 C16 119.0(16) . . ?
N16 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C21 C16 C17 117.3(17) . . ?
C21 C16 C15 123.9(19) . . ?
C17 C16 C15 118.8(16) . . ?
C18 C17 C16 120.9(18) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.1(18) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 121.1(18) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 121(2) . . ?
C20 C21 O1 118.3(16) . . ?
C16 C21 O1 121.0(17) . . ?
N17 C22 N19 108.8(14) . . ?
N17 C22 H22 125.6 . . ?
N19 C22 H22 125.6 . . ?
N18 C23 N19 110.4(18) . . ?
N18 C23 H23 124.8 . . ?
N19 C23 H23 124.8 . . ?
N20 C24 C25 122.5(16) . . ?
N20 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C26 C25 C30 117.5(18) . . ?
C26 C25 C24 123.4(19) . . ?
C30 C25 C24 119.0(17) . . ?
C27 C26 C25 122(2) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 119(2) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 121.8(19) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 117(2) . . ?
C30 C29 H29 121.6 . . ?
C28 C29 H29 121.6 . . ?
C29 C30 O2 121.2(19) . . ?
C29 C30 C25 122.9(18) . . ?
O2 C30 C25 115.8(18) . . ?
N22 C31 N23 111.7(17) . . ?
N22 C31 H31 124.1 . . ?
N23 C31 H31 124.1 . . ?
N21 C32 N23 110.6(14) . . ?
N21 C32 H32 124.7 . . ?
N23 C32 H32 124.7 . . ?
N24 C33 C34 122.5(17) . . ?
N24 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C39 C34 C35 120.5(17) . . ?
C39 C34 C33 118.7(17) . . ?
C35 C34 C33 120.8(18) . . ?
C36 C35 C34 118.5(19) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 120.9(18) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 121(2) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 120(2) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
O3 C39 C34 117.7(17) . . ?
O3 C39 C38 123.2(19) . . ?
C34 C39 C38 119.2(17) . . ?
N25 C40 N27 109.9(15) . . ?
N25 C40 H40 125.1 . . ?
N27 C40 H40 125.1 . . ?
N26 C41 N27 110.9(18) . . ?
N26 C41 H41 124.5 . . ?
N27 C41 H41 124.5 . . ?
N28 C42 C43 119.5(17) . . ?
N28 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C48 C43 C42 123(2) . . ?
C48 C43 C44 117.9(19) . . ?
C42 C43 C44 118.8(17) . . ?
C45 C44 C43 119.4(19) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C46 C45 C44 122(2) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 120(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 121.4(17) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
O4 C48 C43 122.8(17) . . ?
O4 C48 C47 117.8(15) . . ?
C43 C48 C47 119.4(19) . . ?
N29 C49 N31 110.0(15) . . ?
N29 C49 H49 125.0 . . ?
N31 C49 H49 125.0 . . ?
N30 C50 N31 108.4(16) . . ?
N30 C50 H50 125.8 . . ?
N31 C50 H50 125.8 . . ?
N32 C51 C52 119.6(17) . . ?
N32 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C57 C52 C53 119.9(18) . . ?
C57 C52 C51 119.3(17) . . ?
C53 C52 C51 120.8(17) . . ?
C54 C53 C52 120.9(17) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 119.7(17) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 120.0(19) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 121(2) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
O5 C57 C52 118.9(18) . . ?
O5 C57 C56 122.5(19) . . ?
C52 C57 C56 118.5(19) . . ?
N33 C58 N35 109.7(16) . . ?
N33 C58 H58 125.1 . . ?
N35 C58 H58 125.1 . . ?
N34 C59 N35 112.4(17) . . ?
N34 C59 H59 123.8 . . ?
N35 C59 H59 123.8 . . ?
N36 C60 C61 121.3(16) . . ?
N36 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C66 117.0(18) . . ?
C62 C61 C60 121.2(17) . . ?
C66 C61 C60 121.9(17) . . ?
C63 C62 C61 122.7(19) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C64 C63 C62 119(2) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C63 C64 C65 121(2) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 119.8(18) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 O6 123.5(18) . . ?
C65 C66 C61 120.9(18) . . ?
O6 C66 C61 115.3(17) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.406
_refine_diff_density_min         -2.887
_refine_diff_density_rms         0.256

# start Validation Reply Form
_vrf_PLAT113_I                   
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space group.        P-1 Check 
RESPONSE: symmetry and space group correct. This structure represents
an intermediate phase transition as evidenced by additional
Bragg reflections
;
_vrf_PLAT110_I                   
;
PROBLEM: ADDSYM Detects Potential Lattice Centering .....          ? Check
RESPONSE: symmetry and space group correct. This structure represents
an intermediate phase transition as evidenced by additional
Bragg reflections. The lattice centering detection is as a result of 
of the intense parent cell reflections.
;
_vrf_PLAT112_I                   
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem...          I Check 
RESPONSE: symmetry and space group correct. This structure represents
an intermediate phase transition as evidenced by additional
Bragg reflections. The additional symmetry element detected is as a 
result of of the intense parent cell reflections.
;
_vrf_PLAT213_I                   
;
PROBLEM: Atom C54             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: this atom could be split into two sites but has not been
;
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O7 Check 
RESPONSE: hydrogen atoms were not added to solvent water
;
_vrf_PLAT342_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0305 Ang.  
RESPONSE: many heavy atoms present
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O7     ..  O8      ..       2.74 Ang.  
RESPONSE: short hydrogen bonding interactions between solvent water
;
# end Validation Reply Form
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1038407'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H48 Fe3 N36 O6 Pt3, 8(O)'
_chemical_formula_sum            'C66 H48 Fe3 N36 O14 Pt3'
_chemical_formula_weight         2322.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.511(3)
_cell_length_b                   13.844(4)
_cell_length_c                   16.456(4)
_cell_angle_alpha                107.906(6)
_cell_angle_beta                 108.092(7)
_cell_angle_gamma                95.725(6)
_cell_volume                     2114.9(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    5.524
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2881
_exptl_absorpt_correction_T_max  0.6081
_exptl_absorpt_process_details   'SADABS - Bruker- V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8666
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         26.44
_reflns_number_total             8666
_reflns_number_gt                6920
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997), X-SEED'
_computing_molecular_graphics    POV_RAY
_computing_publication_material  CHECKCIF

_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)+(0.0614P)²+2.7835P] 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         8666
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Pt1 Pt 0.5000 1.0000 0.0000 0.01856(9) Uani 1 2 d S . .
Pt2 Pt 1.16458(2) 1.025498(19) 0.340258(13) 0.01916(8) Uani 1 1 d . . .
Fe1 Fe 1.0000 1.0000 0.0000 0.0193(3) Uani 1 2 d S . .
Fe2 Fe 0.66151(7) 1.01694(7) 0.33894(5) 0.01900(18) Uani 1 1 d . . .
N2 N 0.7897(5) 0.9802(5) -0.0079(4) 0.0341(14) Uani 1 1 d . . .
O3 O 0.3906(6) 0.3299(5) 0.1090(4) 0.0656(17) Uani 1 1 d . . .
H3 H 0.3837 0.2691 0.1075 0.079 Uiso 1 1 calc R . .
N11 N 0.7212(5) 1.1866(4) 0.4019(4) 0.0288(12) Uani 1 1 d . . .
N4 N 0.6009(5) 1.0214(4) 0.2056(3) 0.0290(12) Uani 1 1 d . . .
N1 N 1.0692(5) 1.0391(4) 0.1448(3) 0.0283(12) Uani 1 1 d . . .
N5 N 0.4629(5) 1.0285(5) 0.3409(4) 0.0322(13) Uani 1 1 d . . .
N12 N 0.6542(6) 1.2589(5) 0.3727(4) 0.0363(14) Uani 1 1 d . . .
N18 N 0.4054(6) 0.6123(5) 0.0974(4) 0.0403(14) Uani 1 1 d . . .
C4 C 0.5654(6) 1.0130(5) 0.1297(4) 0.0227(13) Uani 1 1 d . . .
N17 N 0.4962(6) 0.6903(5) 0.1782(4) 0.0348(13) Uani 1 1 d . . .
O2 O 1.1896(6) 1.4613(4) 0.6954(4) 0.0693(18) Uani 1 1 d . . .
H2 H 1.1252 1.4228 0.6485 0.083 Uiso 1 1 calc R . .
N6 N 0.7306(5) 1.0017(4) 0.4698(3) 0.0276(12) Uani 1 1 d . . .
C3 C 0.9742(6) 1.0189(5) 0.3386(5) 0.0290(14) Uani 1 1 d . . .
N14 N 0.9448(6) 1.4134(5) 0.5694(4) 0.0395(15) Uani 1 1 d . . .
O1 O 1.4349(7) 1.5281(5) 0.3471(5) 0.088(2) Uani 1 1 d . . .
H1 H 1.5080 1.5557 0.3913 0.106 Uiso 1 1 calc R . .
N9 N 1.0307(6) 1.3318(5) 0.0776(4) 0.0383(14) Uani 1 1 d . . .
N13 N 0.8354(5) 1.3411(5) 0.4954(4) 0.0341(13) Uani 1 1 d . . .
C31 C 0.1844(10) 0.2509(8) -0.1347(7) 0.068(3) Uani 1 1 d . . .
H31 H 0.1373 0.1908 -0.1864 0.082 Uiso 1 1 calc R . .
C16 C 0.8284(6) 1.2383(5) 0.4740(4) 0.0342(16) Uani 1 1 d . . .
H16 H 0.8923 1.2083 0.5068 0.041 Uiso 1 1 calc R . .
C15 C 1.3638(9) 1.6017(7) 0.3337(6) 0.049(2) Uani 1 1 d . . .
N8 N 0.8986(6) 1.1965(5) -0.0407(4) 0.0518(17) Uani 1 1 d . . .
C1 C 1.1037(6) 1.0365(5) 0.2173(4) 0.0235(13) Uani 1 1 d . . .
C25 C 0.6015(7) 0.6855(6) 0.2485(5) 0.0384(17) Uani 1 1 d . . .
H25 H 0.6263 0.6237 0.2537 0.046 Uiso 1 1 calc R . .
N15 N 0.5960(5) 0.8472(4) 0.2744(3) 0.0279(12) Uani 1 1 d . . .
N16 N 0.6637(6) 0.7783(5) 0.3077(4) 0.0371(14) Uani 1 1 d . . .
C5 C 1.2281(6) 1.0098(5) 0.4610(4) 0.0216(13) Uani 1 1 d . . .
N10 N 1.0759(7) 1.4373(5) 0.1317(4) 0.0455(15) Uani 1 1 d . . .
C2 C 0.6842(6) 0.9884(5) -0.0044(4) 0.0280(14) Uani 1 1 d . . .
C19 C 1.0457(7) 1.5837(6) 0.6746(5) 0.0365(16) Uani 1 1 d . . .
N7 N 0.9932(5) 1.1630(4) 0.0184(3) 0.0299(12) Uani 1 1 d . . .
C32 C 0.2525(9) 0.2415(7) -0.0525(7) 0.060(2) Uani 1 1 d . . .
H32 H 0.2517 0.1754 -0.0481 0.071 Uiso 1 1 calc R . .
N3 N 0.8654(5) 1.0147(5) 0.3391(4) 0.0330(13) Uani 1 1 d . . .
C10 C 1.2412(8) 1.5718(6) 0.2583(5) 0.0405(17) Uani 1 1 d . . .
C29 C 0.2537(8) 0.4354(6) -0.0681(5) 0.0460(19) Uani 1 1 d . . .
H29 H 0.2532 0.5007 -0.0742 0.055 Uiso 1 1 calc R . .
C11 C 1.1752(9) 1.6496(7) 0.2421(6) 0.059(2) Uani 1 1 d . . .
H11 H 1.0941 1.6313 0.1907 0.071 Uiso 1 1 calc R . .
C27 C 0.4051(8) 0.5202(6) 0.0968(5) 0.0417(18) Uani 1 1 d . . .
H27 H 0.4582 0.5107 0.1502 0.050 Uiso 1 1 calc R . .
C20 C 1.0329(8) 1.6880(7) 0.7070(6) 0.055(2) Uani 1 1 d . . .
H20 H 0.9534 1.7071 0.6766 0.066 Uiso 1 1 calc R . .
C30 C 0.1840(9) 0.3475(7) -0.1425(5) 0.057(2) Uani 1 1 d . . .
H30 H 0.1358 0.3526 -0.1991 0.069 Uiso 1 1 calc R . .
C26 C 0.4974(7) 0.7919(5) 0.1973(4) 0.0347(16) Uani 1 1 d . . .
H26 H 0.4357 0.8194 0.1603 0.042 Uiso 1 1 calc R . .
C8 C 0.9234(8) 1.2975(6) -0.0029(5) 0.051(2) Uani 1 1 d . . .
H8 H 0.8734 1.3406 -0.0281 0.061 Uiso 1 1 calc R . .
C18 C 0.9361(7) 1.5084(6) 0.5975(5) 0.0377(17) Uani 1 1 d . . .
H18 H 0.8578 1.5292 0.5676 0.045 Uiso 1 1 calc R . .
C33 C 0.3226(7) 0.3302(6) 0.0241(6) 0.0448(19) Uani 1 1 d . . .
C13 C 1.3443(9) 1.7795(7) 0.3721(7) 0.062(2) Uani 1 1 d . . .
H13 H 1.3798 1.8498 0.4100 0.074 Uiso 1 1 calc R . .
C14 C 1.4134(8) 1.7057(6) 0.3911(6) 0.048(2) Uani 1 1 d . . .
H14 H 1.4943 1.7251 0.4428 0.057 Uiso 1 1 calc R . .
C28 C 0.3260(7) 0.4298(6) 0.0170(5) 0.0365(16) Uani 1 1 d . . .
C7 C 1.0693(7) 1.2455(6) 0.0894(5) 0.0358(16) Uani 1 1 d . . .
H7 H 1.1400 1.2446 0.1407 0.043 Uiso 1 1 calc R . .
C12 C 1.2235(10) 1.7524(7) 0.2981(7) 0.074(3) Uani 1 1 d . . .
H12 H 1.1750 1.8031 0.2862 0.088 Uiso 1 1 calc R . .
C22 C 1.2477(8) 1.7354(6) 0.8269(6) 0.054(2) Uani 1 1 d . . .
H22 H 1.3160 1.7859 0.8787 0.064 Uiso 1 1 calc R . .
C21 C 1.1327(9) 1.7614(7) 0.7809(6) 0.059(2) Uani 1 1 d . . .
H21 H 1.1222 1.8305 0.8003 0.071 Uiso 1 1 calc R . .
C23 C 1.2633(8) 1.6340(6) 0.7967(5) 0.053(2) Uani 1 1 d . . .
H23 H 1.3432 1.6162 0.8282 0.064 Uiso 1 1 calc R . .
C6 C 1.3548(6) 1.0303(6) 0.3409(4) 0.0301(15) Uani 1 1 d . . .
C9 C 1.1869(8) 1.4635(6) 0.1989(5) 0.0423(18) Uani 1 1 d . . .
H9 H 1.2350 1.4126 0.2107 0.051 Uiso 1 1 calc R . .
C17 C 0.7254(7) 1.3506(6) 0.4309(5) 0.0379(17) Uani 1 1 d . . .
H17 H 0.7035 1.4141 0.4283 0.046 Uiso 1 1 calc R . .
C24 C 1.1642(7) 1.5586(6) 0.7216(5) 0.0410(17) Uani 1 1 d . . .
O5 O 1.3187(6) 1.3968(5) 0.5228(4) 0.0644(17) Uani 1 1 d . . .
O6 O 1.1524(6) 1.2385(4) 0.5369(4) 0.0617(16) Uani 1 1 d . . .
O4 O 1.3239(7) 1.3361(5) 0.3510(4) 0.0773(19) Uani 1 1 d . . .
O7 O 0.3988(5) 0.1989(4) 0.2124(3) 0.0484(13) Uani 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 C4 1.972(6) . ?
Pt1 C4 1.972(6) 2_675 ?
Pt1 C2 1.980(6) . ?
Pt1 C2 1.980(6) 2_675 ?
Pt2 C5 1.978(5) . ?
Pt2 C1 1.982(6) . ?
Pt2 C3 1.985(6) . ?
Pt2 C6 1.990(6) . ?
Fe1 N1 2.134(5) . ?
Fe1 N1 2.134(5) 2_775 ?
Fe1 N2 2.158(5) . ?
Fe1 N2 2.158(5) 2_775 ?
Fe1 N7 2.194(6) 2_775 ?
Fe1 N7 2.194(6) . ?
Fe2 N4 2.109(5) . ?
Fe2 N5 2.119(5) . ?
Fe2 N6 2.133(5) . ?
Fe2 N3 2.146(5) . ?
Fe2 N11 2.189(6) . ?
Fe2 N15 2.193(6) . ?
N2 C2 1.143(8) . ?
O3 C33 1.359(9) . ?
O3 H3 0.8300 . ?
N11 C16 1.295(8) . ?
N11 N12 1.398(8) . ?
N4 C4 1.152(8) . ?
N1 C1 1.147(7) . ?
N5 C6 1.139(8) 1_455 ?
N12 C17 1.306(9) . ?
N18 C27 1.272(9) . ?
N18 N17 1.403(8) . ?
N17 C26 1.341(9) . ?
N17 C25 1.354(9) . ?
O2 C24 1.363(9) . ?
O2 H2 0.8300 . ?
N6 C5 1.151(8) 2_776 ?
C3 N3 1.142(8) . ?
N14 C18 1.276(9) . ?
N14 N13 1.399(8) . ?
O1 C15 1.355(10) . ?
O1 H1 0.8300 . ?
N9 C7 1.348(9) . ?
N9 C8 1.353(9) . ?
N9 N10 1.397(8) . ?
N13 C16 1.345(9) . ?
N13 C17 1.354(8) . ?
C31 C32 1.372(13) . ?
C31 C30 1.382(13) . ?
C31 H31 0.9400 . ?
C16 H16 0.9400 . ?
C15 C14 1.395(11) . ?
C15 C10 1.399(11) . ?
N8 C8 1.305(10) . ?
N8 N7 1.385(7) . ?
C25 N16 1.302(9) . ?
C25 H25 0.9400 . ?
N15 C26 1.303(8) . ?
N15 N16 1.390(7) . ?
C5 N6 1.151(8) 2_776 ?
N10 C9 1.258(9) . ?
C19 C24 1.386(10) . ?
C19 C20 1.414(11) . ?
C19 C18 1.437(10) . ?
N7 C7 1.313(9) . ?
C32 C33 1.390(12) . ?
C32 H32 0.9400 . ?
C10 C11 1.386(11) . ?
C10 C9 1.454(11) . ?
C29 C30 1.366(11) . ?
C29 C28 1.401(10) . ?
C29 H29 0.9400 . ?
C11 C12 1.375(12) . ?
C11 H11 0.9400 . ?
C27 C28 1.444(10) . ?
C27 H27 0.9400 . ?
C20 C21 1.359(12) . ?
C20 H20 0.9400 . ?
C30 H30 0.9400 . ?
C26 H26 0.9400 . ?
C8 H8 0.9400 . ?
C18 H18 0.9400 . ?
C33 C28 1.417(10) . ?
C13 C14 1.369(12) . ?
C13 C12 1.378(12) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C7 H7 0.9400 . ?
C12 H12 0.9400 . ?
C22 C21 1.360(12) . ?
C22 C23 1.383(11) . ?
C22 H22 0.9400 . ?
C21 H21 0.9400 . ?
C23 C24 1.376(10) . ?
C23 H23 0.9400 . ?
C6 N5 1.139(8) 1_655 ?
C9 H9 0.9400 . ?
C17 H17 0.9400 . ?

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
C4 Pt1 C4 180.000(1) . 2_675 ?
C4 Pt1 C2 90.5(2) . . ?
C4 Pt1 C2 89.5(2) 2_675 . ?
C4 Pt1 C2 89.5(2) . 2_675 ?
C4 Pt1 C2 90.5(2) 2_675 2_675 ?
C2 Pt1 C2 180.00(2) . 2_675 ?
C5 Pt2 C1 177.8(2) . . ?
C5 Pt2 C3 91.7(2) . . ?
C1 Pt2 C3 89.6(2) . . ?
C5 Pt2 C6 88.5(2) . . ?
C1 Pt2 C6 90.3(2) . . ?
C3 Pt2 C6 179.3(3) . . ?
N1 Fe1 N1 180.00(10) . 2_775 ?
N1 Fe1 N2 90.5(2) . . ?
N1 Fe1 N2 89.5(2) 2_775 . ?
N1 Fe1 N2 89.5(2) . 2_775 ?
N1 Fe1 N2 90.5(2) 2_775 2_775 ?
N2 Fe1 N2 180.0(3) . 2_775 ?
N1 Fe1 N7 90.2(2) . 2_775 ?
N1 Fe1 N7 89.8(2) 2_775 2_775 ?
N2 Fe1 N7 93.8(2) . 2_775 ?
N2 Fe1 N7 86.2(2) 2_775 2_775 ?
N1 Fe1 N7 89.8(2) . . ?
N1 Fe1 N7 90.2(2) 2_775 . ?
N2 Fe1 N7 86.2(2) . . ?
N2 Fe1 N7 93.8(2) 2_775 . ?
N7 Fe1 N7 179.998(2) 2_775 . ?
N4 Fe2 N5 90.2(2) . . ?
N4 Fe2 N6 175.1(2) . . ?
N5 Fe2 N6 93.2(2) . . ?
N4 Fe2 N3 89.3(2) . . ?
N5 Fe2 N3 176.7(2) . . ?
N6 Fe2 N3 87.5(2) . . ?
N4 Fe2 N11 92.3(2) . . ?
N5 Fe2 N11 87.9(2) . . ?
N6 Fe2 N11 91.3(2) . . ?
N3 Fe2 N11 88.9(2) . . ?
N4 Fe2 N15 87.1(2) . . ?
N5 Fe2 N15 90.7(2) . . ?
N6 Fe2 N15 89.4(2) . . ?
N3 Fe2 N15 92.5(2) . . ?
N11 Fe2 N15 178.48(19) . . ?
C2 N2 Fe1 167.8(6) . . ?
C33 O3 H3 109.5 . . ?
C16 N11 N12 107.4(5) . . ?
C16 N11 Fe2 125.1(5) . . ?
N12 N11 Fe2 127.5(4) . . ?
C4 N4 Fe2 173.0(6) . . ?
C1 N1 Fe1 164.6(5) . . ?
C6 N5 Fe2 177.2(6) 1_455 . ?
C17 N12 N11 106.3(5) . . ?
C27 N18 N17 114.5(6) . . ?
N4 C4 Pt1 178.4(6) . . ?
C26 N17 C25 105.3(6) . . ?
C26 N17 N18 123.4(6) . . ?
C25 N17 N18 131.3(6) . . ?
C24 O2 H2 109.5 . . ?
C5 N6 Fe2 176.6(5) 2_776 . ?
N3 C3 Pt2 178.7(6) . . ?
C18 N14 N13 119.0(6) . . ?
C15 O1 H1 109.5 . . ?
C7 N9 C8 105.5(6) . . ?
C7 N9 N10 132.9(6) . . ?
C8 N9 N10 121.6(6) . . ?
C16 N13 C17 105.7(6) . . ?
C16 N13 N14 121.1(5) . . ?
C17 N13 N14 133.2(6) . . ?
C32 C31 C30 121.0(9) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
N11 C16 N13 110.4(6) . . ?
N11 C16 H16 124.8 . . ?
N13 C16 H16 124.8 . . ?
O1 C15 C14 121.3(8) . . ?
O1 C15 C10 118.3(8) . . ?
C14 C15 C10 120.3(8) . . ?
C8 N8 N7 106.4(6) . . ?
N1 C1 Pt2 177.4(6) . . ?
N16 C25 N17 110.6(6) . . ?
N16 C25 H25 124.7 . . ?
N17 C25 H25 124.7 . . ?
C26 N15 N16 107.1(5) . . ?
C26 N15 Fe2 128.6(4) . . ?
N16 N15 Fe2 124.1(4) . . ?
C25 N16 N15 106.5(6) . . ?
N6 C5 Pt2 176.9(5) 2_776 . ?
C9 N10 N9 117.1(7) . . ?
N2 C2 Pt1 179.0(7) . . ?
C24 C19 C20 117.4(7) . . ?
C24 C19 C18 123.1(7) . . ?
C20 C19 C18 119.6(7) . . ?
C7 N7 N8 107.5(6) . . ?
C7 N7 Fe1 127.1(4) . . ?
N8 N7 Fe1 125.2(4) . . ?
C31 C32 C33 119.7(8) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C3 N3 Fe2 176.1(6) . . ?
C11 C10 C15 117.4(7) . . ?
C11 C10 C9 121.7(8) . . ?
C15 C10 C9 120.9(7) . . ?
C30 C29 C28 121.1(8) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C12 C11 C10 122.7(9) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N18 C27 C28 122.4(7) . . ?
N18 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C21 C20 C19 121.6(8) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C29 C30 C31 120.0(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N15 C26 N17 110.6(6) . . ?
N15 C26 H26 124.7 . . ?
N17 C26 H26 124.7 . . ?
N8 C8 N9 110.8(7) . . ?
N8 C8 H8 124.6 . . ?
N9 C8 H8 124.6 . . ?
N14 C18 C19 120.1(7) . . ?
N14 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
O3 C33 C32 124.5(8) . . ?
O3 C33 C28 115.3(7) . . ?
C32 C33 C28 120.2(8) . . ?
C14 C13 C12 120.9(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.0(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C29 C28 C33 118.0(7) . . ?
C29 C28 C27 123.1(7) . . ?
C33 C28 C27 118.9(7) . . ?
N7 C7 N9 109.8(6) . . ?
N7 C7 H7 125.1 . . ?
N9 C7 H7 125.1 . . ?
C11 C12 C13 118.6(9) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C21 C22 C23 119.3(8) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C20 C21 C22 120.3(8) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C24 C23 C22 121.3(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N5 C6 Pt2 176.9(6) 1_655 . ?
N10 C9 C10 120.4(7) . . ?
N10 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N12 C17 N13 110.2(6) . . ?
N12 C17 H17 124.9 . . ?
N13 C17 H17 124.9 . . ?
O2 C24 C23 117.3(7) . . ?
O2 C24 C19 122.7(7) . . ?
C23 C24 C19 120.0(7) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.44
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.179
# start Validation Reply Form
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O4 Check 
RESPONSE: hydrogen atoms were not affixed to solvent water
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O4     ..  O5      ..       2.71 Ang.  
RESPONSE: short hydrogen bonding interactions between solvent water
;
# end Validation Reply Form
