# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 N10 O2.88'
_chemical_formula_weight         568.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   4.188(5)
_cell_length_b                   21.206(5)
_cell_length_c                   30.008(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.247(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2664(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5014
_cell_measurement_theta_min      4.1870
_cell_measurement_theta_max      75.8920

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16775
_diffrn_reflns_av_R_equivalents  0.1983
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         58.93
_reflns_number_total             3836
_reflns_number_gt                2702
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1487P)²+0.0000P] 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         3836
_refine_ls_number_parameters     386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2368
_refine_ls_wR_factor_gt          0.2076
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
O1 O 0.8836(7) 0.32296(13) 0.02437(8) 0.0273(7) Uani 1 1 d . . .
O2 O 0.1984(7) 0.40376(13) -0.08211(9) 0.0303(7) Uani 1 1 d . . .
N1 N 1.0455(9) -0.13346(14) 0.34892(11) 0.0265(8) Uani 1 1 d . . .
N2 N 0.9954(7) 0.18707(12) 0.27716(9) 0.0121(7) Uani 1 1 d . . .
N3 N 1.3209(9) 0.51562(13) 0.31099(10) 0.0238(8) Uani 1 1 d . . .
N4 N 0.5102(7) 0.17667(13) 0.12031(9) 0.0142(7) Uani 1 1 d . . .
N5 N 0.4621(8) 0.11749(14) 0.10522(9) 0.0223(8) Uani 1 1 d . . .
N6 N 0.6209(8) 0.11199(14) 0.06823(9) 0.0218(8) Uani 1 1 d . . .
N7 N 0.7552(7) 0.19385(13) -0.02006(9) 0.0149(7) Uani 1 1 d . . .
N8 N 0.4330(8) 0.18669(14) -0.08021(9) 0.0195(8) Uani 1 1 d . . .
N9 N 0.2913(7) 0.29809(14) -0.08516(9) 0.0172(7) Uani 1 1 d . . .
N10 N 0.5398(8) 0.36208(13) -0.02952(9) 0.0186(7) Uani 1 1 d . . .
C1 C 0.9715(10) -0.08337(17) 0.32352(12) 0.0215(9) Uani 1 1 d . . .
H1 H 0.8430 -0.0897 0.2974 0.026 Uiso 1 1 calc R . .
C2 C 1.2226(10) -0.12311(16) 0.38548(11) 0.0220(9) Uani 1 1 d . . .
H2 H 1.2715 -0.1579 0.4043 0.026 Uiso 1 1 calc R . .
C3 C 1.3399(10) -0.06435(18) 0.39763(12) 0.0251(9) Uani 1 1 d . . .
H3 H 1.4713 -0.0597 0.4236 0.030 Uiso 1 1 calc R . .
C4 C 1.2634(10) -0.01263(16) 0.37152(11) 0.0198(9) Uani 1 1 d . . .
H4 H 1.3385 0.0282 0.3794 0.024 Uiso 1 1 calc R . .
C5 C 1.0751(9) -0.02173(16) 0.33366(11) 0.0180(8) Uani 1 1 d . . .
C6 C 0.9838(10) 0.03062(16) 0.30590(11) 0.0177(8) Uani 1 1 d . . .
C7 C 0.9218(9) 0.07756(16) 0.28461(11) 0.0177(9) Uani 1 1 d . . .
C8 C 0.8506(9) 0.13462(15) 0.26059(10) 0.0132(8) Uani 1 1 d . . .
C9 C 0.6490(9) 0.13455(15) 0.22317(11) 0.0150(8) Uani 1 1 d . . .
H9 H 0.5562 0.0964 0.2124 0.018 Uiso 1 1 calc R . .
C10 C 0.5859(9) 0.19188(15) 0.20168(11) 0.0140(8) Uani 1 1 d . . .
C11 C 0.7310(9) 0.24625(15) 0.21829(10) 0.0136(8) Uani 1 1 d . . .
H11 H 0.6960 0.2857 0.2041 0.016 Uiso 1 1 calc R . .
C12 C 0.9273(9) 0.24189(15) 0.25593(11) 0.0146(8) Uani 1 1 d . . .
C13 C 1.0726(9) 0.29771(16) 0.27438(11) 0.0159(8) Uani 1 1 d . . .
C14 C 1.1842(9) 0.34592(16) 0.28944(11) 0.0166(8) Uani 1 1 d . . .
C15 C 1.3090(9) 0.40198(15) 0.30938(11) 0.0146(8) Uani 1 1 d . . .
C16 C 1.5057(9) 0.40005(16) 0.34715(12) 0.0193(9) Uani 1 1 d . . .
H16 H 1.5696 0.3607 0.3596 0.023 Uiso 1 1 calc R . .
C17 C 1.6075(10) 0.45568(18) 0.36639(12) 0.0235(9) Uani 1 1 d . . .
H17 H 1.7445 0.4556 0.3920 0.028 Uiso 1 1 calc R . .
C18 C 1.5046(9) 0.51176(16) 0.34730(12) 0.0201(9) Uani 1 1 d . . .
H18 H 1.5703 0.5500 0.3612 0.024 Uiso 1 1 calc R . .
C19 C 1.2218(9) 0.46122(16) 0.29271(11) 0.0169(8) Uani 1 1 d . . .
H19 H 1.0851 0.4630 0.2671 0.020 Uiso 1 1 calc R . .
C20 C 0.3621(9) 0.19573(17) 0.16181(11) 0.0198(9) Uani 1 1 d . . .
H20A H 0.1749 0.1684 0.1670 0.024 Uiso 1 1 calc R . .
H20B H 0.2841 0.2396 0.1587 0.024 Uiso 1 1 calc R . .
C21 C 0.6980(9) 0.20927(16) 0.09251(11) 0.0166(8) Uani 1 1 d . . .
H21 H 0.7669 0.2518 0.0954 0.020 Uiso 1 1 calc R . .
C22 C 0.7675(9) 0.16758(16) 0.05929(11) 0.0150(8) Uani 1 1 d . . .
C23 C 0.9585(9) 0.17481(19) 0.01798(11) 0.0213(9) Uani 1 1 d . . .
H23A H 1.1268 0.2069 0.0232 0.026 Uiso 1 1 calc R . .
H23B H 1.0642 0.1343 0.0111 0.026 Uiso 1 1 calc R . .
C24 C 0.6230(9) 0.15575(17) -0.05154(11) 0.0183(9) Uani 1 1 d . . .
H24 H 0.6615 0.1117 -0.0530 0.022 Uiso 1 1 calc R . .
C25 C 0.4472(9) 0.24734(16) -0.06582(10) 0.0148(8) Uani 1 1 d . . .
C26 C 0.6377(9) 0.25383(16) -0.02867(10) 0.0153(8) Uani 1 1 d . . .
C27 C 0.7069(9) 0.31296(17) -0.00783(11) 0.0177(8) Uani 1 1 d . . .
C28 C 0.3362(9) 0.35752(17) -0.06662(11) 0.0197(9) Uani 1 1 d . . .
C29 C 0.5878(11) 0.42604(18) -0.01124(13) 0.0302(10) Uani 1 1 d . . .
H29A H 0.7998 0.4414 -0.0191 0.036 Uiso 1 1 calc R . .
H29B H 0.5713 0.4248 0.0213 0.036 Uiso 1 1 calc R . .
H29C H 0.4241 0.4544 -0.0237 0.036 Uiso 1 1 calc R . .
C30 C 0.0973(10) 0.29105(17) -0.12631(11) 0.0277(10) Uani 1 1 d . . .
H30A H 0.2378 0.2835 -0.1515 0.033 Uiso 1 1 calc R . .
H30B H -0.0263 0.3297 -0.1317 0.033 Uiso 1 1 calc R . .
H30C H -0.0487 0.2553 -0.1232 0.033 Uiso 1 1 calc R . .
O50 O 0.567(2) 0.00601(17) -0.02277(17) 0.032(3) Uiso 0.25 1 d PR . 1
O51 O 0.946(2) 0.00252(19) -0.02948(18) 0.042(3) Uiso 0.25 1 d PR . 2
O52 O 0.345(2) 0.00391(18) -0.02290(17) 0.027(5) Uiso 0.13 1 d PR A 3
O53 O 1.183(2) 0.0024(2) -0.02331(17) 0.025(5) Uiso 0.13 1 d PR B 4
O54 O 0.757(2) 0.00140(17) -0.02487(18) 0.032(5) Uiso 0.13 1 d PR C 5


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C27 1.223(5) . ?
O2 C28 1.224(5) . ?
N1 C2 1.329(5) . ?
N1 C1 1.340(5) . ?
N2 C12 1.353(4) . ?
N2 C8 1.356(4) . ?
N3 C18 1.322(5) . ?
N3 C19 1.339(5) . ?
N4 N5 1.348(4) . ?
N4 C21 1.349(5) . ?
N4 C20 1.460(4) . ?
N5 N6 1.312(4) . ?
N6 C22 1.359(5) . ?
N7 C24 1.352(5) . ?
N7 C26 1.386(5) . ?
N7 C23 1.466(5) . ?
N8 C24 1.332(5) . ?
N8 C25 1.357(5) . ?
N9 C25 1.380(5) . ?
N9 C28 1.389(5) . ?
N9 C30 1.471(4) . ?
N10 C28 1.391(5) . ?
N10 C27 1.407(5) . ?
N10 C29 1.475(5) . ?
C1 C5 1.408(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.381(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.435(5) . ?
C6 C7 1.208(5) . ?
C7 C8 1.436(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.390(5) . ?
C10 C20 1.506(5) . ?
C11 C12 1.386(5) . ?
C12 C13 1.436(5) . ?
C13 C14 1.208(5) . ?
C14 C15 1.425(5) . ?
C15 C16 1.387(5) . ?
C15 C19 1.398(5) . ?
C16 C17 1.377(5) . ?
C17 C18 1.385(5) . ?
C21 C22 1.368(5) . ?
C22 C23 1.498(5) . ?
C25 C26 1.363(5) . ?
C26 C27 1.428(5) . ?
O50 O50 1.510(15) 3_655 ?
O51 O51 1.820(8) 3_755 ?

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
C2 N1 C1 117.2(3) . . ?
C12 N2 C8 116.4(3) . . ?
C18 N3 C19 117.0(3) . . ?
N5 N4 C21 110.8(3) . . ?
N5 N4 C20 118.7(3) . . ?
C21 N4 C20 130.5(3) . . ?
N6 N5 N4 107.0(3) . . ?
N5 N6 C22 109.2(3) . . ?
C24 N7 C26 106.2(3) . . ?
C24 N7 C23 127.0(3) . . ?
C26 N7 C23 126.6(3) . . ?
C24 N8 C25 103.9(3) . . ?
C25 N9 C28 118.7(3) . . ?
C25 N9 C30 121.4(3) . . ?
C28 N9 C30 119.7(3) . . ?
C28 N10 C27 127.5(3) . . ?
C28 N10 C29 116.0(3) . . ?
C27 N10 C29 116.5(3) . . ?
N1 C1 C5 123.1(3) . . ?
N1 C2 C3 123.6(3) . . ?
C4 C3 C2 119.2(3) . . ?
C3 C4 C5 118.4(3) . . ?
C4 C5 C1 118.3(3) . . ?
C4 C5 C6 120.6(3) . . ?
C1 C5 C6 121.0(3) . . ?
C7 C6 C5 175.0(4) . . ?
C6 C7 C8 178.1(3) . . ?
N2 C8 C9 123.8(3) . . ?
N2 C8 C7 114.9(3) . . ?
C9 C8 C7 121.3(3) . . ?
C8 C9 C10 118.5(3) . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C20 120.0(3) . . ?
C9 C10 C20 121.4(3) . . ?
C12 C11 C10 118.9(3) . . ?
N2 C12 C11 123.8(3) . . ?
N2 C12 C13 116.3(3) . . ?
C11 C12 C13 119.9(3) . . ?
C14 C13 C12 177.5(4) . . ?
C13 C14 C15 177.0(4) . . ?
C16 C15 C19 117.7(3) . . ?
C16 C15 C14 121.6(3) . . ?
C19 C15 C14 120.6(3) . . ?
C17 C16 C15 119.3(3) . . ?
C16 C17 C18 118.1(3) . . ?
N3 C18 C17 124.4(3) . . ?
N3 C19 C15 123.4(3) . . ?
N4 C20 C10 113.2(3) . . ?
N4 C21 C22 104.8(3) . . ?
N6 C22 C21 108.2(3) . . ?
N6 C22 C23 120.3(3) . . ?
C21 C22 C23 131.5(3) . . ?
N7 C23 C22 111.2(3) . . ?
N8 C24 N7 112.7(3) . . ?
N8 C25 C26 112.1(3) . . ?
N8 C25 N9 126.0(3) . . ?
C26 C25 N9 121.9(3) . . ?
C25 C26 N7 105.0(3) . . ?
C25 C26 C27 123.8(3) . . ?
N7 C26 C27 131.0(3) . . ?
O1 C27 N10 121.6(3) . . ?
O1 C27 C26 127.7(3) . . ?
N10 C27 C26 110.7(3) . . ?
O2 C28 N9 121.1(3) . . ?
O2 C28 N10 121.6(3) . . ?
N9 C28 N10 117.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        58.93
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 985678'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H23 Cl3 Fe N6'
_chemical_formula_weight         665.77

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.4645(5)
_cell_length_b                   16.4498(5)
_cell_length_c                   16.6038(6)
_cell_angle_alpha                105.696(2)
_cell_angle_beta                 102.138(2)
_cell_angle_gamma                95.838(2)
_cell_volume                     2904.99(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    89(2)
_cell_measurement_reflns_used    7541
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      89(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45392
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         26.44
_reflns_number_total             11804
_reflns_number_gt                8247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+1.4535P] 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         11804
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21828(3) 0.93912(2) 1.30341(2) 0.01196(10) Uani 1 1 d . . .
Fe2 Fe 0.72521(3) 0.94107(2) 1.30498(2) 0.01232(10) Uani 1 1 d . . .
C1 C 0.2658(3) 0.87269(17) 1.38963(18) 0.0217(6) Uani 1 1 d . . .
H1 H 0.3398 0.8852 1.4328 0.026 Uiso 1 1 calc R . .
C2 C 0.1583(3) 0.90538(17) 1.39963(17) 0.0215(6) Uani 1 1 d . . .
H2 H 0.1476 0.9436 1.4508 0.026 Uiso 1 1 calc R . .
C3 C 0.0695(2) 0.87121(16) 1.32016(17) 0.0179(6) Uani 1 1 d . . .
H3 H -0.0110 0.8825 1.3086 0.022 Uiso 1 1 calc R . .
C4 C 0.1226(3) 0.81686(16) 1.26086(18) 0.0202(6) Uani 1 1 d . . .
H4 H 0.0837 0.7854 1.2026 0.024 Uiso 1 1 calc R . .
C5 C 0.2436(3) 0.81799(16) 1.30397(18) 0.0203(6) Uani 1 1 d . . .
H5 H 0.3001 0.7874 1.2796 0.024 Uiso 1 1 calc R . .
C6 C 0.2052(2) 0.98691(15) 1.20026(16) 0.0123(5) Uani 1 1 d . . .
C7 C 0.3280(2) 0.98004(15) 1.23462(16) 0.0135(6) Uani 1 1 d . . .
H7 H 0.3772 0.9471 1.2041 0.016 Uiso 1 1 calc R . .
C8 C 0.3632(2) 1.03127(15) 1.32243(16) 0.0151(6) Uani 1 1 d . . .
H8 H 0.4405 1.0386 1.3607 0.018 Uiso 1 1 calc R . .
C9 C 0.2641(2) 1.06958(15) 1.34344(16) 0.0144(6) Uani 1 1 d . . .
H9 H 0.2631 1.1069 1.3980 0.017 Uiso 1 1 calc R . .
C10 C 0.1660(2) 1.04219(15) 1.26821(15) 0.0127(5) Uani 1 1 d . . .
H10 H 0.0880 1.0580 1.2639 0.015 Uiso 1 1 calc R . .
C11 C 0.1355(2) 0.94784(15) 1.11083(15) 0.0116(5) Uani 1 1 d . . .
C12 C 0.0597(2) 0.85937(16) 0.88028(15) 0.0144(6) Uani 1 1 d . . .
H12A H 0.0914 0.9068 0.8605 0.017 Uiso 1 1 calc R . .
H12B H -0.0274 0.8414 0.8509 0.017 Uiso 1 1 calc R . .
C13 C 0.1250(2) 0.78485(15) 0.85381(15) 0.0132(5) Uani 1 1 d . . .
C14 C 0.1983(2) 0.78717(15) 0.79772(16) 0.0146(6) Uani 1 1 d . . .
H14 H 0.2096 0.8358 0.7780 0.017 Uiso 1 1 calc R . .
C15 C 0.2554(2) 0.71747(16) 0.77036(15) 0.0137(6) Uani 1 1 d . . .
C16 C 0.1711(2) 0.64528(16) 0.85043(16) 0.0148(6) Uani 1 1 d . . .
C17 C 0.1103(2) 0.71220(15) 0.88075(16) 0.0147(6) Uani 1 1 d . . .
H17 H 0.0601 0.7082 0.9188 0.018 Uiso 1 1 calc R . .
C18 C 0.1582(2) 0.56812(16) 0.87509(16) 0.0166(6) Uani 1 1 d . . .
C19 C 0.1479(2) 0.50210(16) 0.89219(16) 0.0182(6) Uani 1 1 d . . .
C20 C 0.1431(2) 0.42202(16) 0.91218(16) 0.0166(6) Uani 1 1 d . . .
C21 C 0.2288(3) 0.36999(17) 0.89530(17) 0.0212(6) Uani 1 1 d . . .
H21 H 0.2893 0.3856 0.8684 0.025 Uiso 1 1 calc R . .
C22 C 0.2244(3) 0.29481(17) 0.91835(18) 0.0229(7) Uani 1 1 d . . .
H22 H 0.2821 0.2583 0.9079 0.028 Uiso 1 1 calc R . .
C23 C 0.1354(3) 0.27429(17) 0.95645(17) 0.0222(7) Uani 1 1 d . . .
H23 H 0.1339 0.2232 0.9727 0.027 Uiso 1 1 calc R . .
C24 C 0.0558(3) 0.39445(17) 0.95018(18) 0.0220(6) Uani 1 1 d . . .
H24 H -0.0036 0.4293 0.9612 0.026 Uiso 1 1 calc R . .
C25 C 0.3306(2) 0.71855(15) 0.71077(16) 0.0152(6) Uani 1 1 d . . .
C26 C 0.3890(2) 0.72253(16) 0.65990(16) 0.0156(6) Uani 1 1 d . . .
C27 C 0.4564(2) 0.72917(15) 0.59750(16) 0.0132(5) Uani 1 1 d . . .
C28 C 0.5466(2) 0.68142(16) 0.58195(16) 0.0162(6) Uani 1 1 d . . .
H28 H 0.5668 0.6421 0.6132 0.019 Uiso 1 1 calc R . .
C29 C 0.6065(2) 0.69164(16) 0.52062(16) 0.0162(6) Uani 1 1 d . . .
H29 H 0.6687 0.6596 0.5090 0.019 Uiso 1 1 calc R . .
C30 C 0.5744(2) 0.74943(16) 0.47629(16) 0.0169(6) Uani 1 1 d . . .
H30 H 0.6151 0.7553 0.4334 0.020 Uiso 1 1 calc R . .
C31 C 0.4314(2) 0.78593(16) 0.54933(17) 0.0174(6) Uani 1 1 d . . .
H31 H 0.3692 0.8185 0.5592 0.021 Uiso 1 1 calc R . .
N1 N 0.01232(19) 0.93984(12) 1.08797(13) 0.0134(5) Uani 1 1 d . . .
N2 N -0.0259(2) 0.90485(13) 1.00313(13) 0.0143(5) Uani 1 1 d . . .
N3 N 0.07272(19) 0.89079(12) 0.97324(13) 0.0127(5) Uani 1 1 d . . .
N4 N 0.2439(2) 0.64692(13) 0.79673(13) 0.0147(5) Uani 1 1 d . . .
N5 N 0.0502(2) 0.32217(14) 0.97212(15) 0.0255(6) Uani 1 1 d . . .
N6 N 0.4893(2) 0.79737(14) 0.49049(14) 0.0187(5) Uani 1 1 d . . .
C32 C 0.1748(2) 0.91727(15) 1.03774(16) 0.0133(5) Uani 1 1 d . . .
H32 H 0.2558 0.9152 1.0334 0.016 Uiso 1 1 calc R . .
C33 C 0.7090(2) 0.98939(15) 1.20255(16) 0.0131(6) Uani 1 1 d . . .
C34 C 0.6720(2) 1.04468(15) 1.27224(16) 0.0134(6) Uani 1 1 d . . .
H34 H 0.5943 1.0607 1.2699 0.016 Uiso 1 1 calc R . .
C35 C 0.7728(2) 1.07103(15) 1.34536(16) 0.0151(6) Uani 1 1 d . . .
H35 H 0.7741 1.1084 1.4005 0.018 Uiso 1 1 calc R . .
C36 C 0.8705(2) 1.03249(15) 1.32254(16) 0.0152(6) Uani 1 1 d . . .
H36 H 0.9485 1.0391 1.3597 0.018 Uiso 1 1 calc R . .
C37 C 0.8321(2) 0.98201(15) 1.23426(16) 0.0135(6) Uani 1 1 d . . .
H37 H 0.8798 0.9492 1.2021 0.016 Uiso 1 1 calc R . .
C38 C 0.6368(2) 0.95084(15) 1.11372(16) 0.0125(5) Uani 1 1 d . . .
C39 C 0.5553(3) 0.86404(16) 0.88281(15) 0.0161(6) Uani 1 1 d . . .
H39A H 0.5881 0.9113 0.8632 0.019 Uiso 1 1 calc R . .
H39B H 0.4679 0.8474 0.8541 0.019 Uiso 1 1 calc R . .
C40 C 0.6179(2) 0.78837(15) 0.85539(15) 0.0120(5) Uani 1 1 d . . .
C41 C 0.5971(2) 0.71487(15) 0.87972(15) 0.0146(6) Uani 1 1 d . . .
H41 H 0.5450 0.7113 0.9166 0.017 Uiso 1 1 calc R . .
C42 C 0.6545(2) 0.64652(15) 0.84873(16) 0.0150(6) Uani 1 1 d . . .
C43 C 0.7487(2) 0.71972(16) 0.77305(16) 0.0146(6) Uani 1 1 d . . .
C44 C 0.8255(2) 0.71928(15) 0.71523(16) 0.0153(6) Uani 1 1 d . . .
C45 C 0.8846(2) 0.71842(15) 0.66363(16) 0.0152(6) Uani 1 1 d . . .
C46 C 0.9520(2) 0.71832(16) 0.59999(16) 0.0152(6) Uani 1 1 d . . .
C47 C 1.0326(2) 0.66235(17) 0.58254(16) 0.0193(6) Uani 1 1 d . . .
H47 H 1.0462 0.6218 0.6134 0.023 Uiso 1 1 calc R . .
C48 C 1.0927(3) 0.66664(17) 0.51954(17) 0.0219(6) Uani 1 1 d . . .
H48 H 1.1488 0.6293 0.5067 0.026 Uiso 1 1 calc R . .
C49 C 1.0703(3) 0.72601(17) 0.47527(17) 0.0223(6) Uani 1 1 d . . .
H49 H 1.1120 0.7281 0.4319 0.027 Uiso 1 1 calc R . .
C50 C 0.9361(3) 0.77550(17) 0.55169(17) 0.0210(6) Uani 1 1 d . . .
H50 H 0.8806 0.8137 0.5632 0.025 Uiso 1 1 calc R . .
C51 C 0.6944(2) 0.79114(15) 0.80169(15) 0.0148(6) Uani 1 1 d . . .
H51 H 0.7101 0.8409 0.7844 0.018 Uiso 1 1 calc R . .
C52 C 0.6387(3) 0.56782(16) 0.87069(16) 0.0173(6) Uani 1 1 d . . .
C53 C 0.6335(3) 0.50110(16) 0.88648(16) 0.0183(6) Uani 1 1 d . . .
C54 C 0.6357(2) 0.42098(16) 0.90618(16) 0.0165(6) Uani 1 1 d . . .
C55 C 0.7208(3) 0.36985(17) 0.88402(17) 0.0196(6) Uani 1 1 d . . .
H55 H 0.7764 0.3860 0.8538 0.024 Uiso 1 1 calc R . .
C56 C 0.7224(3) 0.29518(17) 0.90702(17) 0.0217(6) Uani 1 1 d . . .
H56 H 0.7801 0.2595 0.8936 0.026 Uiso 1 1 calc R . .
C57 C 0.6392(3) 0.27326(16) 0.94964(17) 0.0197(6) Uani 1 1 d . . .
H57 H 0.6414 0.2218 0.9651 0.024 Uiso 1 1 calc R . .
C58 C 0.5559(3) 0.39313(16) 0.94915(17) 0.0205(6) Uani 1 1 d . . .
H58 H 0.4979 0.4279 0.9643 0.025 Uiso 1 1 calc R . .
C59 C 0.6733(2) 0.92147(15) 1.03953(16) 0.0129(5) Uani 1 1 d . . .
H59 H 0.7539 0.9202 1.0339 0.016 Uiso 1 1 calc R . .
C60 C 0.6725(3) 0.90792(17) 1.40342(17) 0.0215(6) Uani 1 1 d . . .
H60 H 0.6677 0.9465 1.4563 0.026 Uiso 1 1 calc R . .
C61 C 0.5777(3) 0.87643(16) 1.32625(17) 0.0194(6) Uani 1 1 d . . .
H61 H 0.4984 0.8901 1.3185 0.023 Uiso 1 1 calc R . .
C62 C 0.6230(3) 0.82103(16) 1.26323(18) 0.0194(6) Uani 1 1 d . . .
H62 H 0.5794 0.7911 1.2056 0.023 Uiso 1 1 calc R . .
C63 C 0.7448(3) 0.81805(16) 1.30118(18) 0.0218(6) Uani 1 1 d . . .
H63 H 0.7968 0.7856 1.2733 0.026 Uiso 1 1 calc R . .
C64 C 0.7756(3) 0.87135(17) 1.38734(18) 0.0212(6) Uani 1 1 d . . .
H64 H 0.8518 0.8811 1.4276 0.025 Uiso 1 1 calc R . .
N7 N 0.5132(2) 0.94095(13) 1.09239(13) 0.0141(5) Uani 1 1 d . . .
N8 N 0.47267(19) 0.90691(13) 1.00797(13) 0.0139(5) Uani 1 1 d . . .
N9 N 0.57043(19) 0.89472(12) 0.97603(13) 0.0118(5) Uani 1 1 d . . .
N10 N 0.7293(2) 0.64778(13) 0.79618(13) 0.0156(5) Uani 1 1 d . . .
N11 N 0.9930(2) 0.78040(14) 0.49063(15) 0.0239(6) Uani 1 1 d . . .
N12 N 0.5553(2) 0.32043(14) 0.97059(14) 0.0216(5) Uani 1 1 d . . .
C65 C 0.2343(3) 0.52417(17) 0.33197(18) 0.0231(7) Uani 1 1 d . . .
H65 H 0.2618 0.4831 0.2861 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.07632(8) 0.51094(5) 0.30283(6) 0.0488(3) Uani 1 1 d . . .
Cl2 Cl 0.28459(7) 0.50253(4) 0.43121(5) 0.02764(18) Uani 1 1 d . . .
Cl3 Cl 0.29873(8) 0.62905(5) 0.34160(5) 0.0337(2) Uani 1 1 d . . .
C66 C 0.6714(3) 0.52278(17) 0.31091(18) 0.0233(7) Uani 1 1 d . . .
H66 H 0.6716 0.4760 0.2580 0.028 Uiso 1 1 calc R . .
Cl4 Cl 0.81123(8) 0.54100(6) 0.38607(6) 0.0452(2) Uani 1 1 d . . .
Cl5 Cl 0.64671(10) 0.61622(5) 0.28235(5) 0.0465(3) Uani 1 1 d . . .
Cl6 Cl 0.55355(7) 0.49194(4) 0.35422(5) 0.02817(18) 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
Fe1 C8 2.041(3) . ?
Fe1 C10 2.042(2) . ?
Fe1 C9 2.043(2) . ?
Fe1 C1 2.045(3) . ?
Fe1 C5 2.045(2) . ?
Fe1 C7 2.047(3) . ?
Fe1 C2 2.049(3) . ?
Fe1 C4 2.050(3) . ?
Fe1 C3 2.053(3) . ?
Fe1 C6 2.054(2) . ?
Fe2 C34 2.036(2) . ?
Fe2 C35 2.037(2) . ?
Fe2 C60 2.041(3) . ?
Fe2 C64 2.042(3) . ?
Fe2 C36 2.042(3) . ?
Fe2 C63 2.044(3) . ?
Fe2 C33 2.046(2) . ?
Fe2 C37 2.049(3) . ?
Fe2 C62 2.049(3) . ?
Fe2 C61 2.050(3) . ?
C1 C5 1.416(4) . ?
C1 C2 1.418(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.418(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.429(3) . ?
C6 C7 1.432(3) . ?
C6 C11 1.462(3) . ?
C7 C8 1.420(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N1 1.366(3) . ?
C11 C32 1.369(3) . ?
C12 N3 1.459(3) . ?
C12 C13 1.514(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.384(3) . ?
C13 C17 1.392(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 N4 1.351(3) . ?
C15 C25 1.445(4) . ?
C16 N4 1.347(3) . ?
C16 C17 1.398(3) . ?
C16 C18 1.438(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.195(3) . ?
C19 C20 1.442(3) . ?
C20 C24 1.390(4) . ?
C20 C21 1.391(4) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(4) . ?
C22 H22 0.9500 . ?
C23 N5 1.339(4) . ?
C23 H23 0.9500 . ?
C24 N5 1.334(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.194(4) . ?
C26 C27 1.437(4) . ?
C27 C28 1.386(4) . ?
C27 C31 1.398(3) . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 N6 1.334(3) . ?
C30 H30 0.9500 . ?
C31 N6 1.333(3) . ?
C31 H31 0.9500 . ?
N1 N2 1.326(3) . ?
N2 N3 1.344(3) . ?
N3 C32 1.350(3) . ?
C32 H32 0.9500 . ?
C33 C37 1.428(4) . ?
C33 C34 1.436(3) . ?
C33 C38 1.462(3) . ?
C34 C35 1.421(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.412(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.424(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C59 1.365(3) . ?
C38 N7 1.367(3) . ?
C39 N9 1.459(3) . ?
C39 C40 1.512(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C51 1.382(3) . ?
C40 C41 1.389(3) . ?
C41 C42 1.393(3) . ?
C41 H41 0.9500 . ?
C42 N10 1.348(3) . ?
C42 C52 1.441(3) . ?
C43 N10 1.351(3) . ?
C43 C51 1.402(3) . ?
C43 C44 1.432(4) . ?
C44 C45 1.197(4) . ?
C45 C46 1.434(4) . ?
C46 C47 1.388(4) . ?
C46 C50 1.394(4) . ?
C47 C48 1.381(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(4) . ?
C48 H48 0.9500 . ?
C49 N11 1.336(3) . ?
C49 H49 0.9500 . ?
C50 N11 1.331(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.194(3) . ?
C53 C54 1.443(3) . ?
C54 C58 1.386(4) . ?
C54 C55 1.395(4) . ?
C55 C56 1.382(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.375(4) . ?
C56 H56 0.9500 . ?
C57 N12 1.340(3) . ?
C57 H57 0.9500 . ?
C58 N12 1.337(3) . ?
C58 H58 0.9500 . ?
C59 N9 1.348(3) . ?
C59 H59 0.9500 . ?
C60 C64 1.421(4) . ?
C60 C61 1.425(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.416(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.417(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.409(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
N7 N8 1.320(3) . ?
N8 N9 1.347(3) . ?
C65 Cl1 1.749(3) . ?
C65 Cl3 1.757(3) . ?
C65 Cl2 1.770(3) . ?
C65 H65 1.0000 . ?
C66 Cl6 1.751(3) . ?
C66 Cl4 1.754(3) . ?
C66 Cl5 1.759(3) . ?
C66 H66 1.0000 . ?

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 Fe1 C10 68.40(10) . . ?
C8 Fe1 C9 40.56(10) . . ?
C10 Fe1 C9 40.80(10) . . ?
C8 Fe1 C1 107.10(11) . . ?
C10 Fe1 C1 154.19(11) . . ?
C9 Fe1 C1 119.18(11) . . ?
C8 Fe1 C5 120.19(11) . . ?
C10 Fe1 C5 163.88(11) . . ?
C9 Fe1 C5 154.25(11) . . ?
C1 Fe1 C5 40.53(11) . . ?
C8 Fe1 C7 40.66(10) . . ?
C10 Fe1 C7 68.68(10) . . ?
C9 Fe1 C7 68.58(10) . . ?
C1 Fe1 C7 125.47(11) . . ?
C5 Fe1 C7 108.12(11) . . ?
C8 Fe1 C2 125.02(11) . . ?
C10 Fe1 C2 119.84(11) . . ?
C9 Fe1 C2 106.92(10) . . ?
C1 Fe1 C2 40.52(11) . . ?
C5 Fe1 C2 68.07(11) . . ?
C7 Fe1 C2 162.34(11) . . ?
C8 Fe1 C4 155.37(11) . . ?
C10 Fe1 C4 126.50(11) . . ?
C9 Fe1 C4 163.24(11) . . ?
C1 Fe1 C4 68.17(11) . . ?
C5 Fe1 C4 40.49(10) . . ?
C7 Fe1 C4 121.05(11) . . ?
C2 Fe1 C4 68.07(11) . . ?
C8 Fe1 C3 162.23(11) . . ?
C10 Fe1 C3 107.89(11) . . ?
C9 Fe1 C3 125.38(11) . . ?
C1 Fe1 C3 68.22(11) . . ?
C5 Fe1 C3 68.19(11) . . ?
C7 Fe1 C3 155.89(11) . . ?
C2 Fe1 C3 40.45(11) . . ?
C4 Fe1 C3 40.58(10) . . ?
C8 Fe1 C6 68.51(10) . . ?
C10 Fe1 C6 40.85(9) . . ?
C9 Fe1 C6 68.71(10) . . ?
C1 Fe1 C6 163.29(11) . . ?
C5 Fe1 C6 126.53(10) . . ?
C7 Fe1 C6 40.87(10) . . ?
C2 Fe1 C6 155.13(11) . . ?
C4 Fe1 C6 108.68(10) . . ?
C3 Fe1 C6 120.85(11) . . ?
C34 Fe2 C35 40.84(10) . . ?
C34 Fe2 C60 119.91(11) . . ?
C35 Fe2 C60 106.58(11) . . ?
C34 Fe2 C64 155.37(11) . . ?
C35 Fe2 C64 120.37(11) . . ?
C60 Fe2 C64 40.75(11) . . ?
C34 Fe2 C36 68.75(10) . . ?
C35 Fe2 C36 40.51(10) . . ?
C60 Fe2 C36 123.87(11) . . ?
C64 Fe2 C36 107.27(11) . . ?
C34 Fe2 C63 162.38(11) . . ?
C35 Fe2 C63 155.97(11) . . ?
C60 Fe2 C63 68.15(11) . . ?
C64 Fe2 C63 40.35(11) . . ?
C36 Fe2 C63 121.56(11) . . ?
C34 Fe2 C33 41.18(9) . . ?
C35 Fe2 C33 68.69(10) . . ?
C60 Fe2 C33 156.07(11) . . ?
C64 Fe2 C33 162.03(11) . . ?
C36 Fe2 C33 68.67(10) . . ?
C63 Fe2 C33 125.67(11) . . ?
C34 Fe2 C37 68.95(10) . . ?
C35 Fe2 C37 68.41(10) . . ?
C60 Fe2 C37 161.22(11) . . ?
C64 Fe2 C37 124.84(11) . . ?
C36 Fe2 C37 40.74(10) . . ?
C63 Fe2 C37 108.61(11) . . ?
C33 Fe2 C37 40.82(10) . . ?
C34 Fe2 C62 124.89(11) . . ?
C35 Fe2 C62 161.40(11) . . ?
C60 Fe2 C62 68.24(11) . . ?
C64 Fe2 C62 68.18(11) . . ?
C36 Fe2 C62 157.16(11) . . ?
C63 Fe2 C62 40.51(11) . . ?
C33 Fe2 C62 108.36(10) . . ?
C37 Fe2 C62 122.18(10) . . ?
C34 Fe2 C61 106.89(11) . . ?
C35 Fe2 C61 124.16(11) . . ?
C60 Fe2 C61 40.79(11) . . ?
C64 Fe2 C61 68.46(11) . . ?
C36 Fe2 C61 160.81(11) . . ?
C63 Fe2 C61 68.12(11) . . ?
C33 Fe2 C61 121.16(11) . . ?
C37 Fe2 C61 156.92(11) . . ?
C62 Fe2 C61 40.41(11) . . ?
C5 C1 C2 107.9(2) . . ?
C5 C1 Fe1 69.74(15) . . ?
C2 C1 Fe1 69.89(15) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Fe1 C1 H1 125.9 . . ?
C1 C2 C3 108.3(2) . . ?
C1 C2 Fe1 69.58(15) . . ?
C3 C2 Fe1 69.94(15) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Fe1 C2 H2 126.2 . . ?
C2 C3 C4 107.7(2) . . ?
C2 C3 Fe1 69.61(15) . . ?
C4 C3 Fe1 69.61(15) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe1 C3 H3 126.2 . . ?
C5 C4 C3 108.0(2) . . ?
C5 C4 Fe1 69.54(15) . . ?
C3 C4 Fe1 69.81(15) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.2 . . ?
C1 C5 C4 108.2(2) . . ?
C1 C5 Fe1 69.73(14) . . ?
C4 C5 Fe1 69.97(14) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe1 C5 H5 126.0 . . ?
C10 C6 C7 107.4(2) . . ?
C10 C6 C11 126.6(2) . . ?
C7 C6 C11 125.9(2) . . ?
C10 C6 Fe1 69.14(13) . . ?
C7 C6 Fe1 69.30(14) . . ?
C11 C6 Fe1 129.14(17) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 Fe1 69.46(15) . . ?
C6 C7 Fe1 69.83(14) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.7(2) . . ?
C9 C8 Fe1 69.79(15) . . ?
C7 C8 Fe1 69.87(15) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 107.8(2) . . ?
C8 C9 Fe1 69.64(14) . . ?
C10 C9 Fe1 69.56(14) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.3 . . ?
C9 C10 C6 108.2(2) . . ?
C9 C10 Fe1 69.64(14) . . ?
C6 C10 Fe1 70.01(13) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.0 . . ?
N1 C11 C32 108.5(2) . . ?
N1 C11 C6 121.8(2) . . ?
C32 C11 C6 129.7(2) . . ?
N3 C12 C13 113.4(2) . . ?
N3 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C17 118.5(2) . . ?
C14 C13 C12 118.9(2) . . ?
C17 C13 C12 122.5(2) . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N4 C15 C14 123.1(2) . . ?
N4 C15 C25 117.0(2) . . ?
C14 C15 C25 120.0(2) . . ?
N4 C16 C17 123.9(2) . . ?
N4 C16 C18 115.1(2) . . ?
C17 C16 C18 121.0(2) . . ?
C13 C17 C16 118.4(2) . . ?
C13 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C16 177.2(3) . . ?
C18 C19 C20 176.4(3) . . ?
C24 C20 C21 117.4(2) . . ?
C24 C20 C19 122.2(2) . . ?
C21 C20 C19 120.3(3) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N5 C23 C22 123.7(2) . . ?
N5 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N5 C24 C20 124.2(3) . . ?
N5 C24 H24 117.9 . . ?
C20 C24 H24 117.9 . . ?
C26 C25 C15 176.3(3) . . ?
C25 C26 C27 178.0(3) . . ?
C28 C27 C31 117.3(2) . . ?
C28 C27 C26 123.1(2) . . ?
C31 C27 C26 119.6(2) . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 118.8(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N6 C30 C29 123.6(2) . . ?
N6 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
N6 C31 C27 124.3(2) . . ?
N6 C31 H31 117.9 . . ?
C27 C31 H31 117.9 . . ?
N2 N1 C11 108.6(2) . . ?
N1 N2 N3 106.8(2) . . ?
N2 N3 C32 111.4(2) . . ?
N2 N3 C12 119.3(2) . . ?
C32 N3 C12 129.0(2) . . ?
C16 N4 C15 116.7(2) . . ?
C24 N5 C23 116.9(2) . . ?
C31 N6 C30 116.7(2) . . ?
N3 C32 C11 104.6(2) . . ?
N3 C32 H32 127.7 . . ?
C11 C32 H32 127.7 . . ?
C37 C33 C34 107.7(2) . . ?
C37 C33 C38 125.6(2) . . ?
C34 C33 C38 126.6(2) . . ?
C37 C33 Fe2 69.69(14) . . ?
C34 C33 Fe2 69.03(14) . . ?
C38 C33 Fe2 129.06(17) . . ?
C35 C34 C33 107.5(2) . . ?
C35 C34 Fe2 69.62(14) . . ?
C33 C34 Fe2 69.79(13) . . ?
C35 C34 H34 126.3 . . ?
C33 C34 H34 126.3 . . ?
Fe2 C34 H34 125.9 . . ?
C36 C35 C34 108.7(2) . . ?
C36 C35 Fe2 69.94(14) . . ?
C34 C35 Fe2 69.54(14) . . ?
C36 C35 H35 125.6 . . ?
C34 C35 H35 125.6 . . ?
Fe2 C35 H35 126.5 . . ?
C35 C36 C37 108.2(2) . . ?
C35 C36 Fe2 69.55(15) . . ?
C37 C36 Fe2 69.88(15) . . ?
C35 C36 H36 125.9 . . ?
C37 C36 H36 125.9 . . ?
Fe2 C36 H36 126.2 . . ?
C36 C37 C33 107.9(2) . . ?
C36 C37 Fe2 69.39(14) . . ?
C33 C37 Fe2 69.49(14) . . ?
C36 C37 H37 126.0 . . ?
C33 C37 H37 126.0 . . ?
Fe2 C37 H37 126.6 . . ?
C59 C38 N7 108.0(2) . . ?
C59 C38 C33 129.7(2) . . ?
N7 C38 C33 122.3(2) . . ?
N9 C39 C40 112.9(2) . . ?
N9 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
N9 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C51 C40 C41 119.1(2) . . ?
C51 C40 C39 118.9(2) . . ?
C41 C40 C39 122.0(2) . . ?
C40 C41 C42 118.4(2) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
N10 C42 C41 123.5(2) . . ?
N10 C42 C52 114.1(2) . . ?
C41 C42 C52 122.4(2) . . ?
N10 C43 C51 122.4(2) . . ?
N10 C43 C44 116.8(2) . . ?
C51 C43 C44 120.8(2) . . ?
C45 C44 C43 176.7(3) . . ?
C44 C45 C46 178.0(3) . . ?
C47 C46 C50 117.4(2) . . ?
C47 C46 C45 123.0(2) . . ?
C50 C46 C45 119.6(2) . . ?
C48 C47 C46 118.8(2) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C47 C48 C49 119.2(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
N11 C49 C48 123.2(3) . . ?
N11 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
N11 C50 C46 124.6(3) . . ?
N11 C50 H50 117.7 . . ?
C46 C50 H50 117.7 . . ?
C40 C51 C43 119.2(2) . . ?
C40 C51 H51 120.4 . . ?
C43 C51 H51 120.4 . . ?
C53 C52 C42 174.8(3) . . ?
C52 C53 C54 176.2(3) . . ?
C58 C54 C55 117.8(2) . . ?
C58 C54 C53 121.6(2) . . ?
C55 C54 C53 120.6(2) . . ?
C56 C55 C54 118.6(3) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
C57 C56 C55 119.1(3) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
N12 C57 C56 123.7(2) . . ?
N12 C57 H57 118.2 . . ?
C56 C57 H57 118.2 . . ?
N12 C58 C54 124.2(3) . . ?
N12 C58 H58 117.9 . . ?
C54 C58 H58 117.9 . . ?
N9 C59 C38 105.1(2) . . ?
N9 C59 H59 127.4 . . ?
C38 C59 H59 127.4 . . ?
C64 C60 C61 107.9(2) . . ?
C64 C60 Fe2 69.68(15) . . ?
C61 C60 Fe2 69.97(15) . . ?
C64 C60 H60 126.0 . . ?
C61 C60 H60 126.0 . . ?
Fe2 C60 H60 125.9 . . ?
C62 C61 C60 107.7(2) . . ?
C62 C61 Fe2 69.76(15) . . ?
C60 C61 Fe2 69.24(15) . . ?
C62 C61 H61 126.2 . . ?
C60 C61 H61 126.2 . . ?
Fe2 C61 H61 126.4 . . ?
C61 C62 C63 108.1(2) . . ?
C61 C62 Fe2 69.83(15) . . ?
C63 C62 Fe2 69.55(15) . . ?
C61 C62 H62 126.0 . . ?
C63 C62 H62 126.0 . . ?
Fe2 C62 H62 126.2 . . ?
C64 C63 C62 108.4(3) . . ?
C64 C63 Fe2 69.75(15) . . ?
C62 C63 Fe2 69.93(14) . . ?
C64 C63 H63 125.8 . . ?
C62 C63 H63 125.8 . . ?
Fe2 C63 H63 126.1 . . ?
C63 C64 C60 107.9(2) . . ?
C63 C64 Fe2 69.91(15) . . ?
C60 C64 Fe2 69.57(15) . . ?
C63 C64 H64 126.1 . . ?
C60 C64 H64 126.1 . . ?
Fe2 C64 H64 126.0 . . ?
N8 N7 C38 109.1(2) . . ?
N7 N8 N9 106.7(2) . . ?
N8 N9 C59 111.0(2) . . ?
N8 N9 C39 119.6(2) . . ?
C59 N9 C39 129.1(2) . . ?
C42 N10 C43 117.4(2) . . ?
C50 N11 C49 116.8(2) . . ?
C58 N12 C57 116.7(2) . . ?
Cl1 C65 Cl3 110.67(15) . . ?
Cl1 C65 Cl2 110.41(16) . . ?
Cl3 C65 Cl2 109.30(15) . . ?
Cl1 C65 H65 108.8 . . ?
Cl3 C65 H65 108.8 . . ?
Cl2 C65 H65 108.8 . . ?
Cl6 C66 Cl4 110.42(15) . . ?
Cl6 C66 Cl5 108.91(16) . . ?
Cl4 C66 Cl5 110.35(15) . . ?
Cl6 C66 H66 109.0 . . ?
Cl4 C66 H66 109.0 . . ?
Cl5 C66 H66 109.0 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.44
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 985679'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5kRe


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H37 Cl2 N15 O6 Re2'
_chemical_formula_weight         1531.37

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   40.00(2)
_cell_length_b                   7.730(3)
_cell_length_c                   19.823(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.713(14)
_cell_angle_gamma                90.00
_cell_volume                     6073(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    89(2)
_cell_measurement_reflns_used    3951
_cell_measurement_theta_min      2.453
_cell_measurement_theta_max      23.346

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.89
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2984
_exptl_absorpt_coefficient_mu    4.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1200
_exptl_absorpt_correction_T_max  0.7606
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      89(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23068
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         26.74
_reflns_number_total             6224
_reflns_number_gt                4166
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0853P)²+40.3492P] 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         6224
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1846
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.686579(10) 0.48617(5) 0.80588(2) 0.04156(17) Uani 1 1 d . . .
C1 C 0.6023(3) 0.7522(19) 1.1544(6) 0.070(4) Uani 1 1 d . . .
H1 H 0.5863 0.6924 1.1770 0.083 Uiso 1 1 calc R . .
C3 C 0.6350(5) 0.9894(19) 1.1408(8) 0.083(5) Uani 1 1 d . . .
H3 H 0.6417 1.1033 1.1547 0.099 Uiso 1 1 calc R . .
N1 N 0.6493(3) 0.9215(16) 1.0896(7) 0.080(3) Uani 1 1 d . . .
C4 C 0.6384(3) 0.7640(15) 1.0713(7) 0.061(3) Uani 1 1 d . . .
H4 H 0.6473 0.7097 1.0346 0.073 Uiso 1 1 calc R . .
C5 C 0.6157(3) 0.6776(17) 1.1015(6) 0.060(3) Uani 1 1 d . . .
C6 C 0.6051(3) 0.5108(17) 1.0750(7) 0.064(3) Uani 1 1 d . . .
C7 C 0.5962(3) 0.3715(19) 1.0496(6) 0.061(3) Uani 1 1 d . . .
C8 C 0.5876(3) 0.2111(16) 1.0174(6) 0.060(3) Uani 1 1 d . . .
C9 C 0.6036(3) 0.1592(14) 0.9632(6) 0.050(3) Uani 1 1 d . . .
H9 H 0.6198 0.2313 0.9463 0.061 Uiso 1 1 calc R . .
C10 C 0.5953(3) -0.0008(13) 0.9342(6) 0.051(3) Uani 1 1 d . . .
C11 C 0.5707(3) -0.0978(14) 0.9599(6) 0.053(3) Uani 1 1 d . . .
H11 H 0.5644 -0.2078 0.9410 0.064 Uiso 1 1 calc R . .
C12 C 0.5557(3) -0.0349(16) 1.0122(7) 0.057(3) Uani 1 1 d . . .
C13 C 0.5306(3) -0.1345(17) 1.0402(7) 0.068(4) Uani 1 1 d . . .
C14 C 0.5108(3) -0.2102(17) 1.0670(7) 0.068(4) Uani 1 1 d . . .
C15 C 0.4854(3) -0.2858(16) 1.1031(7) 0.062(3) Uani 1 1 d . . .
C16 C 0.4680(3) -0.438(2) 1.0745(9) 0.082(4) Uani 1 1 d . . .
H16 H 0.4733 -0.4829 1.0327 0.098 Uiso 1 1 calc R . .
N3 N 0.4448(3) -0.5156(14) 1.1050(9) 0.094(5) Uani 1 1 d . . .
C17 C 0.4380(4) -0.4526(18) 1.1641(9) 0.083(5) Uani 1 1 d . . .
H17 H 0.4225 -0.5126 1.1880 0.100 Uiso 1 1 calc R . .
C19 C 0.4756(3) -0.2203(17) 1.1590(8) 0.074(4) Uani 1 1 d . . .
H19 H 0.4849 -0.1133 1.1759 0.089 Uiso 1 1 calc R . .
C20 C 0.6107(3) -0.0673(15) 0.8757(6) 0.055(3) Uani 1 1 d . . .
H20A H 0.6169 -0.1902 0.8839 0.066 Uiso 1 1 calc R . .
H20B H 0.5939 -0.0618 0.8344 0.066 Uiso 1 1 calc R . .
C21 C 0.6724(3) 0.0020(12) 0.8936(6) 0.051(3) Uani 1 1 d . . .
H21 H 0.6805 -0.0925 0.9217 0.061 Uiso 1 1 calc R . .
C22 C 0.6905(3) 0.1400(13) 0.8748(5) 0.049(3) Uani 1 1 d . . .
C23 C 0.7244(3) 0.1962(14) 0.8885(6) 0.049(3) Uani 1 1 d . . .
C24 C 0.7493(3) 0.1011(17) 0.9250(6) 0.059(3) Uani 1 1 d . . .
H24 H 0.7448 -0.0110 0.9413 0.070 Uiso 1 1 calc R . .
C25 C 0.7807(3) 0.1709(19) 0.9376(7) 0.072(4) Uani 1 1 d . . .
H25 H 0.7986 0.1089 0.9633 0.086 Uiso 1 1 calc R . .
C26 C 0.7862(3) 0.3335(18) 0.9124(7) 0.070(4) Uani 1 1 d . . .
H26 H 0.8079 0.3852 0.9208 0.085 Uiso 1 1 calc R . .
C27 C 0.7611(3) 0.4159(16) 0.8766(6) 0.055(3) Uani 1 1 d . . .
H27 H 0.7653 0.5275 0.8596 0.066 Uiso 1 1 calc R . .
C2 C 0.6127(4) 0.914(2) 1.1736(7) 0.086(5) Uani 1 1 d . . .
H2 H 0.6040 0.9718 1.2099 0.104 Uiso 1 1 calc R . .
N2 N 0.5639(2) 0.1217(15) 1.0428(5) 0.063(3) Uani 1 1 d . . .
C18 C 0.4530(4) -0.2995(19) 1.1922(9) 0.089(5) Uani 1 1 d . . .
H18 H 0.4473 -0.2540 1.2337 0.107 Uiso 1 1 calc R . .
N4 N 0.6405(2) 0.0287(10) 0.8636(5) 0.050(2) Uani 1 1 d . . .
N5 N 0.6374(2) 0.1770(10) 0.8290(4) 0.046(2) Uani 1 1 d . . .
N6 N 0.6675(2) 0.2431(10) 0.8356(4) 0.044(2) Uani 1 1 d . . .
N7 N 0.7301(2) 0.3529(11) 0.8630(4) 0.048(2) Uani 1 1 d . . .
C80 C 0.6446(3) 0.5834(14) 0.7626(6) 0.050(3) Uani 1 1 d . . .
O80 O 0.6204(2) 0.6393(10) 0.7392(4) 0.062(2) Uani 1 1 d . . .
C81 C 0.6972(3) 0.4012(13) 0.7217(6) 0.050(3) Uani 1 1 d . . .
O81 O 0.70248(19) 0.3559(10) 0.6690(4) 0.061(2) Uani 1 1 d . . .
C82 C 0.7073(3) 0.7011(14) 0.7885(6) 0.053(3) Uani 1 1 d . . .
O82 O 0.7201(2) 0.8292(10) 0.7780(4) 0.068(2) Uani 1 1 d . . .
Cl1 Cl 0.67369(8) 0.5681(3) 0.92009(14) 0.0542(7) Uani 1 1 d . . .
N90 N 0.5465(4) 0.896(2) 0.7518(8) 0.040(4) Uiso 0.50 1 d P . .
C90 C 0.5378(4) 0.812(2) 0.7108(9) 0.029(4) Uiso 0.50 1 d P . .
C91 C 0.5245(5) 0.687(3) 0.6619(12) 0.056(6) Uiso 0.50 1 d P . .
H91A H 0.5415 0.5987 0.6575 0.085 Uiso 0.50 1 calc PR . .
H91B H 0.5182 0.7443 0.6178 0.085 Uiso 0.50 1 calc PR . .
H91C H 0.5045 0.6333 0.6765 0.085 Uiso 0.50 1 calc PR . .


_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
Re1 C81 1.894(12) . ?
Re1 C82 1.908(12) . ?
Re1 C80 1.931(12) . ?
Re1 N6 2.140(8) . ?
Re1 N7 2.201(9) . ?
Re1 Cl1 2.471(3) . ?
C1 C2 1.36(2) . ?
C1 C5 1.366(16) . ?
C3 C2 1.31(2) . ?
C3 N1 1.337(19) . ?
N1 C4 1.327(15) . ?
C4 C5 1.332(16) . ?
C5 C6 1.435(17) . ?
C6 C7 1.222(17) . ?
C7 C8 1.415(18) . ?
C8 N2 1.325(14) . ?
C8 C9 1.383(16) . ?
C9 C10 1.385(14) . ?
C10 C11 1.388(14) . ?
C10 C20 1.477(15) . ?
C11 C12 1.355(17) . ?
C12 N2 1.374(16) . ?
C12 C13 1.434(15) . ?
C13 C14 1.167(15) . ?
C14 C15 1.444(16) . ?
C15 C19 1.324(18) . ?
C15 C16 1.443(19) . ?
C16 N3 1.316(16) . ?
N3 C17 1.33(2) . ?
C17 C18 1.408(19) . ?
C19 C18 1.336(17) . ?
C20 N4 1.449(13) . ?
C21 N4 1.347(15) . ?
C21 C22 1.370(14) . ?
C22 N6 1.374(13) . ?
C22 C23 1.415(15) . ?
C23 N7 1.344(13) . ?
C23 C24 1.365(15) . ?
C24 C25 1.357(17) . ?
C25 C26 1.381(18) . ?
C26 C27 1.314(17) . ?
C27 N7 1.323(13) . ?
N4 N5 1.333(11) . ?
N5 N6 1.300(11) . ?
C80 O80 1.104(12) . ?
C81 O81 1.148(12) . ?
C82 O82 1.146(12) . ?
N90 C90 1.06(2) . ?
C90 C91 1.42(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C81 Re1 C82 89.4(4) . . ?
C81 Re1 C80 91.5(5) . . ?
C82 Re1 C80 87.3(5) . . ?
C81 Re1 N6 93.9(4) . . ?
C82 Re1 N6 173.4(4) . . ?
C80 Re1 N6 98.3(4) . . ?
C81 Re1 N7 92.1(4) . . ?
C82 Re1 N7 99.6(4) . . ?
C80 Re1 N7 172.2(4) . . ?
N6 Re1 N7 74.6(3) . . ?
C81 Re1 Cl1 174.4(3) . . ?
C82 Re1 Cl1 95.2(3) . . ?
C80 Re1 Cl1 91.8(3) . . ?
N6 Re1 Cl1 81.2(2) . . ?
N7 Re1 Cl1 84.1(2) . . ?
C2 C1 C5 117.9(14) . . ?
C2 C3 N1 126.4(16) . . ?
C4 N1 C3 114.2(14) . . ?
N1 C4 C5 123.7(13) . . ?
C4 C5 C1 119.6(13) . . ?
C4 C5 C6 118.1(12) . . ?
C1 C5 C6 122.2(13) . . ?
C7 C6 C5 177.2(14) . . ?
C6 C7 C8 176.1(14) . . ?
N2 C8 C9 124.9(12) . . ?
N2 C8 C7 115.4(12) . . ?
C9 C8 C7 119.6(10) . . ?
C8 C9 C10 118.2(10) . . ?
C9 C10 C11 118.1(11) . . ?
C9 C10 C20 122.4(9) . . ?
C11 C10 C20 119.4(11) . . ?
C12 C11 C10 119.7(11) . . ?
C11 C12 N2 123.3(10) . . ?
C11 C12 C13 120.5(12) . . ?
N2 C12 C13 116.1(12) . . ?
C14 C13 C12 175.6(17) . . ?
C13 C14 C15 173.7(16) . . ?
C19 C15 C16 117.3(12) . . ?
C19 C15 C14 124.6(13) . . ?
C16 C15 C14 118.1(13) . . ?
N3 C16 C15 121.6(16) . . ?
C16 N3 C17 118.5(14) . . ?
N3 C17 C18 121.9(13) . . ?
C15 C19 C18 122.2(15) . . ?
N4 C20 C10 112.9(9) . . ?
N4 C21 C22 105.4(9) . . ?
C21 C22 N6 105.5(10) . . ?
C21 C22 C23 135.7(11) . . ?
N6 C22 C23 118.8(9) . . ?
N7 C23 C24 122.4(11) . . ?
N7 C23 C22 114.3(10) . . ?
C24 C23 C22 123.3(11) . . ?
C25 C24 C23 118.3(13) . . ?
C24 C25 C26 118.9(13) . . ?
C27 C26 C25 119.2(13) . . ?
C26 C27 N7 123.9(13) . . ?
C3 C2 C1 118.1(14) . . ?
C8 N2 C12 115.6(11) . . ?
C19 C18 C17 118.1(15) . . ?
N5 N4 C21 112.1(8) . . ?
N5 N4 C20 120.2(10) . . ?
C21 N4 C20 126.8(9) . . ?
N6 N5 N4 105.4(8) . . ?
N5 N6 C22 111.7(9) . . ?
N5 N6 Re1 132.6(7) . . ?
C22 N6 Re1 115.4(7) . . ?
C27 N7 C23 117.1(10) . . ?
C27 N7 Re1 125.9(8) . . ?
C23 N7 Re1 116.9(7) . . ?
O80 C80 Re1 178.5(10) . . ?
O81 C81 Re1 176.5(10) . . ?
O82 C82 Re1 179.2(10) . . ?
N90 C90 C91 173(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H26 N1 0.95 2.30 3.204(19) 158.5 7_667
C11 H11 N3 0.95 2.33 3.280(17) 173.8 5_647

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        26.74
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         2.889
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.282
_database_code_depnum_ccdc_archive 'CCDC 985680'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5aAg

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 Ag F6 N6 Sb'
_chemical_formula_weight         782.10

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.1876(13)
_cell_length_b                   12.2069(18)
_cell_length_c                   12.521(2)
_cell_angle_alpha                112.398(3)
_cell_angle_beta                 100.820(5)
_cell_angle_gamma                90.607(7)
_cell_volume                     1546.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    89(2)
_cell_measurement_reflns_used    9619
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      26.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      89(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46689
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         26.45
_reflns_number_total             6310
_reflns_number_gt                5524
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0530P)²+1.0669P] 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         6310
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.693192(19) 0.792636(19) 0.54311(2) 0.02100(8) Uani 1 1 d . . .
C1 C -0.0927(3) 0.8043(3) -0.0375(3) 0.0282(7) Uani 1 1 d . . .
H1 H -0.0277 0.7737 -0.0763 0.034 Uiso 1 1 calc R . .
C2 C -0.2114(3) 0.7512(3) -0.0880(3) 0.0354(8) Uani 1 1 d . . .
H2 H -0.2271 0.6840 -0.1608 0.043 Uiso 1 1 calc R . .
C3 C -0.3064(3) 0.7954(3) -0.0330(3) 0.0328(8) Uani 1 1 d . . .
H3 H -0.3873 0.7589 -0.0675 0.039 Uiso 1 1 calc R . .
C4 C -0.2831(3) 0.8932(3) 0.0727(3) 0.0325(8) Uani 1 1 d . . .
H4 H -0.3486 0.9240 0.1105 0.039 Uiso 1 1 calc R . .
C5 C -0.1654(3) 0.9473(3) 0.1246(3) 0.0267(7) Uani 1 1 d . . .
H5 H -0.1506 1.0148 0.1972 0.032 Uiso 1 1 calc R . .
C6 C -0.0691(3) 0.9022(3) 0.0698(3) 0.0206(6) Uani 1 1 d . . .
C7 C 0.0566(3) 0.9559(3) 0.1256(3) 0.0191(6) Uani 1 1 d . . .
C8 C 0.1631(3) 0.9295(3) 0.0847(3) 0.0210(6) Uani 1 1 d . . .
H8 H 0.1720 0.8722 0.0106 0.025 Uiso 1 1 calc R . .
C9 C 0.3831(3) 1.0112(3) 0.1802(3) 0.0243(6) Uani 1 1 d . . .
H9A H 0.4130 1.0957 0.2053 0.029 Uiso 1 1 calc R . .
H9B H 0.4010 0.9666 0.1012 0.029 Uiso 1 1 calc R . .
C10 C 0.4504(3) 0.9623(3) 0.2673(3) 0.0203(6) Uani 1 1 d . . .
C11 C 0.5638(3) 1.0146(3) 0.3348(3) 0.0210(6) Uani 1 1 d . . .
H11 H 0.5991 1.0823 0.3283 0.025 Uiso 1 1 calc R . .
C12 C 0.6262(3) 0.9681(3) 0.4122(3) 0.0202(6) Uani 1 1 d . . .
C13 C 0.4681(3) 0.8227(3) 0.3613(3) 0.0201(6) Uani 1 1 d . . .
C14 C 0.4017(3) 0.8646(3) 0.2812(3) 0.0217(6) Uani 1 1 d . . .
H14 H 0.3236 0.8267 0.2364 0.026 Uiso 1 1 calc R . .
C15 C 0.4168(3) 0.7232(3) 0.3774(3) 0.0214(6) Uani 1 1 d . . .
C16 C 0.3617(3) 0.6417(3) 0.3827(3) 0.0226(6) Uani 1 1 d . . .
C17 C 0.2837(3) 0.5479(3) 0.3839(3) 0.0231(6) Uani 1 1 d . . .
C18 C 0.1580(3) 0.5531(3) 0.3595(4) 0.0345(8) Uani 1 1 d . . .
H18 H 0.1245 0.6180 0.3441 0.041 Uiso 1 1 calc R . .
C19 C 0.0829(3) 0.4621(3) 0.3581(4) 0.0365(8) Uani 1 1 d . . .
H19 H -0.0034 0.4630 0.3407 0.044 Uiso 1 1 calc R . .
C20 C 0.1339(3) 0.3705(3) 0.3821(3) 0.0267(7) Uani 1 1 d . . .
H20 H 0.0812 0.3084 0.3810 0.032 Uiso 1 1 calc R . .
C21 C 0.3285(3) 0.4523(3) 0.4072(3) 0.0192(6) Uani 1 1 d . . .
H21 H 0.4144 0.4487 0.4239 0.023 Uiso 1 1 calc R . .
C22 C 0.7446(3) 1.0247(3) 0.4819(3) 0.0213(6) Uani 1 1 d . . .
C23 C 0.8395(3) 1.0825(3) 0.5324(3) 0.0201(6) Uani 1 1 d . . .
C24 C 1.1048(3) 1.2691(3) 0.7584(3) 0.0300(7) Uani 1 1 d . . .
H24 H 1.1337 1.3046 0.8415 0.036 Uiso 1 1 calc R . .
C25 C 0.9932(3) 1.2029(3) 0.7109(3) 0.0260(7) Uani 1 1 d . . .
H25 H 0.9434 1.1929 0.7609 0.031 Uiso 1 1 calc R . .
C26 C 0.9547(3) 1.1513(2) 0.5897(3) 0.0190(6) Uani 1 1 d . . .
C27 C 1.0321(3) 1.1682(3) 0.5201(3) 0.0216(6) Uani 1 1 d . . .
H27 H 1.0066 1.1319 0.4367 0.026 Uiso 1 1 calc R . .
C28 C 1.1739(3) 1.2830(3) 0.6833(3) 0.0277(7) Uani 1 1 d . . .
H28 H 1.2496 1.3307 0.7169 0.033 Uiso 1 1 calc R . .
N1 N 0.0863(2) 1.0432(2) 0.2366(2) 0.0224(5) Uani 1 1 d . . .
N2 N 0.2043(2) 1.0702(2) 0.2644(2) 0.0231(5) Uani 1 1 d . . .
N3 N 0.2515(2) 1.0021(2) 0.1721(2) 0.0202(5) Uani 1 1 d . . .
N4 N 0.2552(2) 0.3642(2) 0.4071(2) 0.0204(5) Uani 1 1 d . . .
N5 N 1.1398(2) 1.2329(2) 0.5657(2) 0.0259(6) Uani 1 1 d . . .
N6 N 0.5803(2) 0.8730(2) 0.4272(2) 0.0180(5) Uani 1 1 d . . .
Sb1 Sb 0.307134(18) 0.698221(18) 0.761178(18) 0.02552(8) Uani 1 1 d . . .
F1 F 0.2326(2) 0.55125(19) 0.6512(2) 0.0499(6) Uani 1 1 d . . .
F2 F 0.2227(3) 0.7757(3) 0.6708(3) 0.0669(8) Uani 1 1 d . . .
F3 F 0.1786(2) 0.7156(3) 0.8400(2) 0.0679(9) Uani 1 1 d . . .
F4 F 0.3813(2) 0.8464(2) 0.8731(2) 0.0567(7) Uani 1 1 d . . .
F5 F 0.3975(3) 0.6263(3) 0.8510(3) 0.0874(11) Uani 1 1 d . . .
F6 F 0.4352(2) 0.6898(2) 0.6814(2) 0.0623(7) 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
Ag1 N6 2.255(2) . ?
Ag1 N4 2.277(2) 2_666 ?
Ag1 N2 2.403(3) 2_676 ?
Ag1 N5 2.467(3) 2_776 ?
C1 C2 1.392(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.378(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.388(4) . ?
C5 C6 1.391(4) . ?
C6 C7 1.469(4) . ?
C7 N1 1.367(4) . ?
C7 C8 1.377(4) . ?
C8 N3 1.340(4) . ?
C9 N3 1.457(4) . ?
C9 C10 1.521(4) . ?
C10 C11 1.378(4) . ?
C10 C14 1.389(4) . ?
C11 C12 1.386(4) . ?
C12 N6 1.356(4) . ?
C12 C22 1.442(4) . ?
C13 N6 1.357(4) . ?
C13 C14 1.393(4) . ?
C13 C15 1.435(4) . ?
C15 C16 1.194(4) . ?
C16 C17 1.440(4) . ?
C17 C21 1.383(4) . ?
C17 C18 1.389(5) . ?
C18 C19 1.379(5) . ?
C19 C20 1.368(5) . ?
C20 N4 1.344(4) . ?
C21 N4 1.345(4) . ?
C22 C23 1.190(4) . ?
C23 C26 1.433(4) . ?
C24 C25 1.379(4) . ?
C24 C28 1.380(5) . ?
C25 C26 1.380(4) . ?
C26 C27 1.403(4) . ?
C27 N5 1.334(4) . ?
C28 N5 1.336(4) . ?
N1 N2 1.305(3) . ?
N2 N3 1.346(3) . ?
N2 Ag1 2.403(2) 2_676 ?
N4 Ag1 2.277(2) 2_666 ?
N5 Ag1 2.467(3) 2_776 ?
Sb1 F5 1.844(3) . ?
Sb1 F1 1.861(2) . ?
Sb1 F3 1.862(2) . ?
Sb1 F2 1.871(3) . ?
Sb1 F4 1.877(2) . ?
Sb1 F6 1.877(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ag1 N4 151.89(9) . 2_666 ?
N6 Ag1 N2 116.10(9) . 2_676 ?
N4 Ag1 N2 90.67(9) 2_666 2_676 ?
N6 Ag1 N5 91.95(9) . 2_776 ?
N4 Ag1 N5 91.27(9) 2_666 2_776 ?
N2 Ag1 N5 100.57(9) 2_676 2_776 ?
C2 C1 C6 120.0(3) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C3 C4 119.4(3) . . ?
C3 C4 C5 121.0(3) . . ?
C4 C5 C6 119.7(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 120.4(3) . . ?
C1 C6 C7 120.2(3) . . ?
N1 C7 C8 107.7(3) . . ?
N1 C7 C6 122.4(3) . . ?
C8 C7 C6 129.9(3) . . ?
N3 C8 C7 105.2(3) . . ?
N3 C9 C10 111.8(2) . . ?
C11 C10 C14 118.0(3) . . ?
C11 C10 C9 120.0(3) . . ?
C14 C10 C9 122.0(3) . . ?
C10 C11 C12 119.9(3) . . ?
N6 C12 C11 123.1(3) . . ?
N6 C12 C22 118.2(3) . . ?
C11 C12 C22 118.7(3) . . ?
N6 C13 C14 122.8(3) . . ?
N6 C13 C15 117.7(3) . . ?
C14 C13 C15 119.5(3) . . ?
C10 C14 C13 119.5(3) . . ?
C16 C15 C13 172.4(3) . . ?
C15 C16 C17 173.9(3) . . ?
C21 C17 C18 118.7(3) . . ?
C21 C17 C16 122.8(3) . . ?
C18 C17 C16 118.4(3) . . ?
C19 C18 C17 118.7(3) . . ?
C20 C19 C18 119.3(3) . . ?
N4 C20 C19 123.1(3) . . ?
N4 C21 C17 122.6(3) . . ?
C23 C22 C12 171.0(3) . . ?
C22 C23 C26 178.2(3) . . ?
C25 C24 C28 118.9(3) . . ?
C24 C25 C26 119.0(3) . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 C23 123.0(3) . . ?
C27 C26 C23 118.9(3) . . ?
N5 C27 C26 123.1(3) . . ?
N5 C28 C24 123.4(3) . . ?
N2 N1 C7 108.8(2) . . ?
N1 N2 N3 107.8(2) . . ?
N1 N2 Ag1 122.41(19) . 2_676 ?
N3 N2 Ag1 129.57(18) . 2_676 ?
C8 N3 N2 110.5(2) . . ?
C8 N3 C9 129.7(3) . . ?
N2 N3 C9 119.7(2) . . ?
C20 N4 C21 117.6(3) . . ?
C20 N4 Ag1 113.24(19) . 2_666 ?
C21 N4 Ag1 129.0(2) . 2_666 ?
C27 N5 C28 117.5(3) . . ?
C27 N5 Ag1 123.2(2) . 2_776 ?
C28 N5 Ag1 115.5(2) . 2_776 ?
C12 N6 C13 116.7(2) . . ?
C12 N6 Ag1 121.15(19) . . ?
C13 N6 Ag1 121.88(19) . . ?
F5 Sb1 F1 91.02(14) . . ?
F5 Sb1 F3 93.19(16) . . ?
F1 Sb1 F3 89.97(10) . . ?
F5 Sb1 F2 177.09(13) . . ?
F1 Sb1 F2 90.97(12) . . ?
F3 Sb1 F2 88.93(14) . . ?
F5 Sb1 F4 88.86(14) . . ?
F1 Sb1 F4 179.44(11) . . ?
F3 Sb1 F4 89.49(11) . . ?
F2 Sb1 F4 89.17(13) . . ?
F5 Sb1 F6 89.54(16) . . ?
F1 Sb1 F6 92.15(11) . . ?
F3 Sb1 F6 176.51(13) . . ?
F2 Sb1 F6 88.27(14) . . ?
F4 Sb1 F6 88.39(11) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.114

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.041 0.500 1.000 240.8 31.2
_platon_squeeze_details          
;
Disordered molecule of acetone that could not be effectively modelled.
;
_database_code_depnum_ccdc_archive 'CCDC 985681'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jl241hg
#TrackingRef '18303_web_deposit_cif_file_0_JamesE.M.Lewis_1362538378.jl241hg.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H52.50 B0 Cl F0 Fe2 N13 O2.75 Pd Pt0.50'
_chemical_formula_weight         1398.79

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.809(3)
_cell_length_b                   21.668(4)
_cell_length_c                   24.158(5)
_cell_angle_alpha                105.56(3)
_cell_angle_beta                 94.22(3)
_cell_angle_gamma                90.62(3)
_cell_volume                     7444(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53466
_cell_measurement_theta_min      1.12
_cell_measurement_theta_max      31.08

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2814
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Low data completion ratio is due to the limitations of the instrument available
at the Australian Synchrotron operating under rotation data collection with a
fixed detector and affects some high angle data.
Due to the weak observed diffraction, on even the microcrystallography beamline,
crystals much bigger than the beam (~20 microns) were be selected to obtain
adequate diffraction.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71080
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Synchrotron ID'
_diffrn_radiation_monochromator  Si<111>
_diffrn_measurement_device_type  '3-ID1 Australian Synchrotron'
_diffrn_measurement_method       Rotation
_diffrn_detector_area_resol_mean 'ADSC Q315'
_diffrn_reflns_number            158104
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         31.08
_reflns_number_total             41676
_reflns_number_gt                22833
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       BLU-ICE
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 3.0'
_computing_publication_material  'enCIFer Version 1.3'

_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 > 2σ(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.

Carbon atoms C31 and C52 became non-positive definites (NPDs) when refined
anisotropically. Use of the ISOR restraint was employed to remedy this.

The bond distance between methylene carbon C20 and triazole nitrogen N4 was
found to be relatively short, comparable to that of a C=N double bond. DFIX
command was used to constrain the distance to be more similar to the other
methylene-triazole C-N single bonds in the structure.

Cyclopentadienyl carbon atom C23 was found to have an anisotropic displacement
parameter (ADP) significantly larger than the remaining four carbon atoms in
the Cp ring. DELU command was used to make the ADPs of the carbon atoms in the
Cp ring more similar to each other.

Cyclopentadienyl (Cp) rings C23 through C27; C28 through C32 and C87 through
C91 were found to be significantly distorted from ideal Cp rings. AFIX 59
command was used to restrain the rings to be closer to ideal.

Tetrafluoroborate counterions and solvent molecules were found to be too
disordered to model. The SQUEEZE routine in Platon was used to account
for the diffuse electron density (vide infra).

A cluster of water molecules has been modelled in the central cavity of the
non-cisplatin containing cage. Hydrogen atoms for these water molecules were
generally placed directed at hydrogen-bond accepting atoms within the structure.
As such several short inter D-H..H-D distances are observed.
;

_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)+(0.2000P)²+0.0000P] 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         41676
_refine_ls_number_parameters     1485
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.3050
_refine_ls_wR_factor_gt          0.2786
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
Pd1 Pd 1.10052(4) 0.24168(3) -0.00169(2) 0.06100(15) Uani 1 1 d . . .
C1 C 0.9149(5) 0.2916(4) 0.0223(3) 0.0650(17) Uani 1 1 d . . .
H1 H 0.9385 0.3301 0.0164 0.078 Uiso 1 1 calc R . .
N1 N 0.9703(5) 0.2414(3) 0.0185(3) 0.0631(14) Uani 1 1 d . . .
C2 C 0.9380(8) 0.1886(5) 0.0306(4) 0.087(3) Uani 1 1 d . . .
H2 H 0.9780 0.1548 0.0312 0.105 Uiso 1 1 calc R . .
C3 C 0.8513(8) 0.1816(6) 0.0420(6) 0.103(3) Uani 1 1 d . . .
H3 H 0.8304 0.1427 0.0484 0.123 Uiso 1 1 calc R . .
C4 C 0.7936(7) 0.2309(5) 0.0442(4) 0.087(3) Uani 1 1 d . . .
H4 H 0.7324 0.2261 0.0522 0.105 Uiso 1 1 calc R . .
C5 C 0.8239(6) 0.2886(5) 0.0346(4) 0.075(2) Uani 1 1 d . . .
C6 C 0.7656(6) 0.3404(4) 0.0406(3) 0.0698(19) Uani 1 1 d . . .
C7 C 0.7095(6) 0.3784(5) 0.0460(3) 0.074(2) Uani 1 1 d . . .
C8 C 0.6371(5) 0.4228(5) 0.0557(3) 0.074(2) Uani 1 1 d . . .
C9 C 0.5572(5) 0.4061(5) 0.0727(4) 0.071(2) Uani 1 1 d . . .
H9 H 0.5487 0.3639 0.0765 0.086 Uiso 1 1 calc R . .
C10 C 0.4880(5) 0.4486(5) 0.0845(4) 0.080(2) Uani 1 1 d . . .
C11 C 0.5009(5) 0.5101(5) 0.0758(3) 0.074(2) Uani 1 1 d . . .
H11 H 0.4540 0.5402 0.0810 0.088 Uiso 1 1 calc R . .
C12 C 0.5831(5) 0.5245(4) 0.0595(3) 0.0679(19) Uani 1 1 d . . .
N2 N 0.6521(4) 0.4835(4) 0.0477(3) 0.0708(17) Uani 1 1 d . . .
C13 C 0.6003(5) 0.5892(7) 0.0517(4) 0.086(3) Uani 1 1 d . . .
C14 C 0.6124(6) 0.6405(5) 0.0459(4) 0.072(2) Uani 1 1 d . . .
C15 C 0.6433(6) 0.6993(5) 0.0399(3) 0.078(2) Uani 1 1 d . . .
C16 C 0.5913(8) 0.7538(7) 0.0472(5) 0.102(4) Uani 1 1 d . . .
H16 H 0.5297 0.7523 0.0555 0.123 Uiso 1 1 calc R . .
C17 C 0.6304(9) 0.8095(6) 0.0423(5) 0.108(4) Uani 1 1 d . . .
H17 H 0.5954 0.8468 0.0472 0.129 Uiso 1 1 calc R . .
C18 C 0.7196(8) 0.8122(5) 0.0303(4) 0.090(3) Uani 1 1 d . . .
H18 H 0.7465 0.8517 0.0289 0.108 Uiso 1 1 calc R . .
C19 C 0.7311(5) 0.7042(4) 0.0254(3) 0.0643(17) Uani 1 1 d . . .
H19 H 0.7665 0.6670 0.0184 0.077 Uiso 1 1 calc R . .
N3 N 0.7687(5) 0.7590(4) 0.0208(3) 0.0718(17) Uani 1 1 d . . .
C20 C 0.3970(6) 0.4317(5) 0.1033(4) 0.093(3) Uani 1 1 d D . .
H20A H 0.3713 0.4706 0.1280 0.112 Uiso 1 1 calc R . .
H20B H 0.3540 0.4146 0.0690 0.112 Uiso 1 1 calc R . .
N4 N 0.4108(4) 0.3839(5) 0.1351(3) 0.085(2) Uani 1 1 d D . .
N5 N 0.3930(5) 0.3232(6) 0.1094(4) 0.098(3) Uani 1 1 d . . .
N6 N 0.4276(5) 0.2873(6) 0.1431(5) 0.110(3) Uani 1 1 d . . .
C21 C 0.4559(6) 0.3940(8) 0.1867(5) 0.103(4) Uani 1 1 d . . .
H21 H 0.4758 0.4341 0.2123 0.123 Uiso 1 1 calc R . .
C22 C 0.4668(6) 0.3380(6) 0.1948(4) 0.088(3) Uani 1 1 d . . .
C23 C 0.5131(5) 0.3194(5) 0.2429(4) 0.110(3) Uani 1 1 d GU . .
C24 C 0.5550(5) 0.3642(5) 0.2922(4) 0.112(3) Uani 1 1 d GU . .
H24 H 0.5558 0.4095 0.2992 0.135 Uiso 1 1 calc R . .
C25 C 0.5956(5) 0.3297(6) 0.3290(4) 0.141(5) Uani 1 1 d GU . .
H25 H 0.6283 0.3477 0.3652 0.169 Uiso 1 1 calc R . .
C26 C 0.5787(5) 0.2635(6) 0.3026(5) 0.140(5) Uani 1 1 d GU . .
H26 H 0.5982 0.2294 0.3178 0.168 Uiso 1 1 calc R . .
C27 C 0.5277(5) 0.2572(5) 0.2493(5) 0.136(4) Uani 1 1 d GU . .
H27 H 0.5070 0.2180 0.2226 0.163 Uiso 1 1 calc R . .
Fe1 Fe 0.64771(9) 0.30112(13) 0.25001(9) 0.1310(8) Uani 1 1 d . . .
C28 C 0.7188(6) 0.2501(6) 0.1851(5) 0.141(6) Uani 1 1 d G . .
H28 H 0.6993 0.2110 0.1579 0.169 Uiso 1 1 calc R . .
C29 C 0.7030(6) 0.3133(8) 0.1792(5) 0.149(7) Uani 1 1 d G . .
H29 H 0.6712 0.3234 0.1473 0.178 Uiso 1 1 calc R . .
C30 C 0.7437(6) 0.3585(6) 0.2299(6) 0.135(6) Uani 1 1 d G . .
H30 H 0.7436 0.4039 0.2375 0.162 Uiso 1 1 calc R . .
C31 C 0.7847(6) 0.3233(6) 0.2671(4) 0.115(4) Uani 1 1 d GU . .
H31 H 0.8164 0.3412 0.3037 0.138 Uiso 1 1 calc R . .
C32 C 0.7693(5) 0.2563(6) 0.2395(4) 0.141(7) Uani 1 1 d G . .
H32 H 0.7890 0.2220 0.2545 0.169 Uiso 1 1 calc R . .
C33 C 1.1416(5) 0.3359(4) 0.1121(3) 0.0563(15) Uani 1 1 d . . .
H33 H 1.1145 0.3649 0.0929 0.068 Uiso 1 1 calc R . .
N7 N 1.1446(4) 0.2742(3) 0.0833(2) 0.0597(13) Uani 1 1 d . . .
C34 C 1.1853(5) 0.2334(4) 0.1111(3) 0.0635(17) Uani 1 1 d . . .
H34 H 1.1896 0.1895 0.0909 0.076 Uiso 1 1 calc R . .
C35 C 1.2199(5) 0.2539(5) 0.1672(4) 0.071(2) Uani 1 1 d . . .
H35 H 1.2463 0.2240 0.1855 0.085 Uiso 1 1 calc R . .
C36 C 1.2170(4) 0.3168(4) 0.1973(3) 0.0608(16) Uani 1 1 d . . .
H36 H 1.2414 0.3315 0.2362 0.073 Uiso 1 1 calc R . .
C37 C 1.1761(5) 0.3591(4) 0.1682(3) 0.0609(16) Uani 1 1 d . . .
C38 C 1.1666(6) 0.4276(5) 0.1971(3) 0.072(2) Uani 1 1 d . . .
C39 C 1.1542(7) 0.4804(4) 0.2211(5) 0.080(2) Uani 1 1 d . . .
C40 C 1.1393(8) 0.5436(4) 0.2566(4) 0.091(3) Uani 1 1 d . . .
C41 C 1.1636(10) 0.5612(4) 0.3165(5) 0.115(5) Uani 1 1 d . . .
H41 H 1.1874 0.5310 0.3354 0.138 Uiso 1 1 calc R . .
C42 C 1.1517(12) 0.6235(5) 0.3463(5) 0.135(6) Uani 1 1 d . . .
C43 C 1.1129(10) 0.6649(4) 0.3195(4) 0.112(5) Uani 1 1 d . . .
H43 H 1.1015 0.7076 0.3402 0.135 Uiso 1 1 calc R . .
C44 C 1.0902(8) 0.6430(4) 0.2604(4) 0.093(3) Uani 1 1 d . . .
N8 N 1.1009(6) 0.5843(4) 0.2301(3) 0.0801(19) Uani 1 1 d . . .
C45 C 1.0499(8) 0.6893(4) 0.2316(4) 0.084(3) Uani 1 1 d . . .
C46 C 1.0242(7) 0.7290(4) 0.2083(4) 0.082(2) Uani 1 1 d . . .
C47 C 0.9941(7) 0.7737(4) 0.1760(3) 0.078(2) Uani 1 1 d . . .
C48 C 0.9903(8) 0.8379(4) 0.2033(4) 0.085(3) Uani 1 1 d . . .
H48 H 1.0083 0.8539 0.2432 0.102 Uiso 1 1 calc R . .
C49 C 0.9598(8) 0.8780(5) 0.1716(4) 0.088(3) Uani 1 1 d . . .
H49 H 0.9568 0.9226 0.1893 0.106 Uiso 1 1 calc R . .
C50 C 0.9325(7) 0.8532(4) 0.1121(4) 0.079(2) Uani 1 1 d . . .
H50 H 0.9089 0.8811 0.0906 0.095 Uiso 1 1 calc R . .
N9 N 0.9395(5) 0.7929(3) 0.0867(2) 0.0654(15) Uani 1 1 d . . .
C51 C 0.9725(6) 0.7515(4) 0.1171(3) 0.0676(18) Uani 1 1 d . . .
H51 H 0.9805 0.7077 0.0978 0.081 Uiso 1 1 calc R . .
C52 C 1.2045(11) 0.6431(6) 0.4080(6) 0.121(4) Uani 1 1 d U . .
H52A H 1.1941 0.6103 0.4288 0.145 Uiso 1 1 calc R . .
H52B H 1.2704 0.6473 0.4047 0.145 Uiso 1 1 calc R . .
N10 N 1.1682(10) 0.7065(4) 0.4397(4) 0.114(4) Uani 1 1 d . . .
N11 N 1.0912(10) 0.7139(6) 0.4659(5) 0.131(5) Uani 1 1 d . . .
N12 N 1.0809(6) 0.7769(4) 0.4874(3) 0.097(3) Uani 1 1 d . . .
C53 C 1.2082(8) 0.7604(4) 0.4414(4) 0.086(3) Uani 1 1 d . . .
H53 H 1.2630 0.7669 0.4254 0.104 Uiso 1 1 calc R . .
C54 C 1.1525(5) 0.8068(4) 0.4722(3) 0.0622(17) Uani 1 1 d . . .
C55 C 1.1614(4) 0.8761(3) 0.4860(3) 0.0515(13) Uani 1 1 d . . .
C56 C 1.0949(5) 0.9178(4) 0.5087(3) 0.0637(17) Uani 1 1 d . . .
H56 H 1.0376 0.9059 0.5186 0.076 Uiso 1 1 calc R . .
C57 C 1.1272(5) 0.9817(4) 0.5146(3) 0.0639(17) Uani 1 1 d . . .
H57 H 1.0960 1.0199 0.5296 0.077 Uiso 1 1 calc R . .
C58 C 1.2148(4) 0.9773(3) 0.4940(3) 0.0550(14) Uani 1 1 d . . .
H58 H 1.2527 1.0125 0.4929 0.066 Uiso 1 1 calc R . .
C59 C 1.2361(4) 0.9138(3) 0.4759(3) 0.0556(14) Uani 1 1 d . . .
H59 H 1.2904 0.8976 0.4596 0.067 Uiso 1 1 calc R . .
Fe2 Fe 1.12451(6) 0.92791(5) 0.42903(4) 0.0545(2) Uani 1 1 d . . .
C60 C 1.0886(9) 0.8621(4) 0.3531(4) 0.089(3) Uani 1 1 d . . .
H60 H 1.0896 0.8168 0.3458 0.107 Uiso 1 1 calc R . .
C61 C 1.0147(6) 0.9014(5) 0.3735(4) 0.080(3) Uani 1 1 d . . .
H61 H 0.9588 0.8881 0.3842 0.096 Uiso 1 1 calc R . .
C62 C 1.0425(5) 0.9654(4) 0.3744(4) 0.0678(19) Uani 1 1 d . . .
H62 H 1.0064 1.0020 0.3848 0.081 Uiso 1 1 calc R . .
C63 C 1.1286(6) 0.9655(4) 0.3581(3) 0.0681(19) Uani 1 1 d . . .
H63 H 1.1625 1.0019 0.3553 0.082 Uiso 1 1 calc R . .
C64 C 1.1585(7) 0.9015(5) 0.3459(3) 0.080(2) Uani 1 1 d . . .
H64 H 1.2169 0.8880 0.3347 0.096 Uiso 1 1 calc R . .
Pt2 Pt 0.92620(2) 0.510682(16) -0.051690(13) 0.06893(12) Uani 1 1 d . . .
N50 N 0.9428(5) 0.4251(3) -0.1099(3) 0.0715(16) Uani 1 1 d . . .
H50A H 0.9853 0.4299 -0.1339 0.086 Uiso 1 1 calc R . .
H50B H 0.8892 0.4114 -0.1309 0.086 Uiso 1 1 calc R . .
H50C H 0.9612 0.3958 -0.0910 0.086 Uiso 1 1 calc R . .
N51 N 0.8288(6) 0.4690(4) -0.0155(4) 0.093(2) Uani 1 1 d . . .
H51A H 0.8073 0.4990 0.0142 0.111 Uiso 1 1 calc R . .
H51B H 0.8535 0.4370 -0.0021 0.111 Uiso 1 1 calc R . .
H51C H 0.7826 0.4526 -0.0426 0.111 Uiso 1 1 calc R . .
Cl50 Cl 0.90740(15) 0.60745(10) 0.01473(9) 0.0743(5) Uani 1 1 d . . .
Cl51 Cl 1.03442(17) 0.55361(12) -0.09615(10) 0.0817(6) Uani 1 1 d . . .
Pd2 Pd 0.93500(3) 0.75532(2) -0.359539(18) 0.04166(11) Uani 1 1 d . . .
C65 C 0.7790(4) 0.6665(3) -0.3811(3) 0.0557(15) Uani 1 1 d . . .
H65 H 0.8201 0.6372 -0.4015 0.067 Uiso 1 1 calc R . .
N13 N 0.8068(3) 0.7265(2) -0.3559(2) 0.0483(11) Uani 1 1 d . . .
C66 C 0.7512(4) 0.7678(3) -0.3251(3) 0.0557(15) Uani 1 1 d . . .
H66 H 0.7732 0.8100 -0.3059 0.067 Uiso 1 1 calc R . .
C67 C 0.6629(5) 0.7505(4) -0.3206(4) 0.0651(18) Uani 1 1 d . . .
H67 H 0.6233 0.7811 -0.3002 0.078 Uiso 1 1 calc R . .
C68 C 0.6333(5) 0.6895(4) -0.3457(4) 0.0667(19) Uani 1 1 d . . .
H68 H 0.5734 0.6765 -0.3414 0.080 Uiso 1 1 calc R . .
C69 C 0.6906(4) 0.6454(4) -0.3781(3) 0.0625(17) Uani 1 1 d . . .
C70 C 0.6622(5) 0.5805(4) -0.4023(4) 0.073(2) Uani 1 1 d . . .
C71 C 0.6351(5) 0.5272(4) -0.4218(5) 0.082(2) Uani 1 1 d . . .
C72 C 0.6044(5) 0.4611(4) -0.4422(4) 0.070(2) Uani 1 1 d . . .
C73 C 0.5302(5) 0.4387(4) -0.4211(4) 0.082(3) Uani 1 1 d . . .
H73 H 0.4976 0.4673 -0.3931 0.099 Uiso 1 1 calc R . .
C74 C 0.5029(5) 0.3734(4) -0.4410(4) 0.074(2) Uani 1 1 d . . .
C75 C 0.5520(5) 0.3348(4) -0.4822(3) 0.0658(18) Uani 1 1 d . . .
H75 H 0.5346 0.2909 -0.4979 0.079 Uiso 1 1 calc R . .
C76 C 0.6273(4) 0.3604(4) -0.5008(3) 0.0624(17) Uani 1 1 d . . .
N14 N 0.6539(4) 0.4224(3) -0.4816(3) 0.0682(16) Uani 1 1 d . . .
C77 C 0.6847(4) 0.3195(4) -0.5396(3) 0.0600(16) Uani 1 1 d . . .
C78 C 0.7316(4) 0.2824(4) -0.5681(3) 0.0563(15) Uani 1 1 d . . .
C79 C 0.7905(4) 0.2376(3) -0.6028(3) 0.0548(14) Uani 1 1 d . . .
C80 C 0.7615(5) 0.1754(4) -0.6329(4) 0.075(2) Uani 1 1 d . . .
H80 H 0.7007 0.1615 -0.6322 0.090 Uiso 1 1 calc R . .
C81 C 0.8212(6) 0.1347(4) -0.6633(4) 0.078(2) Uani 1 1 d . . .
H81 H 0.8026 0.0918 -0.6828 0.094 Uiso 1 1 calc R . .
C82 C 0.9083(5) 0.1561(4) -0.6654(3) 0.0628(16) Uani 1 1 d . . .
H82 H 0.9492 0.1280 -0.6874 0.075 Uiso 1 1 calc R . .
N15 N 0.9366(3) 0.2158(3) -0.6370(2) 0.0493(11) Uani 1 1 d . . .
C83 C 0.8793(4) 0.2560(3) -0.6068(3) 0.0497(13) Uani 1 1 d . . .
H83 H 0.8998 0.2986 -0.5875 0.060 Uiso 1 1 calc R . .
C84 C 0.4231(6) 0.3505(4) -0.4158(4) 0.085(3) Uani 1 1 d . . .
H84A H 0.4429 0.3423 -0.3785 0.102 Uiso 1 1 calc R . .
H84B H 0.3770 0.3838 -0.4090 0.102 Uiso 1 1 calc R . .
N16 N 0.3839(4) 0.2914(3) -0.4559(3) 0.0718(18) Uani 1 1 d . . .
N17 N 0.3331(4) 0.2951(3) -0.5038(3) 0.0696(17) Uani 1 1 d . . .
N18 N 0.3189(4) 0.2359(3) -0.5353(3) 0.0679(16) Uani 1 1 d . . .
C85 C 0.4032(5) 0.2297(4) -0.4588(3) 0.0624(17) Uani 1 1 d . . .
H85 H 0.4385 0.2146 -0.4310 0.075 Uiso 1 1 calc R . .
C86 C 0.3626(4) 0.1945(4) -0.5087(4) 0.0635(17) Uani 1 1 d . . .
C87 C 0.3656(4) 0.1256(3) -0.5354(3) 0.0678(19) Uani 1 1 d G . .
C88 C 0.3322(4) 0.0926(3) -0.5921(3) 0.090(3) Uani 1 1 d G . .
H88 H 0.2970 0.1103 -0.6182 0.108 Uiso 1 1 calc R . .
C89 C 0.3604(5) 0.0286(3) -0.6030(4) 0.121(5) Uani 1 1 d G . .
H89 H 0.3474 -0.0043 -0.6378 0.146 Uiso 1 1 calc R . .
C90 C 0.4112(5) 0.0221(3) -0.5532(4) 0.110(5) Uani 1 1 d G . .
H90 H 0.4384 -0.0159 -0.5485 0.132 Uiso 1 1 calc R . .
C91 C 0.4144(4) 0.0821(3) -0.5114(3) 0.078(2) Uani 1 1 d G . .
H91 H 0.4442 0.0915 -0.4737 0.093 Uiso 1 1 calc R . .
Fe3 Fe 0.46870(6) 0.09130(5) -0.58394(5) 0.0606(2) Uani 1 1 d . . .
C92 C 0.5187(5) 0.1171(4) -0.6508(4) 0.0689(19) Uani 1 1 d . . .
H92 H 0.4851 0.1177 -0.6857 0.083 Uiso 1 1 calc R . .
C93 C 0.5657(5) 0.0656(4) -0.6415(3) 0.0659(18) Uani 1 1 d . . .
H93 H 0.5705 0.0255 -0.6691 0.079 Uiso 1 1 calc R . .
C94 C 0.6058(5) 0.0825(4) -0.5840(4) 0.0658(18) Uani 1 1 d . . .
H94 H 0.6415 0.0560 -0.5662 0.079 Uiso 1 1 calc R . .
C95 C 0.5819(4) 0.1471(4) -0.5580(3) 0.0613(17) Uani 1 1 d . . .
H95 H 0.5988 0.1710 -0.5195 0.074 Uiso 1 1 calc R . .
C96 C 0.5286(4) 0.1693(4) -0.5999(3) 0.0580(15) Uani 1 1 d . . .
H96 H 0.5044 0.2107 -0.5948 0.070 Uiso 1 1 calc R . .
C97 C 0.9875(5) 0.6647(4) -0.2929(3) 0.0592(15) Uani 1 1 d . . .
H97 H 0.9769 0.6342 -0.3293 0.071 Uiso 1 1 calc R . .
N19 N 0.9711(3) 0.7276(3) -0.2881(2) 0.0480(11) Uani 1 1 d . . .
C98 C 0.9844(4) 0.7705(3) -0.2367(3) 0.0549(14) Uani 1 1 d . . .
H98 H 0.9730 0.8142 -0.2338 0.066 Uiso 1 1 calc R . .
C99 C 1.0151(5) 0.7525(4) -0.1867(3) 0.0668(19) Uani 1 1 d . . .
H99 H 1.0235 0.7836 -0.1504 0.080 Uiso 1 1 calc R . .
C100 C 1.0326(5) 0.6890(4) -0.1916(3) 0.0628(17) Uani 1 1 d . . .
H100 H 1.0535 0.6757 -0.1586 0.075 Uiso 1 1 calc R . .
C101 C 1.0195(5) 0.6446(4) -0.2454(3) 0.0571(15) Uani 1 1 d . . .
C102 C 1.0426(6) 0.5797(4) -0.2524(3) 0.071(2) Uani 1 1 d . . .
C103 C 1.0684(7) 0.5259(4) -0.2603(4) 0.077(2) Uani 1 1 d . . .
C104 C 1.1065(7) 0.4653(4) -0.2616(4) 0.078(2) Uani 1 1 d . . .
C105 C 1.1510(7) 0.4569(4) -0.2131(4) 0.077(2) Uani 1 1 d . . .
H105 H 1.1531 0.4901 -0.1781 0.092 Uiso 1 1 calc R . .
C106 C 1.1927(7) 0.4005(4) -0.2147(4) 0.081(2) Uani 1 1 d . . .
C107 C 1.1836(7) 0.3523(4) -0.2664(4) 0.078(2) Uani 1 1 d . . .
H107 H 1.2097 0.3119 -0.2689 0.093 Uiso 1 1 calc R . .
C108 C 1.1368(8) 0.3635(4) -0.3142(4) 0.085(3) Uani 1 1 d . . .
N20 N 1.0995(5) 0.4208(4) -0.3130(3) 0.0779(18) Uani 1 1 d . . .
C109 C 1.1357(7) 0.3163(5) -0.3682(4) 0.083(2) Uani 1 1 d . . .
C110 C 1.1355(6) 0.2776(4) -0.4143(4) 0.075(2) Uani 1 1 d . . .
C111 C 1.1324(5) 0.2315(4) -0.4698(3) 0.0606(16) Uani 1 1 d . . .
C112 C 1.1487(4) 0.1675(3) -0.4763(3) 0.0573(15) Uani 1 1 d . . .
H112 H 1.1654 0.1518 -0.4439 0.069 Uiso 1 1 calc R . .
C113 C 1.1400(4) 0.1276(3) -0.5307(3) 0.0585(15) Uani 1 1 d . . .
H113 H 1.1496 0.0831 -0.5370 0.070 Uiso 1 1 calc R . .
C114 C 1.1169(4) 0.1525(3) -0.5769(3) 0.0500(13) Uani 1 1 d . . .
H114 H 1.1125 0.1243 -0.6147 0.060 Uiso 1 1 calc R . .
N21 N 1.1008(3) 0.2136(2) -0.5703(2) 0.0443(10) Uani 1 1 d . . .
C115 C 1.1065(4) 0.2534(3) -0.5183(3) 0.0546(14) Uani 1 1 d . . .
H115 H 1.0930 0.2972 -0.5134 0.065 Uiso 1 1 calc R . .
C116 C 1.2473(9) 0.3937(4) -0.1620(4) 0.097(3) Uani 1 1 d . . .
H11A H 1.3058 0.4178 -0.1579 0.116 Uiso 1 1 calc R . .
H11B H 1.2144 0.4128 -0.1276 0.116 Uiso 1 1 calc R . .
N22 N 1.2652(6) 0.3256(3) -0.1647(3) 0.0744(18) Uani 1 1 d . . .
N23 N 1.2028(5) 0.2911(4) -0.1478(3) 0.0741(18) Uani 1 1 d . . .
N24 N 1.2318(5) 0.2342(3) -0.1600(3) 0.0671(15) Uani 1 1 d . . .
C117 C 1.3338(6) 0.2909(4) -0.1896(4) 0.072(2) Uani 1 1 d . . .
H117 H 1.3840 0.3041 -0.2065 0.086 Uiso 1 1 calc R . .
C118 C 1.3112(6) 0.2313(3) -0.1840(3) 0.0642(18) Uani 1 1 d . . .
C119 C 1.3566(6) 0.1710(4) -0.2056(4) 0.073(2) Uani 1 1 d . . .
C120 C 1.4317(6) 0.1617(5) -0.2408(4) 0.086(3) Uani 1 1 d . . .
H120 H 1.4626 0.1939 -0.2529 0.103 Uiso 1 1 calc R . .
C121 C 1.4517(7) 0.0947(5) -0.2546(5) 0.090(3) Uani 1 1 d . . .
H121 H 1.4997 0.0749 -0.2762 0.107 Uiso 1 1 calc R . .
C122 C 1.3883(9) 0.0639(5) -0.2305(4) 0.095(3) Uani 1 1 d . . .
H122 H 1.3823 0.0190 -0.2354 0.114 Uiso 1 1 calc R . .
C123 C 1.3352(8) 0.1108(5) -0.1980(4) 0.091(3) Uani 1 1 d . . .
H123 H 1.2907 0.1029 -0.1741 0.110 Uiso 1 1 calc R . .
Fe4 Fe 1.32250(7) 0.10899(5) -0.28301(4) 0.0585(2) Uani 1 1 d . . .
C124 C 1.1942(5) 0.0817(4) -0.3136(4) 0.072(2) Uani 1 1 d . . .
H124 H 1.1497 0.0672 -0.2932 0.087 Uiso 1 1 calc R . .
C125 C 1.2129(7) 0.1468(5) -0.3133(4) 0.084(3) Uani 1 1 d . . .
H125 H 1.1827 0.1836 -0.2932 0.101 Uiso 1 1 calc R . .
C126 C 1.2852(8) 0.1458(4) -0.3487(4) 0.085(3) Uani 1 1 d . . .
H126 H 1.3122 0.1822 -0.3566 0.102 Uiso 1 1 calc R . .
C127 C 1.3092(7) 0.0843(5) -0.3695(4) 0.080(2) Uani 1 1 d . . .
H127 H 1.3564 0.0702 -0.3940 0.095 Uiso 1 1 calc R . .
C128 C 1.25186(19) 0.04471(15) -0.34836(13) 0.0681(18) Uani 1 1 d . . .
H128 H 1.2535 -0.0007 -0.3572 0.082 Uiso 1 1 calc R . .
O1 O 0.90055(19) 0.53576(15) -0.49532(13) 0.0339(7) Uani 1 1 d R A 1
H202 H 0.9010 0.5430 -0.5277 0.050 Uiso 1 1 d . B 1
H203 H 0.8536 0.5139 -0.4924 0.050 Uiso 1 1 d . C 1
O3 O 0.9774(9) 0.6147(3) -0.4481(4) 0.076(4) Uani 0.50 1 d P D 2
H204 H 0.9448 0.5814 -0.4683 0.050 Uiso 0.50 1 d P E 2
H205 H 0.9876 0.6084 -0.4159 0.050 Uiso 0.50 1 d P F 2
O2 O 1.0316(3) 0.52116(18) -0.43142(15) 0.0419(8) Uani 1 1 d . . .
H200 H 1.0460 0.5009 -0.4068 0.050 Uiso 1 1 d . . .
H201 H 0.9870 0.5266 -0.4531 0.050 Uiso 1 1 d . . .
O4 O 0.8859(6) 0.5164(4) -0.4042(5) 0.128(3) Uani 1 1 d . . .
H206 H 0.8368 0.4954 -0.4200 0.050 Uiso 1 1 d . . .
H207 H 0.9259 0.4973 -0.3865 0.050 Uiso 1 1 d . . .
O5 O 1.1189(6) 0.1011(4) 0.0068(4) 0.118(3) Uiso 1 1 d . . .
H210 H 1.1162 0.1402 0.0051 0.050 Uiso 1 1 d . . .
H211 H 1.1285 0.1022 0.0430 0.050 Uiso 1 1 d . . .
O6 O 0.8356(8) 0.3184(6) -0.0948(6) 0.120(3) Uiso 0.75 1 d P . .
H208 H 0.8079 0.3297 -0.0653 0.050 Uiso 0.75 1 d P . .
H209 H 0.8054 0.3006 -0.1282 0.050 Uiso 0.75 1 d P . .


_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Pd1 N3 2.023(7) 2_765 ?
Pd1 N1 2.024(7) . ?
Pd1 N9 2.028(6) 2_765 ?
Pd1 N7 2.039(6) . ?
C1 N1 1.356(10) . ?
C1 C5 1.406(11) . ?
N1 C2 1.346(12) . ?
C2 C3 1.348(16) . ?
C3 C4 1.368(16) . ?
C4 C5 1.405(13) . ?
C5 C6 1.408(13) . ?
C6 C7 1.165(12) . ?
C7 C8 1.439(13) . ?
C8 C9 1.357(11) . ?
C8 N2 1.396(12) . ?
C9 C10 1.380(12) . ?
C10 C11 1.417(14) . ?
C10 C20 1.523(12) . ?
C11 C12 1.363(11) . ?
C12 N2 1.358(11) . ?
C12 C13 1.486(16) . ?
C13 C14 1.171(15) . ?
C14 C15 1.395(15) . ?
C15 C19 1.381(12) . ?
C15 C16 1.396(13) . ?
C16 C17 1.371(18) . ?
C17 C18 1.377(16) . ?
C18 N3 1.346(11) . ?
C19 N3 1.342(11) . ?
N3 Pd1 2.023(7) 2_765 ?
C20 N4 1.456(8) . ?
N4 N5 1.310(13) . ?
N4 C21 1.333(13) . ?
N5 N6 1.346(13) . ?
N6 C22 1.499(16) . ?
C21 C22 1.289(17) . ?
C22 C23 1.457(13) . ?
C23 C24 1.415(7) . ?
C23 C27 1.415(7) . ?
C23 Fe1 2.041(7) . ?
C24 C25 1.415(7) . ?
C24 Fe1 2.071(9) . ?
C25 C26 1.415(7) . ?
C25 Fe1 2.054(8) . ?
C26 C27 1.415(7) . ?
C26 Fe1 2.012(7) . ?
C27 Fe1 2.004(8) . ?
Fe1 C29 2.027(8) . ?
Fe1 C28 2.032(10) . ?
Fe1 C30 2.047(9) . ?
Fe1 C32 2.055(8) . ?
Fe1 C31 2.065(9) . ?
C28 C29 1.434(7) . ?
C28 C32 1.434(7) . ?
C29 C30 1.434(7) . ?
C30 C31 1.434(7) . ?
C31 C32 1.434(7) . ?
C33 N7 1.334(9) . ?
C33 C37 1.371(10) . ?
N7 C34 1.366(9) . ?
C34 C35 1.366(11) . ?
C35 C36 1.364(12) . ?
C36 C37 1.412(11) . ?
C37 C38 1.475(12) . ?
C38 C39 1.161(13) . ?
C39 C40 1.435(14) . ?
C40 N8 1.331(13) . ?
C40 C41 1.411(15) . ?
C41 C42 1.368(15) . ?
C42 C43 1.351(14) . ?
C42 C52 1.580(17) . ?
C43 C44 1.392(13) . ?
C44 N8 1.304(12) . ?
C44 C45 1.475(13) . ?
C45 C46 1.199(12) . ?
C46 C47 1.453(13) . ?
C47 C48 1.374(12) . ?
C47 C51 1.385(11) . ?
C48 C49 1.365(13) . ?
C49 C50 1.419(12) . ?
C50 N9 1.296(10) . ?
N9 C51 1.378(10) . ?
N9 Pd1 2.028(6) 2_765 ?
C52 N10 1.507(18) . ?
N10 C53 1.292(14) . ?
N10 N11 1.335(18) . ?
N11 N12 1.340(16) . ?
N12 C54 1.361(11) . ?
C53 C54 1.396(13) . ?
C54 C55 1.450(10) . ?
C55 C56 1.385(10) . ?
C55 C59 1.442(9) . ?
C55 Fe2 2.045(6) . ?
C56 C57 1.426(11) . ?
C56 Fe2 2.071(8) . ?
C57 C58 1.419(10) . ?
C57 Fe2 2.081(8) . ?
C58 C59 1.374(10) . ?
C58 Fe2 2.038(6) . ?
C59 Fe2 2.006(7) . ?
Fe2 C61 2.005(8) . ?
Fe2 C60 2.029(8) . ?
Fe2 C64 2.038(8) . ?
Fe2 C62 2.058(8) . ?
Fe2 C63 2.090(8) . ?
C60 C64 1.386(15) . ?
C60 C61 1.428(15) . ?
C61 C62 1.435(12) . ?
C62 C63 1.361(11) . ?
C63 C64 1.421(13) . ?
Pt2 N50 2.034(6) . ?
Pt2 N51 2.059(8) . ?
Pt2 Cl50 2.307(2) . ?
Pt2 Cl51 2.312(2) . ?
Pd2 N13 2.008(5) . ?
Pd2 N15 2.010(5) 2_764 ?
Pd2 N19 2.013(5) . ?
Pd2 N21 2.022(5) 2_764 ?
C65 N13 1.326(9) . ?
C65 C69 1.394(9) . ?
N13 C66 1.333(8) . ?
C66 C67 1.376(9) . ?
C67 C68 1.351(11) . ?
C68 C69 1.400(10) . ?
C69 C70 1.418(11) . ?
C70 C71 1.177(12) . ?
C71 C72 1.442(12) . ?
C72 N14 1.354(10) . ?
C72 C73 1.381(11) . ?
C73 C74 1.411(11) . ?
C74 C75 1.375(11) . ?
C74 C84 1.506(10) . ?
C75 C76 1.395(10) . ?
C76 N14 1.343(10) . ?
C76 C77 1.441(10) . ?
C77 C78 1.178(10) . ?
C78 C79 1.447(10) . ?
C79 C83 1.387(8) . ?
C79 C80 1.394(12) . ?
C80 C81 1.365(12) . ?
C81 C82 1.376(10) . ?
C82 N15 1.338(9) . ?
N15 C83 1.332(8) . ?
N15 Pd2 2.010(5) 2_764 ?
C84 N16 1.467(10) . ?
N16 N17 1.353(11) . ?
N16 C85 1.353(10) . ?
N17 N18 1.310(10) . ?
N18 C86 1.378(10) . ?
C85 C86 1.336(11) . ?
C86 C87 1.462(9) . ?
C87 C91 1.413(5) . ?
C87 C88 1.413(5) . ?
C87 Fe3 2.019(6) . ?
C88 C89 1.414(5) . ?
C88 Fe3 2.018(6) . ?
C89 C90 1.413(5) . ?
C89 Fe3 2.035(6) . ?
C90 C91 1.413(5) . ?
C90 Fe3 2.047(6) . ?
C91 Fe3 2.037(6) . ?
Fe3 C95 2.015(7) . ?
Fe3 C92 2.031(8) . ?
Fe3 C96 2.040(7) . ?
Fe3 C94 2.041(7) . ?
Fe3 C93 2.051(7) . ?
C92 C93 1.382(12) . ?
C92 C96 1.429(11) . ?
C93 C94 1.421(11) . ?
C94 C95 1.432(10) . ?
C95 C96 1.425(11) . ?
C97 N19 1.362(9) . ?
C97 C101 1.388(10) . ?
N19 C98 1.335(8) . ?
C98 C99 1.411(10) . ?
C99 C100 1.378(12) . ?
C100 C101 1.392(11) . ?
C101 C102 1.420(11) . ?
C102 C103 1.200(12) . ?
C103 C104 1.428(12) . ?
C104 N20 1.349(11) . ?
C104 C105 1.358(12) . ?
C105 C106 1.369(12) . ?
C106 C107 1.394(12) . ?
C106 C116 1.498(12) . ?
C107 C108 1.381(12) . ?
C108 N20 1.359(11) . ?
C108 C109 1.425(13) . ?
C109 C110 1.200(12) . ?
C110 C111 1.438(11) . ?
C111 C112 1.379(10) . ?
C111 C115 1.408(10) . ?
C112 C113 1.363(10) . ?
C113 C114 1.385(10) . ?
C114 N21 1.318(8) . ?
N21 C115 1.316(8) . ?
N21 Pd2 2.022(5) 2_764 ?
C116 N22 1.488(11) . ?
N22 N23 1.336(11) . ?
N22 C117 1.349(11) . ?
N23 N24 1.274(9) . ?
N24 C118 1.343(11) . ?
C117 C118 1.374(11) . ?
C118 C119 1.461(11) . ?
C119 C123 1.403(14) . ?
C119 C120 1.432(13) . ?
C119 Fe4 2.015(8) . ?
C120 C121 1.440(14) . ?
C120 Fe4 2.013(9) . ?
C121 C122 1.391(16) . ?
C121 Fe4 2.040(9) . ?
C122 C123 1.396(13) . ?
C122 Fe4 2.004(9) . ?
C123 Fe4 2.038(9) . ?
Fe4 C125 2.004(8) . ?
Fe4 C126 2.006(8) . ?
Fe4 C127 2.007(9) . ?
Fe4 C124 2.010(8) . ?
Fe4 C128 2.018(4) . ?
C124 C128 1.356(9) . ?
C124 C125 1.433(13) . ?
C125 C126 1.416(15) . ?
C126 C127 1.353(14) . ?
C127 C128 1.415(10) . ?

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
N3 Pd1 N1 178.9(3) 2_765 . ?
N3 Pd1 N9 90.0(3) 2_765 2_765 ?
N1 Pd1 N9 90.7(3) . 2_765 ?
N3 Pd1 N7 88.4(3) 2_765 . ?
N1 Pd1 N7 90.9(2) . . ?
N9 Pd1 N7 177.9(3) 2_765 . ?
N1 C1 C5 122.3(8) . . ?
C2 N1 C1 118.3(8) . . ?
C2 N1 Pd1 117.5(6) . . ?
C1 N1 Pd1 124.2(5) . . ?
N1 C2 C3 122.9(10) . . ?
C2 C3 C4 119.6(10) . . ?
C3 C4 C5 120.5(9) . . ?
C1 C5 C4 116.3(9) . . ?
C1 C5 C6 123.6(8) . . ?
C4 C5 C6 120.0(8) . . ?
C7 C6 C5 172.2(9) . . ?
C6 C7 C8 175.3(9) . . ?
C9 C8 N2 121.5(8) . . ?
C9 C8 C7 120.6(9) . . ?
N2 C8 C7 117.9(7) . . ?
C8 C9 C10 121.7(9) . . ?
C9 C10 C11 117.9(8) . . ?
C9 C10 C20 123.5(9) . . ?
C11 C10 C20 118.5(8) . . ?
C12 C11 C10 117.6(8) . . ?
N2 C12 C11 125.4(8) . . ?
N2 C12 C13 115.3(7) . . ?
C11 C12 C13 119.3(8) . . ?
C12 N2 C8 115.7(7) . . ?
C14 C13 C12 178.8(10) . . ?
C13 C14 C15 169.6(9) . . ?
C19 C15 C14 118.3(8) . . ?
C19 C15 C16 117.3(10) . . ?
C14 C15 C16 124.4(9) . . ?
C17 C16 C15 119.0(10) . . ?
C16 C17 C18 121.0(9) . . ?
N3 C18 C17 120.1(10) . . ?
N3 C19 C15 123.1(8) . . ?
C19 N3 C18 119.4(8) . . ?
C19 N3 Pd1 117.8(5) . 2_765 ?
C18 N3 Pd1 122.8(7) . 2_765 ?
N4 C20 C10 108.6(7) . . ?
N5 N4 C21 113.6(10) . . ?
N5 N4 C20 120.1(8) . . ?
C21 N4 C20 125.3(10) . . ?
N4 N5 N6 109.3(9) . . ?
N5 N6 C22 101.4(10) . . ?
C22 C21 N4 105.6(12) . . ?
C21 C22 C23 130.1(11) . . ?
C21 C22 N6 110.1(10) . . ?
C23 C22 N6 119.7(11) . . ?
C24 C23 C27 108.0 . . ?
C24 C23 C22 123.1(8) . . ?
C27 C23 C22 128.9(8) . . ?
C24 C23 Fe1 71.0(4) . . ?
C27 C23 Fe1 68.1(3) . . ?
C22 C23 Fe1 124.9(6) . . ?
C23 C24 C25 108.0 . . ?
C23 C24 Fe1 68.7(3) . . ?
C25 C24 Fe1 69.3(3) . . ?
C26 C25 C24 108.0 . . ?
C26 C25 Fe1 68.0(3) . . ?
C24 C25 Fe1 70.6(3) . . ?
C27 C26 C25 108.0 . . ?
C27 C26 Fe1 69.1(3) . . ?
C25 C26 Fe1 71.2(4) . . ?
C26 C27 C23 108.0 . . ?
C26 C27 Fe1 69.7(3) . . ?
C23 C27 Fe1 70.9(3) . . ?
C27 Fe1 C26 41.3(2) . . ?
C27 Fe1 C29 124.9(5) . . ?
C26 Fe1 C29 162.1(6) . . ?
C27 Fe1 C28 110.3(5) . . ?
C26 Fe1 C28 125.1(5) . . ?
C29 Fe1 C28 41.4(2) . . ?
C27 Fe1 C23 40.95(19) . . ?
C26 Fe1 C23 68.8(3) . . ?
C29 Fe1 C23 108.0(4) . . ?
C28 Fe1 C23 125.3(4) . . ?
C27 Fe1 C30 159.6(4) . . ?
C26 Fe1 C30 155.8(6) . . ?
C29 Fe1 C30 41.2(2) . . ?
C28 Fe1 C30 69.4(3) . . ?
C23 Fe1 C30 121.5(4) . . ?
C27 Fe1 C25 68.7(3) . . ?
C26 Fe1 C25 40.73(19) . . ?
C29 Fe1 C25 156.0(6) . . ?
C28 Fe1 C25 159.8(5) . . ?
C23 Fe1 C25 68.0(3) . . ?
C30 Fe1 C25 119.0(5) . . ?
C27 Fe1 C32 125.1(4) . . ?
C26 Fe1 C32 108.0(3) . . ?
C29 Fe1 C32 69.3(3) . . ?
C28 Fe1 C32 41.1(2) . . ?
C23 Fe1 C32 162.1(5) . . ?
C30 Fe1 C32 68.9(3) . . ?
C25 Fe1 C32 121.8(4) . . ?
C27 Fe1 C31 159.4(4) . . ?
C26 Fe1 C31 121.1(4) . . ?
C29 Fe1 C31 69.1(3) . . ?
C28 Fe1 C31 69.0(3) . . ?
C23 Fe1 C31 156.3(5) . . ?
C30 Fe1 C31 40.8(2) . . ?
C25 Fe1 C31 104.6(4) . . ?
C32 Fe1 C31 40.75(19) . . ?
C27 Fe1 C24 68.4(3) . . ?
C26 Fe1 C24 68.2(3) . . ?
C29 Fe1 C24 121.5(5) . . ?
C28 Fe1 C24 159.7(4) . . ?
C23 Fe1 C24 40.25(18) . . ?
C30 Fe1 C24 104.6(4) . . ?
C25 Fe1 C24 40.1(2) . . ?
C32 Fe1 C24 156.5(4) . . ?
C31 Fe1 C24 119.8(4) . . ?
C29 C28 C32 108.0 . . ?
C29 C28 Fe1 69.1(3) . . ?
C32 C28 Fe1 70.3(3) . . ?
C28 C29 C30 108.0 . . ?
C28 C29 Fe1 69.5(4) . . ?
C30 C29 Fe1 70.2(4) . . ?
C29 C30 C31 108.0 . . ?
C29 C30 Fe1 68.6(4) . . ?
C31 C30 Fe1 70.2(3) . . ?
C32 C31 C30 108.0 . . ?
C32 C31 Fe1 69.3(4) . . ?
C30 C31 Fe1 68.9(3) . . ?
C31 C32 C28 108.0 . . ?
C31 C32 Fe1 70.0(4) . . ?
C28 C32 Fe1 68.6(3) . . ?
N7 C33 C37 122.4(7) . . ?
C33 N7 C34 118.1(6) . . ?
C33 N7 Pd1 121.8(5) . . ?
C34 N7 Pd1 119.9(5) . . ?
C35 C34 N7 121.8(7) . . ?
C36 C35 C34 120.9(8) . . ?
C35 C36 C37 117.2(7) . . ?
C33 C37 C36 119.6(7) . . ?
C33 C37 C38 118.5(7) . . ?
C36 C37 C38 121.8(7) . . ?
C39 C38 C37 175.7(10) . . ?
C38 C39 C40 173.7(11) . . ?
N8 C40 C41 122.0(9) . . ?
N8 C40 C39 116.4(9) . . ?
C41 C40 C39 121.6(9) . . ?
C42 C41 C40 117.5(9) . . ?
C43 C42 C41 120.5(10) . . ?
C43 C42 C52 125.0(9) . . ?
C41 C42 C52 113.3(10) . . ?
C42 C43 C44 117.8(9) . . ?
N8 C44 C43 123.8(8) . . ?
N8 C44 C45 119.1(8) . . ?
C43 C44 C45 117.0(8) . . ?
C44 N8 C40 118.2(8) . . ?
C46 C45 C44 174.6(12) . . ?
C45 C46 C47 175.8(10) . . ?
C48 C47 C51 120.4(8) . . ?
C48 C47 C46 120.2(8) . . ?
C51 C47 C46 119.4(8) . . ?
C49 C48 C47 118.2(9) . . ?
C48 C49 C50 120.2(9) . . ?
N9 C50 C49 120.7(8) . . ?
C50 N9 C51 120.5(7) . . ?
C50 N9 Pd1 120.1(6) . 2_765 ?
C51 N9 Pd1 119.4(5) . 2_765 ?
N9 C51 C47 119.9(7) . . ?
N10 C52 C42 106.4(11) . . ?
C53 N10 N11 112.9(11) . . ?
C53 N10 C52 121.9(14) . . ?
N11 N10 C52 125.1(12) . . ?
N10 N11 N12 107.5(8) . . ?
N11 N12 C54 106.4(11) . . ?
N10 C53 C54 104.4(11) . . ?
N12 C54 C53 108.8(8) . . ?
N12 C54 C55 121.8(8) . . ?
C53 C54 C55 129.4(8) . . ?
C56 C55 C59 107.8(6) . . ?
C56 C55 C54 124.7(6) . . ?
C59 C55 C54 127.5(6) . . ?
C56 C55 Fe2 71.3(4) . . ?
C59 C55 Fe2 67.7(4) . . ?
C54 C55 Fe2 123.6(5) . . ?
C55 C56 C57 108.4(6) . . ?
C55 C56 Fe2 69.3(4) . . ?
C57 C56 Fe2 70.3(4) . . ?
C58 C57 C56 106.9(7) . . ?
C58 C57 Fe2 68.2(4) . . ?
C56 C57 Fe2 69.5(4) . . ?
C59 C58 C57 109.1(6) . . ?
C59 C58 Fe2 68.9(4) . . ?
C57 C58 Fe2 71.5(4) . . ?
C58 C59 C55 107.8(6) . . ?
C58 C59 Fe2 71.4(4) . . ?
C55 C59 Fe2 70.6(4) . . ?
C61 Fe2 C59 155.6(4) . . ?
C61 Fe2 C60 41.5(4) . . ?
C59 Fe2 C60 118.5(4) . . ?
C61 Fe2 C58 163.6(4) . . ?
C59 Fe2 C58 39.7(3) . . ?
C60 Fe2 C58 154.1(4) . . ?
C61 Fe2 C64 68.6(4) . . ?
C59 Fe2 C64 104.8(3) . . ?
C60 Fe2 C64 39.8(4) . . ?
C58 Fe2 C64 120.9(4) . . ?
C61 Fe2 C55 120.5(3) . . ?
C59 Fe2 C55 41.7(3) . . ?
C60 Fe2 C55 105.5(3) . . ?
C58 Fe2 C55 67.8(3) . . ?
C64 Fe2 C55 121.9(3) . . ?
C61 Fe2 C62 41.3(3) . . ?
C59 Fe2 C62 159.2(3) . . ?
C60 Fe2 C62 67.9(4) . . ?
C58 Fe2 C62 126.9(3) . . ?
C64 Fe2 C62 66.6(4) . . ?
C55 Fe2 C62 159.1(3) . . ?
C61 Fe2 C56 108.9(3) . . ?
C59 Fe2 C56 68.1(3) . . ?
C60 Fe2 C56 123.9(4) . . ?
C58 Fe2 C56 67.6(3) . . ?
C64 Fe2 C56 158.2(4) . . ?
C55 Fe2 C56 39.3(3) . . ?
C62 Fe2 C56 126.8(3) . . ?
C61 Fe2 C57 126.8(4) . . ?
C59 Fe2 C57 67.6(3) . . ?
C60 Fe2 C57 162.1(4) . . ?
C58 Fe2 C57 40.3(3) . . ?
C64 Fe2 C57 158.0(4) . . ?
C55 Fe2 C57 67.1(3) . . ?
C62 Fe2 C57 112.9(3) . . ?
C56 Fe2 C57 40.2(3) . . ?
C61 Fe2 C63 67.8(3) . . ?
C59 Fe2 C63 123.1(3) . . ?
C60 Fe2 C63 67.2(4) . . ?
C58 Fe2 C63 109.8(3) . . ?
C64 Fe2 C63 40.2(4) . . ?
C55 Fe2 C63 159.3(3) . . ?
C62 Fe2 C63 38.3(3) . . ?
C56 Fe2 C63 160.6(3) . . ?
C57 Fe2 C63 125.3(3) . . ?
C64 C60 C61 108.1(8) . . ?
C64 C60 Fe2 70.4(5) . . ?
C61 C60 Fe2 68.3(5) . . ?
C60 C61 C62 105.6(8) . . ?
C60 C61 Fe2 70.2(5) . . ?
C62 C61 Fe2 71.3(4) . . ?
C63 C62 C61 109.7(8) . . ?
C63 C62 Fe2 72.1(4) . . ?
C61 C62 Fe2 67.3(4) . . ?
C62 C63 C64 107.8(8) . . ?
C62 C63 Fe2 69.5(4) . . ?
C64 C63 Fe2 67.9(4) . . ?
C60 C64 C63 108.7(9) . . ?
C60 C64 Fe2 69.7(5) . . ?
C63 C64 Fe2 71.9(5) . . ?
N50 Pt2 N51 90.1(3) . . ?
N50 Pt2 Cl50 179.7(2) . . ?
N51 Pt2 Cl50 89.7(3) . . ?
N50 Pt2 Cl51 87.4(2) . . ?
N51 Pt2 Cl51 177.3(3) . . ?
Cl50 Pt2 Cl51 92.79(8) . . ?
N13 Pd2 N15 179.9(2) . 2_764 ?
N13 Pd2 N19 89.4(2) . . ?
N15 Pd2 N19 90.5(2) 2_764 . ?
N13 Pd2 N21 91.2(2) . 2_764 ?
N15 Pd2 N21 88.9(2) 2_764 2_764 ?
N19 Pd2 N21 178.0(2) . 2_764 ?
N13 C65 C69 121.4(6) . . ?
C65 N13 C66 120.3(5) . . ?
C65 N13 Pd2 120.7(4) . . ?
C66 N13 Pd2 118.9(4) . . ?
N13 C66 C67 121.5(7) . . ?
C68 C67 C66 119.1(6) . . ?
C67 C68 C69 120.2(6) . . ?
C65 C69 C68 117.4(7) . . ?
C65 C69 C70 121.4(7) . . ?
C68 C69 C70 120.9(6) . . ?
C71 C70 C69 177.3(9) . . ?
C70 C71 C72 176.2(12) . . ?
N14 C72 C73 122.5(7) . . ?
N14 C72 C71 116.2(7) . . ?
C73 C72 C71 121.2(8) . . ?
C72 C73 C74 119.9(7) . . ?
C75 C74 C73 117.2(7) . . ?
C75 C74 C84 124.4(7) . . ?
C73 C74 C84 118.4(7) . . ?
C74 C75 C76 119.8(7) . . ?
N14 C76 C75 123.2(7) . . ?
N14 C76 C77 116.1(6) . . ?
C75 C76 C77 120.6(7) . . ?
C76 N14 C72 117.4(6) . . ?
C78 C77 C76 173.9(8) . . ?
C77 C78 C79 179.0(8) . . ?
C83 C79 C80 117.7(6) . . ?
C83 C79 C78 120.0(6) . . ?
C80 C79 C78 122.3(6) . . ?
C81 C80 C79 119.6(6) . . ?
C80 C81 C82 119.6(7) . . ?
N15 C82 C81 121.2(7) . . ?
C83 N15 C82 119.9(6) . . ?
C83 N15 Pd2 120.3(4) . 2_764 ?
C82 N15 Pd2 119.8(4) . 2_764 ?
N15 C83 C79 122.0(6) . . ?
N16 C84 C74 109.4(7) . . ?
N17 N16 C85 110.7(7) . . ?
N17 N16 C84 119.1(8) . . ?
C85 N16 C84 129.2(8) . . ?
N18 N17 N16 105.9(6) . . ?
N17 N18 C86 109.8(7) . . ?
C86 C85 N16 106.0(7) . . ?
C85 C86 N18 107.5(7) . . ?
C85 C86 C87 129.5(7) . . ?
N18 C86 C87 122.8(7) . . ?
C91 C87 C88 108.0 . . ?
C91 C87 C86 124.8(5) . . ?
C88 C87 C86 126.7(5) . . ?
C91 C87 Fe3 70.3(2) . . ?
C88 C87 Fe3 69.5(2) . . ?
C86 C87 Fe3 119.2(4) . . ?
C87 C88 C89 108.0 . . ?
C87 C88 Fe3 69.6(2) . . ?
C89 C88 Fe3 70.2(2) . . ?
C90 C89 C88 108.0 . . ?
C90 C89 Fe3 70.2(2) . . ?
C88 C89 Fe3 68.9(2) . . ?
C89 C90 C91 108.0 . . ?
C89 C90 Fe3 69.3(2) . . ?
C91 C90 Fe3 69.4(2) . . ?
C87 C91 C90 108.0 . . ?
C87 C91 Fe3 68.9(2) . . ?
C90 C91 Fe3 70.1(2) . . ?
C95 Fe3 C88 143.7(3) . . ?
C95 Fe3 C87 111.6(3) . . ?
C88 Fe3 C87 40.99(15) . . ?
C95 Fe3 C92 68.8(3) . . ?
C88 Fe3 C92 109.1(3) . . ?
C87 Fe3 C92 131.2(3) . . ?
C95 Fe3 C89 172.7(4) . . ?
C88 Fe3 C89 40.82(16) . . ?
C87 Fe3 C89 68.7(2) . . ?
C92 Fe3 C89 116.9(4) . . ?
C95 Fe3 C91 106.9(3) . . ?
C88 Fe3 C91 68.7(2) . . ?
C87 Fe3 C91 40.78(15) . . ?
C92 Fe3 C91 169.9(3) . . ?
C89 Fe3 C91 68.3(2) . . ?
C95 Fe3 C96 41.1(3) . . ?
C88 Fe3 C96 112.7(3) . . ?
C87 Fe3 C96 105.5(3) . . ?
C92 Fe3 C96 41.1(3) . . ?
C89 Fe3 C96 146.2(3) . . ?
C91 Fe3 C96 129.8(3) . . ?
C95 Fe3 C94 41.3(3) . . ?
C88 Fe3 C94 173.8(3) . . ?
C87 Fe3 C94 145.0(3) . . ?
C92 Fe3 C94 68.1(3) . . ?
C89 Fe3 C94 134.8(3) . . ?
C91 Fe3 C94 115.1(3) . . ?
C96 Fe3 C94 69.1(3) . . ?
C95 Fe3 C90 132.3(4) . . ?
C88 Fe3 C90 68.5(2) . . ?
C87 Fe3 C90 68.4(2) . . ?
C92 Fe3 C90 148.8(3) . . ?
C89 Fe3 C90 40.52(15) . . ?
C91 Fe3 C90 40.50(15) . . ?
C96 Fe3 C90 169.9(3) . . ?
C94 Fe3 C90 110.8(3) . . ?
C95 Fe3 C93 68.6(3) . . ?
C88 Fe3 C93 133.8(3) . . ?
C87 Fe3 C93 170.7(3) . . ?
C92 Fe3 C93 39.6(3) . . ?
C89 Fe3 C93 112.4(3) . . ?
C91 Fe3 C93 148.6(3) . . ?
C96 Fe3 C93 68.2(3) . . ?
C94 Fe3 C93 40.6(3) . . ?
C90 Fe3 C93 118.8(3) . . ?
C93 C92 C96 109.4(7) . . ?
C93 C92 Fe3 71.0(5) . . ?
C96 C92 Fe3 69.8(4) . . ?
C92 C93 C94 108.9(7) . . ?
C92 C93 Fe3 69.5(4) . . ?
C94 C93 Fe3 69.3(4) . . ?
C93 C94 C95 106.9(7) . . ?
C93 C94 Fe3 70.1(4) . . ?
C95 C94 Fe3 68.4(4) . . ?
C96 C95 C94 108.3(7) . . ?
C96 C95 Fe3 70.4(4) . . ?
C94 C95 Fe3 70.3(4) . . ?
C95 C96 C92 106.4(7) . . ?
C95 C96 Fe3 68.5(4) . . ?
C92 C96 Fe3 69.1(4) . . ?
N19 C97 C101 121.0(7) . . ?
C98 N19 C97 119.6(6) . . ?
C98 N19 Pd2 120.9(5) . . ?
C97 N19 Pd2 119.3(4) . . ?
N19 C98 C99 121.8(7) . . ?
C100 C99 C98 118.6(7) . . ?
C99 C100 C101 119.3(6) . . ?
C97 C101 C100 119.6(7) . . ?
C97 C101 C102 119.7(7) . . ?
C100 C101 C102 120.6(7) . . ?
C103 C102 C101 174.6(9) . . ?
C102 C103 C104 171.6(10) . . ?
N20 C104 C105 124.2(8) . . ?
N20 C104 C103 116.4(8) . . ?
C105 C104 C103 119.3(8) . . ?
C104 C105 C106 119.9(8) . . ?
C105 C106 C107 117.5(8) . . ?
C105 C106 C116 119.3(8) . . ?
C107 C106 C116 123.2(8) . . ?
C108 C107 C106 119.9(8) . . ?
N20 C108 C107 122.1(8) . . ?
N20 C108 C109 118.2(8) . . ?
C107 C108 C109 119.3(8) . . ?
C104 N20 C108 116.3(7) . . ?
C110 C109 C108 178.5(12) . . ?
C109 C110 C111 178.3(9) . . ?
C112 C111 C115 120.1(7) . . ?
C112 C111 C110 122.6(7) . . ?
C115 C111 C110 117.2(7) . . ?
C113 C112 C111 117.5(6) . . ?
C112 C113 C114 119.6(6) . . ?
N21 C114 C113 122.5(6) . . ?
C115 N21 C114 119.7(5) . . ?
C115 N21 Pd2 120.9(4) . 2_764 ?
C114 N21 Pd2 119.4(4) . 2_764 ?
N21 C115 C111 120.5(6) . . ?
N22 C116 C106 112.2(7) . . ?
N23 N22 C117 113.9(7) . . ?
N23 N22 C116 118.7(8) . . ?
C117 N22 C116 126.8(9) . . ?
N24 N23 N22 104.9(7) . . ?
N23 N24 C118 111.2(7) . . ?
N22 C117 C118 101.0(8) . . ?
N24 C118 C117 108.9(7) . . ?
N24 C118 C119 122.6(7) . . ?
C117 C118 C119 128.2(8) . . ?
C123 C119 C120 105.9(8) . . ?
C123 C119 C118 128.0(8) . . ?
C120 C119 C118 126.0(9) . . ?
C123 C119 Fe4 70.6(5) . . ?
C120 C119 Fe4 69.1(5) . . ?
C118 C119 Fe4 123.5(6) . . ?
C119 C120 C121 107.5(10) . . ?
C119 C120 Fe4 69.3(5) . . ?
C121 C120 Fe4 70.2(5) . . ?
C122 C121 C120 107.9(9) . . ?
C122 C121 Fe4 68.5(5) . . ?
C120 C121 Fe4 68.2(5) . . ?
C121 C122 C123 107.7(10) . . ?
C121 C122 Fe4 71.3(6) . . ?
C123 C122 Fe4 71.1(5) . . ?
C122 C123 C119 110.6(10) . . ?
C122 C123 Fe4 68.5(5) . . ?
C119 C123 Fe4 68.9(5) . . ?
C125 Fe4 C122 153.8(5) . . ?
C125 Fe4 C126 41.4(4) . . ?
C122 Fe4 C126 164.2(5) . . ?
C125 Fe4 C127 68.2(4) . . ?
C122 Fe4 C127 128.6(4) . . ?
C126 Fe4 C127 39.4(4) . . ?
C125 Fe4 C124 41.8(4) . . ?
C122 Fe4 C124 119.5(5) . . ?
C126 Fe4 C124 69.4(4) . . ?
C127 Fe4 C124 68.5(4) . . ?
C125 Fe4 C120 123.4(4) . . ?
C122 Fe4 C120 69.5(5) . . ?
C126 Fe4 C120 106.0(4) . . ?
C127 Fe4 C120 119.6(4) . . ?
C124 Fe4 C120 162.0(4) . . ?
C125 Fe4 C119 103.8(3) . . ?
C122 Fe4 C119 69.8(4) . . ?
C126 Fe4 C119 117.5(4) . . ?
C127 Fe4 C119 152.7(4) . . ?
C124 Fe4 C119 123.8(4) . . ?
C120 Fe4 C119 41.7(4) . . ?
C125 Fe4 C128 67.9(3) . . ?
C122 Fe4 C128 110.0(3) . . ?
C126 Fe4 C128 67.7(3) . . ?
C127 Fe4 C128 41.2(3) . . ?
C124 Fe4 C128 39.3(3) . . ?
C120 Fe4 C128 156.5(3) . . ?
C119 Fe4 C128 161.7(3) . . ?
C125 Fe4 C121 163.1(5) . . ?
C122 Fe4 C121 40.2(5) . . ?
C126 Fe4 C121 126.7(5) . . ?
C127 Fe4 C121 110.1(4) . . ?
C124 Fe4 C121 154.6(4) . . ?
C120 Fe4 C121 41.6(4) . . ?
C119 Fe4 C121 69.7(4) . . ?
C128 Fe4 C121 122.8(3) . . ?
C125 Fe4 C123 118.8(4) . . ?
C122 Fe4 C123 40.4(4) . . ?
C126 Fe4 C123 153.3(4) . . ?
C127 Fe4 C123 166.2(4) . . ?
C124 Fe4 C123 108.0(5) . . ?
C120 Fe4 C123 67.9(5) . . ?
C119 Fe4 C123 40.5(4) . . ?
C128 Fe4 C123 127.9(4) . . ?
C121 Fe4 C123 67.0(5) . . ?
C128 C124 C125 107.2(8) . . ?
C128 C124 Fe4 70.7(4) . . ?
C125 C124 Fe4 68.9(5) . . ?
C126 C125 C124 106.7(8) . . ?
C126 C125 Fe4 69.4(5) . . ?
C124 C125 Fe4 69.3(5) . . ?
C127 C126 C125 108.5(8) . . ?
C127 C126 Fe4 70.3(5) . . ?
C125 C126 Fe4 69.3(5) . . ?
C126 C127 C128 108.2(8) . . ?
C126 C127 Fe4 70.2(5) . . ?
C128 C127 Fe4 69.8(4) . . ?
C124 C128 C127 109.3(6) . . ?
C124 C128 Fe4 70.0(4) . . ?
C127 C128 Fe4 69.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.872
_diffrn_reflns_theta_full        31.08
_diffrn_measured_fraction_theta_full 0.872
_refine_diff_density_max         4.172
_refine_diff_density_min         -3.203
_refine_diff_density_rms         0.163

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.000 0.000 2150 519 ' '
_platon_squeeze_details          
;
Highly disordered tetrafluoroborate anions and solvent molecules. The number of
electrons is consistent with four tetrafluoroborate anions and three molecules
of DMF.
;



_database_code_depnum_ccdc_archive 'CCDC 924182'
