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

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#  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.
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#  fide research purposes only. It may contain copyright material
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data_FZ152

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        2c
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H74 Cl4 Fe N2 P2 Pt2'
_chemical_formula_weight         1629.11

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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.2184(18)
_cell_length_b                   37.581(3)
_cell_length_c                   17.8803(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14258(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    145930
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      29.68

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             6448
_exptl_transmission_factor_min   0.8203
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.351
_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8203
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '50kV, 30mA'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_detector_area_resol_mean 'Bruker KAPPA CCD area'
_diffrn_reflns_number            145985
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         29.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10075
_reflns_number_gt                7797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    PovRay
_computing_publication_material  'SHELXL-97 (Sheldrick, 2001)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+5.3643P] 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         10075
_refine_ls_number_parameters     384
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.32586(2) 0.12698(2) 0.62234(2) 0.01690(3) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.10837(2) 0.7500 0.01849(12) Uani 1 2 d S T P . .
Cl1 Cl 0.27582(3) 0.08716(2) 0.70568(4) 0.02403(15) Uani 1 1 d . . . . .
Cl2 Cl 0.30032(9) -0.02589(5) 0.39100(8) 0.1027(6) Uani 1 1 d . U . . .
P1 P 0.40220(3) 0.08787(2) 0.59779(4) 0.01967(15) Uani 1 1 d . . . . .
N1 N 0.25647(10) 0.16534(7) 0.64194(12) 0.0183(5) Uani 1 1 d . . . . .
C1 C 0.35852(13) 0.16679(8) 0.55775(16) 0.0198(6) Uani 1 1 d . . . . .
C2 C 0.41128(13) 0.16937(8) 0.51119(16) 0.0237(6) Uani 1 1 d . . . . .
H2 H 0.4384 0.1494 0.5062 0.028 Uiso 1 1 calc R U . . .
C3 C 0.42521(14) 0.20040(9) 0.47193(18) 0.0302(7) Uani 1 1 d . . . . .
H3 H 0.4615 0.2010 0.4408 0.036 Uiso 1 1 calc R U . . .
C4 C 0.38759(16) 0.23030(9) 0.4772(2) 0.0361(8) Uani 1 1 d . . . . .
H4 H 0.3976 0.2513 0.4500 0.043 Uiso 1 1 calc R U . . .
C5 C 0.33502(15) 0.22907(9) 0.52296(19) 0.0312(7) Uani 1 1 d . . . . .
H5 H 0.3085 0.2493 0.5278 0.037 Uiso 1 1 calc R U . . .
C6 C 0.32132(13) 0.19792(8) 0.56175(17) 0.0230(6) Uani 1 1 d . . . . .
C7 C 0.26612(14) 0.19512(8) 0.60866(16) 0.0236(6) Uani 1 1 d . . . . .
H7 H 0.2380 0.2146 0.6147 0.028 Uiso 1 1 calc R U . . .
C8 C 0.19867(14) 0.16065(8) 0.68309(16) 0.0211(6) Uani 1 1 d . . . . .
C9 C 0.20014(14) 0.16331(9) 0.76069(17) 0.0262(7) Uani 1 1 d . . . . .
C10 C 0.14308(16) 0.15969(11) 0.79886(19) 0.0396(9) Uani 1 1 d . . . . .
H10 H 0.1420 0.1624 0.8517 0.048 Uiso 1 1 calc R U . . .
C11 C 0.08836(16) 0.15226(12) 0.76051(19) 0.0460(10) Uani 1 1 d . . . . .
H11 H 0.0499 0.1500 0.7873 0.055 Uiso 1 1 calc R U . . .
C12 C 0.08852(15) 0.14810(11) 0.68362(19) 0.0383(9) Uani 1 1 d . . . . .
H12 H 0.0505 0.1420 0.6585 0.046 Uiso 1 1 calc R U . . .
C13 C 0.14367(13) 0.15270(9) 0.64262(17) 0.0250(7) Uani 1 1 d . . . . .
C14 C 0.26123(16) 0.17042(9) 0.80328(17) 0.0309(7) Uani 1 1 d . . . . .
H14 H 0.2972 0.1645 0.7694 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2666(2) 0.20975(11) 0.8238(3) 0.0618(13) Uani 1 1 d . . . . .
H15A H 0.2632 0.2242 0.7784 0.093 Uiso 1 1 calc R U . . .
H15B H 0.3073 0.2141 0.8478 0.093 Uiso 1 1 calc R U . . .
H15C H 0.2325 0.2161 0.8583 0.093 Uiso 1 1 calc R U . . .
C16 C 0.26729(16) 0.14745(11) 0.87302(17) 0.0384(9) Uani 1 1 d . . . . .
H16A H 0.2328 0.1530 0.9076 0.058 Uiso 1 1 calc R U . . .
H16B H 0.3078 0.1523 0.8974 0.058 Uiso 1 1 calc R U . . .
H16C H 0.2652 0.1223 0.8589 0.058 Uiso 1 1 calc R U . . .
C17 C 0.14468(14) 0.14648(8) 0.55859(17) 0.0239(7) Uani 1 1 d . . . . .
H17 H 0.1806 0.1605 0.5374 0.029 Uiso 1 1 calc R U . . .
C18 C 0.08470(15) 0.15899(10) 0.52037(19) 0.0355(8) Uani 1 1 d . . . . .
H18A H 0.0891 0.1563 0.4661 0.053 Uiso 1 1 calc R U . . .
H18B H 0.0772 0.1841 0.5325 0.053 Uiso 1 1 calc R U . . .
H18C H 0.0490 0.1447 0.5378 0.053 Uiso 1 1 calc R U . . .
C19 C 0.15690(16) 0.10745(9) 0.54190(19) 0.0330(8) Uani 1 1 d . . . . .
H19A H 0.1978 0.1005 0.5627 0.049 Uiso 1 1 calc R U . . .
H19B H 0.1571 0.1037 0.4877 0.049 Uiso 1 1 calc R U . . .
H19C H 0.1236 0.0929 0.5646 0.049 Uiso 1 1 calc R U . . .
C20 C 0.41950(15) 0.08203(8) 0.49875(17) 0.0267(7) Uani 1 1 d . . . . .
C21 C 0.37096(16) 0.08679(9) 0.44682(18) 0.0334(8) Uani 1 1 d . . . . .
H21 H 0.3305 0.0944 0.4631 0.040 Uiso 1 1 calc R U . . .
C22 C 0.38196(19) 0.08040(11) 0.3711(2) 0.0448(10) Uani 1 1 d . . . . .
H22 H 0.3486 0.0828 0.3360 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4407(2) 0.07077(12) 0.3476(2) 0.0518(11) Uani 1 1 d . . . . .
H23 H 0.4486 0.0678 0.2957 0.062 Uiso 1 1 calc R U . . .
C24 C 0.48867(18) 0.06523(11) 0.3981(2) 0.0503(11) Uani 1 1 d . . . . .
H24 H 0.5288 0.0575 0.3810 0.060 Uiso 1 1 calc R U . . .
C25 C 0.47860(16) 0.07090(10) 0.47438(19) 0.0368(8) Uani 1 1 d . . . . .
H25 H 0.5117 0.0672 0.5093 0.044 Uiso 1 1 calc R U . . .
C26 C 0.38599(13) 0.04201(8) 0.62544(18) 0.0240(6) Uani 1 1 d . . . . .
C27 C 0.35003(16) 0.02036(9) 0.5789(2) 0.0353(8) Uani 1 1 d . . . . .
H27 H 0.3372 0.0289 0.5312 0.042 Uiso 1 1 calc R U . . .
C28 C 0.33285(16) -0.01336(9) 0.6015(2) 0.0417(9) Uani 1 1 d . . . . .
H28 H 0.3079 -0.0278 0.5695 0.050 Uiso 1 1 calc R U . . .
C29 C 0.35150(16) -0.02634(9) 0.6703(2) 0.0382(9) Uani 1 1 d . . . . .
H29 H 0.3398 -0.0496 0.6856 0.046 Uiso 1 1 calc R U . . .
C30 C 0.38698(17) -0.00526(9) 0.7161(2) 0.0373(8) Uani 1 1 d . . . . .
H30 H 0.4001 -0.0140 0.7635 0.045 Uiso 1 1 calc R U . . .
C31 C 0.40418(17) 0.02892(9) 0.69414(19) 0.0343(8) Uani 1 1 d . . . . .
H31 H 0.4286 0.0433 0.7267 0.041 Uiso 1 1 calc R U . . .
C32 C 0.47599(13) 0.10055(8) 0.64008(15) 0.0205(6) Uani 1 1 d . . . . .
C33 C 0.52901(13) 0.07840(8) 0.65937(16) 0.0236(6) Uani 1 1 d . . . . .
H33 H 0.5305 0.0532 0.6564 0.028 Uiso 1 1 calc R U . . .
C34 C 0.57860(13) 0.10093(9) 0.68362(17) 0.0259(7) Uani 1 1 d . . . . .
H34 H 0.6192 0.0934 0.6996 0.031 Uiso 1 1 calc R U . . .
C35 C 0.55754(14) 0.13635(9) 0.67999(16) 0.0267(7) Uani 1 1 d . . . . .
H35 H 0.5815 0.1568 0.6931 0.032 Uiso 1 1 calc R U . . .
C36 C 0.49443(14) 0.13655(8) 0.65342(16) 0.0233(6) Uani 1 1 d . . . . .
H36 H 0.4690 0.1570 0.6459 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2500 0.0000 0.3386(3) 0.103(3) Uani 1 2 d S TU P . .
H37A H 0.2246 -0.0157 0.3059 0.124 Uiso 0.5 1 calc R U P . .
H37B H 0.2754 0.0157 0.3059 0.124 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.013(3) . ?
Pt1 N1 2.090(2) . ?
Pt1 P1 2.2310(8) . ?
Pt1 Cl1 2.3637(7) . ?
Fe1 C36 2.029(3) . ?
Fe1 C36 2.029(3) 4_656 ?
Fe1 C35 2.040(3) . ?
Fe1 C35 2.040(3) 4_656 ?
Fe1 C32 2.052(3) 4_656 ?
Fe1 C32 2.052(3) . ?
Fe1 C34 2.066(3) 4_656 ?
Fe1 C34 2.066(3) . ?
Fe1 C33 2.067(3) 4_656 ?
Fe1 C33 2.067(3) . ?
Cl2 C37 1.721(4) . ?
P1 C32 1.803(3) . ?
P1 C20 1.822(3) . ?
P1 C26 1.826(3) . ?
N1 C7 1.284(4) . ?
N1 C8 1.441(3) . ?
C1 C2 1.398(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.444(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(4) . ?
C8 C13 1.405(4) . ?
C9 C10 1.397(4) . ?
C9 C14 1.527(4) . ?
C10 C11 1.377(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C17 1.521(4) . ?
C14 C16 1.522(4) . ?
C14 C15 1.527(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.519(4) . ?
C17 C19 1.519(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.392(4) . ?
C20 C21 1.398(4) . ?
C21 C22 1.395(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.378(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.365(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C36 1.428(4) . ?
C32 C33 1.442(4) . ?
C33 C34 1.418(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.421(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 Cl2 1.721(4) 6_545 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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
C1 Pt1 N1 79.98(10) . . ?
C1 Pt1 P1 97.29(8) . . ?
N1 Pt1 P1 177.27(7) . . ?
C1 Pt1 Cl1 170.69(8) . . ?
N1 Pt1 Cl1 90.84(7) . . ?
P1 Pt1 Cl1 91.90(3) . . ?
C36 Fe1 C36 117.07(18) . 4_656 ?
C36 Fe1 C35 40.87(11) . . ?
C36 Fe1 C35 102.60(13) 4_656 . ?
C36 Fe1 C35 102.60(13) . 4_656 ?
C36 Fe1 C35 40.87(11) 4_656 4_656 ?
C35 Fe1 C35 117.95(19) . 4_656 ?
C36 Fe1 C32 154.75(12) . 4_656 ?
C36 Fe1 C32 40.98(12) 4_656 4_656 ?
C35 Fe1 C32 120.86(12) . 4_656 ?
C35 Fe1 C32 68.57(12) 4_656 4_656 ?
C36 Fe1 C32 40.97(12) . . ?
C36 Fe1 C32 154.75(12) 4_656 . ?
C35 Fe1 C32 68.57(12) . . ?
C35 Fe1 C32 120.86(12) 4_656 . ?
C32 Fe1 C32 163.54(17) 4_656 . ?
C36 Fe1 C34 120.83(12) . 4_656 ?
C36 Fe1 C34 68.21(12) 4_656 4_656 ?
C35 Fe1 C34 154.86(14) . 4_656 ?
C35 Fe1 C34 40.03(13) 4_656 4_656 ?
C32 Fe1 C34 68.33(11) 4_656 4_656 ?
C32 Fe1 C34 109.30(12) . 4_656 ?
C36 Fe1 C34 68.21(12) . . ?
C36 Fe1 C34 120.83(12) 4_656 . ?
C35 Fe1 C34 40.03(13) . . ?
C35 Fe1 C34 154.85(14) 4_656 . ?
C32 Fe1 C34 109.30(12) 4_656 . ?
C32 Fe1 C34 68.33(11) . . ?
C34 Fe1 C34 164.44(19) 4_656 . ?
C36 Fe1 C33 159.09(12) . 4_656 ?
C36 Fe1 C33 68.57(12) 4_656 4_656 ?
C35 Fe1 C33 160.03(12) . 4_656 ?
C35 Fe1 C33 67.77(13) 4_656 4_656 ?
C32 Fe1 C33 40.97(11) 4_656 4_656 ?
C32 Fe1 C33 126.80(12) . 4_656 ?
C34 Fe1 C33 40.14(12) 4_656 4_656 ?
C34 Fe1 C33 128.09(12) . 4_656 ?
C36 Fe1 C33 68.57(12) . . ?
C36 Fe1 C33 159.09(12) 4_656 . ?
C35 Fe1 C33 67.77(13) . . ?
C35 Fe1 C33 160.03(12) 4_656 . ?
C32 Fe1 C33 126.80(12) 4_656 . ?
C32 Fe1 C33 40.97(11) . . ?
C34 Fe1 C33 128.10(13) 4_656 . ?
C34 Fe1 C33 40.14(12) . . ?
C33 Fe1 C33 113.98(17) 4_656 . ?
C32 P1 C20 105.34(14) . . ?
C32 P1 C26 107.44(14) . . ?
C20 P1 C26 100.82(14) . . ?
C32 P1 Pt1 111.95(10) . . ?
C20 P1 Pt1 114.63(11) . . ?
C26 P1 Pt1 115.58(10) . . ?
C7 N1 C8 118.6(3) . . ?
C7 N1 Pt1 114.28(19) . . ?
C8 N1 Pt1 126.93(19) . . ?
C2 C1 C6 114.8(3) . . ?
C2 C1 Pt1 132.0(2) . . ?
C6 C1 Pt1 113.2(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 123.7(3) . . ?
C5 C6 C7 121.4(3) . . ?
C1 C6 C7 115.0(3) . . ?
N1 C7 C6 117.5(3) . . ?
N1 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C9 C8 C13 123.2(3) . . ?
C9 C8 N1 118.8(3) . . ?
C13 C8 N1 118.0(3) . . ?
C8 C9 C10 117.4(3) . . ?
C8 C9 C14 121.9(3) . . ?
C10 C9 C14 120.6(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 117.0(3) . . ?
C12 C13 C17 120.9(3) . . ?
C8 C13 C17 122.0(3) . . ?
C16 C14 C9 112.4(3) . . ?
C16 C14 C15 110.3(3) . . ?
C9 C14 C15 110.6(3) . . ?
C16 C14 H14 107.8 . . ?
C9 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 110.7(3) . . ?
C18 C17 C13 112.6(3) . . ?
C19 C17 C13 110.2(3) . . ?
C18 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
C13 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.6(3) . . ?
C25 C20 P1 121.5(3) . . ?
C21 C20 P1 118.8(2) . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 119.3(3) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C31 C26 C27 118.5(3) . . ?
C31 C26 P1 121.7(2) . . ?
C27 C26 P1 119.6(3) . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.7(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 120.5(3) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C36 C32 C33 107.0(2) . . ?
C36 C32 P1 124.0(2) . . ?
C33 C32 P1 128.7(2) . . ?
C36 C32 Fe1 68.68(16) . . ?
C33 C32 Fe1 70.10(16) . . ?
P1 C32 Fe1 130.95(15) . . ?
C34 C33 C32 107.9(3) . . ?
C34 C33 Fe1 69.89(17) . . ?
C32 C33 Fe1 68.93(16) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
Fe1 C33 H33 126.7 . . ?
C35 C34 C33 108.4(3) . . ?
C35 C34 Fe1 69.00(17) . . ?
C33 C34 Fe1 69.97(16) . . ?
C35 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
Fe1 C34 H34 126.8 . . ?
C34 C35 C36 108.7(3) . . ?
C34 C35 Fe1 70.97(18) . . ?
C36 C35 Fe1 69.15(17) . . ?
C34 C35 H35 125.7 . . ?
C36 C35 H35 125.7 . . ?
Fe1 C35 H35 125.8 . . ?
C35 C36 C32 108.0(3) . . ?
C35 C36 Fe1 69.98(17) . . ?
C32 C36 Fe1 70.35(17) . . ?
C35 C36 H36 126.0 . . ?
C32 C36 H36 126.0 . . ?
Fe1 C36 H36 125.3 . . ?
Cl2 C37 Cl2 114.1(4) . 6_545 ?
Cl2 C37 H37A 108.7 . . ?
Cl2 C37 H37A 108.7 6_545 . ?
Cl2 C37 H37B 108.7 . . ?
Cl2 C37 H37B 108.7 6_545 . ?
H37A C37 H37B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(4) . . . . ?
Pt1 C1 C2 C3 -179.0(2) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
Pt1 C1 C6 C5 179.0(2) . . . . ?
C2 C1 C6 C7 178.8(2) . . . . ?
Pt1 C1 C6 C7 -2.1(3) . . . . ?
C8 N1 C7 C6 -174.0(2) . . . . ?
Pt1 N1 C7 C6 1.5(3) . . . . ?
C5 C6 C7 N1 179.3(3) . . . . ?
C1 C6 C7 N1 0.4(4) . . . . ?
C7 N1 C8 C9 -102.4(3) . . . . ?
Pt1 N1 C8 C9 82.8(3) . . . . ?
C7 N1 C8 C13 79.1(4) . . . . ?
Pt1 N1 C8 C13 -95.7(3) . . . . ?
C13 C8 C9 C10 -3.5(5) . . . . ?
N1 C8 C9 C10 178.1(3) . . . . ?
C13 C8 C9 C14 177.3(3) . . . . ?
N1 C8 C9 C14 -1.0(5) . . . . ?
C8 C9 C10 C11 2.7(5) . . . . ?
C14 C9 C10 C11 -178.1(4) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 -2.5(6) . . . . ?
C11 C12 C13 C8 1.8(5) . . . . ?
C11 C12 C13 C17 177.1(3) . . . . ?
C9 C8 C13 C12 1.3(5) . . . . ?
N1 C8 C13 C12 179.7(3) . . . . ?
C9 C8 C13 C17 -174.0(3) . . . . ?
N1 C8 C13 C17 4.3(4) . . . . ?
C8 C9 C14 C16 -137.3(3) . . . . ?
C10 C9 C14 C16 43.6(4) . . . . ?
C8 C9 C14 C15 99.0(4) . . . . ?
C10 C9 C14 C15 -80.1(4) . . . . ?
C12 C13 C17 C18 37.7(4) . . . . ?
C8 C13 C17 C18 -147.1(3) . . . . ?
C12 C13 C17 C19 -86.4(4) . . . . ?
C8 C13 C17 C19 88.7(4) . . . . ?
C32 P1 C20 C25 30.4(3) . . . . ?
C26 P1 C20 C25 -81.3(3) . . . . ?
Pt1 P1 C20 C25 153.9(2) . . . . ?
C32 P1 C20 C21 -153.6(3) . . . . ?
C26 P1 C20 C21 94.7(3) . . . . ?
Pt1 P1 C20 C21 -30.1(3) . . . . ?
C25 C20 C21 C22 -0.1(5) . . . . ?
P1 C20 C21 C22 -176.1(3) . . . . ?
C20 C21 C22 C23 -2.4(6) . . . . ?
C21 C22 C23 C24 3.8(6) . . . . ?
C22 C23 C24 C25 -2.8(7) . . . . ?
C21 C20 C25 C24 1.1(5) . . . . ?
P1 C20 C25 C24 177.0(3) . . . . ?
C23 C24 C25 C20 0.3(6) . . . . ?
C32 P1 C26 C31 33.1(3) . . . . ?
C20 P1 C26 C31 143.1(3) . . . . ?
Pt1 P1 C26 C31 -92.7(3) . . . . ?
C32 P1 C26 C27 -152.1(3) . . . . ?
C20 P1 C26 C27 -42.1(3) . . . . ?
Pt1 P1 C26 C27 82.1(3) . . . . ?
C31 C26 C27 C28 0.3(5) . . . . ?
P1 C26 C27 C28 -174.6(3) . . . . ?
C26 C27 C28 C29 -0.6(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C27 C26 C31 C30 0.2(5) . . . . ?
P1 C26 C31 C30 175.0(3) . . . . ?
C29 C30 C31 C26 -0.4(5) . . . . ?
C20 P1 C32 C36 95.3(3) . . . . ?
C26 P1 C32 C36 -157.9(2) . . . . ?
Pt1 P1 C32 C36 -29.9(3) . . . . ?
C20 P1 C32 C33 -77.8(3) . . . . ?
C26 P1 C32 C33 29.1(3) . . . . ?
Pt1 P1 C32 C33 157.0(2) . . . . ?
C20 P1 C32 Fe1 -174.5(2) . . . . ?
C26 P1 C32 Fe1 -67.6(2) . . . . ?
Pt1 P1 C32 Fe1 60.3(2) . . . . ?
C36 C32 C33 C34 -0.3(3) . . . . ?
P1 C32 C33 C34 173.7(2) . . . . ?
Fe1 C32 C33 C34 -59.2(2) . . . . ?
C36 C32 C33 Fe1 58.97(19) . . . . ?
P1 C32 C33 Fe1 -127.1(2) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
Fe1 C33 C34 C35 -58.5(2) . . . . ?
C32 C33 C34 Fe1 58.6(2) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
Fe1 C34 C35 C36 -59.1(2) . . . . ?
C33 C34 C35 Fe1 59.1(2) . . . . ?
C34 C35 C36 C32 -0.2(3) . . . . ?
Fe1 C35 C36 C32 -60.4(2) . . . . ?
C34 C35 C36 Fe1 60.2(2) . . . . ?
C33 C32 C36 C35 0.3(3) . . . . ?
P1 C32 C36 C35 -174.1(2) . . . . ?
Fe1 C32 C36 C35 60.1(2) . . . . ?
C33 C32 C36 Fe1 -59.87(19) . . . . ?
P1 C32 C36 Fe1 125.8(2) . . . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.103


# 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 0.940 0.006 0.048 13.2 1.2
2 0.060 0.494 0.048 13.6 -0.1
3 0.440 0.506 0.048 13.2 1.2
4 0.560 0.994 0.048 13.6 -0.1
5 1.000 0.250 0.250 232.2 36.3
6 0.500 0.750 0.250 232.2 36.3
7 0.500 0.250 0.250 157.2 37.7
8 1.000 0.750 0.250 157.2 37.7
9 0.060 0.006 0.452 13.6 0.9
10 0.940 0.494 0.452 13.1 0.1
11 0.560 0.506 0.452 13.6 0.9
12 0.440 0.994 0.452 13.1 0.1
13 0.560 0.006 0.548 13.7 0.1
14 0.440 0.494 0.548 13.1 1.3
15 0.060 0.506 0.548 13.7 0.1
16 0.940 0.994 0.548 13.1 1.3
17 0.500 0.250 0.750 232.2 36.5
18 0.000 0.750 0.750 232.2 36.5
19 0.000 0.250 0.750 157.2 37.4
20 0.500 0.750 0.750 157.2 37.4
21 0.440 0.006 0.952 13.1 0.0
22 0.560 0.494 0.952 13.5 0.8
23 0.940 0.506 0.952 13.1 0.0
24 0.060 0.994 0.952 13.5 0.8
_platon_squeeze_details          
;
Total Potential Solvent Accessible Void Volume is 1801.9 Ang^3.
SQUEEZE estimated a total count of 305 electrons per unit cell contributed by 
the missing solvent molecules. There would be four solvent molecules at Wyckoff 
positions a and four at Wyckoff positions b. These eight solvent molecules in 
total were excluded in the formula and subsequent calculation of D(calc), 
F000 & Mol.Wght.
;



_database_code_depnum_ccdc_archive 'CCDC 928868'
#######################################################################
#
#                 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_2c:

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            2c
_chemical_formula_moiety         'C63 H66 Cl2 N2 P2 Pt2'
_chemical_formula_sum            'C63 H66 Cl2 N2 P2 Pt2'
_chemical_compound_source        Synthesis
_chemical_melting_point          287

_exptl_crystal_description       'rectangular plates'
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      105(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         1374.20

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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

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                   12.4432(5)
_cell_length_b                   17.0241(7)
_cell_length_c                   26.2651(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9040(10)
_cell_angle_gamma                90.00
_cell_volume                     5523.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    7633
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.33
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712
_exptl_absorpt_coefficient_mu    5.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3464
_exptl_absorpt_correction_T_max  0.5482
_exptl_absorpt_process_details   'symmetry-related measurements'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART Apex'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35293
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         28.37
_reflns_number_total             13187
_reflns_number_gt                10457
_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    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'

_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)+(0.0202P)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         13187
_refine_ls_number_parameters     648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4842(3) -0.0235(2) 0.27120(14) 0.0151(8) Uani 1 1 d . . .
H1A H 0.4049 -0.0272 0.2716 0.018 Uiso 1 1 calc R . .
H1B H 0.5139 -0.0769 0.2783 0.018 Uiso 1 1 calc R . .
Pt1A Pt 0.706467(12) 0.013404(9) 0.360326(6) 0.01328(4) Uani 1 1 d . . .
Cl1A Cl 0.71677(8) -0.10140(6) 0.31047(4) 0.0207(2) Uani 1 1 d . . .
P1A P 0.53741(8) 0.03914(6) 0.32522(4) 0.0141(2) Uani 1 1 d . . .
N1A N 0.8567(3) -0.01421(18) 0.40017(12) 0.0151(7) Uani 1 1 d . . .
C2A C 0.7182(3) 0.1006(2) 0.41260(14) 0.0134(8) Uani 1 1 d . . .
C3A C 0.6455(3) 0.1587(2) 0.42393(14) 0.0156(9) Uani 1 1 d . . .
H3A H 0.5770 0.1622 0.4038 0.019 Uiso 1 1 calc R . .
C4A C 0.6704(3) 0.2115(2) 0.46371(15) 0.0202(9) Uani 1 1 d . . .
H4A H 0.6197 0.2513 0.4693 0.024 Uiso 1 1 calc R . .
C5A C 0.7672(3) 0.2076(2) 0.49547(15) 0.0214(10) Uani 1 1 d . . .
H5A H 0.7824 0.2435 0.5231 0.026 Uiso 1 1 calc R . .
C6A C 0.8419(3) 0.1502(2) 0.48629(15) 0.0214(10) Uani 1 1 d . . .
H6A H 0.9093 0.1465 0.5074 0.026 Uiso 1 1 calc R . .
C7A C 0.8163(3) 0.0977(2) 0.44540(14) 0.0149(8) Uani 1 1 d . . .
C8A C 0.8877(3) 0.0338(2) 0.43661(15) 0.0171(9) Uani 1 1 d . . .
H8A H 0.9555 0.0275 0.4571 0.021 Uiso 1 1 calc R . .
C9A C 0.9261(3) -0.0804(2) 0.39244(15) 0.0159(9) Uani 1 1 d . . .
C10A C 0.9107(3) -0.1510(2) 0.41781(15) 0.0189(9) Uani 1 1 d . . .
C11A C 0.9833(3) -0.2117(2) 0.41138(15) 0.0174(9) Uani 1 1 d . . .
H11A H 0.9753 -0.2607 0.4278 0.021 Uiso 1 1 calc R . .
C12A C 1.0671(3) -0.2018(2) 0.38131(15) 0.0192(9) Uani 1 1 d . . .
H12A H 1.1175 -0.2431 0.3786 0.023 Uiso 1 1 calc R . .
C13A C 1.0769(3) -0.1325(2) 0.35554(15) 0.0208(9) Uani 1 1 d . . .
H13A H 1.1335 -0.1267 0.3345 0.025 Uiso 1 1 calc R . .
C14A C 1.0053(3) -0.0703(2) 0.35964(15) 0.0172(9) Uani 1 1 d . . .
C15A C 0.8183(3) -0.1635(2) 0.44986(16) 0.0235(10) Uani 1 1 d . . .
H15A H 0.7772 -0.1130 0.4502 0.028 Uiso 1 1 calc R . .
C16A C 0.7410(4) -0.2261(3) 0.42621(18) 0.0348(12) Uani 1 1 d . . .
H16A H 0.7177 -0.2130 0.3902 0.052 Uiso 1 1 calc R . .
H16B H 0.6776 -0.2287 0.4450 0.052 Uiso 1 1 calc R . .
H16C H 0.7776 -0.2772 0.4281 0.052 Uiso 1 1 calc R . .
C17A C 0.8601(4) -0.1845(3) 0.50539(16) 0.0308(11) Uani 1 1 d . . .
H17A H 0.9075 -0.2306 0.5058 0.046 Uiso 1 1 calc R . .
H17B H 0.7987 -0.1964 0.5242 0.046 Uiso 1 1 calc R . .
H17C H 0.9008 -0.1401 0.5217 0.046 Uiso 1 1 calc R . .
C18A C 1.0114(4) 0.0030(2) 0.32700(16) 0.0230(10) Uani 1 1 d . . .
H18A H 0.9503 0.0382 0.3338 0.028 Uiso 1 1 calc R . .
C19A C 0.9947(4) -0.0185(3) 0.27062(17) 0.0309(11) Uani 1 1 d . . .
H19A H 1.0548 -0.0517 0.2625 0.046 Uiso 1 1 calc R . .
H19B H 0.9922 0.0294 0.2499 0.046 Uiso 1 1 calc R . .
H19C H 0.9264 -0.0473 0.2630 0.046 Uiso 1 1 calc R . .
C20A C 1.1155(4) 0.0481(3) 0.34101(19) 0.0397(13) Uani 1 1 d . . .
H20A H 1.1228 0.0617 0.3775 0.060 Uiso 1 1 calc R . .
H20B H 1.1143 0.0962 0.3205 0.060 Uiso 1 1 calc R . .
H20C H 1.1770 0.0154 0.3341 0.060 Uiso 1 1 calc R . .
C21A C 0.4564(3) 0.0127(2) 0.37619(15) 0.0169(9) Uani 1 1 d . . .
C22A C 0.3932(3) 0.0662(3) 0.39930(16) 0.0248(10) Uani 1 1 d . . .
H22A H 0.3794 0.1167 0.3845 0.030 Uiso 1 1 calc R . .
C23A C 0.3502(4) 0.0461(3) 0.44374(18) 0.0333(12) Uani 1 1 d . . .
H23A H 0.3078 0.0832 0.4596 0.040 Uiso 1 1 calc R . .
C24A C 0.3684(4) -0.0267(3) 0.46485(17) 0.0320(12) Uani 1 1 d . . .
H24A H 0.3387 -0.0401 0.4953 0.038 Uiso 1 1 calc R . .
C25A C 0.4298(4) -0.0806(3) 0.44209(17) 0.0314(11) Uani 1 1 d . . .
H25A H 0.4420 -0.1312 0.4569 0.038 Uiso 1 1 calc R . .
C26A C 0.4734(4) -0.0617(2) 0.39827(16) 0.0256(10) Uani 1 1 d . . .
H26A H 0.5156 -0.0993 0.3828 0.031 Uiso 1 1 calc R . .
C27A C 0.4907(3) 0.1365(2) 0.30477(14) 0.0158(9) Uani 1 1 d . . .
C28A C 0.3825(3) 0.1458(2) 0.28488(15) 0.0214(10) Uani 1 1 d . . .
H28A H 0.3360 0.1014 0.2812 0.026 Uiso 1 1 calc R . .
C29A C 0.3422(4) 0.2195(3) 0.27050(16) 0.0277(11) Uani 1 1 d . . .
H29A H 0.2682 0.2256 0.2573 0.033 Uiso 1 1 calc R . .
C30A C 0.4090(4) 0.2834(3) 0.27529(16) 0.0304(11) Uani 1 1 d . . .
H30A H 0.3810 0.3341 0.2663 0.036 Uiso 1 1 calc R . .
C31A C 0.5187(4) 0.2743(2) 0.29347(16) 0.0252(10) Uani 1 1 d . . .
H31A H 0.5655 0.3186 0.2958 0.030 Uiso 1 1 calc R . .
C32A C 0.5588(4) 0.2013(2) 0.30789(14) 0.0194(9) Uani 1 1 d . . .
H32A H 0.6334 0.1952 0.3200 0.023 Uiso 1 1 calc R . .
Pt1B Pt 0.357540(12) 0.027783(9) 0.151553(6) 0.01324(4) Uani 1 1 d . . .
Cl1B Cl 0.23956(8) -0.01505(6) 0.21035(4) 0.0225(2) Uani 1 1 d . . .
P1B P 0.50767(8) 0.00194(6) 0.20486(4) 0.0137(2) Uani 1 1 d . . .
N1B N 0.2239(3) 0.04892(19) 0.09751(12) 0.0172(7) Uani 1 1 d . . .
C2B C 0.4348(3) 0.0600(2) 0.09135(14) 0.0150(8) Uani 1 1 d . . .
C3B C 0.5431(3) 0.0610(2) 0.08380(15) 0.0181(9) Uani 1 1 d . . .
H3B H 0.5958 0.0466 0.1114 0.022 Uiso 1 1 calc R . .
C4B C 0.5777(3) 0.0825(2) 0.03717(16) 0.0198(9) Uani 1 1 d . . .
H4B H 0.6528 0.0818 0.0338 0.024 Uiso 1 1 calc R . .
C5B C 0.5043(4) 0.1050(2) -0.00456(15) 0.0216(10) Uani 1 1 d . . .
H5B H 0.5285 0.1206 -0.0360 0.026 Uiso 1 1 calc R . .
C6B C 0.3951(4) 0.1039(2) 0.00113(15) 0.0215(10) Uani 1 1 d . . .
H6B H 0.3433 0.1189 -0.0267 0.026 Uiso 1 1 calc R . .
C7B C 0.3610(3) 0.0809(2) 0.04765(14) 0.0156(9) Uani 1 1 d . . .
C8B C 0.2492(3) 0.0725(2) 0.05374(15) 0.0182(9) Uani 1 1 d . . .
H8B H 0.1947 0.0839 0.0262 0.022 Uiso 1 1 calc R . .
C9B C 0.1118(3) 0.0334(2) 0.10325(15) 0.0186(9) Uani 1 1 d . . .
C10B C 0.0684(3) -0.0395(2) 0.08576(15) 0.0218(10) Uani 1 1 d . . .
C11B C -0.0410(4) -0.0520(3) 0.09096(16) 0.0261(10) Uani 1 1 d . . .
H11B H -0.0735 -0.1005 0.0798 0.031 Uiso 1 1 calc R . .
C12B C -0.1020(4) 0.0032(3) 0.11156(17) 0.0286(11) Uani 1 1 d . . .
H12B H -0.1767 -0.0062 0.1133 0.034 Uiso 1 1 calc R . .
C13B C -0.0554(3) 0.0736(3) 0.13012(15) 0.0244(10) Uani 1 1 d . . .
H13B H -0.0984 0.1110 0.1453 0.029 Uiso 1 1 calc R . .
C14B C 0.0529(3) 0.0900(2) 0.12674(15) 0.0184(9) Uani 1 1 d . . .
C15B C 0.1358(4) -0.1021(2) 0.06327(17) 0.0265(10) Uani 1 1 d . . .
H15B H 0.2108 -0.0813 0.0630 0.032 Uiso 1 1 calc R . .
C16B C 0.1421(5) -0.1773(3) 0.0963(2) 0.0531(16) Uani 1 1 d . . .
H16D H 0.1722 -0.1645 0.1315 0.080 Uiso 1 1 calc R . .
H16E H 0.1888 -0.2159 0.0820 0.080 Uiso 1 1 calc R . .
H16F H 0.0694 -0.1994 0.0963 0.080 Uiso 1 1 calc R . .
C17B C 0.0901(4) -0.1213(3) 0.00861(17) 0.0435(14) Uani 1 1 d . . .
H17D H 0.0169 -0.1426 0.0082 0.065 Uiso 1 1 calc R . .
H17E H 0.1364 -0.1603 -0.0055 0.065 Uiso 1 1 calc R . .
H17F H 0.0876 -0.0735 -0.0122 0.065 Uiso 1 1 calc R . .
C18B C 0.1057(3) 0.1658(2) 0.14651(16) 0.0208(9) Uani 1 1 d . . .
H18B H 0.1837 0.1541 0.1579 0.025 Uiso 1 1 calc R . .
C19B C 0.0570(4) 0.2003(3) 0.19274(17) 0.0325(12) Uani 1 1 d . . .
H19D H -0.0194 0.2132 0.1826 0.049 Uiso 1 1 calc R . .
H19E H 0.0966 0.2480 0.2045 0.049 Uiso 1 1 calc R . .
H19F H 0.0626 0.1616 0.2206 0.049 Uiso 1 1 calc R . .
C20B C 0.1017(4) 0.2271(3) 0.10364(17) 0.0304(11) Uani 1 1 d . . .
H20D H 0.1320 0.2047 0.0741 0.046 Uiso 1 1 calc R . .
H20E H 0.1440 0.2733 0.1160 0.046 Uiso 1 1 calc R . .
H20F H 0.0263 0.2427 0.0933 0.046 Uiso 1 1 calc R . .
C21B C 0.5625(3) -0.0893(2) 0.18215(14) 0.0162(9) Uani 1 1 d . . .
C22B C 0.6654(3) -0.0972(3) 0.16728(15) 0.0217(9) Uani 1 1 d . . .
H22B H 0.7149 -0.0545 0.1715 0.026 Uiso 1 1 calc R . .
C23B C 0.6961(4) -0.1674(3) 0.14622(16) 0.0273(11) Uani 1 1 d . . .
H23B H 0.7659 -0.1719 0.1353 0.033 Uiso 1 1 calc R . .
C24B C 0.6268(4) -0.2303(3) 0.14101(17) 0.0331(12) Uani 1 1 d . . .
H24B H 0.6484 -0.2782 0.1267 0.040 Uiso 1 1 calc R . .
C25B C 0.5255(4) -0.2233(3) 0.15672(19) 0.0377(13) Uani 1 1 d . . .
H25B H 0.4777 -0.2670 0.1538 0.045 Uiso 1 1 calc R . .
C26B C 0.4924(4) -0.1532(2) 0.17664(17) 0.0285(11) Uani 1 1 d . . .
H26B H 0.4217 -0.1487 0.1866 0.034 Uiso 1 1 calc R . .
C27B C 0.6111(3) 0.0782(2) 0.20988(14) 0.0142(8) Uani 1 1 d . . .
C28B C 0.7152(3) 0.0665(2) 0.23525(14) 0.0180(9) Uani 1 1 d . . .
H28B H 0.7368 0.0158 0.2477 0.022 Uiso 1 1 calc R . .
C29B C 0.7868(3) 0.1288(2) 0.24218(15) 0.0197(9) Uani 1 1 d . . .
H29B H 0.8570 0.1209 0.2599 0.024 Uiso 1 1 calc R . .
C30B C 0.7571(3) 0.2025(2) 0.22354(15) 0.0201(9) Uani 1 1 d . . .
H30B H 0.8067 0.2451 0.2285 0.024 Uiso 1 1 calc R . .
C31B C 0.6550(3) 0.2142(2) 0.19760(15) 0.0203(9) Uani 1 1 d . . .
H31B H 0.6349 0.2646 0.1841 0.024 Uiso 1 1 calc R . .
C32B C 0.5822(3) 0.1526(2) 0.19134(14) 0.0159(9) Uani 1 1 d . . .
H32B H 0.5116 0.1613 0.1741 0.019 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 P1A 1.834(4) . ?
C1 P1B 1.852(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Pt1A C2A 2.015(4) . ?
Pt1A N1A 2.084(3) . ?
Pt1A P1A 2.2363(10) . ?
Pt1A Cl1A 2.3646(10) . ?
P1A C27A 1.816(4) . ?
P1A C21A 1.826(4) . ?
N1A C8A 1.282(5) . ?
N1A C9A 1.448(5) . ?
C2A C3A 1.397(5) . ?
C2A C7A 1.408(5) . ?
C3A C4A 1.384(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.382(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.390(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.404(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.441(5) . ?
C8A H8A 0.9500 . ?
C9A C14A 1.395(5) . ?
C9A C10A 1.400(5) . ?
C10A C11A 1.396(5) . ?
C10A C15A 1.519(6) . ?
C11A C12A 1.392(6) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.374(6) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.396(5) . ?
C13A H13A 0.9500 . ?
C14A C18A 1.522(6) . ?
C15A C16A 1.519(6) . ?
C15A C17A 1.531(6) . ?
C15A H15A 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C20A 1.513(6) . ?
C18A C19A 1.515(6) . ?
C18A H18A 1.0000 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.390(6) . ?
C21A C26A 1.397(6) . ?
C22A C23A 1.384(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.366(6) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.376(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.368(6) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C32A 1.387(5) . ?
C27A C28A 1.394(5) . ?
C28A C29A 1.387(5) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.365(6) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.400(6) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.376(5) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
Pt1B C2B 2.022(4) . ?
Pt1B N1B 2.084(3) . ?
Pt1B P1B 2.2394(10) . ?
Pt1B Cl1B 2.3699(10) . ?
P1B C27B 1.822(4) . ?
P1B C21B 1.825(4) . ?
N1B C8B 1.292(5) . ?
N1B C9B 1.445(5) . ?
C2B C3B 1.387(5) . ?
C2B C7B 1.426(5) . ?
C3B C4B 1.395(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.393(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.384(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.397(5) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.426(5) . ?
C8B H8B 0.9500 . ?
C9B C14B 1.398(6) . ?
C9B C10B 1.409(5) . ?
C10B C11B 1.400(6) . ?
C10B C15B 1.519(6) . ?
C11B C12B 1.362(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.393(6) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.389(6) . ?
C13B H13B 0.9500 . ?
C14B C18B 1.511(5) . ?
C15B C17B 1.515(6) . ?
C15B C16B 1.542(6) . ?
C15B H15B 1.0000 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B C20B 1.532(6) . ?
C18B C19B 1.538(6) . ?
C18B H18B 1.0000 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.390(6) . ?
C21B C26B 1.391(6) . ?
C22B C23B 1.390(6) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.371(6) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.378(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.385(6) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C32B 1.389(5) . ?
C27B C28B 1.398(5) . ?
C28B C29B 1.383(5) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.381(5) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.381(5) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.383(5) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1A C1 P1B 120.6(2) . . ?
P1A C1 H1A 107.2 . . ?
P1B C1 H1A 107.2 . . ?
P1A C1 H1B 107.2 . . ?
P1B C1 H1B 107.2 . . ?
H1A C1 H1B 106.8 . . ?
C2A Pt1A N1A 80.60(14) . . ?
C2A Pt1A P1A 97.13(11) . . ?
N1A Pt1A P1A 173.78(9) . . ?
C2A Pt1A Cl1A 169.03(11) . . ?
N1A Pt1A Cl1A 89.23(9) . . ?
P1A Pt1A Cl1A 92.55(4) . . ?
C27A P1A C21A 104.89(19) . . ?
C27A P1A C1 103.23(17) . . ?
C21A P1A C1 104.10(18) . . ?
C27A P1A Pt1A 123.55(14) . . ?
C21A P1A Pt1A 102.95(13) . . ?
C1 P1A Pt1A 116.05(13) . . ?
C8A N1A C9A 118.0(3) . . ?
C8A N1A Pt1A 113.7(3) . . ?
C9A N1A Pt1A 128.2(2) . . ?
C3A C2A C7A 115.5(3) . . ?
C3A C2A Pt1A 132.2(3) . . ?
C7A C2A Pt1A 112.2(3) . . ?
C4A C3A C2A 121.9(4) . . ?
C4A C3A H3A 119.1 . . ?
C2A C3A H3A 119.1 . . ?
C5A C4A C3A 121.6(4) . . ?
C5A C4A H4A 119.2 . . ?
C3A C4A H4A 119.2 . . ?
C4A C5A C6A 118.8(4) . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
C5A C6A C7A 119.0(4) . . ?
C5A C6A H6A 120.5 . . ?
C7A C6A H6A 120.5 . . ?
C6A C7A C2A 123.1(4) . . ?
C6A C7A C8A 121.0(3) . . ?
C2A C7A C8A 115.7(3) . . ?
N1A C8A C7A 117.7(4) . . ?
N1A C8A H8A 121.1 . . ?
C7A C8A H8A 121.1 . . ?
C14A C9A C10A 123.1(4) . . ?
C14A C9A N1A 117.9(3) . . ?
C10A C9A N1A 118.9(4) . . ?
C11A C10A C9A 116.8(4) . . ?
C11A C10A C15A 120.5(4) . . ?
C9A C10A C15A 122.7(4) . . ?
C12A C11A C10A 121.3(4) . . ?
C12A C11A H11A 119.4 . . ?
C10A C11A H11A 119.4 . . ?
C13A C12A C11A 120.0(4) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C14A 121.2(4) . . ?
C12A C13A H13A 119.4 . . ?
C14A C13A H13A 119.4 . . ?
C9A C14A C13A 117.4(4) . . ?
C9A C14A C18A 122.4(3) . . ?
C13A C14A C18A 120.2(4) . . ?
C16A C15A C10A 110.8(4) . . ?
C16A C15A C17A 110.5(4) . . ?
C10A C15A C17A 111.6(4) . . ?
C16A C15A H15A 107.9 . . ?
C10A C15A H15A 107.9 . . ?
C17A C15A H15A 107.9 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C20A C18A C19A 111.9(4) . . ?
C20A C18A C14A 112.2(4) . . ?
C19A C18A C14A 110.0(3) . . ?
C20A C18A H18A 107.5 . . ?
C19A C18A H18A 107.5 . . ?
C14A C18A H18A 107.5 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22A C21A C26A 118.5(4) . . ?
C22A C21A P1A 123.3(3) . . ?
C26A C21A P1A 117.3(3) . . ?
C23A C22A C21A 120.2(4) . . ?
C23A C22A H22A 119.9 . . ?
C21A C22A H22A 119.9 . . ?
C24A C23A C22A 120.3(4) . . ?
C24A C23A H23A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
C23A C24A C25A 120.2(4) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C26A C25A C24A 120.4(4) . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C25A C26A C21A 120.4(4) . . ?
C25A C26A H26A 119.8 . . ?
C21A C26A H26A 119.8 . . ?
C32A C27A C28A 119.2(4) . . ?
C32A C27A P1A 122.4(3) . . ?
C28A C27A P1A 118.4(3) . . ?
C29A C28A C27A 120.4(4) . . ?
C29A C28A H28A 119.8 . . ?
C27A C28A H28A 119.8 . . ?
C30A C29A C28A 120.0(4) . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C31A 120.1(4) . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A H30A 119.9 . . ?
C32A C31A C30A 120.0(4) . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C27A 120.3(4) . . ?
C31A C32A H32A 119.9 . . ?
C27A C32A H32A 119.9 . . ?
C2B Pt1B N1B 80.56(14) . . ?
C2B Pt1B P1B 95.92(11) . . ?
N1B Pt1B P1B 175.76(10) . . ?
C2B Pt1B Cl1B 169.32(11) . . ?
N1B Pt1B Cl1B 89.47(10) . . ?
P1B Pt1B Cl1B 93.88(4) . . ?
C27B P1B C21B 109.98(19) . . ?
C27B P1B C1 106.78(17) . . ?
C21B P1B C1 102.46(17) . . ?
C27B P1B Pt1B 115.72(13) . . ?
C21B P1B Pt1B 106.21(12) . . ?
C1 P1B Pt1B 114.84(13) . . ?
C8B N1B C9B 119.4(3) . . ?
C8B N1B Pt1B 113.6(3) . . ?
C9B N1B Pt1B 126.8(3) . . ?
C3B C2B C7B 115.1(4) . . ?
C3B C2B Pt1B 132.6(3) . . ?
C7B C2B Pt1B 112.1(3) . . ?
C2B C3B C4B 122.5(4) . . ?
C2B C3B H3B 118.8 . . ?
C4B C3B H3B 118.8 . . ?
C5B C4B C3B 121.4(4) . . ?
C5B C4B H4B 119.3 . . ?
C3B C4B H4B 119.3 . . ?
C6B C5B C4B 118.1(4) . . ?
C6B C5B H5B 121.0 . . ?
C4B C5B H5B 121.0 . . ?
C5B C6B C7B 120.2(4) . . ?
C5B C6B H6B 119.9 . . ?
C7B C6B H6B 119.9 . . ?
C6B C7B C2B 122.7(4) . . ?
C6B C7B C8B 122.0(4) . . ?
C2B C7B C8B 115.2(4) . . ?
N1B C8B C7B 118.5(4) . . ?
N1B C8B H8B 120.8 . . ?
C7B C8B H8B 120.8 . . ?
C14B C9B C10B 123.3(4) . . ?
C14B C9B N1B 119.0(4) . . ?
C10B C9B N1B 117.7(4) . . ?
C11B C10B C9B 116.2(4) . . ?
C11B C10B C15B 121.3(4) . . ?
C9B C10B C15B 122.5(4) . . ?
C12B C11B C10B 121.9(4) . . ?
C12B C11B H11B 119.0 . . ?
C10B C11B H11B 119.0 . . ?
C11B C12B C13B 120.3(4) . . ?
C11B C12B H12B 119.9 . . ?
C13B C12B H12B 119.9 . . ?
C14B C13B C12B 121.1(4) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C13B C14B C9B 117.0(4) . . ?
C13B C14B C18B 122.3(4) . . ?
C9B C14B C18B 120.7(4) . . ?
C17B C15B C10B 111.0(4) . . ?
C17B C15B C16B 110.0(4) . . ?
C10B C15B C16B 110.9(4) . . ?
C17B C15B H15B 108.3 . . ?
C10B C15B H15B 108.3 . . ?
C16B C15B H15B 108.3 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C14B C18B C20B 110.8(3) . . ?
C14B C18B C19B 113.6(4) . . ?
C20B C18B C19B 109.8(4) . . ?
C14B C18B H18B 107.5 . . ?
C20B C18B H18B 107.5 . . ?
C19B C18B H18B 107.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B C26B 118.8(4) . . ?
C22B C21B P1B 124.6(3) . . ?
C26B C21B P1B 116.5(3) . . ?
C23B C22B C21B 120.1(4) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
C24B C23B C22B 120.8(4) . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B H23B 119.6 . . ?
C23B C24B C25B 119.3(4) . . ?
C23B C24B H24B 120.4 . . ?
C25B C24B H24B 120.4 . . ?
C24B C25B C26B 120.8(5) . . ?
C24B C25B H25B 119.6 . . ?
C26B C25B H25B 119.6 . . ?
C25B C26B C21B 120.2(4) . . ?
C25B C26B H26B 119.9 . . ?
C21B C26B H26B 119.9 . . ?
C32B C27B C28B 118.9(4) . . ?
C32B C27B P1B 118.3(3) . . ?
C28B C27B P1B 122.6(3) . . ?
C29B C28B C27B 119.9(4) . . ?
C29B C28B H28B 120.1 . . ?
C27B C28B H28B 120.1 . . ?
C30B C29B C28B 120.6(4) . . ?
C30B C29B H29B 119.7 . . ?
C28B C29B H29B 119.7 . . ?
C31B C30B C29B 119.8(4) . . ?
C31B C30B H30B 120.1 . . ?
C29B C30B H30B 120.1 . . ?
C30B C31B C32B 120.0(4) . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B C27B 120.8(4) . . ?
C31B C32B H32B 119.6 . . ?
C27B C32B H32B 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1B C1 P1A C27A 51.0(3) . . . . ?
P1B C1 P1A C21A 160.4(2) . . . . ?
P1B C1 P1A Pt1A -87.3(2) . . . . ?
C2A Pt1A P1A C27A 48.82(19) . . . . ?
Cl1A Pt1A P1A C27A -136.35(16) . . . . ?
C2A Pt1A P1A C21A -69.14(17) . . . . ?
Cl1A Pt1A P1A C21A 105.69(14) . . . . ?
C2A Pt1A P1A C1 177.86(17) . . . . ?
Cl1A Pt1A P1A C1 -7.31(14) . . . . ?
C2A Pt1A N1A C8A -1.2(3) . . . . ?
Cl1A Pt1A N1A C8A -177.0(3) . . . . ?
C2A Pt1A N1A C9A 177.0(3) . . . . ?
Cl1A Pt1A N1A C9A 1.2(3) . . . . ?
N1A Pt1A C2A C3A -174.1(4) . . . . ?
P1A Pt1A C2A C3A 0.0(4) . . . . ?
Cl1A Pt1A C2A C3A -151.8(4) . . . . ?
N1A Pt1A C2A C7A 1.2(3) . . . . ?
P1A Pt1A C2A C7A 175.4(3) . . . . ?
Cl1A Pt1A C2A C7A 23.6(8) . . . . ?
C7A C2A C3A C4A 2.1(6) . . . . ?
Pt1A C2A C3A C4A 177.3(3) . . . . ?
C2A C3A C4A C5A -2.3(6) . . . . ?
C3A C4A C5A C6A 1.4(6) . . . . ?
C4A C5A C6A C7A -0.5(6) . . . . ?
C5A C6A C7A C2A 0.5(6) . . . . ?
C5A C6A C7A C8A -175.6(4) . . . . ?
C3A C2A C7A C6A -1.2(6) . . . . ?
Pt1A C2A C7A C6A -177.4(3) . . . . ?
C3A C2A C7A C8A 175.0(3) . . . . ?
Pt1A C2A C7A C8A -1.2(4) . . . . ?
C9A N1A C8A C7A -177.6(3) . . . . ?
Pt1A N1A C8A C7A 0.9(5) . . . . ?
C6A C7A C8A N1A 176.5(4) . . . . ?
C2A C7A C8A N1A 0.2(5) . . . . ?
C8A N1A C9A C14A -89.4(5) . . . . ?
Pt1A N1A C9A C14A 92.5(4) . . . . ?
C8A N1A C9A C10A 90.9(5) . . . . ?
Pt1A N1A C9A C10A -87.3(4) . . . . ?
C14A C9A C10A C11A 3.7(6) . . . . ?
N1A C9A C10A C11A -176.6(3) . . . . ?
C14A C9A C10A C15A -174.7(4) . . . . ?
N1A C9A C10A C15A 5.1(6) . . . . ?
C9A C10A C11A C12A 0.3(6) . . . . ?
C15A C10A C11A C12A 178.7(4) . . . . ?
C10A C11A C12A C13A -2.7(6) . . . . ?
C11A C12A C13A C14A 1.3(6) . . . . ?
C10A C9A C14A C13A -5.0(6) . . . . ?
N1A C9A C14A C13A 175.2(3) . . . . ?
C10A C9A C14A C18A 171.7(4) . . . . ?
N1A C9A C14A C18A -8.0(6) . . . . ?
C12A C13A C14A C9A 2.4(6) . . . . ?
C12A C13A C14A C18A -174.4(4) . . . . ?
C11A C10A C15A C16A -63.2(5) . . . . ?
C9A C10A C15A C16A 115.1(4) . . . . ?
C11A C10A C15A C17A 60.4(5) . . . . ?
C9A C10A C15A C17A -121.3(4) . . . . ?
C9A C14A C18A C20A 117.2(4) . . . . ?
C13A C14A C18A C20A -66.1(5) . . . . ?
C9A C14A C18A C19A -117.6(4) . . . . ?
C13A C14A C18A C19A 59.1(5) . . . . ?
C27A P1A C21A C22A -12.6(4) . . . . ?
C1 P1A C21A C22A -120.7(4) . . . . ?
Pt1A P1A C21A C22A 117.8(3) . . . . ?
C27A P1A C21A C26A 178.1(3) . . . . ?
C1 P1A C21A C26A 70.0(3) . . . . ?
Pt1A P1A C21A C26A -51.5(3) . . . . ?
C26A C21A C22A C23A 1.2(6) . . . . ?
P1A C21A C22A C23A -167.9(3) . . . . ?
C21A C22A C23A C24A -0.8(7) . . . . ?
C22A C23A C24A C25A 0.1(7) . . . . ?
C23A C24A C25A C26A 0.3(7) . . . . ?
C24A C25A C26A C21A 0.2(7) . . . . ?
C22A C21A C26A C25A -0.9(6) . . . . ?
P1A C21A C26A C25A 168.9(4) . . . . ?
C21A P1A C27A C32A 119.5(3) . . . . ?
C1 P1A C27A C32A -131.7(3) . . . . ?
Pt1A P1A C27A C32A 2.5(4) . . . . ?
C21A P1A C27A C28A -61.0(3) . . . . ?
C1 P1A C27A C28A 47.8(4) . . . . ?
Pt1A P1A C27A C28A -178.0(3) . . . . ?
C32A C27A C28A C29A -2.8(6) . . . . ?
P1A C27A C28A C29A 177.7(3) . . . . ?
C27A C28A C29A C30A 0.7(7) . . . . ?
C28A C29A C30A C31A 1.6(7) . . . . ?
C29A C30A C31A C32A -1.8(7) . . . . ?
C30A C31A C32A C27A -0.3(6) . . . . ?
C28A C27A C32A C31A 2.6(6) . . . . ?
P1A C27A C32A C31A -177.9(3) . . . . ?
P1A C1 P1B C27B 12.9(3) . . . . ?
P1A C1 P1B C21B 128.5(2) . . . . ?
P1A C1 P1B Pt1B -116.8(2) . . . . ?
C2B Pt1B P1B C27B 49.73(18) . . . . ?
Cl1B Pt1B P1B C27B -134.52(14) . . . . ?
C2B Pt1B P1B C21B -72.62(18) . . . . ?
Cl1B Pt1B P1B C21B 103.12(14) . . . . ?
C2B Pt1B P1B C1 174.91(17) . . . . ?
Cl1B Pt1B P1B C1 -9.35(14) . . . . ?
C2B Pt1B N1B C8B -1.0(3) . . . . ?
Cl1B Pt1B N1B C8B -177.2(3) . . . . ?
C2B Pt1B N1B C9B 173.2(3) . . . . ?
Cl1B Pt1B N1B C9B -2.9(3) . . . . ?
N1B Pt1B C2B C3B -173.8(4) . . . . ?
P1B Pt1B C2B C3B 3.8(4) . . . . ?
Cl1B Pt1B C2B C3B -152.7(4) . . . . ?
N1B Pt1B C2B C7B 1.8(3) . . . . ?
P1B Pt1B C2B C7B 179.4(3) . . . . ?
Cl1B Pt1B C2B C7B 23.0(8) . . . . ?
C7B C2B C3B C4B 1.2(5) . . . . ?
Pt1B C2B C3B C4B 176.7(3) . . . . ?
C2B C3B C4B C5B 0.6(6) . . . . ?
C3B C4B C5B C6B -1.3(6) . . . . ?
C4B C5B C6B C7B 0.0(6) . . . . ?
C5B C6B C7B C2B 1.9(6) . . . . ?
C5B C6B C7B C8B -174.5(4) . . . . ?
C3B C2B C7B C6B -2.5(5) . . . . ?
Pt1B C2B C7B C6B -178.9(3) . . . . ?
C3B C2B C7B C8B 174.1(3) . . . . ?
Pt1B C2B C7B C8B -2.3(4) . . . . ?
C9B N1B C8B C7B -174.7(3) . . . . ?
Pt1B N1B C8B C7B 0.0(4) . . . . ?
C6B C7B C8B N1B 178.2(4) . . . . ?
C2B C7B C8B N1B 1.5(5) . . . . ?
C8B N1B C9B C14B -100.4(4) . . . . ?
Pt1B N1B C9B C14B 85.6(4) . . . . ?
C8B N1B C9B C10B 81.1(5) . . . . ?
Pt1B N1B C9B C10B -92.9(4) . . . . ?
C14B C9B C10B C11B 2.8(6) . . . . ?
N1B C9B C10B C11B -178.8(3) . . . . ?
C14B C9B C10B C15B -176.2(4) . . . . ?
N1B C9B C10B C15B 2.2(6) . . . . ?
C9B C10B C11B C12B 0.3(6) . . . . ?
C15B C10B C11B C12B 179.3(4) . . . . ?
C10B C11B C12B C13B -2.5(7) . . . . ?
C11B C12B C13B C14B 1.9(6) . . . . ?
C12B C13B C14B C9B 1.0(6) . . . . ?
C12B C13B C14B C18B 180.0(4) . . . . ?
C10B C9B C14B C13B -3.4(6) . . . . ?
N1B C9B C14B C13B 178.2(3) . . . . ?
C10B C9B C14B C18B 177.6(4) . . . . ?
N1B C9B C14B C18B -0.8(6) . . . . ?
C11B C10B C15B C17B 61.2(5) . . . . ?
C9B C10B C15B C17B -119.9(5) . . . . ?
C11B C10B C15B C16B -61.4(5) . . . . ?
C9B C10B C15B C16B 117.5(5) . . . . ?
C13B C14B C18B C20B -93.4(5) . . . . ?
C9B C14B C18B C20B 85.5(5) . . . . ?
C13B C14B C18B C19B 30.7(5) . . . . ?
C9B C14B C18B C19B -150.4(4) . . . . ?
C27B P1B C21B C22B -4.5(4) . . . . ?
C1 P1B C21B C22B -117.7(4) . . . . ?
Pt1B P1B C21B C22B 121.5(3) . . . . ?
C27B P1B C21B C26B 179.7(3) . . . . ?
C1 P1B C21B C26B 66.5(3) . . . . ?
Pt1B P1B C21B C26B -54.4(3) . . . . ?
C26B C21B C22B C23B 1.5(6) . . . . ?
P1B C21B C22B C23B -174.3(3) . . . . ?
C21B C22B C23B C24B -1.7(6) . . . . ?
C22B C23B C24B C25B 0.3(7) . . . . ?
C23B C24B C25B C26B 1.3(8) . . . . ?
C24B C25B C26B C21B -1.5(7) . . . . ?
C22B C21B C26B C25B 0.1(6) . . . . ?
P1B C21B C26B C25B 176.2(4) . . . . ?
C21B P1B C27B C32B 135.5(3) . . . . ?
C1 P1B C27B C32B -114.0(3) . . . . ?
Pt1B P1B C27B C32B 15.2(4) . . . . ?
C21B P1B C27B C28B -49.8(4) . . . . ?
C1 P1B C27B C28B 60.7(4) . . . . ?
Pt1B P1B C27B C28B -170.1(3) . . . . ?
C32B C27B C28B C29B 1.1(6) . . . . ?
P1B C27B C28B C29B -173.6(3) . . . . ?
C27B C28B C29B C30B -1.1(6) . . . . ?
C28B C29B C30B C31B -0.1(6) . . . . ?
C29B C30B C31B C32B 1.4(6) . . . . ?
C30B C31B C32B C27B -1.4(6) . . . . ?
C28B C27B C32B C31B 0.2(6) . . . . ?
P1B C27B C32B C31B 175.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.149

_database_code_depnum_ccdc_archive 'CCDC 928869'
#######################################################################
#
#                 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_3a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            3a
_chemical_formula_moiety         'C53 H50 Cl Fe N P2 Pt'
_chemical_formula_sum            'C53 H50 Cl Fe N P2 Pt'
_chemical_compound_source        synthesis
_chemical_melting_point          207

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      105(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         1049.27

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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

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

_cell_length_a                   11.827(2)
_cell_length_b                   21.120(4)
_cell_length_c                   18.536(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.533(3)
_cell_angle_gamma                90.00
_cell_volume                     4501.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    3271
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.46
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    3.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_T_max  0.8132
_exptl_absorpt_process_details   'symmetry-related measurements'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Buker SMART Apex'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29083
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         28.41
_reflns_number_total             10803
_reflns_number_gt                6699
_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    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'

_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)+(0.0320P)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         10803
_refine_ls_number_parameters     552
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.337846(19) 0.291360(12) 0.768911(12) 0.02714(8) Uani 1 1 d . . .
Fe1 Fe 0.13287(7) 0.31555(4) 0.92654(4) 0.0278(2) Uani 1 1 d . . .
Cl1 Cl 0.29404(13) 0.26984(8) 0.64090(8) 0.0398(4) Uani 1 1 d . . .
P1 P 0.16117(13) 0.24074(8) 0.77008(8) 0.0302(4) Uani 1 1 d . . .
N1 N 0.4232(4) 0.4844(3) 0.6817(3) 0.0357(13) Uani 1 1 d . . .
C1 C 0.4930(5) 0.3254(3) 0.7550(3) 0.0299(14) Uani 1 1 d U . .
P2 P 0.39820(12) 0.31414(8) 0.88936(8) 0.0259(4) Uani 1 1 d . . .
C2 C 0.5876(5) 0.2841(3) 0.7678(3) 0.0333(15) Uani 1 1 d . . .
H2 H 0.5780 0.2425 0.7851 0.040 Uiso 1 1 calc R . .
C3 C 0.6945(5) 0.3013(3) 0.7564(4) 0.0411(18) Uani 1 1 d . . .
H3 H 0.7560 0.2713 0.7642 0.049 Uiso 1 1 calc R . .
C4 C 0.7126(5) 0.3620(3) 0.7337(3) 0.0373(16) Uani 1 1 d . . .
H4 H 0.7869 0.3744 0.7275 0.045 Uiso 1 1 calc R . .
C5 C 0.6213(5) 0.4041(3) 0.7202(3) 0.0359(16) Uani 1 1 d . . .
H5 H 0.6323 0.4455 0.7031 0.043 Uiso 1 1 calc R . .
C6 C 0.5126(5) 0.3866(3) 0.7314(3) 0.0321(15) Uani 1 1 d . . .
C7 C 0.4149(5) 0.4322(3) 0.7133(3) 0.0336(15) Uani 1 1 d . . .
H7 H 0.3438 0.4219 0.7259 0.040 Uiso 1 1 calc R . .
C8 C 0.3244(5) 0.5261(3) 0.6641(3) 0.0337(15) Uani 1 1 d . A .
C9 C 0.2561(5) 0.5255(3) 0.5903(3) 0.0375(16) Uani 1 1 d D . .
C10 C 0.1700(6) 0.5716(3) 0.5725(4) 0.0493(19) Uani 1 1 d . A .
H10 H 0.1222 0.5721 0.5236 0.059 Uiso 1 1 calc R . .
C11 C 0.1502(7) 0.6166(4) 0.6224(4) 0.059(2) Uani 1 1 d . . .
H11 H 0.0914 0.6478 0.6079 0.070 Uiso 1 1 calc R A .
C12 C 0.2179(6) 0.6150(3) 0.6931(4) 0.0469(19) Uani 1 1 d . A .
H12 H 0.2042 0.6459 0.7274 0.056 Uiso 1 1 calc R . .
C13 C 0.3059(5) 0.5707(3) 0.7181(2) 0.0353(16) Uani 1 1 d D . .
C20 C 0.1604(5) 0.1553(3) 0.7556(3) 0.0384(17) Uani 1 1 d . . .
C21 C 0.0804(6) 0.1170(3) 0.7794(4) 0.0498(19) Uani 1 1 d . . .
H21 H 0.0288 0.1351 0.8060 0.060 Uiso 1 1 calc R . .
C22 C 0.0754(7) 0.0531(4) 0.7646(4) 0.058(2) Uani 1 1 d . . .
H22 H 0.0196 0.0273 0.7799 0.069 Uiso 1 1 calc R . .
C23 C 0.1522(8) 0.0268(4) 0.7273(5) 0.066(3) Uani 1 1 d . . .
H23 H 0.1482 -0.0173 0.7168 0.079 Uiso 1 1 calc R . .
C24 C 0.2340(8) 0.0630(4) 0.7052(4) 0.062(2) Uani 1 1 d . . .
H24 H 0.2875 0.0443 0.6805 0.075 Uiso 1 1 calc R . .
C25 C 0.2371(6) 0.1270(3) 0.7196(4) 0.0449(18) Uani 1 1 d . . .
H25 H 0.2935 0.1524 0.7042 0.054 Uiso 1 1 calc R . .
C26 C 0.0430(5) 0.2694(3) 0.6958(3) 0.0352(16) Uani 1 1 d . . .
C27 C 0.0406(5) 0.3336(3) 0.6763(3) 0.0339(15) Uani 1 1 d . . .
H27 H 0.1023 0.3606 0.7002 0.041 Uiso 1 1 calc R . .
C28 C -0.0508(5) 0.3585(3) 0.6226(3) 0.0434(18) Uani 1 1 d . . .
H28 H -0.0518 0.4021 0.6101 0.052 Uiso 1 1 calc R . .
C29 C -0.1411(5) 0.3186(4) 0.5871(4) 0.0475(19) Uani 1 1 d . . .
H29 H -0.2032 0.3349 0.5496 0.057 Uiso 1 1 calc R . .
C30 C -0.1398(5) 0.2564(4) 0.6064(4) 0.051(2) Uani 1 1 d . . .
H30 H -0.2025 0.2299 0.5828 0.061 Uiso 1 1 calc R . .
C31 C -0.0489(5) 0.2307(3) 0.6600(3) 0.0399(17) Uani 1 1 d . . .
H31 H -0.0493 0.1870 0.6721 0.048 Uiso 1 1 calc R . .
C32 C 0.4496(5) 0.2433(3) 0.9427(3) 0.0301(14) Uani 1 1 d . . .
C33 C 0.4916(5) 0.2462(3) 1.0196(3) 0.0330(15) Uani 1 1 d . . .
H33 H 0.4959 0.2855 1.0449 0.040 Uiso 1 1 calc R . .
C34 C 0.5268(5) 0.1909(3) 1.0585(4) 0.0401(18) Uani 1 1 d . . .
H34 H 0.5529 0.1922 1.1110 0.048 Uiso 1 1 calc R . .
C35 C 0.5245(5) 0.1341(3) 1.0222(4) 0.0431(18) Uani 1 1 d . . .
H35 H 0.5497 0.0967 1.0498 0.052 Uiso 1 1 calc R . .
C36 C 0.4860(5) 0.1306(3) 0.9459(4) 0.0397(16) Uani 1 1 d . . .
H36 H 0.4857 0.0913 0.9209 0.048 Uiso 1 1 calc R . .
C37 C 0.4474(5) 0.1857(3) 0.9063(3) 0.0337(15) Uani 1 1 d . . .
H37 H 0.4194 0.1837 0.8539 0.040 Uiso 1 1 calc R . .
C38 C 0.5211(5) 0.3688(3) 0.9172(3) 0.0284(14) Uani 1 1 d . . .
C39 C 0.5002(5) 0.4336(3) 0.9194(3) 0.0317(15) Uani 1 1 d . . .
H39 H 0.4225 0.4489 0.9084 0.038 Uiso 1 1 calc R . .
C40 C 0.5919(5) 0.4756(3) 0.9377(3) 0.0310(14) Uani 1 1 d . . .
H40 H 0.5772 0.5197 0.9402 0.037 Uiso 1 1 calc R . .
C41 C 0.7053(5) 0.4535(3) 0.9523(3) 0.0346(15) Uani 1 1 d . . .
H41 H 0.7685 0.4824 0.9645 0.041 Uiso 1 1 calc R . .
C42 C 0.7257(5) 0.3904(3) 0.9490(3) 0.0372(16) Uani 1 1 d . . .
H42 H 0.8035 0.3754 0.9585 0.045 Uiso 1 1 calc R . .
C43 C 0.6348(5) 0.3474(3) 0.9320(3) 0.0339(15) Uani 1 1 d . . .
H43 H 0.6505 0.3034 0.9305 0.041 Uiso 1 1 calc R . .
C44 C 0.0979(5) 0.2453(3) 0.8493(3) 0.0292(14) Uani 1 1 d . . .
C45 C 0.1465(5) 0.2204(3) 0.9216(3) 0.0299(14) Uani 1 1 d . . .
H45 H 0.2170 0.1970 0.9353 0.036 Uiso 1 1 calc R . .
C46 C 0.0746(5) 0.2356(3) 0.9692(3) 0.0329(15) Uani 1 1 d . . .
H46 H 0.0876 0.2248 1.0202 0.040 Uiso 1 1 calc R . .
C47 C -0.0213(5) 0.2702(3) 0.9273(3) 0.0350(16) Uani 1 1 d . . .
H47 H -0.0846 0.2860 0.9455 0.042 Uiso 1 1 calc R . .
C48 C -0.0071(5) 0.2774(3) 0.8540(3) 0.0295(14) Uani 1 1 d . . .
H48 H -0.0581 0.2995 0.8149 0.035 Uiso 1 1 calc R . .
C49 C 0.2893(5) 0.3516(3) 0.9280(3) 0.0268(13) Uani 1 1 d . . .
C50 C 0.1994(5) 0.3914(3) 0.8851(3) 0.0291(14) Uani 1 1 d . . .
H50 H 0.1901 0.4014 0.8341 0.035 Uiso 1 1 calc R . .
C51 C 0.1273(5) 0.4131(3) 0.9307(3) 0.0343(15) Uani 1 1 d . . .
H51 H 0.0615 0.4400 0.9160 0.041 Uiso 1 1 calc R . .
C52 C 0.1714(5) 0.3874(3) 1.0025(3) 0.0349(15) Uani 1 1 d . . .
H52 H 0.1394 0.3940 1.0444 0.042 Uiso 1 1 calc R . .
C53 C 0.2709(5) 0.3503(3) 1.0018(3) 0.0284(14) Uani 1 1 d . . .
H53 H 0.3173 0.3283 1.0429 0.034 Uiso 1 1 calc R . .
C14A C 0.2784(8) 0.4798(3) 0.5362(4) 0.042(2) Uani 0.785(11) 1 d PD A 1
H14A H 0.3640 0.4713 0.5481 0.051 Uiso 0.785(11) 1 calc PR A 1
C15A C 0.2423(9) 0.5006(5) 0.4544(4) 0.049(3) Uani 0.785(11) 1 d PD A 1
H15A H 0.2612 0.4670 0.4227 0.074 Uiso 0.785(11) 1 calc PR A 1
H15B H 0.2842 0.5394 0.4476 0.074 Uiso 0.785(11) 1 calc PR A 1
H15C H 0.1584 0.5088 0.4409 0.074 Uiso 0.785(11) 1 calc PR A 1
C16A C 0.2168(10) 0.4168(4) 0.5439(5) 0.064(3) Uani 0.785(11) 1 d PD A 1
H16A H 0.2324 0.3864 0.5076 0.095 Uiso 0.785(11) 1 calc PR A 1
H16B H 0.1328 0.4241 0.5350 0.095 Uiso 0.785(11) 1 calc PR A 1
H16C H 0.2459 0.4000 0.5941 0.095 Uiso 0.785(11) 1 calc PR A 1
C17A C 0.3759(11) 0.5702(8) 0.7943(4) 0.0376(16) Uani 0.576(18) 1 d PD A 1
H17A H 0.4278 0.5322 0.8003 0.045 Uiso 0.576(18) 1 calc PR A 1
C18A C 0.2994(14) 0.5648(9) 0.8508(9) 0.051(4) Uani 0.576(18) 1 d PDU A 1
H18A H 0.3492 0.5628 0.9011 0.077 Uiso 0.576(18) 1 calc PR A 1
H18B H 0.2522 0.5263 0.8408 0.077 Uiso 0.576(18) 1 calc PR A 1
H18C H 0.2484 0.6018 0.8464 0.077 Uiso 0.576(18) 1 calc PR A 1
C19A C 0.4937(15) 0.6020(12) 0.7962(14) 0.064(4) Uani 0.424(18) 1 d PDU A 2
H19A H 0.5410 0.6022 0.8472 0.096 Uiso 0.424(18) 1 calc PR A 2
H19B H 0.4803 0.6456 0.7783 0.096 Uiso 0.424(18) 1 calc PR A 2
H19C H 0.5346 0.5786 0.7643 0.096 Uiso 0.424(18) 1 calc PR A 2
C14B C 0.253(3) 0.4723(12) 0.5397(18) 0.042(2) Uani 0.215(11) 1 d PD A 2
H14B H 0.3084 0.4402 0.5678 0.051 Uiso 0.215(11) 1 calc PR A 2
C15B C 0.303(3) 0.492(2) 0.4735(19) 0.049(3) Uani 0.215(11) 1 d PD A 2
H15D H 0.3034 0.4555 0.4409 0.074 Uiso 0.215(11) 1 calc PR A 2
H15E H 0.3831 0.5074 0.4917 0.074 Uiso 0.215(11) 1 calc PR A 2
H15F H 0.2554 0.5259 0.4457 0.074 Uiso 0.215(11) 1 calc PR A 2
C16B C 0.137(3) 0.4375(18) 0.512(2) 0.064(3) Uani 0.215(11) 1 d PD A 2
H16D H 0.1461 0.4032 0.4788 0.095 Uiso 0.215(11) 1 calc PR A 2
H16E H 0.0777 0.4674 0.4862 0.095 Uiso 0.215(11) 1 calc PR A 2
H16F H 0.1116 0.4199 0.5551 0.095 Uiso 0.215(11) 1 calc PR A 2
C17B C 0.3762(16) 0.5698(8) 0.7942(5) 0.0376(16) Uani 0.424(18) 1 d PD A 2
H17B H 0.3932 0.5244 0.8077 0.045 Uiso 0.424(18) 1 calc PR A 2
C18B C 0.319(2) 0.5980(12) 0.8534(12) 0.051(4) Uani 0.424(18) 1 d PDU A 2
H18D H 0.3738 0.5965 0.9020 0.077 Uiso 0.424(18) 1 calc PR A 2
H18E H 0.2492 0.5734 0.8552 0.077 Uiso 0.424(18) 1 calc PR A 2
H18F H 0.2967 0.6421 0.8407 0.077 Uiso 0.424(18) 1 calc PR A 2
C19B C 0.4532(15) 0.6292(8) 0.8127(10) 0.064(4) Uani 0.576(18) 1 d PDU A 1
H19D H 0.4996 0.6263 0.8638 0.096 Uiso 0.576(18) 1 calc PR A 1
H19E H 0.4043 0.6671 0.8073 0.096 Uiso 0.576(18) 1 calc PR A 1
H19F H 0.5052 0.6318 0.7786 0.096 Uiso 0.576(18) 1 calc PR A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.043(6) . ?
Pt1 P2 2.2315(15) . ?
Pt1 Cl1 2.3515(15) . ?
Pt1 P1 2.3518(17) . ?
Fe1 C49 1.994(6) . ?
Fe1 C50 2.013(6) . ?
Fe1 C53 2.020(5) . ?
Fe1 C45 2.020(6) . ?
Fe1 C44 2.036(6) . ?
Fe1 C48 2.039(5) . ?
Fe1 C52 2.048(6) . ?
Fe1 C46 2.051(6) . ?
Fe1 C47 2.063(6) . ?
Fe1 C51 2.064(6) . ?
P1 C44 1.800(6) . ?
P1 C26 1.820(6) . ?
P1 C20 1.823(7) . ?
N1 C7 1.264(7) . ?
N1 C8 1.439(7) . ?
C1 C2 1.394(8) . ?
C1 C6 1.401(8) . ?
P2 C49 1.797(6) . ?
P2 C32 1.817(6) . ?
P2 C38 1.834(6) . ?
C2 C3 1.378(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.481(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(7) . ?
C8 C13 1.427(8) . ?
C9 C10 1.392(8) . ?
C9 C14B 1.459(2) . ?
C9 C14A 1.460(2) . ?
C10 C11 1.384(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(8) . ?
C12 H12 0.9500 . ?
C13 C17B 1.460(2) . ?
C13 C17A 1.460(2) . ?
C20 C25 1.381(9) . ?
C20 C21 1.394(9) . ?
C21 C22 1.375(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.398(8) . ?
C26 C27 1.402(8) . ?
C27 C28 1.389(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.360(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.390(8) . ?
C32 C33 1.397(7) . ?
C33 C34 1.384(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.384(7) . ?
C38 C39 1.392(8) . ?
C39 C40 1.380(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.360(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.430(7) . ?
C44 C48 1.435(8) . ?
C45 C46 1.399(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.418(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.416(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C53 1.434(7) . ?
C49 C50 1.440(7) . ?
C50 C51 1.409(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.419(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.417(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C14A C16A 1.539(2) . ?
C14A C15A 1.539(2) . ?
C14A H14A 1.0000 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C19B 1.54(3) . ?
C17A C18A 1.539(2) . ?
C17A H17A 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C17B 1.54(3) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C14B C15B 1.540(2) . ?
C14B C16B 1.540(2) . ?
C14B H14B 1.0000 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.540(2) . ?
C17B H17B 1.0000 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 P2 87.94(15) . . ?
C1 Pt1 Cl1 86.14(15) . . ?
P2 Pt1 Cl1 174.02(5) . . ?
C1 Pt1 P1 170.94(16) . . ?
P2 Pt1 P1 99.54(6) . . ?
Cl1 Pt1 P1 86.27(5) . . ?
C49 Fe1 C50 42.1(2) . . ?
C49 Fe1 C53 41.8(2) . . ?
C50 Fe1 C53 69.5(2) . . ?
C49 Fe1 C45 107.2(2) . . ?
C50 Fe1 C45 137.0(2) . . ?
C53 Fe1 C45 109.4(2) . . ?
C49 Fe1 C44 108.8(2) . . ?
C50 Fe1 C44 110.1(2) . . ?
C53 Fe1 C44 138.4(2) . . ?
C45 Fe1 C44 41.3(2) . . ?
C49 Fe1 C48 140.1(2) . . ?
C50 Fe1 C48 113.1(2) . . ?
C53 Fe1 C48 177.4(2) . . ?
C45 Fe1 C48 68.8(2) . . ?
C44 Fe1 C48 41.2(2) . . ?
C49 Fe1 C52 69.6(2) . . ?
C50 Fe1 C52 68.2(2) . . ?
C53 Fe1 C52 40.8(2) . . ?
C45 Fe1 C52 139.6(2) . . ?
C44 Fe1 C52 178.3(3) . . ?
C48 Fe1 C52 139.7(2) . . ?
C49 Fe1 C46 134.7(2) . . ?
C50 Fe1 C46 176.5(2) . . ?
C53 Fe1 C46 108.8(2) . . ?
C45 Fe1 C46 40.2(2) . . ?
C44 Fe1 C46 68.9(2) . . ?
C48 Fe1 C46 68.5(2) . . ?
C52 Fe1 C46 112.7(2) . . ?
C49 Fe1 C47 174.6(2) . . ?
C50 Fe1 C47 142.8(2) . . ?
C53 Fe1 C47 137.4(2) . . ?
C45 Fe1 C47 67.6(2) . . ?
C44 Fe1 C47 68.4(2) . . ?
C48 Fe1 C47 40.4(2) . . ?
C52 Fe1 C47 113.2(2) . . ?
C46 Fe1 C47 40.3(2) . . ?
C49 Fe1 C51 69.9(2) . . ?
C50 Fe1 C51 40.4(2) . . ?
C53 Fe1 C51 68.9(2) . . ?
C45 Fe1 C51 177.1(2) . . ?
C44 Fe1 C51 138.6(2) . . ?
C48 Fe1 C51 113.0(2) . . ?
C52 Fe1 C51 40.4(2) . . ?
C46 Fe1 C51 142.3(3) . . ?
C47 Fe1 C51 115.3(2) . . ?
C44 P1 C26 101.9(3) . . ?
C44 P1 C20 100.7(3) . . ?
C26 P1 C20 104.0(3) . . ?
C44 P1 Pt1 121.55(19) . . ?
C26 P1 Pt1 111.6(2) . . ?
C20 P1 Pt1 114.9(2) . . ?
C7 N1 C8 119.4(5) . . ?
C2 C1 C6 116.5(6) . . ?
C2 C1 Pt1 117.8(5) . . ?
C6 C1 Pt1 125.6(4) . . ?
C49 P2 C32 109.0(3) . . ?
C49 P2 C38 101.9(3) . . ?
C32 P2 C38 102.9(3) . . ?
C49 P2 Pt1 113.73(18) . . ?
C32 P2 Pt1 110.8(2) . . ?
C38 P2 Pt1 117.66(19) . . ?
C3 C2 C1 122.4(6) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.9(6) . . ?
C5 C6 C7 119.4(6) . . ?
C1 C6 C7 119.6(5) . . ?
N1 C7 C6 122.1(6) . . ?
N1 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C8 C13 122.5(5) . . ?
C9 C8 N1 117.5(5) . . ?
C13 C8 N1 119.7(5) . . ?
C10 C9 C8 116.2(5) . . ?
C10 C9 C14B 118.7(16) . . ?
C8 C9 C14B 123.5(17) . . ?
C10 C9 C14A 122.6(6) . . ?
C8 C9 C14A 121.1(6) . . ?
C11 C10 C9 123.5(6) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C12 C11 C10 118.1(7) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C11 C12 C13 123.9(6) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C8 115.7(5) . . ?
C12 C13 C17B 122.7(10) . . ?
C8 C13 C17B 121.5(10) . . ?
C12 C13 C17A 122.4(9) . . ?
C8 C13 C17A 121.9(9) . . ?
C25 C20 C21 118.2(7) . . ?
C25 C20 P1 121.3(6) . . ?
C21 C20 P1 120.5(5) . . ?
C22 C21 C20 120.4(7) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.6(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.6(8) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C20 121.9(8) . . ?
C24 C25 H25 119.1 . . ?
C20 C25 H25 119.1 . . ?
C31 C26 C27 118.4(5) . . ?
C31 C26 P1 122.6(5) . . ?
C27 C26 P1 118.9(4) . . ?
C28 C27 C26 121.0(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.4(7) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 121.6(7) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 119.7(7) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
C37 C32 C33 119.7(6) . . ?
C37 C32 P2 119.4(4) . . ?
C33 C32 P2 120.9(5) . . ?
C34 C33 C32 119.1(6) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 118.9(6) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C32 C37 C36 120.6(6) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C43 C38 C39 119.1(5) . . ?
C43 C38 P2 121.3(5) . . ?
C39 C38 P2 119.5(4) . . ?
C40 C39 C38 120.3(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.0(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.7(6) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 121.1(6) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C38 C43 C42 119.8(6) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C48 106.3(5) . . ?
C45 C44 P1 126.3(5) . . ?
C48 C44 P1 127.4(4) . . ?
C45 C44 Fe1 68.8(3) . . ?
C48 C44 Fe1 69.5(3) . . ?
P1 C44 Fe1 123.9(3) . . ?
C46 C45 C44 109.6(5) . . ?
C46 C45 Fe1 71.1(4) . . ?
C44 C45 Fe1 69.9(3) . . ?
C46 C45 H45 125.2 . . ?
C44 C45 H45 125.2 . . ?
Fe1 C45 H45 125.4 . . ?
C45 C46 C47 107.4(5) . . ?
C45 C46 Fe1 68.7(4) . . ?
C47 C46 Fe1 70.3(3) . . ?
C45 C46 H46 126.3 . . ?
C47 C46 H46 126.3 . . ?
Fe1 C46 H46 126.3 . . ?
C48 C47 C46 108.7(5) . . ?
C48 C47 Fe1 68.9(3) . . ?
C46 C47 Fe1 69.4(3) . . ?
C48 C47 H47 125.6 . . ?
C46 C47 H47 125.6 . . ?
Fe1 C47 H47 127.7 . . ?
C47 C48 C44 107.9(5) . . ?
C47 C48 Fe1 70.7(3) . . ?
C44 C48 Fe1 69.3(3) . . ?
C47 C48 H48 126.0 . . ?
C44 C48 H48 126.0 . . ?
Fe1 C48 H48 125.5 . . ?
C53 C49 C50 106.3(5) . . ?
C53 C49 P2 130.9(4) . . ?
C50 C49 P2 122.8(4) . . ?
C53 C49 Fe1 70.0(3) . . ?
C50 C49 Fe1 69.7(3) . . ?
P2 C49 Fe1 125.2(3) . . ?
C51 C50 C49 109.4(5) . . ?
C51 C50 Fe1 71.7(4) . . ?
C49 C50 Fe1 68.2(3) . . ?
C51 C50 H50 125.3 . . ?
C49 C50 H50 125.3 . . ?
Fe1 C50 H50 126.3 . . ?
C50 C51 C52 107.2(5) . . ?
C50 C51 Fe1 67.9(4) . . ?
C52 C51 Fe1 69.2(4) . . ?
C50 C51 H51 126.4 . . ?
C52 C51 H51 126.4 . . ?
Fe1 C51 H51 128.1 . . ?
C53 C52 C51 109.0(5) . . ?
C53 C52 Fe1 68.6(3) . . ?
C51 C52 Fe1 70.4(3) . . ?
C53 C52 H52 125.5 . . ?
C51 C52 H52 125.5 . . ?
Fe1 C52 H52 127.1 . . ?
C52 C53 C49 108.1(5) . . ?
C52 C53 Fe1 70.7(3) . . ?
C49 C53 Fe1 68.1(3) . . ?
C52 C53 H53 126.0 . . ?
C49 C53 H53 126.0 . . ?
Fe1 C53 H53 126.8 . . ?
C9 C14A C16A 109.9(6) . . ?
C9 C14A C15A 115.8(7) . . ?
C16A C14A C15A 108.1(7) . . ?
C9 C14A H14A 107.6 . . ?
C16A C14A H14A 107.6 . . ?
C15A C14A H14A 107.6 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C17A C19B 112.4(10) . . ?
C13 C17A C18A 111.6(11) . . ?
C19B C17A C18A 108.9(11) . . ?
C13 C17A H17A 107.9 . . ?
C19B C17A H17A 107.9 . . ?
C18A C17A H17A 107.9 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17B C19A H19A 109.5 . . ?
C17B C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17B C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C9 C14B C15B 110(2) . . ?
C9 C14B C16B 118(2) . . ?
C15B C14B C16B 111(3) . . ?
C9 C14B H14B 105.8 . . ?
C15B C14B H14B 105.8 . . ?
C16B C14B H14B 105.8 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13 C17B C19A 109.0(14) . . ?
C13 C17B C18B 115.9(16) . . ?
C19A C17B C18B 111.0(15) . . ?
C13 C17B H17B 106.8 . . ?
C19A C17B H17B 106.8 . . ?
C18B C17B H17B 106.8 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17A C19B H19D 109.5 . . ?
C17A C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17A C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pt1 P1 C44 13.4(2) . . . . ?
Cl1 Pt1 P1 C44 -168.0(2) . . . . ?
P2 Pt1 P1 C26 133.6(2) . . . . ?
Cl1 Pt1 P1 C26 -47.8(2) . . . . ?
P2 Pt1 P1 C20 -108.3(2) . . . . ?
Cl1 Pt1 P1 C20 70.3(2) . . . . ?
P2 Pt1 C1 C2 85.1(4) . . . . ?
Cl1 Pt1 C1 C2 -94.0(4) . . . . ?
P2 Pt1 C1 C6 -96.8(5) . . . . ?
Cl1 Pt1 C1 C6 84.1(5) . . . . ?
C1 Pt1 P2 C49 136.1(3) . . . . ?
P1 Pt1 P2 C49 -49.0(2) . . . . ?
C1 Pt1 P2 C32 -100.8(3) . . . . ?
P1 Pt1 P2 C32 74.1(2) . . . . ?
C1 Pt1 P2 C38 17.1(3) . . . . ?
P1 Pt1 P2 C38 -168.0(2) . . . . ?
C6 C1 C2 C3 -1.6(8) . . . . ?
Pt1 C1 C2 C3 176.7(4) . . . . ?
C1 C2 C3 C4 2.1(9) . . . . ?
C2 C3 C4 C5 -2.3(9) . . . . ?
C3 C4 C5 C6 1.9(9) . . . . ?
C4 C5 C6 C1 -1.5(9) . . . . ?
C4 C5 C6 C7 -177.5(5) . . . . ?
C2 C1 C6 C5 1.2(8) . . . . ?
Pt1 C1 C6 C5 -176.9(4) . . . . ?
C2 C1 C6 C7 177.2(5) . . . . ?
Pt1 C1 C6 C7 -0.9(7) . . . . ?
C8 N1 C7 C6 178.7(5) . . . . ?
C5 C6 C7 N1 6.7(8) . . . . ?
C1 C6 C7 N1 -169.4(5) . . . . ?
C7 N1 C8 C9 -99.3(7) . . . . ?
C7 N1 C8 C13 87.3(7) . . . . ?
C13 C8 C9 C10 0.9(10) . . . . ?
N1 C8 C9 C10 -172.3(6) . . . . ?
C13 C8 C9 C14B -164.5(15) . . . . ?
N1 C8 C9 C14B 22.3(17) . . . . ?
C13 C8 C9 C14A 179.1(7) . . . . ?
N1 C8 C9 C14A 5.9(10) . . . . ?
C8 C9 C10 C11 0.6(11) . . . . ?
C14B C9 C10 C11 166.7(16) . . . . ?
C14A C9 C10 C11 -177.6(8) . . . . ?
C9 C10 C11 C12 -1.1(12) . . . . ?
C10 C11 C12 C13 0.1(12) . . . . ?
C11 C12 C13 C8 1.2(11) . . . . ?
C11 C12 C13 C17B -179.6(10) . . . . ?
C11 C12 C13 C17A -179.6(9) . . . . ?
C9 C8 C13 C12 -1.7(10) . . . . ?
N1 C8 C13 C12 171.3(6) . . . . ?
C9 C8 C13 C17B 179.1(10) . . . . ?
N1 C8 C13 C17B -7.9(12) . . . . ?
C9 C8 C13 C17A 179.1(8) . . . . ?
N1 C8 C13 C17A -7.8(11) . . . . ?
C44 P1 C20 C25 -155.9(5) . . . . ?
C26 P1 C20 C25 98.9(5) . . . . ?
Pt1 P1 C20 C25 -23.4(6) . . . . ?
C44 P1 C20 C21 25.5(5) . . . . ?
C26 P1 C20 C21 -79.8(5) . . . . ?
Pt1 P1 C20 C21 157.9(4) . . . . ?
C25 C20 C21 C22 -2.5(9) . . . . ?
P1 C20 C21 C22 176.2(5) . . . . ?
C20 C21 C22 C23 1.4(10) . . . . ?
C21 C22 C23 C24 0.5(12) . . . . ?
C22 C23 C24 C25 -1.3(12) . . . . ?
C23 C24 C25 C20 0.2(11) . . . . ?
C21 C20 C25 C24 1.7(9) . . . . ?
P1 C20 C25 C24 -177.0(5) . . . . ?
C44 P1 C26 C31 -81.8(6) . . . . ?
C20 P1 C26 C31 22.5(6) . . . . ?
Pt1 P1 C26 C31 147.0(5) . . . . ?
C44 P1 C26 C27 94.8(5) . . . . ?
C20 P1 C26 C27 -160.9(5) . . . . ?
Pt1 P1 C26 C27 -36.4(5) . . . . ?
C31 C26 C27 C28 -0.1(9) . . . . ?
P1 C26 C27 C28 -176.8(5) . . . . ?
C26 C27 C28 C29 -0.5(9) . . . . ?
C27 C28 C29 C30 1.2(10) . . . . ?
C28 C29 C30 C31 -1.4(11) . . . . ?
C29 C30 C31 C26 0.8(10) . . . . ?
C27 C26 C31 C30 -0.1(9) . . . . ?
P1 C26 C31 C30 176.5(5) . . . . ?
C49 P2 C32 C37 126.1(5) . . . . ?
C38 P2 C32 C37 -126.3(5) . . . . ?
Pt1 P2 C32 C37 0.3(5) . . . . ?
C49 P2 C32 C33 -54.1(5) . . . . ?
C38 P2 C32 C33 53.5(5) . . . . ?
Pt1 P2 C32 C33 -179.9(4) . . . . ?
C37 C32 C33 C34 -2.1(9) . . . . ?
P2 C32 C33 C34 178.1(4) . . . . ?
C32 C33 C34 C35 2.1(9) . . . . ?
C33 C34 C35 C36 -0.6(10) . . . . ?
C34 C35 C36 C37 -1.1(10) . . . . ?
C33 C32 C37 C36 0.4(9) . . . . ?
P2 C32 C37 C36 -179.8(5) . . . . ?
C35 C36 C37 C32 1.1(9) . . . . ?
C49 P2 C38 C43 148.3(5) . . . . ?
C32 P2 C38 C43 35.5(5) . . . . ?
Pt1 P2 C38 C43 -86.6(5) . . . . ?
C49 P2 C38 C39 -35.4(5) . . . . ?
C32 P2 C38 C39 -148.3(5) . . . . ?
Pt1 P2 C38 C39 89.7(5) . . . . ?
C43 C38 C39 C40 -1.3(9) . . . . ?
P2 C38 C39 C40 -177.7(4) . . . . ?
C38 C39 C40 C41 1.4(9) . . . . ?
C39 C40 C41 C42 -0.4(9) . . . . ?
C40 C41 C42 C43 -0.7(10) . . . . ?
C39 C38 C43 C42 0.2(9) . . . . ?
P2 C38 C43 C42 176.5(5) . . . . ?
C41 C42 C43 C38 0.8(10) . . . . ?
C26 P1 C44 C45 170.8(5) . . . . ?
C20 P1 C44 C45 63.9(5) . . . . ?
Pt1 P1 C44 C45 -64.4(6) . . . . ?
C26 P1 C44 C48 -13.0(6) . . . . ?
C20 P1 C44 C48 -119.9(5) . . . . ?
Pt1 P1 C44 C48 111.9(5) . . . . ?
C26 P1 C44 Fe1 -101.9(4) . . . . ?
C20 P1 C44 Fe1 151.2(3) . . . . ?
Pt1 P1 C44 Fe1 22.9(4) . . . . ?
C49 Fe1 C44 C45 94.9(4) . . . . ?
C50 Fe1 C44 C45 139.7(3) . . . . ?
C53 Fe1 C44 C45 58.3(5) . . . . ?
C48 Fe1 C44 C45 -117.8(5) . . . . ?
C46 Fe1 C44 C45 -36.7(3) . . . . ?
C47 Fe1 C44 C45 -80.1(4) . . . . ?
C51 Fe1 C44 C45 175.6(4) . . . . ?
C49 Fe1 C44 C48 -147.3(3) . . . . ?
C50 Fe1 C44 C48 -102.5(4) . . . . ?
C53 Fe1 C44 C48 176.0(4) . . . . ?
C45 Fe1 C44 C48 117.8(5) . . . . ?
C46 Fe1 C44 C48 81.1(4) . . . . ?
C47 Fe1 C44 C48 37.7(3) . . . . ?
C51 Fe1 C44 C48 -66.6(5) . . . . ?
C49 Fe1 C44 P1 -25.3(4) . . . . ?
C50 Fe1 C44 P1 19.5(4) . . . . ?
C53 Fe1 C44 P1 -62.0(5) . . . . ?
C45 Fe1 C44 P1 -120.3(5) . . . . ?
C48 Fe1 C44 P1 121.9(5) . . . . ?
C46 Fe1 C44 P1 -157.0(4) . . . . ?
C47 Fe1 C44 P1 159.6(4) . . . . ?
C51 Fe1 C44 P1 55.3(5) . . . . ?
C48 C44 C45 C46 0.6(7) . . . . ?
P1 C44 C45 C46 177.4(4) . . . . ?
Fe1 C44 C45 C46 60.2(4) . . . . ?
C48 C44 C45 Fe1 -59.7(4) . . . . ?
P1 C44 C45 Fe1 117.2(5) . . . . ?
C49 Fe1 C45 C46 140.6(3) . . . . ?
C50 Fe1 C45 C46 176.9(3) . . . . ?
C53 Fe1 C45 C46 96.5(4) . . . . ?
C44 Fe1 C45 C46 -120.2(5) . . . . ?
C48 Fe1 C45 C46 -81.5(4) . . . . ?
C52 Fe1 C45 C46 62.1(5) . . . . ?
C47 Fe1 C45 C46 -37.9(3) . . . . ?
C49 Fe1 C45 C44 -99.1(4) . . . . ?
C50 Fe1 C45 C44 -62.9(4) . . . . ?
C53 Fe1 C45 C44 -143.3(3) . . . . ?
C48 Fe1 C45 C44 38.7(3) . . . . ?
C52 Fe1 C45 C44 -177.7(4) . . . . ?
C46 Fe1 C45 C44 120.2(5) . . . . ?
C47 Fe1 C45 C44 82.4(4) . . . . ?
C44 C45 C46 C47 0.4(7) . . . . ?
Fe1 C45 C46 C47 59.9(4) . . . . ?
C44 C45 C46 Fe1 -59.5(4) . . . . ?
C49 Fe1 C46 C45 -58.4(5) . . . . ?
C53 Fe1 C46 C45 -98.0(4) . . . . ?
C44 Fe1 C46 C45 37.7(3) . . . . ?
C48 Fe1 C46 C45 82.1(4) . . . . ?
C52 Fe1 C46 C45 -141.6(3) . . . . ?
C47 Fe1 C46 C45 118.8(5) . . . . ?
C51 Fe1 C46 C45 -177.6(3) . . . . ?
C49 Fe1 C46 C47 -177.1(4) . . . . ?
C53 Fe1 C46 C47 143.2(4) . . . . ?
C45 Fe1 C46 C47 -118.8(5) . . . . ?
C44 Fe1 C46 C47 -81.1(4) . . . . ?
C48 Fe1 C46 C47 -36.7(3) . . . . ?
C52 Fe1 C46 C47 99.6(4) . . . . ?
C51 Fe1 C46 C47 63.7(5) . . . . ?
C45 C46 C47 C48 -1.2(7) . . . . ?
Fe1 C46 C47 C48 57.7(4) . . . . ?
C45 C46 C47 Fe1 -58.9(4) . . . . ?
C50 Fe1 C47 C48 56.8(5) . . . . ?
C53 Fe1 C47 C48 -177.8(4) . . . . ?
C45 Fe1 C47 C48 -83.1(4) . . . . ?
C44 Fe1 C47 C48 -38.4(3) . . . . ?
C52 Fe1 C47 C48 140.9(4) . . . . ?
C46 Fe1 C47 C48 -120.9(5) . . . . ?
C51 Fe1 C47 C48 96.5(4) . . . . ?
C50 Fe1 C47 C46 177.7(4) . . . . ?
C53 Fe1 C47 C46 -57.0(5) . . . . ?
C45 Fe1 C47 C46 37.7(3) . . . . ?
C44 Fe1 C47 C46 82.4(4) . . . . ?
C48 Fe1 C47 C46 120.9(5) . . . . ?
C52 Fe1 C47 C46 -98.2(4) . . . . ?
C51 Fe1 C47 C46 -142.7(4) . . . . ?
C46 C47 C48 C44 1.5(7) . . . . ?
Fe1 C47 C48 C44 59.5(4) . . . . ?
C46 C47 C48 Fe1 -58.0(4) . . . . ?
C45 C44 C48 C47 -1.3(6) . . . . ?
P1 C44 C48 C47 -178.1(4) . . . . ?
Fe1 C44 C48 C47 -60.5(4) . . . . ?
C45 C44 C48 Fe1 59.2(4) . . . . ?
P1 C44 C48 Fe1 -117.6(5) . . . . ?
C49 Fe1 C48 C47 171.7(4) . . . . ?
C50 Fe1 C48 C47 -146.6(4) . . . . ?
C45 Fe1 C48 C47 79.9(4) . . . . ?
C44 Fe1 C48 C47 118.7(5) . . . . ?
C52 Fe1 C48 C47 -63.6(5) . . . . ?
C46 Fe1 C48 C47 36.6(4) . . . . ?
C51 Fe1 C48 C47 -102.5(4) . . . . ?
C49 Fe1 C48 C44 53.0(5) . . . . ?
C50 Fe1 C48 C44 94.6(4) . . . . ?
C45 Fe1 C48 C44 -38.8(3) . . . . ?
C52 Fe1 C48 C44 177.7(4) . . . . ?
C46 Fe1 C48 C44 -82.1(4) . . . . ?
C47 Fe1 C48 C44 -118.7(5) . . . . ?
C51 Fe1 C48 C44 138.8(4) . . . . ?
C32 P2 C49 C53 26.3(6) . . . . ?
C38 P2 C49 C53 -81.9(6) . . . . ?
Pt1 P2 C49 C53 150.4(5) . . . . ?
C32 P2 C49 C50 -154.0(5) . . . . ?
C38 P2 C49 C50 97.7(5) . . . . ?
Pt1 P2 C49 C50 -29.9(5) . . . . ?
C32 P2 C49 Fe1 -67.0(4) . . . . ?
C38 P2 C49 Fe1 -175.2(3) . . . . ?
Pt1 P2 C49 Fe1 57.1(4) . . . . ?
C50 Fe1 C49 C53 116.9(5) . . . . ?
C45 Fe1 C49 C53 -100.1(4) . . . . ?
C44 Fe1 C49 C53 -143.6(3) . . . . ?
C48 Fe1 C49 C53 -177.3(4) . . . . ?
C52 Fe1 C49 C53 37.2(3) . . . . ?
C46 Fe1 C49 C53 -64.9(5) . . . . ?
C51 Fe1 C49 C53 80.4(4) . . . . ?
C53 Fe1 C49 C50 -116.9(5) . . . . ?
C45 Fe1 C49 C50 143.0(3) . . . . ?
C44 Fe1 C49 C50 99.5(3) . . . . ?
C48 Fe1 C49 C50 65.8(5) . . . . ?
C52 Fe1 C49 C50 -79.7(3) . . . . ?
C46 Fe1 C49 C50 178.2(3) . . . . ?
C51 Fe1 C49 C50 -36.5(3) . . . . ?
C50 Fe1 C49 P2 -116.5(5) . . . . ?
C53 Fe1 C49 P2 126.6(5) . . . . ?
C45 Fe1 C49 P2 26.5(4) . . . . ?
C44 Fe1 C49 P2 -17.0(4) . . . . ?
C48 Fe1 C49 P2 -50.8(5) . . . . ?
C52 Fe1 C49 P2 163.8(4) . . . . ?
C46 Fe1 C49 P2 61.6(5) . . . . ?
C51 Fe1 C49 P2 -153.0(4) . . . . ?
C53 C49 C50 C51 -0.7(6) . . . . ?
P2 C49 C50 C51 179.6(4) . . . . ?
Fe1 C49 C50 C51 60.1(4) . . . . ?
C53 C49 C50 Fe1 -60.8(4) . . . . ?
P2 C49 C50 Fe1 119.5(4) . . . . ?
C49 Fe1 C50 C51 -120.5(5) . . . . ?
C53 Fe1 C50 C51 -81.1(4) . . . . ?
C45 Fe1 C50 C51 -177.9(3) . . . . ?
C44 Fe1 C50 C51 143.3(3) . . . . ?
C48 Fe1 C50 C51 98.9(4) . . . . ?
C52 Fe1 C50 C51 -37.3(3) . . . . ?
C47 Fe1 C50 C51 62.8(5) . . . . ?
C53 Fe1 C50 C49 39.4(3) . . . . ?
C45 Fe1 C50 C49 -57.4(4) . . . . ?
C44 Fe1 C50 C49 -96.1(3) . . . . ?
C48 Fe1 C50 C49 -140.5(3) . . . . ?
C52 Fe1 C50 C49 83.3(3) . . . . ?
C47 Fe1 C50 C49 -176.7(4) . . . . ?
C51 Fe1 C50 C49 120.5(5) . . . . ?
C49 C50 C51 C52 0.2(7) . . . . ?
Fe1 C50 C51 C52 58.2(4) . . . . ?
C49 C50 C51 Fe1 -58.0(4) . . . . ?
C49 Fe1 C51 C50 38.0(3) . . . . ?
C53 Fe1 C51 C50 82.8(3) . . . . ?
C44 Fe1 C51 C50 -58.0(5) . . . . ?
C48 Fe1 C51 C50 -99.1(4) . . . . ?
C52 Fe1 C51 C50 119.8(5) . . . . ?
C46 Fe1 C51 C50 176.6(3) . . . . ?
C47 Fe1 C51 C50 -143.5(3) . . . . ?
C49 Fe1 C51 C52 -81.8(4) . . . . ?
C50 Fe1 C51 C52 -119.8(5) . . . . ?
C53 Fe1 C51 C52 -37.0(3) . . . . ?
C44 Fe1 C51 C52 -177.8(4) . . . . ?
C48 Fe1 C51 C52 141.1(4) . . . . ?
C46 Fe1 C51 C52 56.8(5) . . . . ?
C47 Fe1 C51 C52 96.7(4) . . . . ?
C50 C51 C52 C53 0.4(7) . . . . ?
Fe1 C51 C52 C53 57.8(4) . . . . ?
C50 C51 C52 Fe1 -57.3(4) . . . . ?
C49 Fe1 C52 C53 -38.2(3) . . . . ?
C50 Fe1 C52 C53 -83.5(4) . . . . ?
C45 Fe1 C52 C53 54.7(5) . . . . ?
C48 Fe1 C52 C53 176.0(4) . . . . ?
C46 Fe1 C52 C53 92.9(4) . . . . ?
C47 Fe1 C52 C53 136.9(4) . . . . ?
C51 Fe1 C52 C53 -120.8(5) . . . . ?
C49 Fe1 C52 C51 82.6(4) . . . . ?
C50 Fe1 C52 C51 37.3(3) . . . . ?
C53 Fe1 C52 C51 120.8(5) . . . . ?
C45 Fe1 C52 C51 175.5(4) . . . . ?
C48 Fe1 C52 C51 -63.2(5) . . . . ?
C46 Fe1 C52 C51 -146.3(3) . . . . ?
C47 Fe1 C52 C51 -102.3(4) . . . . ?
C51 C52 C53 C49 -0.9(7) . . . . ?
Fe1 C52 C53 C49 58.0(4) . . . . ?
C51 C52 C53 Fe1 -58.9(4) . . . . ?
C50 C49 C53 C52 1.0(6) . . . . ?
P2 C49 C53 C52 -179.3(4) . . . . ?
Fe1 C49 C53 C52 -59.6(4) . . . . ?
C50 C49 C53 Fe1 60.6(4) . . . . ?
P2 C49 C53 Fe1 -119.7(5) . . . . ?
C49 Fe1 C53 C52 119.7(5) . . . . ?
C50 Fe1 C53 C52 80.0(4) . . . . ?
C45 Fe1 C53 C52 -145.9(4) . . . . ?
C44 Fe1 C53 C52 177.6(4) . . . . ?
C46 Fe1 C53 C52 -103.2(4) . . . . ?
C47 Fe1 C53 C52 -68.2(5) . . . . ?
C51 Fe1 C53 C52 36.6(4) . . . . ?
C50 Fe1 C53 C49 -39.7(3) . . . . ?
C45 Fe1 C53 C49 94.5(4) . . . . ?
C44 Fe1 C53 C49 58.0(5) . . . . ?
C52 Fe1 C53 C49 -119.7(5) . . . . ?
C46 Fe1 C53 C49 137.1(4) . . . . ?
C47 Fe1 C53 C49 172.1(4) . . . . ?
C51 Fe1 C53 C49 -83.0(4) . . . . ?
C10 C9 C14A C16A -97.7(9) . . . . ?
C8 C9 C14A C16A 84.1(9) . . . . ?
C14B C9 C14A C16A -20(7) . . . . ?
C10 C9 C14A C15A 25.1(12) . . . . ?
C8 C9 C14A C15A -153.1(8) . . . . ?
C14B C9 C14A C15A 103(8) . . . . ?
C12 C13 C17A C19B -66.1(15) . . . . ?
C8 C13 C17A C19B 113.0(14) . . . . ?
C17B C13 C17A C19B 120(100) . . . . ?
C12 C13 C17A C18A 56.6(15) . . . . ?
C8 C13 C17A C18A -124.3(12) . . . . ?
C17B C13 C17A C18A -118(100) . . . . ?
C10 C9 C14B C15B 80(3) . . . . ?
C8 C9 C14B C15B -115(3) . . . . ?
C14A C9 C14B C15B -31(6) . . . . ?
C10 C9 C14B C16B -48(3) . . . . ?
C8 C9 C14B C16B 117(3) . . . . ?
C14A C9 C14B C16B -159(10) . . . . ?
C12 C13 C17B C19A -99.8(19) . . . . ?
C8 C13 C17B C19A 79.4(17) . . . . ?
C17A C13 C17B C19A -94(100) . . . . ?
C12 C13 C17B C18B 26(2) . . . . ?
C8 C13 C17B C18B -154.5(14) . . . . ?
C17A C13 C17B C18B 32(100) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.156

#======================================================================
_iucr_refine_instruction_details 
;
TITL FZ_P24 in P2(1)/c
CELL 0.71073 11.8273 21.1198 18.5361 90.000 103.533 90.000
ZERR 4.0000 0.0023 0.0040 0.0035 0.000 0.003 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N P CL FE PT
UNIT 212 200 4 8 4 4 4
MERG 2
FMAP 2
GRID
PLAN 5
TEMP -168
SIZE 0.06 0.082 0.196
DFIX 1.54 0.002 C14A C16A
DFIX 1.54 0.002 C14B C16B
DFIX 1.54 0.002 C14A C15A
DFIX 1.54 0.002 C14B C15B
DFIX 1.458 0.002 C9 C14A
DFIX 1.458 0.002 C9 C14B
DFIX 1.54 0.002 C17A C18A
DFIX 1.54 0.002 C17B C18B
DFIX 1.54 0.002 C17A C19A
DFIX 1.54 0.002 C17B C19B
DFIX 1.458 0.002 C13 C17B
DFIX 1.458 0.002 C13 C17A
OMIT  3 21 9
OMIT  3 22 1
OMIT  9 8 15
EADP C14A C14B
EADP C17A C17B
EADP C15A C15B
EADP C16A C16B
EADP C18A C18B
EADP C19A C19B
ISOR 0.01 0.015 C18A C18B
ISOR 0.01 0.015 C19A C19B
ISOR 0.01 0.015 C1
CONF
BOND $H
HTAB
L.S. 20
ACTA 52
WGHT    0.032000
FVAR       0.05203   0.57588   0.78519
PT1   7    0.337846    0.291360    0.768911    11.00000    0.01567    0.05056 =
         0.01248   -0.00139   -0.00217    0.00459
FE1   6    0.132869    0.315549    0.926542    11.00000    0.01666    0.04594 =
         0.01862   -0.00378   -0.00007    0.00083
CL1   5    0.294042    0.269839    0.640905    11.00000    0.02553    0.07744 =
         0.01415   -0.00648   -0.00008   -0.00038
P1    4    0.161170    0.240741    0.770083    11.00000    0.01769    0.05264 =
         0.01668   -0.00533   -0.00342    0.00237
N1    3    0.423244    0.484424    0.681651    11.00000    0.02169    0.05652 =
         0.02795   -0.00020    0.00376    0.00625
C1    1    0.493049    0.325380    0.754978    11.00000    0.02542    0.05265 =
         0.00733   -0.00385   -0.00489    0.00750
P2    4    0.398204    0.314144    0.889358    11.00000    0.01682    0.04518 =
         0.01322   -0.00008   -0.00144    0.00218
C2    1    0.587606    0.284056    0.767846    11.00000    0.01563    0.06184 =
         0.02108    0.00006    0.00126    0.00741
AFIX  43
H2    2    0.578039    0.242496    0.785105    11.00000   -1.20000
AFIX   0
C3    1    0.694458    0.301329    0.756431    11.00000    0.01590    0.06385 =
         0.03986   -0.01290   -0.00083    0.01159
AFIX  43
H3    2    0.755969    0.271325    0.764230    11.00000   -1.20000
AFIX   0
C4    1    0.712603    0.361961    0.733736    11.00000    0.01884    0.06140 =
         0.02978   -0.00896    0.00198   -0.00039
AFIX  43
H4    2    0.786940    0.374412    0.727549    11.00000   -1.20000
AFIX   0
C5    1    0.621344    0.404075    0.720218    11.00000    0.01695    0.06476 =
         0.02470   -0.01549    0.00239   -0.00663
AFIX  43
H5    2    0.632281    0.445511    0.703098    11.00000   -1.20000
AFIX   0
C6    1    0.512603    0.386599    0.731385    11.00000    0.01742    0.06304 =
         0.01350   -0.00481   -0.00104    0.00324
C7    1    0.414949    0.432196    0.713326    11.00000    0.02484    0.05655 =
         0.01607   -0.00206   -0.00174    0.01035
AFIX  43
H7    2    0.343800    0.421873    0.725946    11.00000   -1.20000
AFIX   0
C8    1    0.324365    0.526138    0.664131    11.00000    0.02090    0.05071 =
         0.02827    0.00077    0.00355    0.00270
C9    1    0.256102    0.525472    0.590315    11.00000    0.02644    0.05876 =
         0.02455   -0.00058    0.00045    0.00129
C10   1    0.169968    0.571554    0.572526    11.00000    0.03782    0.07880 =
         0.02871    0.00583    0.00243    0.01577
AFIX  43
H10   2    0.122187    0.572099    0.523586    11.00000   -1.20000
AFIX   0
C11   1    0.150247    0.616630    0.622375    11.00000    0.06252    0.07755 =
         0.03339   -0.00173    0.00649    0.03233
AFIX  43
H11   2    0.091408    0.647804    0.607863    11.00000   -1.20000
AFIX   0
C12   1    0.217925    0.615001    0.693148    11.00000    0.05151    0.05793 =
         0.02896   -0.00379    0.00503    0.01601
AFIX  43
H12   2    0.204232    0.645912    0.727355    11.00000   -1.20000
AFIX   0
C13   1    0.305853    0.570675    0.718121    11.00000    0.03564    0.04913 =
         0.01919    0.00345    0.00234    0.00436
C20   1    0.160449    0.155336    0.755560    11.00000    0.02826    0.05614 =
         0.02349   -0.00504   -0.00871    0.00922
C21   1    0.080351    0.117001    0.779401    11.00000    0.04076    0.05288 =
         0.04918   -0.00877   -0.00284    0.00046
AFIX  43
H21   2    0.028834    0.135129    0.806041    11.00000   -1.20000
AFIX   0
C22   1    0.075439    0.053138    0.764609    11.00000    0.04798    0.06212 =
         0.05289   -0.00267   -0.00946   -0.00513
AFIX  43
H22   2    0.019579    0.027324    0.779950    11.00000   -1.20000
AFIX   0
C23   1    0.152196    0.026767    0.727324    11.00000    0.06899    0.05915 =
         0.05462   -0.01831   -0.01570    0.02127
AFIX  43
H23   2    0.148183   -0.017312    0.716814    11.00000   -1.20000
AFIX   0
C24   1    0.233991    0.062973    0.705220    11.00000    0.07198    0.07058 =
         0.04172   -0.00593    0.00829    0.03140
AFIX  43
H24   2    0.287541    0.044304    0.680495    11.00000   -1.20000
AFIX   0
C25   1    0.237069    0.127017    0.719557    11.00000    0.04193    0.05424 =
         0.03520   -0.01067    0.00229    0.01453
AFIX  43
H25   2    0.293490    0.152429    0.704248    11.00000   -1.20000
AFIX   0
C26   1    0.043019    0.269428    0.695839    11.00000    0.01613    0.06558 =
         0.02067   -0.01634   -0.00239    0.00355
C27   1    0.040575    0.333631    0.676327    11.00000    0.02260    0.05748 =
         0.01939    0.00392    0.00030    0.00278
AFIX  43
H27   2    0.102339    0.360588    0.700220    11.00000   -1.20000
AFIX   0
C28   1   -0.050759    0.358451    0.622595    11.00000    0.02896    0.06976 =
         0.02789    0.00617   -0.00084    0.01194
AFIX  43
H28   2   -0.051791    0.402103    0.610091    11.00000   -1.20000
AFIX   0
C29   1   -0.141078    0.318633    0.587114    11.00000    0.02285    0.09521 =
         0.02068    0.00149   -0.00261    0.01341
AFIX  43
H29   2   -0.203202    0.334944    0.549622    11.00000   -1.20000
AFIX   0
C30   1   -0.139818    0.256439    0.606402    11.00000    0.02247    0.09981 =
         0.02796   -0.00312   -0.00084   -0.00742
AFIX  43
H30   2   -0.202473    0.229937    0.582757    11.00000   -1.20000
AFIX   0
C31   1   -0.048874    0.230713    0.659974    11.00000    0.02313    0.06645 =
         0.02471   -0.00803   -0.00522    0.00173
AFIX  43
H31   2   -0.049275    0.187022    0.672103    11.00000   -1.20000
AFIX   0
C32   1    0.449644    0.243326    0.942698    11.00000    0.01513    0.05330 =
         0.01992   -0.00138    0.00015    0.00444
C33   1    0.491598    0.246187    1.019629    11.00000    0.02519    0.05221 =
         0.01811    0.00257   -0.00213    0.00683
AFIX  43
H33   2    0.495894    0.285546    1.044936    11.00000   -1.20000
AFIX   0
C34   1    0.526816    0.190866    1.058456    11.00000    0.02373    0.07043 =
         0.02396    0.02047    0.00133    0.01453
AFIX  43
H34   2    0.552931    0.192227    1.110954    11.00000   -1.20000
AFIX   0
C35   1    0.524521    0.134098    1.022157    11.00000    0.03045    0.05507 =
         0.04435    0.02087    0.00960    0.01327
AFIX  43
H35   2    0.549746    0.096736    1.049792    11.00000   -1.20000
AFIX   0
C36   1    0.485981    0.130583    0.945907    11.00000    0.03443    0.04534 =
         0.04032    0.00409    0.01077    0.00369
AFIX  43
H36   2    0.485749    0.091298    0.920909    11.00000   -1.20000
AFIX   0
C37   1    0.447449    0.185651    0.906283    11.00000    0.02029    0.05594 =
         0.02278    0.00592    0.00054    0.00830
AFIX  43
H37   2    0.419446    0.183743    0.853933    11.00000   -1.20000
AFIX   0
C38   1    0.521116    0.368823    0.917195    11.00000    0.01866    0.05347 =
         0.01091   -0.00003   -0.00117    0.00269
C39   1    0.500210    0.433574    0.919439    11.00000    0.02240    0.04960 =
         0.02140    0.00109    0.00191    0.00107
AFIX  43
H39   2    0.422548    0.448910    0.908369    11.00000   -1.20000
AFIX   0
C40   1    0.591854    0.475581    0.937679    11.00000    0.03163    0.04055 =
         0.02045    0.00220    0.00535    0.00034
AFIX  43
H40   2    0.577167    0.519650    0.940221    11.00000   -1.20000
AFIX   0
C41   1    0.705256    0.453519    0.952286    11.00000    0.02599    0.04016 =
         0.03436   -0.00405    0.00065   -0.01024
AFIX  43
H41   2    0.768451    0.482386    0.964550    11.00000   -1.20000
AFIX   0
C42   1    0.725668    0.390351    0.948986    11.00000    0.01548    0.04991 =
         0.04149   -0.00779   -0.00301   -0.00448
AFIX  43
H42   2    0.803531    0.375429    0.958492    11.00000   -1.20000
AFIX   0
C43   1    0.634815    0.347406    0.931993    11.00000    0.02232    0.04286 =
         0.03544   -0.00709    0.00448    0.00159
AFIX  43
H43   2    0.650493    0.303370    0.930498    11.00000   -1.20000
AFIX   0
C44   1    0.097883    0.245319    0.849269    11.00000    0.02072    0.03788 =
         0.02575    0.00125   -0.00126   -0.00328
C45   1    0.146545    0.220375    0.921610    11.00000    0.02412    0.04257 =
         0.01929    0.00189   -0.00216   -0.00008
AFIX  43
H45   2    0.216979    0.197026    0.935253    11.00000   -1.20000
AFIX   0
C46   1    0.074610    0.235603    0.969223    11.00000    0.02571    0.04313 =
         0.02590   -0.00076   -0.00220   -0.00452
AFIX  43
H46   2    0.087631    0.224759    1.020247    11.00000   -1.20000
AFIX   0
C47   1   -0.021305    0.270196    0.927342    11.00000    0.01489    0.05720 =
         0.03185   -0.00384    0.00361   -0.00387
AFIX  43
H47   2   -0.084620    0.285958    0.945483    11.00000   -1.20000
AFIX   0
C48   1   -0.007119    0.277360    0.854040    11.00000    0.01928    0.04007 =
         0.02480   -0.00182   -0.00349    0.00181
AFIX  43
H48   2   -0.058091    0.299466    0.814927    11.00000   -1.20000
AFIX   0
C49   1    0.289269    0.351560    0.928020    11.00000    0.01613    0.04249 =
         0.01975   -0.00224    0.00020   -0.00206
C50   1    0.199364    0.391369    0.885146    11.00000    0.02209    0.04615 =
         0.01563   -0.00586   -0.00243   -0.00205
AFIX  43
H50   2    0.190070    0.401403    0.834132    11.00000   -1.20000
AFIX   0
C51   1    0.127318    0.413119    0.930678    11.00000    0.01946    0.04883 =
         0.03290   -0.00632    0.00244    0.00174
AFIX  43
H51   2    0.061507    0.439979    0.916024    11.00000   -1.20000
AFIX   0
C52   1    0.171408    0.387413    1.002513    11.00000    0.03320    0.04856 =
         0.02496   -0.00336    0.01107   -0.00269
AFIX  43
H52   2    0.139376    0.394049    1.044363    11.00000   -1.20000
AFIX   0
C53   1    0.270885    0.350260    1.001763    11.00000    0.02095    0.04820 =
         0.01351   -0.00260   -0.00133   -0.00381
AFIX  43
H53   2    0.317299    0.328319    1.042937    11.00000   -1.20000
PART 1
AFIX   0
C14A  1    0.278406    0.479792    0.536152    31.00000    0.03406    0.06859 =
         0.02250   -0.00179    0.00352    0.01171
AFIX  13
H14A  2    0.363965    0.471345    0.548086    31.00000   -1.20000
AFIX   0
C15A  1    0.242293    0.500632    0.454393    31.00000    0.04780    0.07701 =
         0.02357   -0.00139    0.00899    0.00068
AFIX  33
H15A  2    0.261234    0.467031    0.422704    31.00000   -1.50000
H15B  2    0.284250    0.539355    0.447575    31.00000   -1.50000
H15C  2    0.158407    0.508777    0.440854    31.00000   -1.50000
AFIX   0
C16A  1    0.216778    0.416835    0.543939    31.00000    0.07835    0.07229 =
         0.03624   -0.00772    0.00573    0.00349
AFIX  33
H16A  2    0.232434    0.386351    0.507618    31.00000   -1.50000
H16B  2    0.132793    0.424053    0.535022    31.00000   -1.50000
H16C  2    0.245870    0.400018    0.594135    31.00000   -1.50000
AFIX   0
C17A  1    0.375899    0.570164    0.794301    21.00000    0.04000    0.04813 =
         0.02210   -0.00440    0.00235    0.00281
AFIX  13
H17A  2    0.427769    0.532190    0.800298    21.00000   -1.20000
AFIX   0
C18A  1    0.299450    0.564780    0.850781    21.00000    0.05371    0.06085 =
         0.03768    0.01095    0.00853    0.01604
AFIX  33
H18A  2    0.349150    0.562830    0.901093    21.00000   -1.50000
H18B  2    0.252151    0.526265    0.840814    21.00000   -1.50000
H18C  2    0.248378    0.601819    0.846393    21.00000   -1.50000
PART 2
AFIX   0
C19A  1    0.493701    0.601969    0.796176   -21.00000    0.05907    0.06831 =
         0.05632    0.01356   -0.00135   -0.01096
AFIX  33
H19A  2    0.541005    0.602170    0.847217   -21.00000   -1.50000
H19B  2    0.480305    0.645618    0.778276   -21.00000   -1.50000
H19C  2    0.534595    0.578591    0.764306   -21.00000   -1.50000
AFIX   0
C14B  1    0.253185    0.472322    0.539664   -31.00000    0.03406    0.06859 =
         0.02250   -0.00179    0.00352    0.01171
AFIX  13
H14B  2    0.308427    0.440183    0.567791   -31.00000   -1.20000
AFIX   0
C15B  1    0.303336    0.492058    0.473478   -31.00000    0.04780    0.07701 =
         0.02357   -0.00139    0.00899    0.00068
AFIX  33
H15D  2    0.303366    0.455510    0.440908   -31.00000   -1.50000
H15E  2    0.383143    0.507353    0.491748   -31.00000   -1.50000
H15F  2    0.255413    0.525872    0.445656   -31.00000   -1.50000
AFIX   0
C16B  1    0.136549    0.437524    0.512480   -31.00000    0.07835    0.07229 =
         0.03624   -0.00772    0.00573    0.00349
AFIX  33
H16D  2    0.146117    0.403188    0.478845   -31.00000   -1.50000
H16E  2    0.077717    0.467361    0.486161   -31.00000   -1.50000
H16F  2    0.111593    0.419879    0.555136   -31.00000   -1.50000
AFIX   0
C17B  1    0.376205    0.569813    0.794179   -21.00000    0.04000    0.04813 =
         0.02210   -0.00440    0.00235    0.00281
AFIX  13
H17B  2    0.393236    0.524386    0.807670   -21.00000   -1.20000
AFIX   0
C18B  1    0.318761    0.598004    0.853407   -21.00000    0.05371    0.06085 =
         0.03768    0.01095    0.00853    0.01604
AFIX  33
H18D  2    0.373764    0.596473    0.901967   -21.00000   -1.50000
H18E  2    0.249208    0.573412    0.855207   -21.00000   -1.50000
H18F  2    0.296747    0.642070    0.840747   -21.00000   -1.50000
PART 1
AFIX   0
C19B  1    0.453238    0.629155    0.812653    21.00000    0.05907    0.06831 =
         0.05632    0.01356   -0.00135   -0.01096
AFIX  33
H19D  2    0.499631    0.626263    0.863807    21.00000   -1.50000
H19E  2    0.404253    0.667089    0.807266    21.00000   -1.50000
H19F  2    0.505176    0.631752    0.778595    21.00000   -1.50000
HKLF 4
 
REM  FZ_P24 in P2(1)/c
REM R1 =  0.0477 for   6699 Fo > 4sig(Fo)  and  0.0933 for all  10803 data
REM    552 parameters refined using     42 restraints
 
END  
     
WGHT      0.0320      0.0000 
REM Highest difference peak  1.239,  deepest hole -1.556,  1-sigma level  0.156
Q1    1   0.2893  0.2963  0.7869  11.00000  0.05    1.24
Q2    1   0.4239  0.2930  0.7298  11.00000  0.05    1.02
Q3    1   0.0978  0.3187  0.9530  11.00000  0.05    0.83
Q4    1   0.3795  0.2616  0.7806  11.00000  0.05    0.83
Q5    1   0.2118  0.2820  0.7731  11.00000  0.05    0.78
;
#======================================================================

_database_code_depnum_ccdc_archive 'CCDC 928870'
#######################################################################
#
#                 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_3b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            3b
_chemical_melting_point          322
_chemical_formula_moiety         'C48 H52 Cl N O P2 Pt'
_chemical_formula_sum            'C48 H52 Cl N O P2 Pt'
_chemical_formula_weight         951.39

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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.8055(5)
_cell_length_b                   39.311(2)
_cell_length_c                   11.2304(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2840(10)
_cell_angle_gamma                90.00
_cell_volume                     4245.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    92919
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      28.85

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    3.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7223
_exptl_absorpt_correction_T_max  0.7927
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            92919
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.85
_reflns_number_total             11079
_reflns_number_gt                9029
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2001)'

_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)+(0.0128P)²+4.0739P] 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         11079
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Pt1 Pt 0.330085(10) 0.082030(3) 0.130983(9) 0.01880(3) Uani 1 1 d . . .
Cl1 Cl 0.47688(7) 0.08152(2) 0.32437(6) 0.02908(14) Uani 1 1 d . . .
P1 P 0.19051(7) 0.08142(2) -0.05023(6) 0.02211(14) Uani 1 1 d . . .
P2 P 0.15359(7) 0.054713(18) 0.20281(6) 0.02183(15) Uani 1 1 d . . .
O1 O 0.6699(4) 0.14051(11) -0.3808(4) 0.1099(14) Uani 1 1 d . . .
N1 N 0.4830(3) 0.19186(6) 0.1517(2) 0.0289(5) Uani 1 1 d . . .
C1 C 0.4908(3) 0.10313(7) 0.0601(2) 0.0196(5) Uani 1 1 d . . .
C2 C 0.5565(3) 0.08392(8) -0.0173(2) 0.0250(6) Uani 1 1 d . . .
H2 H 0.5264 0.0612 -0.0358 0.030 Uiso 1 1 calc R . .
C3 C 0.6637(3) 0.09675(8) -0.0679(3) 0.0306(7) Uani 1 1 d . . .
H3 H 0.7065 0.0828 -0.1192 0.037 Uiso 1 1 calc R . .
C4 C 0.7087(3) 0.12988(9) -0.0440(3) 0.0351(7) Uani 1 1 d . . .
H4 H 0.7817 0.1388 -0.0790 0.042 Uiso 1 1 calc R . .
C5 C 0.6464(3) 0.14969(8) 0.0310(3) 0.0294(6) Uani 1 1 d . . .
H5 H 0.6770 0.1724 0.0477 0.035 Uiso 1 1 calc R . .
C6 C 0.5385(3) 0.13684(7) 0.0830(2) 0.0221(6) Uani 1 1 d . . .
C7 C 0.4740(3) 0.15974(7) 0.1598(2) 0.0255(6) Uani 1 1 d . . .
H7 H 0.4245 0.1503 0.2166 0.031 Uiso 1 1 calc R . .
C8 C 0.4269(3) 0.21223(7) 0.2355(3) 0.0316(7) Uani 1 1 d . . .
C9 C 0.5232(4) 0.23344(8) 0.3114(3) 0.0401(8) Uani 1 1 d . . .
C10 C 0.4747(4) 0.25233(9) 0.3990(3) 0.0506(9) Uani 1 1 d . . .
H10 H 0.5377 0.2664 0.4526 0.061 Uiso 1 1 calc R . .
C11 C 0.3378(4) 0.25113(10) 0.4098(3) 0.0531(10) Uani 1 1 d . . .
H11 H 0.3079 0.2634 0.4730 0.064 Uiso 1 1 calc R . .
C12 C 0.2433(4) 0.23215(9) 0.3288(3) 0.0441(8) Uani 1 1 d . . .
H12 H 0.1480 0.2324 0.3349 0.053 Uiso 1 1 calc R . .
C13 C 0.2851(3) 0.21271(8) 0.2384(3) 0.0315(7) Uani 1 1 d . . .
C14 C 0.6744(4) 0.23468(10) 0.2991(4) 0.0531(10) Uani 1 1 d . . .
H14 H 0.6774 0.2261 0.2157 0.064 Uiso 1 1 calc R . .
C15 C 0.7351(6) 0.27003(14) 0.3073(6) 0.114(2) Uani 1 1 d . . .
H15A H 0.7430 0.2786 0.3903 0.171 Uiso 1 1 calc R . .
H15B H 0.6743 0.2851 0.2508 0.171 Uiso 1 1 calc R . .
H15C H 0.8275 0.2694 0.2863 0.171 Uiso 1 1 calc R . .
C16 C 0.7617(5) 0.21103(19) 0.3857(7) 0.135(3) Uani 1 1 d . . .
H16A H 0.7688 0.2195 0.4687 0.203 Uiso 1 1 calc R . .
H16B H 0.8548 0.2096 0.3664 0.203 Uiso 1 1 calc R . .
H16C H 0.7189 0.1884 0.3789 0.203 Uiso 1 1 calc R . .
C17 C 0.1764(3) 0.19404(8) 0.1461(3) 0.0353(7) Uani 1 1 d . . .
H17 H 0.2236 0.1855 0.0807 0.042 Uiso 1 1 calc R . .
C18 C 0.0585(4) 0.21768(10) 0.0862(4) 0.0534(10) Uani 1 1 d . . .
H18A H 0.0031 0.2244 0.1462 0.080 Uiso 1 1 calc R . .
H18B H -0.0010 0.2058 0.0188 0.080 Uiso 1 1 calc R . .
H18C H 0.0979 0.2380 0.0554 0.080 Uiso 1 1 calc R . .
C19 C 0.1160(4) 0.16327(9) 0.2006(4) 0.0543(10) Uani 1 1 d . . .
H19A H 0.1903 0.1468 0.2294 0.081 Uiso 1 1 calc R . .
H19B H 0.0446 0.1526 0.1386 0.081 Uiso 1 1 calc R . .
H19C H 0.0744 0.1706 0.2689 0.081 Uiso 1 1 calc R . .
C20 C 0.1543(3) 0.12025(7) -0.1405(2) 0.0261(6) Uani 1 1 d . . .
C21 C 0.2605(4) 0.14249(8) -0.1510(3) 0.0392(8) Uani 1 1 d . . .
H21 H 0.3535 0.1372 -0.1130 0.047 Uiso 1 1 calc R . .
C22 C 0.2325(4) 0.17232(9) -0.2166(3) 0.0487(10) Uani 1 1 d . . .
H22 H 0.3062 0.1873 -0.2242 0.058 Uiso 1 1 calc R . .
C23 C 0.0987(4) 0.18025(9) -0.2704(3) 0.0492(10) Uani 1 1 d . . .
H23 H 0.0796 0.2010 -0.3136 0.059 Uiso 1 1 calc R . .
C24 C -0.0076(4) 0.15838(9) -0.2623(3) 0.0448(9) Uani 1 1 d . . .
H24 H -0.1001 0.1639 -0.3005 0.054 Uiso 1 1 calc R . .
C25 C 0.0195(3) 0.12821(9) -0.1986(3) 0.0356(7) Uani 1 1 d . . .
H25 H -0.0543 0.1129 -0.1944 0.043 Uiso 1 1 calc R . .
C26 C 0.2412(3) 0.04937(7) -0.1504(2) 0.0219(6) Uani 1 1 d . . .
C27 C 0.2228(3) 0.05431(8) -0.2752(2) 0.0276(6) Uani 1 1 d . . .
H27 H 0.1861 0.0752 -0.3100 0.033 Uiso 1 1 calc R . .
C28 C 0.2580(3) 0.02874(8) -0.3492(3) 0.0325(7) Uani 1 1 d . . .
H28 H 0.2454 0.0323 -0.4343 0.039 Uiso 1 1 calc R . .
C29 C 0.3110(3) -0.00165(8) -0.2998(3) 0.0325(7) Uani 1 1 d . . .
H29 H 0.3338 -0.0191 -0.3511 0.039 Uiso 1 1 calc R . .
C30 C 0.3312(3) -0.00696(8) -0.1754(3) 0.0309(7) Uani 1 1 d . . .
H30 H 0.3680 -0.0279 -0.1413 0.037 Uiso 1 1 calc R . .
C31 C 0.2970(3) 0.01863(7) -0.1012(3) 0.0280(6) Uani 1 1 d . . .
H31 H 0.3118 0.0152 -0.0159 0.034 Uiso 1 1 calc R . .
C32 C 0.0170(3) 0.06745(8) -0.0308(2) 0.0279(6) Uani 1 1 d . . .
H32A H -0.0356 0.0871 -0.0081 0.034 Uiso 1 1 calc R . .
H32B H -0.0351 0.0581 -0.1083 0.034 Uiso 1 1 calc R . .
C33 C 0.0315(3) 0.04050(8) 0.0673(2) 0.0276(6) Uani 1 1 d . . .
H33A H 0.0655 0.0191 0.0371 0.033 Uiso 1 1 calc R . .
H33B H -0.0604 0.0360 0.0881 0.033 Uiso 1 1 calc R . .
C34 C 0.1940(3) 0.01530(7) 0.2863(2) 0.0247(6) Uani 1 1 d . . .
C35 C 0.3229(3) 0.00028(9) 0.2924(3) 0.0450(9) Uani 1 1 d . . .
H35 H 0.3916 0.0113 0.2574 0.054 Uiso 1 1 calc R . .
C36 C 0.3517(4) -0.03091(9) 0.3496(4) 0.0579(11) Uani 1 1 d . . .
H36 H 0.4403 -0.0411 0.3532 0.069 Uiso 1 1 calc R . .
C37 C 0.2535(4) -0.04727(8) 0.4010(3) 0.0420(8) Uani 1 1 d . . .
H37 H 0.2741 -0.0686 0.4399 0.050 Uiso 1 1 calc R . .
C38 C 0.1253(3) -0.03254(8) 0.3958(3) 0.0345(7) Uani 1 1 d . . .
H38 H 0.0573 -0.0437 0.4313 0.041 Uiso 1 1 calc R . .
C39 C 0.0950(3) -0.00128(8) 0.3385(3) 0.0315(7) Uani 1 1 d . . .
H39 H 0.0062 0.0088 0.3351 0.038 Uiso 1 1 calc R . .
C40 C 0.0534(3) 0.07925(7) 0.2920(2) 0.0231(5) Uani 1 1 d . . .
C41 C -0.0889(3) 0.08465(8) 0.2585(3) 0.0318(6) Uani 1 1 d . . .
H41 H -0.1390 0.0750 0.1853 0.038 Uiso 1 1 calc R . .
C42 C -0.1583(3) 0.10402(9) 0.3308(3) 0.0363(7) Uani 1 1 d . . .
H42 H -0.2557 0.1075 0.3072 0.044 Uiso 1 1 calc R . .
C43 C -0.0863(3) 0.11823(8) 0.4370(3) 0.0335(7) Uani 1 1 d . . .
H43 H -0.1342 0.1314 0.4868 0.040 Uiso 1 1 calc R . .
C44 C 0.0558(3) 0.11328(8) 0.4709(3) 0.0322(7) Uani 1 1 d . . .
H44 H 0.1056 0.1231 0.5439 0.039 Uiso 1 1 calc R . .
C45 C 0.1255(3) 0.09404(7) 0.3985(2) 0.0264(6) Uani 1 1 d . . .
H45 H 0.2232 0.0909 0.4217 0.032 Uiso 1 1 calc R . .
C46 C 0.4604(8) 0.16819(18) -0.4765(7) 0.159(3) Uani 1 1 d . . .
H46A H 0.4631 0.1890 -0.4279 0.239 Uiso 1 1 calc R . .
H46B H 0.3641 0.1602 -0.4994 0.239 Uiso 1 1 calc R . .
H46C H 0.4970 0.1730 -0.5499 0.239 Uiso 1 1 calc R . .
C47 C 0.5464(5) 0.14158(12) -0.4042(4) 0.0618(11) Uani 1 1 d . . .
C48 C 0.4627(4) 0.11314(11) -0.3706(4) 0.0607(11) Uani 1 1 d . . .
H48A H 0.4378 0.0976 -0.4397 0.091 Uiso 1 1 calc R . .
H48B H 0.3778 0.1221 -0.3485 0.091 Uiso 1 1 calc R . .
H48C H 0.5170 0.1008 -0.3014 0.091 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.073(3) . ?
Pt1 P1 2.2193(7) . ?
Pt1 P2 2.3120(7) . ?
Pt1 Cl1 2.3592(6) . ?
P1 C26 1.822(3) . ?
P1 C20 1.829(3) . ?
P1 C32 1.841(3) . ?
P2 C40 1.812(3) . ?
P2 C34 1.814(3) . ?
P2 C33 1.830(3) . ?
O1 C47 1.188(5) . ?
N1 C7 1.271(4) . ?
N1 C8 1.425(4) . ?
C1 C2 1.400(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.472(4) . ?
C7 H7 0.9500 . ?
C8 C13 1.398(4) . ?
C8 C9 1.413(4) . ?
C9 C10 1.389(5) . ?
C9 C14 1.516(5) . ?
C10 C11 1.372(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 C17 1.522(4) . ?
C14 C16 1.489(6) . ?
C14 C15 1.508(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.527(5) . ?
C17 C18 1.532(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.383(4) . ?
C20 C25 1.390(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.391(4) . ?
C26 C31 1.395(4) . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.516(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.384(4) . ?
C34 C39 1.391(4) . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.388(4) . ?
C40 C45 1.392(4) . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.482(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.479(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 P1 91.78(7) . . ?
C1 Pt1 P2 175.69(8) . . ?
P1 Pt1 P2 86.88(3) . . ?
C1 Pt1 Cl1 89.09(7) . . ?
P1 Pt1 Cl1 178.80(3) . . ?
P2 Pt1 Cl1 92.20(2) . . ?
C26 P1 C20 106.36(12) . . ?
C26 P1 C32 103.70(13) . . ?
C20 P1 C32 103.35(14) . . ?
C26 P1 Pt1 112.34(9) . . ?
C20 P1 Pt1 121.16(9) . . ?
C32 P1 Pt1 108.25(9) . . ?
C40 P2 C34 104.84(13) . . ?
C40 P2 C33 106.57(13) . . ?
C34 P2 C33 102.14(13) . . ?
C40 P2 Pt1 117.99(9) . . ?
C34 P2 Pt1 118.31(10) . . ?
C33 P2 Pt1 105.32(10) . . ?
C7 N1 C8 118.1(3) . . ?
C2 C1 C6 116.3(2) . . ?
C2 C1 Pt1 119.9(2) . . ?
C6 C1 Pt1 123.72(19) . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C7 118.1(3) . . ?
C1 C6 C7 121.0(2) . . ?
N1 C7 C6 121.5(3) . . ?
N1 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C13 C8 C9 121.9(3) . . ?
C13 C8 N1 122.5(3) . . ?
C9 C8 N1 115.5(3) . . ?
C10 C9 C8 117.5(3) . . ?
C10 C9 C14 121.6(3) . . ?
C8 C9 C14 120.9(3) . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 117.3(3) . . ?
C12 C13 C17 119.6(3) . . ?
C8 C13 C17 123.0(3) . . ?
C16 C14 C15 111.4(4) . . ?
C16 C14 C9 111.6(4) . . ?
C15 C14 C9 113.9(4) . . ?
C16 C14 H14 106.5 . . ?
C15 C14 H14 106.5 . . ?
C9 C14 H14 106.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C19 112.6(3) . . ?
C13 C17 C18 112.0(3) . . ?
C19 C17 C18 109.7(3) . . ?
C13 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.7(3) . . ?
C21 C20 P1 120.5(2) . . ?
C25 C20 P1 120.8(2) . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C27 C26 C31 118.9(3) . . ?
C27 C26 P1 121.9(2) . . ?
C31 C26 P1 119.2(2) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C26 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C33 C32 P1 109.69(19) . . ?
C33 C32 H32A 109.7 . . ?
P1 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
P1 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 P2 110.16(19) . . ?
C32 C33 H33A 109.6 . . ?
P2 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
P2 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C39 119.0(3) . . ?
C35 C34 P2 119.7(2) . . ?
C39 C34 P2 121.2(2) . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 120.3(3) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C45 118.9(3) . . ?
C41 C40 P2 123.8(2) . . ?
C45 C40 P2 117.3(2) . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 C48 120.6(5) . . ?
O1 C47 C46 126.3(5) . . ?
C48 C47 C46 112.9(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pt1 P1 C26 71.59(12) . . . . ?
P2 Pt1 P1 C26 -104.30(10) . . . . ?
Cl1 Pt1 P1 C26 -64.7(13) . . . . ?
C1 Pt1 P1 C20 -55.59(14) . . . . ?
P2 Pt1 P1 C20 128.51(12) . . . . ?
Cl1 Pt1 P1 C20 168.1(13) . . . . ?
C1 Pt1 P1 C32 -174.51(13) . . . . ?
P2 Pt1 P1 C32 9.59(11) . . . . ?
Cl1 Pt1 P1 C32 49.2(13) . . . . ?
C1 Pt1 P2 C40 -177.4(9) . . . . ?
P1 Pt1 P2 C40 -105.42(10) . . . . ?
Cl1 Pt1 P2 C40 75.35(10) . . . . ?
C1 Pt1 P2 C34 54.6(9) . . . . ?
P1 Pt1 P2 C34 126.57(10) . . . . ?
Cl1 Pt1 P2 C34 -52.66(10) . . . . ?
C1 Pt1 P2 C33 -58.7(9) . . . . ?
P1 Pt1 P2 C33 13.29(10) . . . . ?
Cl1 Pt1 P2 C33 -165.94(10) . . . . ?
P1 Pt1 C1 C2 -68.7(2) . . . . ?
P2 Pt1 C1 C2 3.1(11) . . . . ?
Cl1 Pt1 C1 C2 110.5(2) . . . . ?
P1 Pt1 C1 C6 109.9(2) . . . . ?
P2 Pt1 C1 C6 -178(4) . . . . ?
Cl1 Pt1 C1 C6 -70.9(2) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
Pt1 C1 C2 C3 179.6(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
Pt1 C1 C6 C5 -179.1(2) . . . . ?
C2 C1 C6 C7 178.0(2) . . . . ?
Pt1 C1 C6 C7 -0.7(3) . . . . ?
C8 N1 C7 C6 -175.3(2) . . . . ?
C5 C6 C7 N1 20.8(4) . . . . ?
C1 C6 C7 N1 -157.7(3) . . . . ?
C7 N1 C8 C13 -64.2(4) . . . . ?
C7 N1 C8 C9 119.2(3) . . . . ?
C13 C8 C9 C10 6.8(5) . . . . ?
N1 C8 C9 C10 -176.5(3) . . . . ?
C13 C8 C9 C14 -174.7(3) . . . . ?
N1 C8 C9 C14 2.0(5) . . . . ?
C8 C9 C10 C11 -1.5(5) . . . . ?
C14 C9 C10 C11 180.0(4) . . . . ?
C9 C10 C11 C12 -3.2(6) . . . . ?
C10 C11 C12 C13 2.9(6) . . . . ?
C11 C12 C13 C8 2.2(5) . . . . ?
C11 C12 C13 C17 -176.1(3) . . . . ?
C9 C8 C13 C12 -7.1(5) . . . . ?
N1 C8 C13 C12 176.5(3) . . . . ?
C9 C8 C13 C17 171.0(3) . . . . ?
N1 C8 C13 C17 -5.4(5) . . . . ?
C10 C9 C14 C16 83.5(5) . . . . ?
C8 C9 C14 C16 -94.9(5) . . . . ?
C10 C9 C14 C15 -43.7(6) . . . . ?
C8 C9 C14 C15 137.9(4) . . . . ?
C12 C13 C17 C19 -72.6(4) . . . . ?
C8 C13 C17 C19 109.3(3) . . . . ?
C12 C13 C17 C18 51.6(4) . . . . ?
C8 C13 C17 C18 -126.6(3) . . . . ?
C26 P1 C20 C21 -85.9(3) . . . . ?
C32 P1 C20 C21 165.3(2) . . . . ?
Pt1 P1 C20 C21 43.9(3) . . . . ?
C26 P1 C20 C25 94.9(2) . . . . ?
C32 P1 C20 C25 -13.9(3) . . . . ?
Pt1 P1 C20 C25 -135.2(2) . . . . ?
C25 C20 C21 C22 1.0(5) . . . . ?
P1 C20 C21 C22 -178.2(3) . . . . ?
C20 C21 C22 C23 0.8(5) . . . . ?
C21 C22 C23 C24 -1.6(6) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C20 1.2(5) . . . . ?
C21 C20 C25 C24 -2.0(4) . . . . ?
P1 C20 C25 C24 177.2(2) . . . . ?
C20 P1 C26 C27 -12.0(3) . . . . ?
C32 P1 C26 C27 96.6(2) . . . . ?
Pt1 P1 C26 C27 -146.7(2) . . . . ?
C20 P1 C26 C31 169.6(2) . . . . ?
C32 P1 C26 C31 -81.8(2) . . . . ?
Pt1 P1 C26 C31 34.8(2) . . . . ?
C31 C26 C27 C28 0.9(4) . . . . ?
P1 C26 C27 C28 -177.6(2) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C30 C31 C26 0.8(4) . . . . ?
C27 C26 C31 C30 -1.3(4) . . . . ?
P1 C26 C31 C30 177.2(2) . . . . ?
C26 P1 C32 C33 83.0(2) . . . . ?
C20 P1 C32 C33 -166.21(19) . . . . ?
Pt1 P1 C32 C33 -36.5(2) . . . . ?
P1 C32 C33 P2 49.1(2) . . . . ?
C40 P2 C33 C32 86.7(2) . . . . ?
C34 P2 C33 C32 -163.6(2) . . . . ?
Pt1 P2 C33 C32 -39.4(2) . . . . ?
C40 P2 C34 C35 -141.9(3) . . . . ?
C33 P2 C34 C35 107.0(3) . . . . ?
Pt1 P2 C34 C35 -8.0(3) . . . . ?
C40 P2 C34 C39 42.0(3) . . . . ?
C33 P2 C34 C39 -69.1(3) . . . . ?
Pt1 P2 C34 C39 175.9(2) . . . . ?
C39 C34 C35 C36 0.2(5) . . . . ?
P2 C34 C35 C36 -176.0(3) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C36 C37 C38 C39 0.1(5) . . . . ?
C35 C34 C39 C38 -0.1(4) . . . . ?
P2 C34 C39 C38 176.0(2) . . . . ?
C37 C38 C39 C34 -0.1(5) . . . . ?
C34 P2 C40 C41 -107.0(3) . . . . ?
C33 P2 C40 C41 0.8(3) . . . . ?
Pt1 P2 C40 C41 118.9(2) . . . . ?
C34 P2 C40 C45 74.6(2) . . . . ?
C33 P2 C40 C45 -177.6(2) . . . . ?
Pt1 P2 C40 C45 -59.5(2) . . . . ?
C45 C40 C41 C42 -1.0(4) . . . . ?
P2 C40 C41 C42 -179.3(2) . . . . ?
C40 C41 C42 C43 0.2(5) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C43 C44 C45 C40 -0.7(5) . . . . ?
C41 C40 C45 C44 1.2(4) . . . . ?
P2 C40 C45 C44 179.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.85
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 928871'
