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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ISK-372-New
_database_code_depnum_ccdc_archive 'CCDC 1405343'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C72 H60 Fe2 N4 O4 P4 Pt, 4(C H2 Cl2)'
_chemical_formula_sum            'C76 H68 Cl8 Fe2 N4 O4 P4 Pt'
_chemical_formula_weight         1815.61

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'
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'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   29.1376(18)
_cell_length_b                   15.0037(8)
_cell_length_c                   18.0317(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.950(2)
_cell_angle_gamma                90.00
_cell_volume                     7409.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7954
_cell_measurement_theta_min      2.1091
_cell_measurement_theta_max      27.4758

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3640
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_process_details   Coppens_numerical
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             12.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            28446
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994

_diffrn_measurement_details      
;
scan:
	Number of images: 1200
	           Slice: -80.0000 - 100.0000
	     Image width: 0.1500
	        Exp time: 8.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.2375
	          2theta: 25.1388
scan:
	Number of images: 400
	           Slice: -15.0000 - 45.0000
	     Image width: 0.1500
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.2375
	          2theta: 25.1388
scan:
	Number of images: 400
	           Slice: -15.0000 - 45.0000
	     Image width: 0.1500
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.2375
	          2theta: 25.1388
scan:
	Number of images: 400
	           Slice: -15.0000 - 45.0000
	     Image width: 0.1500
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.2375
	          2theta: 25.1388
scan:
	Number of images: 400
	           Slice: -15.0000 - 45.0000
	     Image width: 0.1500
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.2375
	          2theta: 25.1388

;


# REFINEMENT DATA
_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. 
;
_reflns_number_total             8452
_reflns_number_gt                7530
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0345P)²+31.3545P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8452
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         1.868
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.110

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.241762(11) 0.2500 0.02009(7) Uani 1 2 d S . .
C1 C 0.38598(14) 0.1951(2) 0.1052(2) 0.0251(8) Uani 1 1 d . . .
O1 O 0.36691(11) 0.26652(17) 0.10801(17) 0.0333(7) Uani 1 1 d . . .
N1 N 0.37449(13) 0.1458(2) 0.0387(2) 0.0292(8) Uani 1 1 d . . .
H1N H 0.3899(17) 0.105(3) 0.041(3) 0.029(12) Uiso 1 1 d . . .
Fe1 Fe 0.34848(2) 0.24401(3) -0.12325(3) 0.02752(13) Uani 1 1 d . . .
C2 C 0.34010(15) 0.1666(2) -0.0352(2) 0.0277(8) Uani 1 1 d . . .
C3 C 0.33417(17) 0.1150(3) -0.1036(3) 0.0349(10) Uani 1 1 d . . .
H3A H 0.3532 0.0648 -0.1072 0.042 Uiso 1 1 calc R . .
C4 C 0.29449(17) 0.1521(3) -0.1658(3) 0.0402(11) Uani 1 1 d . . .
H4A H 0.2821 0.1303 -0.2184 0.048 Uiso 1 1 calc R . .
C5 C 0.27673(16) 0.2264(3) -0.1365(3) 0.0387(10) Uani 1 1 d . . .
H5A H 0.2505 0.2637 -0.1660 0.046 Uiso 1 1 calc R . .
C6 C 0.30483(16) 0.2360(3) -0.0553(3) 0.0343(9) Uani 1 1 d . . .
H6A H 0.3008 0.2807 -0.0207 0.041 Uiso 1 1 calc R . .
C7 C 0.47605(14) 0.2891(2) 0.0487(2) 0.0255(8) Uani 1 1 d . . .
O2 O 0.48975(11) 0.21925(18) 0.02906(17) 0.0351(7) Uani 1 1 d . . .
N2 N 0.43911(13) 0.3376(2) 0.0003(2) 0.0287(7) Uani 1 1 d . . .
H2N H 0.4320(18) 0.380(3) 0.016(3) 0.043(15) Uiso 1 1 d . . .
C8 C 0.41124(15) 0.3175(3) -0.0789(2) 0.0293(9) Uani 1 1 d . . .
C9 C 0.41775(17) 0.2464(3) -0.1263(3) 0.0377(10) Uani 1 1 d . . .
H9A H 0.4409 0.1994 -0.1099 0.045 Uiso 1 1 calc R . .
C10 C 0.3830(2) 0.2593(4) -0.2028(3) 0.0495(13) Uani 1 1 d . . .
H10A H 0.3792 0.2223 -0.2473 0.059 Uiso 1 1 calc R . .
C11 C 0.35501(19) 0.3356(3) -0.2023(3) 0.0478(13) Uani 1 1 d . . .
H11A H 0.3291 0.3587 -0.2459 0.057 Uiso 1 1 calc R . .
C12 C 0.37241(17) 0.3719(3) -0.1251(3) 0.0403(11) Uani 1 1 d . . .
H12A H 0.3602 0.4235 -0.1076 0.048 Uiso 1 1 calc R . .
P1 P 0.43391(4) 0.15061(6) 0.19665(6) 0.0222(2) Uani 1 1 d . . .
C13 C 0.39204(14) 0.1281(2) 0.2508(2) 0.0259(8) Uani 1 1 d . . .
C14 C 0.40927(16) 0.1371(2) 0.3317(2) 0.0295(9) Uani 1 1 d . . .
H14A H 0.4426 0.1515 0.3583 0.035 Uiso 1 1 calc R . .
C15 C 0.37812(18) 0.1253(3) 0.3747(3) 0.0397(11) Uani 1 1 d . . .
H15A H 0.3903 0.1319 0.4304 0.048 Uiso 1 1 calc R . .
C16 C 0.32989(18) 0.1041(3) 0.3368(3) 0.0433(12) Uani 1 1 d . . .
H16A H 0.3084 0.0972 0.3660 0.052 Uiso 1 1 calc R . .
C17 C 0.31286(17) 0.0929(3) 0.2558(3) 0.0428(11) Uani 1 1 d . . .
H17A H 0.2797 0.0772 0.2294 0.051 Uiso 1 1 calc R . .
C18 C 0.34382(16) 0.1046(3) 0.2133(3) 0.0347(9) Uani 1 1 d . . .
H18A H 0.3319 0.0963 0.1577 0.042 Uiso 1 1 calc R . .
C19 C 0.44517(14) 0.0384(2) 0.1659(2) 0.0253(8) Uani 1 1 d . . .
C20 C 0.4332(2) -0.0384(3) 0.1975(3) 0.0488(13) Uani 1 1 d . . .
H20A H 0.4180 -0.0344 0.2363 0.059 Uiso 1 1 calc R . .
C21 C 0.4434(2) -0.1216(3) 0.1727(4) 0.0627(17) Uani 1 1 d . . .
H21A H 0.4355 -0.1740 0.1954 0.075 Uiso 1 1 calc R . .
C22 C 0.4647(2) -0.1289(3) 0.1158(3) 0.0508(14) Uani 1 1 d . . .
H22A H 0.4703 -0.1859 0.0976 0.061 Uiso 1 1 calc R . .
C23 C 0.47789(17) -0.0533(3) 0.0853(3) 0.0371(10) Uani 1 1 d . . .
H23A H 0.4932 -0.0580 0.0466 0.045 Uiso 1 1 calc R . .
C24 C 0.46902(15) 0.0300(2) 0.1109(2) 0.0304(9) Uani 1 1 d . . .
H24A H 0.4793 0.0819 0.0908 0.036 Uiso 1 1 calc R . .
P2 P 0.50747(4) 0.33245(6) 0.15189(6) 0.02100(19) Uani 1 1 d . . .
C25 C 0.48268(14) 0.4456(2) 0.1470(2) 0.0217(7) Uani 1 1 d . . .
C26 C 0.43550(15) 0.4553(2) 0.1479(2) 0.0275(8) Uani 1 1 d . . .
H26A H 0.4168 0.4037 0.1486 0.033 Uiso 1 1 calc R . .
C27 C 0.41517(16) 0.5387(3) 0.1480(3) 0.0344(9) Uani 1 1 d . . .
H27A H 0.3826 0.5442 0.1478 0.041 Uiso 1 1 calc R . .
C28 C 0.44262(17) 0.6139(3) 0.1483(3) 0.0367(10) Uani 1 1 d . . .
H28A H 0.4291 0.6715 0.1489 0.044 Uiso 1 1 calc R . .
C29 C 0.48930(17) 0.6053(2) 0.1478(3) 0.0369(10) Uani 1 1 d . . .
H29A H 0.5080 0.6573 0.1483 0.044 Uiso 1 1 calc R . .
C30 C 0.50967(16) 0.5224(2) 0.1467(2) 0.0286(9) Uani 1 1 d . . .
H30A H 0.5420 0.5176 0.1458 0.034 Uiso 1 1 calc R . .
C31 C 0.56711(14) 0.3526(2) 0.1423(2) 0.0230(8) Uani 1 1 d . . .
C32 C 0.57275(16) 0.3748(3) 0.0710(2) 0.0322(9) Uani 1 1 d . . .
H32A H 0.5448 0.3812 0.0249 0.039 Uiso 1 1 calc R . .
C33 C 0.61869(17) 0.3879(3) 0.0667(3) 0.0387(10) Uani 1 1 d . . .
H33A H 0.6221 0.4023 0.0175 0.046 Uiso 1 1 calc R . .
C34 C 0.65955(16) 0.3800(3) 0.1331(3) 0.0383(10) Uani 1 1 d . . .
H34A H 0.6911 0.3890 0.1300 0.046 Uiso 1 1 calc R . .
C35 C 0.65446(16) 0.3591(3) 0.2042(3) 0.0341(9) Uani 1 1 d . . .
H35A H 0.6825 0.3543 0.2504 0.041 Uiso 1 1 calc R . .
C36 C 0.60860(14) 0.3450(2) 0.2084(2) 0.0272(8) Uani 1 1 d . . .
H36A H 0.6055 0.3299 0.2576 0.033 Uiso 1 1 calc R . .
C37 C 0.2846(2) 0.4351(3) 0.0651(4) 0.0622(16) Uani 1 1 d . . .
H37A H 0.3157 0.4025 0.0889 0.075 Uiso 1 1 calc R . .
H37B H 0.2576 0.3927 0.0600 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.28069(11) 0.47121(13) -0.02714(13) 0.1146(9) Uani 1 1 d . . .
Cl2 Cl 0.28176(6) 0.52112(11) 0.12836(10) 0.0716(4) Uani 1 1 d . . .
C38 C 0.3057(6) 0.8417(10) 0.0480(9) 0.195(7) Uani 1 1 d . . .
H38A H 0.2758 0.8564 0.0031 0.234 Uiso 0.640(5) 1 calc PR A 1
H38B H 0.3281 0.8932 0.0561 0.234 Uiso 0.640(5) 1 calc PR A 1
H38C H 0.2831 0.8378 -0.0072 0.234 Uiso 0.360(5) 1 calc PR A 2
H38D H 0.2852 0.8630 0.0782 0.234 Uiso 0.360(5) 1 calc PR A 2
Cl3B Cl 0.3135(3) 0.7283(5) 0.0753(4) 0.124(3) Uani 0.360(5) 1 d P A 2
Cl4B Cl 0.3318(2) 0.9161(5) 0.0455(4) 0.114(3) Uani 0.360(5) 1 d P A 2
Cl3 Cl 0.33053(18) 0.7597(3) 0.0242(3) 0.1261(18) Uani 0.640(5) 1 d P A 1
Cl4 Cl 0.2898(2) 0.8296(6) 0.1314(2) 0.252(5) Uani 0.640(5) 1 d P A 1




# MOLECULAR GEOMETRY
_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 P1 2.2890(9) . ?
Pt1 P1 2.2891(9) 2_655 ?
Pt1 P2 2.3004(9) . ?
Pt1 P2 2.3004(9) 2_655 ?
C1 O1 1.216(4) . ?
C1 N1 1.350(5) . ?
C1 P1 1.882(4) . ?
N1 C2 1.402(5) . ?
N1 H1N 0.75(4) . ?
Fe1 C10 2.026(5) . ?
Fe1 C4 2.035(4) . ?
Fe1 C11 2.036(5) . ?
Fe1 C3 2.037(4) . ?
Fe1 C9 2.038(5) . ?
Fe1 C5 2.039(5) . ?
Fe1 C12 2.046(4) . ?
Fe1 C2 2.047(4) . ?
Fe1 C6 2.049(5) . ?
Fe1 C8 2.050(4) . ?
C2 C3 1.415(5) . ?
C2 C6 1.421(5) . ?
C3 C4 1.421(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.406(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.421(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 O2 1.216(5) . ?
C7 N2 1.345(5) . ?
C7 P2 1.887(4) . ?
N2 C8 1.413(5) . ?
N2 H2N 0.75(5) . ?
C8 C12 1.414(6) . ?
C8 C9 1.419(6) . ?
C9 C10 1.420(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.407(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.418(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
P1 C13 1.835(4) . ?
P1 C19 1.837(4) . ?
C13 C14 1.378(6) . ?
C13 C18 1.381(6) . ?
C14 C15 1.391(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.374(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.383(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(5) . ?
C19 C24 1.397(6) . ?
C20 C21 1.392(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.374(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.370(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
P2 C31 1.829(4) . ?
P2 C25 1.835(3) . ?
C25 C26 1.389(5) . ?
C25 C30 1.395(5) . ?
C26 C27 1.384(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.369(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.383(5) . ?
C31 C32 1.391(5) . ?
C32 C33 1.381(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.376(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.375(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.380(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 Cl1 1.716(6) . ?
C37 Cl2 1.743(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 Cl4B 1.360(16) . ?
C38 Cl3 1.560(14) . ?
C38 Cl4 1.728(14) . ?
C38 Cl3B 1.765(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 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
P1 Pt1 P1 106.62(5) . 2_655 ?
P1 Pt1 P2 108.48(3) . . ?
P1 Pt1 P2 112.94(3) 2_655 . ?
P1 Pt1 P2 112.94(3) . 2_655 ?
P1 Pt1 P2 108.48(3) 2_655 2_655 ?
P2 Pt1 P2 107.47(4) . 2_655 ?
O1 C1 N1 122.7(4) . . ?
O1 C1 P1 119.3(3) . . ?
N1 C1 P1 118.0(3) . . ?
C1 N1 C2 127.1(3) . . ?
C1 N1 H1N 116(3) . . ?
C2 N1 H1N 117(3) . . ?
C10 Fe1 C4 108.4(2) . . ?
C10 Fe1 C11 40.5(2) . . ?
C4 Fe1 C11 116.01(19) . . ?
C10 Fe1 C3 114.3(2) . . ?
C4 Fe1 C3 40.86(17) . . ?
C11 Fe1 C3 146.87(19) . . ?
C10 Fe1 C9 40.9(2) . . ?
C4 Fe1 C9 130.34(19) . . ?
C11 Fe1 C9 68.8(2) . . ?
C3 Fe1 C9 106.56(19) . . ?
C10 Fe1 C5 131.9(2) . . ?
C4 Fe1 C5 40.37(19) . . ?
C11 Fe1 C5 110.0(2) . . ?
C3 Fe1 C5 68.58(18) . . ?
C9 Fe1 C5 169.89(18) . . ?
C10 Fe1 C12 68.2(2) . . ?
C4 Fe1 C12 148.58(18) . . ?
C11 Fe1 C12 40.65(19) . . ?
C3 Fe1 C12 170.25(18) . . ?
C9 Fe1 C12 68.69(19) . . ?
C5 Fe1 C12 117.46(19) . . ?
C10 Fe1 C2 146.3(2) . . ?
C4 Fe1 C2 68.07(17) . . ?
C11 Fe1 C2 172.06(19) . . ?
C3 Fe1 C2 40.55(15) . . ?
C9 Fe1 C2 114.32(18) . . ?
C5 Fe1 C2 68.22(17) . . ?
C12 Fe1 C2 132.56(17) . . ?
C10 Fe1 C6 171.6(2) . . ?
C4 Fe1 C6 68.16(18) . . ?
C11 Fe1 C6 133.2(2) . . ?
C3 Fe1 C6 68.56(17) . . ?
C9 Fe1 C6 147.10(18) . . ?
C5 Fe1 C6 40.69(18) . . ?
C12 Fe1 C6 110.45(19) . . ?
C2 Fe1 C6 40.59(16) . . ?
C10 Fe1 C8 67.88(18) . . ?
C4 Fe1 C8 169.61(18) . . ?
C11 Fe1 C8 68.03(17) . . ?
C3 Fe1 C8 130.67(17) . . ?
C9 Fe1 C8 40.62(16) . . ?
C5 Fe1 C8 149.11(18) . . ?
C12 Fe1 C8 40.37(17) . . ?
C2 Fe1 C8 109.22(16) . . ?
C6 Fe1 C8 116.83(17) . . ?
N1 C2 C3 122.8(4) . . ?
N1 C2 C6 128.7(4) . . ?
C3 C2 C6 108.5(4) . . ?
N1 C2 Fe1 128.9(3) . . ?
C3 C2 Fe1 69.3(2) . . ?
C6 C2 Fe1 69.8(2) . . ?
C2 C3 C4 107.3(4) . . ?
C2 C3 Fe1 70.1(2) . . ?
C4 C3 Fe1 69.5(2) . . ?
C2 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
Fe1 C3 H3A 125.6 . . ?
C5 C4 C3 108.6(4) . . ?
C5 C4 Fe1 70.0(2) . . ?
C3 C4 Fe1 69.6(2) . . ?
C5 C4 H4A 125.7 . . ?
C3 C4 H4A 125.7 . . ?
Fe1 C4 H4A 126.3 . . ?
C4 C5 C6 108.1(4) . . ?
C4 C5 Fe1 69.7(3) . . ?
C6 C5 Fe1 70.0(3) . . ?
C4 C5 H5A 125.9 . . ?
C6 C5 H5A 125.9 . . ?
Fe1 C5 H5A 125.9 . . ?
C2 C6 C5 107.5(4) . . ?
C2 C6 Fe1 69.6(2) . . ?
C5 C6 Fe1 69.3(3) . . ?
C2 C6 H6A 126.3 . . ?
C5 C6 H6A 126.3 . . ?
Fe1 C6 H6A 126.4 . . ?
O2 C7 N2 123.1(4) . . ?
O2 C7 P2 119.2(3) . . ?
N2 C7 P2 117.7(3) . . ?
C7 N2 C8 126.6(3) . . ?
C7 N2 H2N 119(4) . . ?
C8 N2 H2N 115(4) . . ?
N2 C8 C12 122.7(4) . . ?
N2 C8 C9 128.3(4) . . ?
C12 C8 C9 108.9(4) . . ?
N2 C8 Fe1 129.6(3) . . ?
C12 C8 Fe1 69.7(2) . . ?
C9 C8 Fe1 69.2(2) . . ?
C8 C9 C10 106.6(4) . . ?
C8 C9 Fe1 70.1(2) . . ?
C10 C9 Fe1 69.1(3) . . ?
C8 C9 H9A 126.7 . . ?
C10 C9 H9A 126.7 . . ?
Fe1 C9 H9A 125.6 . . ?
C11 C10 C9 109.1(4) . . ?
C11 C10 Fe1 70.1(3) . . ?
C9 C10 Fe1 70.0(3) . . ?
C11 C10 H10A 125.4 . . ?
C9 C10 H10A 125.4 . . ?
Fe1 C10 H10A 126.0 . . ?
C10 C11 C12 107.8(4) . . ?
C10 C11 Fe1 69.3(3) . . ?
C12 C11 Fe1 70.1(2) . . ?
C10 C11 H11A 126.1 . . ?
C12 C11 H11A 126.1 . . ?
Fe1 C11 H11A 126.0 . . ?
C8 C12 C11 107.6(4) . . ?
C8 C12 Fe1 69.9(2) . . ?
C11 C12 Fe1 69.3(2) . . ?
C8 C12 H12A 126.2 . . ?
C11 C12 H12A 126.2 . . ?
Fe1 C12 H12A 126.2 . . ?
C13 P1 C19 102.20(16) . . ?
C13 P1 C1 95.85(18) . . ?
C19 P1 C1 102.48(17) . . ?
C13 P1 Pt1 120.20(13) . . ?
C19 P1 Pt1 117.60(13) . . ?
C1 P1 Pt1 115.01(11) . . ?
C14 C13 C18 119.0(4) . . ?
C14 C13 P1 118.5(3) . . ?
C18 C13 P1 122.5(3) . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C13 120.6(4) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
C20 C19 C24 118.2(3) . . ?
C20 C19 P1 123.0(3) . . ?
C24 C19 P1 118.7(3) . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 120.8(4) . . ?
C23 C24 H24A 119.6 . . ?
C19 C24 H24A 119.6 . . ?
C31 P2 C25 102.34(16) . . ?
C31 P2 C7 96.94(17) . . ?
C25 P2 C7 102.76(17) . . ?
C31 P2 Pt1 120.84(12) . . ?
C25 P2 Pt1 116.45(12) . . ?
C7 P2 Pt1 114.38(12) . . ?
C26 C25 C30 118.4(3) . . ?
C26 C25 P2 118.1(3) . . ?
C30 C25 P2 123.4(3) . . ?
C27 C26 C25 121.4(4) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C29 C30 C25 119.9(4) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
C36 C31 C32 118.2(4) . . ?
C36 C31 P2 119.0(3) . . ?
C32 C31 P2 122.9(3) . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 121.2(4) . . ?
C35 C36 H36A 119.4 . . ?
C31 C36 H36A 119.4 . . ?
Cl1 C37 Cl2 113.5(3) . . ?
Cl1 C37 H37A 108.9 . . ?
Cl2 C37 H37A 108.9 . . ?
Cl1 C37 H37B 108.9 . . ?
Cl2 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
Cl4B C38 Cl3 108.8(11) . . ?
Cl4B C38 Cl4 115.7(13) . . ?
Cl3 C38 Cl4 116.3(8) . . ?
Cl4B C38 Cl3B 141.3(11) . . ?
Cl3 C38 Cl3B 44.6(5) . . ?
Cl4 C38 Cl3B 72.7(7) . . ?
Cl4B C38 H38A 97.8 . . ?
Cl3 C38 H38A 108.2 . . ?
Cl4 C38 H38A 108.2 . . ?
Cl3B C38 H38A 115.9 . . ?
Cl4B C38 H38B 10.3 . . ?
Cl3 C38 H38B 108.2 . . ?
Cl4 C38 H38B 108.2 . . ?
Cl3B C38 H38B 134.1 . . ?
H38A C38 H38B 107.4 . . ?
Cl4B C38 H38C 101.7 . . ?
Cl3 C38 H38C 83.7 . . ?
Cl4 C38 H38C 125.8 . . ?
Cl3B C38 H38C 101.7 . . ?
H38A C38 H38C 25.0 . . ?
H38B C38 H38C 111.9 . . ?
Cl4B C38 H38D 101.7 . . ?
Cl3 C38 H38D 146.1 . . ?
Cl4 C38 H38D 33.1 . . ?
Cl3B C38 H38D 101.7 . . ?
H38A C38 H38D 81.4 . . ?
H38B C38 H38D 99.1 . . ?
H38C C38 H38D 104.7 . . ?

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
O1 C1 N1 C2 -0.4(6) . . . . ?
P1 C1 N1 C2 -180.0(3) . . . . ?
C1 N1 C2 C3 173.4(4) . . . . ?
C1 N1 C2 C6 -9.8(7) . . . . ?
C1 N1 C2 Fe1 84.5(5) . . . . ?
C10 Fe1 C2 N1 63.9(5) . . . . ?
C4 Fe1 C2 N1 154.5(4) . . . . ?
C11 Fe1 C2 N1 -83.2(14) . . . . ?
C3 Fe1 C2 N1 116.0(5) . . . . ?
C9 Fe1 C2 N1 28.7(4) . . . . ?
C5 Fe1 C2 N1 -161.9(4) . . . . ?
C12 Fe1 C2 N1 -54.0(4) . . . . ?
C6 Fe1 C2 N1 -124.0(4) . . . . ?
C8 Fe1 C2 N1 -14.8(4) . . . . ?
C10 Fe1 C2 C3 -52.2(4) . . . . ?
C4 Fe1 C2 C3 38.4(3) . . . . ?
C11 Fe1 C2 C3 160.8(13) . . . . ?
C9 Fe1 C2 C3 -87.3(3) . . . . ?
C5 Fe1 C2 C3 82.1(3) . . . . ?
C12 Fe1 C2 C3 -170.0(3) . . . . ?
C6 Fe1 C2 C3 120.0(4) . . . . ?
C8 Fe1 C2 C3 -130.9(3) . . . . ?
C10 Fe1 C2 C6 -172.2(3) . . . . ?
C4 Fe1 C2 C6 -81.6(3) . . . . ?
C11 Fe1 C2 C6 40.8(14) . . . . ?
C3 Fe1 C2 C6 -120.0(4) . . . . ?
C9 Fe1 C2 C6 152.7(2) . . . . ?
C5 Fe1 C2 C6 -37.9(3) . . . . ?
C12 Fe1 C2 C6 70.0(3) . . . . ?
C8 Fe1 C2 C6 109.1(3) . . . . ?
N1 C2 C3 C4 176.5(4) . . . . ?
C6 C2 C3 C4 -0.9(5) . . . . ?
Fe1 C2 C3 C4 -59.8(3) . . . . ?
N1 C2 C3 Fe1 -123.7(4) . . . . ?
C6 C2 C3 Fe1 58.9(3) . . . . ?
C10 Fe1 C3 C2 151.3(3) . . . . ?
C4 Fe1 C3 C2 -118.2(4) . . . . ?
C11 Fe1 C3 C2 -175.2(3) . . . . ?
C9 Fe1 C3 C2 108.3(3) . . . . ?
C5 Fe1 C3 C2 -81.1(3) . . . . ?
C12 Fe1 C3 C2 48.8(12) . . . . ?
C6 Fe1 C3 C2 -37.3(2) . . . . ?
C8 Fe1 C3 C2 70.3(3) . . . . ?
C10 Fe1 C3 C4 -90.5(3) . . . . ?
C11 Fe1 C3 C4 -57.0(5) . . . . ?
C9 Fe1 C3 C4 -133.5(3) . . . . ?
C5 Fe1 C3 C4 37.1(3) . . . . ?
C12 Fe1 C3 C4 167.0(11) . . . . ?
C2 Fe1 C3 C4 118.2(4) . . . . ?
C6 Fe1 C3 C4 81.0(3) . . . . ?
C8 Fe1 C3 C4 -171.4(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
Fe1 C3 C4 C5 -59.3(3) . . . . ?
C2 C3 C4 Fe1 60.2(3) . . . . ?
C10 Fe1 C4 C5 -134.0(3) . . . . ?
C11 Fe1 C4 C5 -90.8(3) . . . . ?
C3 Fe1 C4 C5 119.9(4) . . . . ?
C9 Fe1 C4 C5 -174.4(3) . . . . ?
C12 Fe1 C4 C5 -56.0(5) . . . . ?
C2 Fe1 C4 C5 81.7(3) . . . . ?
C6 Fe1 C4 C5 37.8(3) . . . . ?
C8 Fe1 C4 C5 158.5(9) . . . . ?
C10 Fe1 C4 C3 106.1(3) . . . . ?
C11 Fe1 C4 C3 149.3(3) . . . . ?
C9 Fe1 C4 C3 65.8(4) . . . . ?
C5 Fe1 C4 C3 -119.9(4) . . . . ?
C12 Fe1 C4 C3 -175.8(3) . . . . ?
C2 Fe1 C4 C3 -38.1(3) . . . . ?
C6 Fe1 C4 C3 -82.0(3) . . . . ?
C8 Fe1 C4 C3 38.7(11) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
Fe1 C4 C5 C6 -59.7(3) . . . . ?
C3 C4 C5 Fe1 59.1(3) . . . . ?
C10 Fe1 C5 C4 66.4(4) . . . . ?
C11 Fe1 C5 C4 107.0(3) . . . . ?
C3 Fe1 C5 C4 -37.6(3) . . . . ?
C9 Fe1 C5 C4 25.3(12) . . . . ?
C12 Fe1 C5 C4 150.9(3) . . . . ?
C2 Fe1 C5 C4 -81.3(3) . . . . ?
C6 Fe1 C5 C4 -119.2(4) . . . . ?
C8 Fe1 C5 C4 -172.6(3) . . . . ?
C10 Fe1 C5 C6 -174.4(3) . . . . ?
C4 Fe1 C5 C6 119.2(4) . . . . ?
C11 Fe1 C5 C6 -133.9(3) . . . . ?
C3 Fe1 C5 C6 81.6(3) . . . . ?
C9 Fe1 C5 C6 144.5(10) . . . . ?
C12 Fe1 C5 C6 -90.0(3) . . . . ?
C2 Fe1 C5 C6 37.9(2) . . . . ?
C8 Fe1 C5 C6 -53.4(4) . . . . ?
N1 C2 C6 C5 -176.7(4) . . . . ?
C3 C2 C6 C5 0.5(5) . . . . ?
Fe1 C2 C6 C5 59.2(3) . . . . ?
N1 C2 C6 Fe1 124.2(4) . . . . ?
C3 C2 C6 Fe1 -58.7(3) . . . . ?
C4 C5 C6 C2 0.1(5) . . . . ?
Fe1 C5 C6 C2 -59.4(3) . . . . ?
C4 C5 C6 Fe1 59.5(3) . . . . ?
C10 Fe1 C6 C2 148.7(12) . . . . ?
C4 Fe1 C6 C2 81.3(3) . . . . ?
C11 Fe1 C6 C2 -172.9(2) . . . . ?
C3 Fe1 C6 C2 37.2(2) . . . . ?
C9 Fe1 C6 C2 -50.3(4) . . . . ?
C5 Fe1 C6 C2 118.9(3) . . . . ?
C12 Fe1 C6 C2 -132.4(2) . . . . ?
C8 Fe1 C6 C2 -88.7(3) . . . . ?
C10 Fe1 C6 C5 29.9(14) . . . . ?
C4 Fe1 C6 C5 -37.5(3) . . . . ?
C11 Fe1 C6 C5 68.2(3) . . . . ?
C3 Fe1 C6 C5 -81.7(3) . . . . ?
C9 Fe1 C6 C5 -169.2(3) . . . . ?
C12 Fe1 C6 C5 108.7(3) . . . . ?
C2 Fe1 C6 C5 -118.9(3) . . . . ?
C8 Fe1 C6 C5 152.5(2) . . . . ?
O2 C7 N2 C8 -0.8(7) . . . . ?
P2 C7 N2 C8 179.4(3) . . . . ?
C7 N2 C8 C12 179.0(4) . . . . ?
C7 N2 C8 C9 -4.7(7) . . . . ?
C7 N2 C8 Fe1 89.2(5) . . . . ?
C10 Fe1 C8 N2 -161.9(4) . . . . ?
C4 Fe1 C8 N2 -90.9(10) . . . . ?
C11 Fe1 C8 N2 154.2(4) . . . . ?
C3 Fe1 C8 N2 -58.3(5) . . . . ?
C9 Fe1 C8 N2 -123.1(5) . . . . ?
C5 Fe1 C8 N2 61.6(5) . . . . ?
C12 Fe1 C8 N2 116.2(5) . . . . ?
C2 Fe1 C8 N2 -17.9(4) . . . . ?
C6 Fe1 C8 N2 25.7(4) . . . . ?
C10 Fe1 C8 C12 81.9(3) . . . . ?
C4 Fe1 C8 C12 152.9(9) . . . . ?
C11 Fe1 C8 C12 38.0(3) . . . . ?
C3 Fe1 C8 C12 -174.5(3) . . . . ?
C9 Fe1 C8 C12 120.6(4) . . . . ?
C5 Fe1 C8 C12 -54.6(4) . . . . ?
C2 Fe1 C8 C12 -134.1(3) . . . . ?
C6 Fe1 C8 C12 -90.5(3) . . . . ?
C10 Fe1 C8 C9 -38.8(3) . . . . ?
C4 Fe1 C8 C9 32.2(11) . . . . ?
C11 Fe1 C8 C9 -82.7(3) . . . . ?
C3 Fe1 C8 C9 64.9(3) . . . . ?
C5 Fe1 C8 C9 -175.2(3) . . . . ?
C12 Fe1 C8 C9 -120.6(4) . . . . ?
C2 Fe1 C8 C9 105.3(3) . . . . ?
C6 Fe1 C8 C9 148.8(3) . . . . ?
N2 C8 C9 C10 -175.5(4) . . . . ?
C12 C8 C9 C10 1.3(5) . . . . ?
Fe1 C8 C9 C10 59.8(3) . . . . ?
N2 C8 C9 Fe1 124.7(4) . . . . ?
C12 C8 C9 Fe1 -58.5(3) . . . . ?
C10 Fe1 C9 C8 117.6(4) . . . . ?
C4 Fe1 C9 C8 -172.7(2) . . . . ?
C11 Fe1 C9 C8 80.5(3) . . . . ?
C3 Fe1 C9 C8 -134.2(3) . . . . ?
C5 Fe1 C9 C8 166.0(10) . . . . ?
C12 Fe1 C9 C8 36.7(3) . . . . ?
C2 Fe1 C9 C8 -91.6(3) . . . . ?
C6 Fe1 C9 C8 -58.3(4) . . . . ?
C4 Fe1 C9 C10 69.7(4) . . . . ?
C11 Fe1 C9 C10 -37.1(3) . . . . ?
C3 Fe1 C9 C10 108.2(3) . . . . ?
C5 Fe1 C9 C10 48.4(12) . . . . ?
C12 Fe1 C9 C10 -80.8(3) . . . . ?
C2 Fe1 C9 C10 150.8(3) . . . . ?
C6 Fe1 C9 C10 -175.8(3) . . . . ?
C8 Fe1 C9 C10 -117.6(4) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
Fe1 C9 C10 C11 59.4(3) . . . . ?
C8 C9 C10 Fe1 -60.5(3) . . . . ?
C4 Fe1 C10 C11 108.8(3) . . . . ?
C3 Fe1 C10 C11 152.4(3) . . . . ?
C9 Fe1 C10 C11 -120.1(4) . . . . ?
C5 Fe1 C10 C11 70.0(4) . . . . ?
C12 Fe1 C10 C11 -37.9(3) . . . . ?
C2 Fe1 C10 C11 -173.4(3) . . . . ?
C6 Fe1 C10 C11 44.2(14) . . . . ?
C8 Fe1 C10 C11 -81.6(3) . . . . ?
C4 Fe1 C10 C9 -131.1(3) . . . . ?
C11 Fe1 C10 C9 120.1(4) . . . . ?
C3 Fe1 C10 C9 -87.5(3) . . . . ?
C5 Fe1 C10 C9 -169.8(3) . . . . ?
C12 Fe1 C10 C9 82.2(3) . . . . ?
C2 Fe1 C10 C9 -53.2(4) . . . . ?
C6 Fe1 C10 C9 164.3(12) . . . . ?
C8 Fe1 C10 C9 38.5(3) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
Fe1 C10 C11 C12 59.8(3) . . . . ?
C9 C10 C11 Fe1 -59.3(3) . . . . ?
C4 Fe1 C11 C10 -88.3(3) . . . . ?
C3 Fe1 C11 C10 -50.7(5) . . . . ?
C9 Fe1 C11 C10 37.4(3) . . . . ?
C5 Fe1 C11 C10 -131.9(3) . . . . ?
C12 Fe1 C11 C10 118.9(4) . . . . ?
C2 Fe1 C11 C10 152.4(12) . . . . ?
C6 Fe1 C11 C10 -172.0(3) . . . . ?
C8 Fe1 C11 C10 81.2(3) . . . . ?
C10 Fe1 C11 C12 -118.9(4) . . . . ?
C4 Fe1 C11 C12 152.8(3) . . . . ?
C3 Fe1 C11 C12 -169.6(3) . . . . ?
C9 Fe1 C11 C12 -81.5(3) . . . . ?
C5 Fe1 C11 C12 109.2(3) . . . . ?
C2 Fe1 C11 C12 33.5(15) . . . . ?
C6 Fe1 C11 C12 69.1(4) . . . . ?
C8 Fe1 C11 C12 -37.7(3) . . . . ?
N2 C8 C12 C11 176.0(4) . . . . ?
C9 C8 C12 C11 -1.0(5) . . . . ?
Fe1 C8 C12 C11 -59.2(3) . . . . ?
N2 C8 C12 Fe1 -124.8(4) . . . . ?
C9 C8 C12 Fe1 58.3(3) . . . . ?
C10 C11 C12 C8 0.3(5) . . . . ?
Fe1 C11 C12 C8 59.7(3) . . . . ?
C10 C11 C12 Fe1 -59.3(3) . . . . ?
C10 Fe1 C12 C8 -81.1(3) . . . . ?
C4 Fe1 C12 C8 -170.9(3) . . . . ?
C11 Fe1 C12 C8 -118.9(4) . . . . ?
C3 Fe1 C12 C8 25.4(13) . . . . ?
C9 Fe1 C12 C8 -37.0(3) . . . . ?
C5 Fe1 C12 C8 151.9(3) . . . . ?
C2 Fe1 C12 C8 67.0(4) . . . . ?
C6 Fe1 C12 C8 107.8(3) . . . . ?
C10 Fe1 C12 C11 37.8(3) . . . . ?
C4 Fe1 C12 C11 -52.0(5) . . . . ?
C3 Fe1 C12 C11 144.3(11) . . . . ?
C9 Fe1 C12 C11 81.9(3) . . . . ?
C5 Fe1 C12 C11 -89.3(3) . . . . ?
C2 Fe1 C12 C11 -174.1(3) . . . . ?
C6 Fe1 C12 C11 -133.3(3) . . . . ?
C8 Fe1 C12 C11 118.9(4) . . . . ?
O1 C1 P1 C13 69.4(3) . . . . ?
N1 C1 P1 C13 -111.1(3) . . . . ?
O1 C1 P1 C19 173.3(3) . . . . ?
N1 C1 P1 C19 -7.2(3) . . . . ?
O1 C1 P1 Pt1 -57.9(3) . . . . ?
N1 C1 P1 Pt1 121.7(3) . . . . ?
P1 Pt1 P1 C13 99.68(14) 2_655 . . . ?
P2 Pt1 P1 C13 -138.40(14) . . . . ?
P2 Pt1 P1 C13 -19.37(14) 2_655 . . . ?
P1 Pt1 P1 C19 -25.78(14) 2_655 . . . ?
P2 Pt1 P1 C19 96.14(15) . . . . ?
P2 Pt1 P1 C19 -144.83(14) 2_655 . . . ?
P1 Pt1 P1 C1 -146.64(14) 2_655 . . . ?
P2 Pt1 P1 C1 -24.72(14) . . . . ?
P2 Pt1 P1 C1 94.31(14) 2_655 . . . ?
C19 P1 C13 C14 108.3(3) . . . . ?
C1 P1 C13 C14 -147.5(3) . . . . ?
Pt1 P1 C13 C14 -24.0(3) . . . . ?
C19 P1 C13 C18 -73.2(3) . . . . ?
C1 P1 C13 C18 31.0(3) . . . . ?
Pt1 P1 C13 C18 154.4(3) . . . . ?
C18 C13 C14 C15 -1.9(6) . . . . ?
P1 C13 C14 C15 176.6(3) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C17 1.3(6) . . . . ?
C15 C16 C17 C18 -1.2(7) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C14 C13 C18 C17 2.0(6) . . . . ?
P1 C13 C18 C17 -176.5(3) . . . . ?
C13 P1 C19 C20 -14.3(4) . . . . ?
C1 P1 C19 C20 -113.2(4) . . . . ?
Pt1 P1 C19 C20 119.6(4) . . . . ?
C13 P1 C19 C24 168.9(3) . . . . ?
C1 P1 C19 C24 70.0(4) . . . . ?
Pt1 P1 C19 C24 -57.2(4) . . . . ?
C24 C19 C20 C21 -2.1(8) . . . . ?
P1 C19 C20 C21 -179.0(5) . . . . ?
C19 C20 C21 C22 -1.0(10) . . . . ?
C20 C21 C22 C23 2.6(10) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C22 C23 C24 C19 -2.1(7) . . . . ?
C20 C19 C24 C23 3.7(7) . . . . ?
P1 C19 C24 C23 -179.3(3) . . . . ?
O2 C7 P2 C31 65.4(3) . . . . ?
N2 C7 P2 C31 -114.8(3) . . . . ?
O2 C7 P2 C25 169.8(3) . . . . ?
N2 C7 P2 C25 -10.4(3) . . . . ?
O2 C7 P2 Pt1 -63.1(4) . . . . ?
N2 C7 P2 Pt1 116.7(3) . . . . ?
P1 Pt1 P2 C31 -136.08(14) . . . . ?
P1 Pt1 P2 C31 -18.10(14) 2_655 . . . ?
P2 Pt1 P2 C31 101.51(14) 2_655 . . . ?
P1 Pt1 P2 C25 98.83(14) . . . . ?
P1 Pt1 P2 C25 -143.19(14) 2_655 . . . ?
P2 Pt1 P2 C25 -23.58(13) 2_655 . . . ?
P1 Pt1 P2 C7 -20.92(14) . . . . ?
P1 Pt1 P2 C7 97.06(14) 2_655 . . . ?
P2 Pt1 P2 C7 -143.33(14) 2_655 . . . ?
C31 P2 C25 C26 176.4(3) . . . . ?
C7 P2 C25 C26 76.2(3) . . . . ?
Pt1 P2 C25 C26 -49.6(3) . . . . ?
C31 P2 C25 C30 -7.3(4) . . . . ?
C7 P2 C25 C30 -107.5(3) . . . . ?
Pt1 P2 C25 C30 126.7(3) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
P2 C25 C26 C27 177.1(3) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C27 C28 C29 C30 0.2(7) . . . . ?
C28 C29 C30 C25 -0.7(6) . . . . ?
C26 C25 C30 C29 0.3(6) . . . . ?
P2 C25 C30 C29 -176.0(3) . . . . ?
C25 P2 C31 C36 105.5(3) . . . . ?
C7 P2 C31 C36 -149.8(3) . . . . ?
Pt1 P2 C31 C36 -25.9(3) . . . . ?
C25 P2 C31 C32 -74.9(3) . . . . ?
C7 P2 C31 C32 29.9(3) . . . . ?
Pt1 P2 C31 C32 153.7(3) . . . . ?
C36 C31 C32 C33 0.8(6) . . . . ?
P2 C31 C32 C33 -178.9(3) . . . . ?
C31 C32 C33 C34 -0.8(6) . . . . ?
C32 C33 C34 C35 0.0(7) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C34 C35 C36 C31 -0.8(6) . . . . ?
C32 C31 C36 C35 0.0(5) . . . . ?
P2 C31 C36 C35 179.7(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ISK-465-New
_database_code_depnum_ccdc_archive 'CCDC 1405344'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;

_chemical_formula_moiety         
'C216 H180 Cl4 Fe6 N12 O12 P12 Pt4, Cl4, C H Cl3, 7(C H Cl3)'
_chemical_formula_sum            'C224 H188 Cl32 Fe6 N12 O12 P12 Pt4'
_chemical_formula_weight         5861.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.3085(7)
_cell_length_b                   22.6838(7)
_cell_length_c                   31.6313(6)
_cell_angle_alpha                90.2849(10)
_cell_angle_beta                 90.4102(6)
_cell_angle_gamma                117.1817(13)
_cell_volume                     13599.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    25335
_cell_measurement_theta_min      2.0130
_cell_measurement_theta_max      27.4816
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5808
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.795
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8268

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             13.7500
_diffrn_source_voltage           55.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            133682
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995

_diffrn_measurement_details      
;
scan:
	Number of images: 900
	           Slice: -80.0000 - 100.0000
	     Image width: 0.2000
	        Exp time: 16.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.0391
	          2theta: 25.0886
scan:
	Number of images: 300
	           Slice: -15.0000 - 45.0000
	     Image width: 0.2000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.0391
	          2theta: 25.0886
scan:
	Number of images: 300
	           Slice: -15.0000 - 45.0000
	     Image width: 0.2000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.0391
	          2theta: 25.0886
scan:
	Number of images: 300
	           Slice: -15.0000 - 45.0000
	     Image width: 0.2000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.0391
	          2theta: 25.0886
scan:
	Number of images: 300
	           Slice: -15.0000 - 45.0000
	     Image width: 0.2000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.0391
	          2theta: 25.0886
scan:
	Number of images: 270
	           Slice: -15.0000 - 39.0000
	     Image width: 0.2000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 55.0391
	          2theta: 25.0886
scan:
	Number of images: 270
	           Slice: -15.0000 - 39.0000
	     Image width: 0.2000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 55.0391
	          2theta: 25.0886
scan:
	Number of images: 270
	           Slice: -15.0000 - 39.0000
	     Image width: 0.2000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 55.0391
	          2theta: 25.0886
scan:
	Number of images: 270
	           Slice: -15.0000 - 39.0000
	     Image width: 0.2000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 55.0391
	          2theta: 25.0886

;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_reflns_number_total             47664
_reflns_number_gt                36306
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1598P)²+64.1072P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         47664
_refine_ls_number_parameters     2441
_refine_ls_number_restraints     23
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2603
_refine_ls_wR_factor_gt          0.2359
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.589
_refine_diff_density_min         -2.315
_refine_diff_density_rms         0.224


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Pt Pt -1.7033 8.3905 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.36632(2) 0.10150(2) 0.22190(2) 0.03563(11) Uani 1 d . .
Cl1 Cl -0.32447(16) 0.03829(14) 0.18310(9) 0.0521(7) Uani 1 d . .
Pt2 Pt 0.24057(2) 0.24032(2) 0.10051(2) 0.03273(11) Uani 1 d . .
Cl2 Cl 0.33229(14) 0.26552(13) 0.15065(9) 0.0467(6) Uani 1 d . .
Pt3 Pt 0.20363(2) 0.42476(2) 0.46017(2) 0.03360(11) Uani 1 d . .
Cl3 Cl 0.18456(14) 0.51903(12) 0.46591(9) 0.0443(6) Uani 1 d . .
Pt4 Pt 0.02112(2) 0.68754(2) 0.19179(2) 0.03662(11) Uani 1 d . .
Cl4 Cl -0.09362(15) 0.62169(13) 0.16427(8) 0.0458(6) Uani 1 d . .
Fe1 Fe -0.09064(10) 0.19923(11) 0.12451(8) 0.0772(7) Uani 1 d . .
Fe2 Fe 0.22314(8) 0.27341(8) 0.29170(5) 0.0421(3) Uani 1 d . .
Fe3 Fe 0.19070(11) 0.51140(9) 0.11679(6) 0.0592(5) Uani 1 d . .
Fe4 Fe 0.20622(9) 0.62277(7) 0.33134(5) 0.0448(4) Uani 1 d . .
Fe5 Fe -0.12844(15) 0.20635(15) 0.38099(10) 0.1150(12) Uani 1 d . .
Fe6 Fe -0.20976(11) 0.42560(7) 0.25386(6) 0.0572(5) Uani 1 d . .
P1 P -0.38196(14) 0.13238(13) 0.15366(9) 0.0380(6) Uani 1 d . .
P2 P -0.36126(18) 0.04527(15) 0.28276(10) 0.0501(7) Uani 1 d . .
P3 P -0.41472(13) 0.16016(13) 0.25399(9) 0.0374(6) Uani 1 d . .
P4 P 0.15470(13) 0.20274(12) 0.04995(8) 0.0341(5) Uani 1 d . .
P5 P 0.20084(13) 0.13795(11) 0.13283(8) 0.0326(5) Uani 1 d . .
P6 P 0.31034(15) 0.34523(13) 0.07245(10) 0.0442(6) Uani 1 d . .
P7 P 0.23579(14) 0.34282(13) 0.45900(8) 0.0364(6) Uani 1 d . .
P8 P 0.31705(14) 0.50722(12) 0.44860(8) 0.0362(5) Uani 1 d . .
P9 P 0.09028(15) 0.36161(13) 0.48657(8) 0.0388(6) Uani 1 d . .
P10 P 0.06665(17) 0.67141(14) 0.12823(9) 0.0451(6) Uani 1 d . .
P11 P 0.12600(15) 0.76263(12) 0.21847(9) 0.0411(6) Uani 1 d . .
P12 P -0.04330(15) 0.70385(12) 0.24570(8) 0.0382(6) Uani 1 d . .
C1 C -0.3009(7) 0.1577(7) 0.1188(4) 0.057(3) Uani 1 d . .
O1 O -0.3108(5) 0.1458(6) 0.0813(3) 0.084(3) Uani 1 d . .
N1 N -0.2397(5) 0.1899(5) 0.1385(4) 0.061(3) Uani 1 d . .
H1 H -0.239 0.1944 0.1661 0.073 Uiso 1 calc . .
C2 C -0.3235(9) 0.0921(8) 0.3335(5) 0.070(4) Uani 1 d . .
O2 O -0.3473(8) 0.0670(6) 0.3678(3) 0.100(4) Uani 1 d . .
N2 N -0.2666(6) 0.1496(6) 0.3280(4) 0.065(3) Uani 1 d . .
H2 H -0.2546 0.1608 0.3016 0.078 Uiso 1 calc . .
C3 C -0.3738(6) 0.2498(5) 0.2376(4) 0.046(3) Uani 1 d . .
O3 O -0.4083(5) 0.2805(4) 0.2379(3) 0.059(2) Uani 1 d . .
N3 N -0.3043(5) 0.2750(4) 0.2291(3) 0.046(2) Uani 1 d . .
H3 H -0.2839 0.249 0.2315 0.055 Uiso 1 calc . .
C4 C 0.0605(5) 0.1674(5) 0.0687(4) 0.046(3) Uani 1 d . .
O4 O 0.0131(4) 0.1285(4) 0.0447(3) 0.062(2) Uani 1 d . .
N4 N 0.0507(5) 0.1891(5) 0.1057(3) 0.050(2) Uani 1 d . .
H4 H 0.0885 0.2201 0.1183 0.06 Uiso 1 calc . .
C5 C 0.2057(6) 0.1461(5) 0.1924(3) 0.041(2) Uani 1 d . .
O5 O 0.2202(4) 0.1084(3) 0.2123(2) 0.0453(17) Uani 1 d . .
N5 N 0.1863(5) 0.1893(4) 0.2089(3) 0.043(2) Uani 1 d . .
H5 H 0.1818 0.2174 0.1915 0.051 Uiso 1 calc . .
C6 C 0.2692(8) 0.3990(5) 0.0539(4) 0.058(3) Uani 1 d . .
O6 O 0.2899(6) 0.4314(5) 0.0210(3) 0.079(3) Uani 1 d . .
N6 N 0.2224(5) 0.3989(4) 0.0814(3) 0.050(2) Uani 1 d . .
H6 H 0.2125 0.3729 0.1035 0.06 Uiso 1 calc . .
C7 C 0.2791(5) 0.3387(5) 0.4085(3) 0.036(2) Uani 1 d . .
O7 O 0.3210(5) 0.3156(4) 0.4080(3) 0.055(2) Uani 1 d . .
N7 N 0.2565(5) 0.3579(4) 0.3742(3) 0.0407(19) Uani 1 d . .
H7 H 0.2283 0.3759 0.3784 0.049 Uiso 1 calc . .
C8 C 0.3205(6) 0.5690(6) 0.4079(3) 0.044(2) Uani 1 d . .
O8 O 0.3666(5) 0.6253(4) 0.4105(3) 0.061(2) Uani 1 d . .
N8 N 0.2735(5) 0.5436(4) 0.3755(3) 0.041(2) Uani 1 d . .
H8 H 0.242 0.5017 0.3763 0.049 Uiso 1 calc . .
C9 C 0.0289(6) 0.2767(6) 0.4669(4) 0.049(3) Uani 1 d . .
O9 O -0.0036(5) 0.2305(4) 0.4907(3) 0.072(3) Uani 1 d . .
N9 N 0.0201(6) 0.2742(5) 0.4247(4) 0.062(3) Uani 1 d . .
H9 H 0.0487 0.3096 0.4106 0.074 Uiso 1 calc . .
C10 C 0.1473(7) 0.6555(6) 0.1265(4) 0.051(3) Uani 1 d . .
O10 O 0.1911(5) 0.6790(5) 0.0996(3) 0.065(2) Uani 1 d . .
N10 N 0.1427(5) 0.6110(4) 0.1556(3) 0.045(2) Uani 1 d . .
H10 H 0.1095 0.5992 0.1748 0.054 Uiso 1 calc . .
C11 C 0.1508(6) 0.7471(5) 0.2748(4) 0.048(3) Uani 1 d . .
O11 O 0.1925(6) 0.7926(4) 0.2952(3) 0.081(3) Uani 1 d . .
N11 N 0.1219(5) 0.6835(4) 0.2839(3) 0.044(2) Uani 1 d . .
H11 H 0.0924 0.6553 0.2654 0.053 Uiso 1 calc . .
C12 C -0.1211(6) 0.6257(5) 0.2625(3) 0.039(2) Uani 1 d . .
O12 O -0.1749(4) 0.6269(3) 0.2723(2) 0.0462(17) Uani 1 d . .
N12 N -0.1074(5) 0.5732(4) 0.2675(3) 0.0389(19) Uani 1 d . .
H12 H -0.0664 0.5772 0.259 0.047 Uiso 1 calc . .
C13 C -0.4467(6) 0.0652(5) 0.1227(3) 0.044(2) Uani 1 d . .
C14 C -0.4637(6) 0.0791(7) 0.0824(4) 0.059(3) Uani 1 d . .
H13 H -0.4436 0.1238 0.0733 0.071 Uiso 1 calc . .
C15 C -0.5096(8) 0.0290(8) 0.0551(4) 0.069(4) Uani 1 d . .
H14 H -0.521 0.0393 0.028 0.083 Uiso 1 calc . .
C16 C -0.5389(7) -0.0377(9) 0.0689(5) 0.073(4) Uani 1 d . .
H15 H -0.5699 -0.0727 0.0509 0.088 Uiso 1 calc . .
C17 C -0.5228(7) -0.0505(7) 0.1067(6) 0.077(4) Uani 1 d . .
H16 H -0.5424 -0.0953 0.1155 0.092 Uiso 1 calc . .
C18 C -0.4765(6) 0.0009(6) 0.1352(4) 0.056(3) Uani 1 d . .
H17 H -0.4668 -0.0101 0.1627 0.068 Uiso 1 calc . .
C19 C -0.4050(6) 0.1995(5) 0.1433(4) 0.045(2) Uani 1 d . .
C20 C -0.3552(6) 0.2614(5) 0.1308(4) 0.052(3) Uani 1 d . .
H18 H -0.3073 0.2704 0.1279 0.063 Uiso 1 calc . .
C21 C -0.3753(8) 0.3104(6) 0.1226(5) 0.074(4) Uani 1 d . .
H19 H -0.3409 0.3529 0.1139 0.089 Uiso 1 calc . .
C22 C -0.4434(8) 0.2988(6) 0.1269(5) 0.064(4) Uani 1 d . .
H20 H -0.4562 0.3332 0.122 0.077 Uiso 1 calc . .
C23 C -0.4941(7) 0.2360(6) 0.1384(4) 0.056(3) Uani 1 d . .
H21 H -0.5421 0.227 0.1406 0.067 Uiso 1 calc . .
C24 C -0.4748(6) 0.1873(6) 0.1467(3) 0.046(3) Uani 1 d . .
H22 H -0.5095 0.1447 0.155 0.055 Uiso 1 calc . .
C25 C -0.4495(9) -0.0190(6) 0.2931(5) 0.073(4) Uani 1 d . .
C26 C -0.4841(9) -0.0612(7) 0.2598(5) 0.083(5) Uani 1 d . .
H23 H -0.4614 -0.0561 0.2334 0.1 Uiso 1 calc . .
C27 C -0.5524(12) -0.1110(8) 0.2652(8) 0.120(8) Uani 1 d . .
H24 H -0.5752 -0.1406 0.2423 0.144 Uiso 1 calc . .
C28 C -0.5878(16) -0.1189(12) 0.3018(12) 0.169(13) Uani 1 d . .
H25 H -0.6327 -0.1559 0.3057 0.202 Uiso 1 calc . .
C29 C -0.5591(15) -0.0751(12) 0.3312(11) 0.169(13) Uani 1 d . .
H26 H -0.5864 -0.0763 0.3551 0.203 Uiso 1 calc . .
C30 C -0.4886(12) -0.0254(10) 0.3291(7) 0.118(7) Uani 1 d . .
H27 H -0.4678 0.0038 0.3525 0.142 Uiso 1 calc . .
C31 C -0.3065(6) 0.0034(5) 0.2790(4) 0.106(3) Uani 1 d . .
C32 C -0.3308(6) -0.0619(5) 0.2917(4) 0.106(3) Uani 1 d . .
H28 H -0.3782 -0.0867 0.3006 0.127 Uiso 1 calc . .
C33 C -0.2858(7) -0.0909(4) 0.2912(4) 0.106(3) Uani 1 d . .
H29 H -0.3024 -0.1356 0.2998 0.127 Uiso 1 calc . .
C34 C -0.2164(6) -0.0546(5) 0.2781(4) 0.106(3) Uani 1 d . .
H30 H -0.1857 -0.0744 0.2778 0.127 Uiso 1 calc . .
C35 C -0.1922(6) 0.0107(5) 0.2655(4) 0.106(3) Uani 1 d . .
H31 H -0.1448 0.0355 0.2566 0.127 Uiso 1 calc . .
C36 C -0.2372(7) 0.0397(4) 0.2660(4) 0.106(3) Uani 1 d . .
H32 H -0.2206 0.0844 0.2573 0.127 Uiso 1 calc . .
C37 C -0.5082(5) 0.1259(6) 0.2412(4) 0.047(3) Uani 1 d . .
C38 C -0.5448(6) 0.1628(7) 0.2479(4) 0.057(3) Uani 1 d . .
H33 H -0.5214 0.2062 0.2597 0.069 Uiso 1 calc . .
C39 C -0.6153(7) 0.1351(8) 0.2372(5) 0.069(4) Uani 1 d . .
H34 H -0.6402 0.1605 0.2401 0.083 Uiso 1 calc . .
C40 C -0.6494(6) 0.0724(9) 0.2226(5) 0.075(4) Uani 1 d . .
H35 H -0.698 0.0542 0.2153 0.09 Uiso 1 calc . .
C41 C -0.6154(8) 0.0342(8) 0.2180(5) 0.079(4) Uani 1 d . .
H36 H -0.6413 -0.0107 0.2091 0.094 Uiso 1 calc . .
C42 C -0.5417(6) 0.0608(6) 0.2263(4) 0.050(3) Uani 1 d . .
H37 H -0.5168 0.0356 0.2221 0.06 Uiso 1 calc . .
C43 C -0.4109(6) 0.1739(7) 0.3104(3) 0.051(3) Uani 1 d . .
C44 C -0.4673(8) 0.1302(8) 0.3358(4) 0.074(4) Uani 1 d . .
H38 H -0.5054 0.0922 0.3237 0.089 Uiso 1 calc . .
C45 C -0.4661(10) 0.1441(10) 0.3789(5) 0.092(5) Uani 1 d . .
H39 H -0.5058 0.1168 0.3954 0.111 Uiso 1 calc . .
C46 C -0.4115(12) 0.1942(11) 0.3978(5) 0.096(6) Uani 1 d . .
H40 H -0.4103 0.2008 0.4276 0.115 Uiso 1 calc . .
C47 C -0.3573(10) 0.2356(9) 0.3728(5) 0.081(5) Uani 1 d . .
H41 H -0.3187 0.2725 0.3855 0.098 Uiso 1 calc . .
C48 C -0.3565(7) 0.2258(7) 0.3290(4) 0.057(3) Uani 1 d . .
H42 H -0.3179 0.2556 0.3127 0.068 Uiso 1 calc . .
C49 C 0.1587(6) 0.1358(5) 0.0194(3) 0.041(2) Uani 1 d . .
C50 C 0.2235(7) 0.1357(8) 0.0181(5) 0.076(4) Uani 1 d . .
H43 H 0.2638 0.1707 0.0309 0.091 Uiso 1 calc . .
C51 C 0.2291(8) 0.0838(10) -0.0023(5) 0.095(6) Uani 1 d . .
H44 H 0.2736 0.0841 -0.0045 0.114 Uiso 1 calc . .
C52 C 0.1701(10) 0.0325(9) -0.0192(5) 0.088(5) Uani 1 d . .
H45 H 0.1731 -0.005 -0.0304 0.106 Uiso 1 calc . .
C53 C 0.1077(8) 0.0342(7) -0.0201(4) 0.062(3) Uani 1 d . .
H46 H 0.0681 0.0003 -0.0342 0.075 Uiso 1 calc . .
C54 C 0.1021(6) 0.0854(6) -0.0004(4) 0.049(3) Uani 1 d . .
H47 H 0.0578 0.0861 -0.0005 0.059 Uiso 1 calc . .
C55 C 0.1514(6) 0.2584(5) 0.0093(4) 0.046(3) Uani 1 d . .
C56 C 0.1797(8) 0.2615(6) -0.0294(4) 0.069(4) Uani 1 d . .
H48 H 0.2034 0.2358 -0.0355 0.082 Uiso 1 calc . .
C57 C 0.1738(11) 0.3021(9) -0.0597(5) 0.097(6) Uani 1 d . .
H49 H 0.1907 0.3014 -0.0873 0.117 Uiso 1 calc . .
C58 C 0.1447(11) 0.3433(8) -0.0515(6) 0.097(6) Uani 1 d . .
H50 H 0.1434 0.3724 -0.0727 0.116 Uiso 1 calc . .
C59 C 0.1166(9) 0.3422(8) -0.0114(6) 0.085(5) Uani 1 d . .
H51 H 0.0975 0.3716 -0.0044 0.102 Uiso 1 calc . .
C60 C 0.1174(7) 0.2963(6) 0.0183(4) 0.058(3) Uani 1 d . .
H52 H 0.0944 0.2914 0.0446 0.069 Uiso 1 calc . .
C61 C 0.1111(5) 0.0728(5) 0.1274(3) 0.039(2) Uani 1 d . .
C62 C 0.0926(7) 0.0236(5) 0.0951(4) 0.051(3) Uani 1 d . .
H53 H 0.1267 0.0241 0.0757 0.062 Uiso 1 calc . .
C63 C 0.0238(8) -0.0245(6) 0.0929(5) 0.066(4) Uani 1 d . .
H54 H 0.0114 -0.0577 0.0715 0.08 Uiso 1 calc . .
C64 C -0.0273(7) -0.0276(6) 0.1190(5) 0.070(4) Uani 1 d . .
H55 H -0.0743 -0.0618 0.1159 0.083 Uiso 1 calc . .
C65 C -0.0108(7) 0.0176(7) 0.1488(5) 0.064(3) Uani 1 d . .
H56 H -0.0465 0.0154 0.1675 0.077 Uiso 1 calc . .
C66 C 0.0584(6) 0.0693(6) 0.1541(4) 0.050(3) Uani 1 d . .
H57 H 0.0687 0.1014 0.1759 0.06 Uiso 1 calc . .
C67 C 0.2539(5) 0.0966(5) 0.1210(3) 0.036(2) Uani 1 d . .
C68 C 0.2313(7) 0.0309(5) 0.1337(4) 0.052(3) Uani 1 d . .
H58 H 0.1885 0.0084 0.1487 0.062 Uiso 1 calc . .
C69 C 0.2714(7) -0.0010(6) 0.1242(5) 0.062(3) Uani 1 d . .
H59 H 0.2556 -0.0457 0.1324 0.074 Uiso 1 calc . .
C70 C 0.3337(8) 0.0315(7) 0.1031(5) 0.066(4) Uani 1 d . .
H60 H 0.3606 0.0088 0.0967 0.079 Uiso 1 calc . .
C71 C 0.3577(6) 0.0956(6) 0.0911(4) 0.052(3) Uani 1 d . .
H61 H 0.4009 0.1173 0.0762 0.062 Uiso 1 calc . .
C72 C 0.3189(6) 0.1295(6) 0.1006(3) 0.046(3) Uani 1 d . .
H62 H 0.3366 0.1748 0.0933 0.056 Uiso 1 calc . .
C73 C 0.3609(6) 0.3342(6) 0.0292(4) 0.073(4) Uani 1 d . .
C74 C 0.4031(7) 0.3051(7) 0.0413(3) 0.097(5) Uani 1 d . .
H63 H 0.4076 0.297 0.0703 0.117 Uiso 1 calc . .
C75 C 0.4388(8) 0.2878(8) 0.0110(5) 0.143(6) Uani 1 d . .
H64 H 0.4676 0.2679 0.0192 0.172 Uiso 1 calc . .
C76 C 0.4322(9) 0.2996(9) -0.0315(4) 0.143(6) Uani 1 d . .
H65 H 0.4566 0.2878 -0.0523 0.172 Uiso 1 calc . .
C77 C 0.3900(9) 0.3287(9) -0.0436(3) 0.143(6) Uani 1 d . .
H66 H 0.3856 0.3368 -0.0727 0.172 Uiso 1 calc . .
C78 C 0.3544(7) 0.3460(7) -0.0133(4) 0.115(7) Uani 1 d . .
H67 H 0.3255 0.3659 -0.0216 0.138 Uiso 1 calc . .
C79 C 0.3764(8) 0.4062(8) 0.1067(6) 0.089(2) Uani 1 d . .
C80 C 0.4435(8) 0.4409(8) 0.0943(6) 0.089(2) Uani 1 d . .
H68 H 0.4585 0.4346 0.0672 0.107 Uiso 1 calc . .
C81 C 0.4939(9) 0.4907(8) 0.1258(6) 0.089(2) Uani 1 d . .
H69 H 0.5422 0.5157 0.1186 0.107 Uiso 1 calc . .
C82 C 0.4733(8) 0.4999(8) 0.1616(6) 0.089(2) Uani 1 d . .
H70 H 0.5066 0.5311 0.1807 0.107 Uiso 1 calc . .
C83 C 0.4029(8) 0.4654(8) 0.1737(6) 0.089(2) Uani 1 d . .
H71 H 0.3877 0.4746 0.2 0.107 Uiso 1 calc . .
C84 C 0.3573(9) 0.4188(8) 0.1472(6) 0.089(2) Uani 1 d . .
H72 H 0.31 0.3932 0.1561 0.107 Uiso 1 calc . .
C85 C 0.2955(6) 0.3503(5) 0.5025(3) 0.044(2) Uani 1 d . .
C86 C 0.3387(7) 0.3200(7) 0.5024(4) 0.060(3) Uani 1 d . .
H73 H 0.3373 0.2935 0.4787 0.072 Uiso 1 calc . .
C87 C 0.3835(8) 0.3269(8) 0.5354(5) 0.071(4) Uani 1 d . .
H74 H 0.4136 0.3064 0.5344 0.085 Uiso 1 calc . .
C88 C 0.3842(8) 0.3649(8) 0.5708(5) 0.075(4) Uani 1 d . .
H75 H 0.4149 0.3701 0.594 0.09 Uiso 1 calc . .
C89 C 0.3396(8) 0.3954(7) 0.5720(4) 0.066(4) Uani 1 d . .
H76 H 0.3395 0.4211 0.5958 0.079 Uiso 1 calc . .
C90 C 0.2955(7) 0.3866(6) 0.5373(4) 0.053(3) Uani 1 d . .
H77 H 0.2646 0.4062 0.5377 0.064 Uiso 1 calc . .
C91 C 0.1715(6) 0.2556(5) 0.4597(4) 0.043(2) Uani 1 d . .
C92 C 0.1638(8) 0.2166(6) 0.4965(4) 0.061(3) Uani 1 d . .
H78 H 0.1911 0.2354 0.5213 0.073 Uiso 1 calc . .
C93 C 0.1151(8) 0.1504(6) 0.4944(5) 0.071(4) Uani 1 d . .
H79 H 0.1083 0.124 0.5188 0.086 Uiso 1 calc . .
C94 C 0.0784(8) 0.1228(6) 0.4607(5) 0.069(4) Uani 1 d . .
H80 H 0.0472 0.0766 0.4609 0.083 Uiso 1 calc . .
C95 C 0.0835(7) 0.1590(6) 0.4241(5) 0.064(4) Uani 1 d . .
H81 H 0.0554 0.1381 0.3999 0.077 Uiso 1 calc . .
C96 C 0.1312(6) 0.2270(5) 0.4240(4) 0.048(3) Uani 1 d . .
H82 H 0.1356 0.2529 0.3996 0.058 Uiso 1 calc . .
C97 C 0.3868(5) 0.4900(5) 0.4289(3) 0.038(2) Uani 1 d . .
C98 C 0.3986(6) 0.4895(6) 0.3857(4) 0.047(3) Uani 1 d . .
H83 H 0.3715 0.5006 0.3662 0.056 Uiso 1 calc . .
C99 C 0.4490(7) 0.4731(7) 0.3711(4) 0.063(3) Uani 1 d . .
H84 H 0.4558 0.4721 0.3415 0.076 Uiso 1 calc . .
C100 C 0.4906(6) 0.4578(7) 0.3987(5) 0.063(4) Uani 1 d . .
H85 H 0.5263 0.4477 0.3883 0.076 Uiso 1 calc . .
C101 C 0.4786(7) 0.4579(7) 0.4409(4) 0.059(3) Uani 1 d . .
H86 H 0.5059 0.4466 0.4601 0.071 Uiso 1 calc . .
C102 C 0.4278(6) 0.4739(5) 0.4569(4) 0.047(3) Uani 1 d . .
H87 H 0.4209 0.4739 0.4865 0.057 Uiso 1 calc . .
C103 C 0.3555(6) 0.5593(5) 0.4951(3) 0.043(2) Uani 1 d . .
C104 C 0.4230(7) 0.6113(6) 0.4931(4) 0.057(3) Uani 1 d . .
H88 H 0.4493 0.6186 0.4678 0.069 Uiso 1 calc . .
C105 C 0.4530(9) 0.6534(6) 0.5284(5) 0.072(4) Uani 1 d . .
H89 H 0.4994 0.689 0.5275 0.086 Uiso 1 calc . .
C106 C 0.4110(10) 0.6405(8) 0.5657(5) 0.078(5) Uani 1 d . .
H90 H 0.4292 0.6689 0.5897 0.093 Uiso 1 calc . .
C107 C 0.3490(8) 0.5911(7) 0.5670(4) 0.064(3) Uani 1 d . .
H91 H 0.3229 0.5827 0.5925 0.077 Uiso 1 calc . .
C108 C 0.3189(7) 0.5494(6) 0.5321(4) 0.053(3) Uani 1 d . .
H92 H 0.2725 0.5138 0.5339 0.064 Uiso 1 calc . .
C109 C 0.1035(8) 0.3543(9) 0.5419(4) 0.0773(18) Uani 1 d . .
C110 C 0.1306(8) 0.4144(9) 0.5646(4) 0.0773(18) Uani 1 d . .
H93 H 0.1308 0.4524 0.5519 0.093 Uiso 1 calc . .
C111 C 0.1573(8) 0.4190(9) 0.6056(4) 0.0773(18) Uani 1 d . .
H94 H 0.1757 0.4596 0.621 0.093 Uiso 1 calc . .
C112 C 0.1561(8) 0.3619(9) 0.6236(4) 0.0773(18) Uani 1 d . .
H95 H 0.1748 0.3643 0.6513 0.093 Uiso 1 calc . .
C113 C 0.1292(8) 0.3043(9) 0.6025(4) 0.0773(18) Uani 1 d . .
H96 H 0.1277 0.2664 0.6161 0.093 Uiso 1 calc . .
C114 C 0.1025(8) 0.2974(9) 0.5602(4) 0.0773(18) Uani 1 d . .
H97 H 0.0849 0.2565 0.5452 0.093 Uiso 1 calc . .
C115 C 0.0266(6) 0.3948(6) 0.4824(4) 0.047(3) Uani 1 d . .
C116 C 0.0215(6) 0.4248(6) 0.4448(4) 0.047(3) Uani 1 d . .
H98 H 0.0537 0.4312 0.4226 0.056 Uiso 1 calc . .
C117 C -0.0292(7) 0.4447(6) 0.4401(4) 0.055(3) Uani 1 d . .
H99 H -0.0303 0.4681 0.4155 0.066 Uiso 1 calc . .
C118 C -0.0796(8) 0.4308(7) 0.4714(5) 0.072(4) Uani 1 d . .
H100 H -0.1168 0.4424 0.4673 0.086 Uiso 1 calc . .
C119 C -0.0759(7) 0.4017(7) 0.5066(5) 0.069(4) Uani 1 d . .
H101 H -0.1095 0.394 0.5281 0.083 Uiso 1 calc . .
C120 C -0.0226(7) 0.3815(7) 0.5130(4) 0.061(3) Uani 1 d . .
H102 H -0.0211 0.3593 0.5381 0.073 Uiso 1 calc . .
C121 C 0.0095(7) 0.5987(6) 0.0979(4) 0.053(3) Uani 1 d . .
C122 C -0.0283(7) 0.5380(7) 0.1166(4) 0.062(3) Uani 1 d . .
H103 H -0.0265 0.5347 0.1465 0.074 Uiso 1 calc . .
C123 C -0.0686(8) 0.4819(8) 0.0930(5) 0.077(4) Uani 1 d . .
H104 H -0.0949 0.4402 0.1061 0.093 Uiso 1 calc . .
C124 C -0.0696(10) 0.4884(11) 0.0490(6) 0.092(6) Uani 1 d . .
H105 H -0.0969 0.4499 0.0324 0.11 Uiso 1 calc . .
C125 C -0.0344(10) 0.5450(10) 0.0295(5) 0.082(5) Uani 1 d . .
H106 H -0.0373 0.5472 -0.0004 0.099 Uiso 1 calc . .
C126 C 0.0072(9) 0.6021(8) 0.0531(4) 0.073(4) Uani 1 d . .
H107 H 0.0338 0.643 0.0392 0.088 Uiso 1 calc . .
C127 C 0.0829(7) 0.7410(6) 0.0939(4) 0.054(3) Uani 1 d . .
C128 C 0.0264(8) 0.7557(6) 0.0893(4) 0.062(3) Uani 1 d . .
H108 H -0.0159 0.7314 0.1045 0.074 Uiso 1 calc . .
C129 C 0.0320(9) 0.8061(7) 0.0623(5) 0.071(4) Uani 1 d . .
H109 H -0.0072 0.8148 0.0583 0.085 Uiso 1 calc . .
C130 C 0.0936(12) 0.8433(11) 0.0414(6) 0.114(7) Uani 1 d . .
H110 H 0.0998 0.8815 0.0261 0.137 Uiso 1 calc . .
C131 C 0.1437(13) 0.8250(13) 0.0430(9) 0.165(13) Uani 1 d . .
H111 H 0.1799 0.8427 0.0226 0.198 Uiso 1 calc . .
C132 C 0.1476(11) 0.7805(11) 0.0734(7) 0.122(8) Uani 1 d . .
H112 H 0.1898 0.7775 0.0793 0.146 Uiso 1 calc . .
C133 C 0.2088(6) 0.7773(5) 0.1928(4) 0.053(3) Uani 1 d . .
C134 C 0.2437(7) 0.7415(6) 0.2039(5) 0.059(3) Uani 1 d . .
H113 H 0.2235 0.708 0.2247 0.071 Uiso 1 calc . .
C135 C 0.3059(6) 0.7520(6) 0.1864(5) 0.064(4) Uani 1 d . .
H114 H 0.3304 0.7282 0.1954 0.077 Uiso 1 calc . .
C136 C 0.3323(8) 0.7993(7) 0.1545(7) 0.101(7) Uani 1 d . .
H115 H 0.3743 0.8061 0.1405 0.122 Uiso 1 calc . .
C137 C 0.2983(10) 0.8367(8) 0.1430(7) 0.107(7) Uani 1 d . .
H116 H 0.3178 0.87 0.1221 0.129 Uiso 1 calc . .
C138 C 0.2373(9) 0.8249(7) 0.1619(6) 0.095(6) Uani 1 d . .
H117 H 0.2135 0.8498 0.1539 0.114 Uiso 1 calc . .
C139 C 0.1295(6) 0.8444(5) 0.2206(4) 0.043(2) Uani 1 d . .
C140 C 0.0806(7) 0.8549(6) 0.1957(4) 0.054(3) Uani 1 d . .
H118 H 0.051 0.8219 0.176 0.065 Uiso 1 calc . .
C141 C 0.0760(8) 0.9135(6) 0.2000(4) 0.061(3) Uani 1 d . .
H119 H 0.0418 0.92 0.184 0.073 Uiso 1 calc . .
C142 C 0.1192(8) 0.9609(6) 0.2265(5) 0.073(4) Uani 1 d . .
H120 H 0.1148 1.0005 0.2296 0.088 Uiso 1 calc . .
C143 C 0.1690(8) 0.9534(6) 0.2489(5) 0.068(4) Uani 1 d . .
H121 H 0.2009 0.9891 0.2662 0.082 Uiso 1 calc . .
C144 C 0.1749(7) 0.8948(6) 0.2475(5) 0.066(4) Uani 1 d . .
H122 H 0.2089 0.8894 0.2643 0.08 Uiso 1 calc . .
C145 C -0.0870(7) 0.7533(5) 0.2308(4) 0.053(3) Uani 1 d . .
C146 C -0.0932(8) 0.7672(6) 0.1884(4) 0.063(3) Uani 1 d . .
H123 H -0.0754 0.7501 0.1667 0.076 Uiso 1 calc . .
C147 C -0.1248(11) 0.8053(8) 0.1785(6) 0.097(3) Uani 1 d . .
H124 H -0.1282 0.8153 0.1497 0.117 Uiso 1 calc . .
C148 C -0.1521(11) 0.8297(8) 0.2090(6) 0.097(3) Uani 1 d . .
H125 H -0.1738 0.8567 0.2015 0.117 Uiso 1 calc . .
C149 C -0.1477(11) 0.8150(8) 0.2500(6) 0.097(3) Uani 1 d . .
H126 H -0.1665 0.832 0.2713 0.117 Uiso 1 calc . .
C150 C -0.1163(8) 0.7753(7) 0.2617(5) 0.071(4) Uani 1 d . .
H127 H -0.1151 0.7638 0.2905 0.085 Uiso 1 calc . .
C151 C -0.0015(6) 0.7388(5) 0.2968(3) 0.046(3) Uani 1 d . .
C152 C 0.0264(7) 0.8058(6) 0.3049(4) 0.063(3) Uani 1 d . .
H128 H 0.0246 0.8349 0.284 0.076 Uiso 1 calc . .
C153 C 0.0578(9) 0.8304(8) 0.3446(6) 0.092(6) Uani 1 d . .
H129 H 0.0758 0.8763 0.3507 0.11 Uiso 1 calc . .
C154 C 0.0630(8) 0.7878(9) 0.3759(5) 0.083(5) Uani 1 d . .
H130 H 0.0844 0.8049 0.4026 0.1 Uiso 1 calc . .
C155 C 0.0360(7) 0.7208(8) 0.3663(4) 0.066(3) Uani 1 d . .
H131 H 0.0402 0.6915 0.3861 0.079 Uiso 1 calc . .
C156 C 0.0027(6) 0.6966(6) 0.3275(3) 0.051(3) Uani 1 d . .
H132 H -0.0176 0.6504 0.3217 0.061 Uiso 1 calc . .
C157 C -0.1749(6) 0.2174(7) 0.1163(5) 0.130(5) Uani 1 d . .
C158 C -0.1581(6) 0.2004(7) 0.0767(5) 0.130(5) Uani 1 d . .
H133 H -0.1899 0.1618 0.0587 0.156 Uiso 1 calc . .
C159 C -0.0883(6) 0.2459(7) 0.0676(5) 0.130(5) Uani 1 d . .
H134 H -0.0616 0.2455 0.0418 0.156 Uiso 1 calc . .
C160 C -0.0618(6) 0.2910(7) 0.1015(5) 0.130(5) Uani 1 d . .
H135 H -0.0137 0.3296 0.1036 0.156 Uiso 1 calc . .
C161 C -0.1154(6) 0.2734(7) 0.1316(6) 0.130(5) Uani 1 d . .
H136 H -0.1124 0.2978 0.1586 0.156 Uiso 1 calc . .
C162 C -0.0142(6) 0.1678(7) 0.1275(4) 0.059(3) Uani 1 d . .
C163 C -0.0798(7) 0.1141(7) 0.1169(5) 0.071(4) Uani 1 d . .
H137 H -0.0923 0.0842 0.0916 0.086 Uiso 1 calc . .
C164 C -0.1253(7) 0.1114(8) 0.1525(5) 0.069(4) Uani 1 d . .
H138 H -0.1762 0.0784 0.1549 0.083 Uiso 1 calc . .
C165 C -0.0894(8) 0.1558(8) 0.1813(5) 0.070(4) Uani 1 d . .
H139 H -0.1088 0.1629 0.2084 0.084 Uiso 1 calc . .
C166 C -0.0205(7) 0.1926(7) 0.1677(4) 0.063(3) Uani 1 d . .
H140 H 0.0178 0.2306 0.1833 0.076 Uiso 1 calc . .
C167 C 0.1723(6) 0.1937(5) 0.2519(3) 0.042(2) Uani 1 d . .
C168 C 0.1254(6) 0.2157(6) 0.2663(3) 0.050(3) Uani 1 d . .
H141 H 0.0978 0.2317 0.2482 0.06 Uiso 1 calc . .
C169 C 0.1230(6) 0.2117(6) 0.3105(4) 0.051(3) Uani 1 d . .
H142 H 0.093 0.2235 0.3295 0.061 Uiso 1 calc . .
C170 C 0.1717(7) 0.1876(6) 0.3234(4) 0.055(3) Uani 1 d . .
H143 H 0.1816 0.1796 0.3532 0.067 Uiso 1 calc . .
C171 C 0.2020(6) 0.1764(5) 0.2873(3) 0.046(3) Uani 1 d . .
H144 H 0.2374 0.1589 0.2865 0.055 Uiso 1 calc . .
C172 C 0.2735(6) 0.3519(5) 0.3320(3) 0.045(2) Uani 1 d . .
C173 C 0.2431(7) 0.3706(6) 0.2968(4) 0.052(3) Uani 1 d . .
H145 H 0.2072 0.3874 0.2984 0.063 Uiso 1 calc . .
C174 C 0.2740(9) 0.3605(7) 0.2594(4) 0.071(4) Uani 1 d . .
H146 H 0.2629 0.3685 0.2298 0.085 Uiso 1 calc . .
C175 C 0.3233(8) 0.3365(7) 0.2713(5) 0.077(4) Uani 1 d . .
H147 H 0.352 0.3245 0.2513 0.092 Uiso 1 calc . .
C176 C 0.3230(6) 0.3308(6) 0.3159(4) 0.055(3) Uani 1 d . .
H148 H 0.3518 0.3148 0.3331 0.066 Uiso 1 calc . .
C177 C 0.1878(8) 0.4391(7) 0.0764(4) 0.067(3) Uani 1 d . .
C178 C 0.1184(8) 0.4175(8) 0.0976(6) 0.089(4) Uani 1 d . .
H149 H 0.093 0.3777 0.1157 0.107 Uiso 1 calc . .
C179 C 0.0952(12) 0.4663(11) 0.0856(8) 0.122(7) Uani 1 d . .
H150 H 0.0505 0.4669 0.0944 0.147 Uiso 1 calc . .
C180 C 0.1480(16) 0.5133(12) 0.0604(7) 0.127(7) Uani 1 d . .
H151 H 0.1464 0.5533 0.0483 0.152 Uiso 1 calc . .
C181 C 0.2064(12) 0.4971(8) 0.0548(5) 0.094(4) Uani 1 d . .
H152 H 0.2503 0.5224 0.0381 0.113 Uiso 1 calc . .
C182 C 0.1898(6) 0.5816(5) 0.1567(4) 0.048(3) Uani 1 d . .
C183 C 0.1731(8) 0.5216(7) 0.1797(4) 0.067(4) Uani 1 d . .
H153 H 0.1294 0.4945 0.1961 0.081 Uiso 1 calc . .
C184 C 0.2339(8) 0.5096(7) 0.1745(4) 0.066(4) Uani 1 d . .
H154 H 0.2384 0.4709 0.1862 0.08 Uiso 1 calc . .
C185 C 0.2827(8) 0.5577(7) 0.1500(5) 0.066(4) Uani 1 d . .
H155 H 0.3291 0.5606 0.1415 0.079 Uiso 1 calc . .
C186 C 0.2566(7) 0.6039(6) 0.1390(4) 0.060(3) Uani 1 d . .
H156 H 0.2817 0.6446 0.1215 0.072 Uiso 1 calc . .
C187 C 0.2730(7) 0.5819(5) 0.3409(3) 0.045(3) Uani 1 d . .
C188 C 0.2280(8) 0.5515(6) 0.3050(4) 0.059(3) Uani 1 d . .
H157 H 0.1944 0.5035 0.3013 0.071 Uiso 1 calc . .
C189 C 0.2408(9) 0.6037(7) 0.2749(4) 0.065(4) Uani 1 d . .
H158 H 0.2174 0.5985 0.2466 0.078 Uiso 1 calc . .
C190 C 0.2933(8) 0.6642(7) 0.2932(4) 0.062(3) Uani 1 d . .
H159 H 0.3127 0.709 0.28 0.075 Uiso 1 calc . .
C191 C 0.3118(7) 0.6500(7) 0.3337(4) 0.061(3) Uani 1 d . .
H160 H 0.3468 0.6832 0.3538 0.074 Uiso 1 calc . .
C192 C 0.1352(6) 0.6580(6) 0.3215(4) 0.050(3) Uani 1 d . .
C193 C 0.1001(6) 0.5908(6) 0.3324(4) 0.061(4) Uani 1 d . .
H161 H 0.0634 0.5538 0.3153 0.074 Uiso 1 calc . .
C194 C 0.1265(8) 0.5861(8) 0.3736(4) 0.069(4) Uani 1 d . .
H162 H 0.1118 0.5442 0.3898 0.083 Uiso 1 calc . .
C195 C 0.1761(8) 0.6472(7) 0.3866(4) 0.065(4) Uani 1 d . .
H163 H 0.2033 0.6572 0.4139 0.078 Uiso 1 calc . .
C196 C 0.1819(8) 0.6941(7) 0.3561(4) 0.064(3) Uani 1 d . .
H164 H 0.2136 0.7429 0.3575 0.076 Uiso 1 calc . .
C197 C -0.0295(10) 0.2215(10) 0.4009(8) 0.118(4) Uani 1 d . .
C198 C -0.0350(10) 0.2227(10) 0.3562(8) 0.118(4) Uani 1 d . .
H165 H -0.0052 0.2616 0.3383 0.141 Uiso 1 calc . .
C199 C -0.0868(11) 0.1628(10) 0.3406(8) 0.118(4) Uani 1 d . .
H166 H -0.1002 0.151 0.3102 0.141 Uiso 1 calc . .
C200 C -0.1171(11) 0.1234(10) 0.3745(8) 0.118(4) Uani 1 d . .
H167 H -0.1571 0.0775 0.3727 0.141 Uiso 1 calc . .
C201 C -0.0832(10) 0.1580(9) 0.4146(8) 0.118(4) Uani 1 d . .
H168 H -0.0937 0.1407 0.4441 0.141 Uiso 1 calc . .
C202 C -0.2247(7) 0.1932(7) 0.3578(5) 0.128(5) Uani 1 d . .
C203 C -0.1700(7) 0.2588(7) 0.3486(5) 0.128(5) Uani 1 d . .
H169 H -0.1558 0.2782 0.3198 0.154 Uiso 1 calc . .
C204 C -0.1383(7) 0.2910(7) 0.3881(5) 0.128(5) Uani 1 d . .
H170 H -0.0987 0.3368 0.3916 0.154 Uiso 1 calc . .
C205 C -0.1734(7) 0.2454(7) 0.4218(5) 0.128(5) Uani 1 d . .
H171 H -0.1624 0.2539 0.4527 0.154 Uiso 1 calc . .
C206 C -0.2268(7) 0.1849(7) 0.4031(5) 0.128(5) Uani 1 d . .
H172 H -0.2589 0.1441 0.4187 0.154 Uiso 1 calc . .
C207 C -0.1560(6) 0.5114(5) 0.2860(3) 0.047(3) Uani 1 d . .
C208 C -0.2287(6) 0.4877(5) 0.2930(4) 0.049(3) Uani 1 d . .
H173 H -0.2581 0.5107 0.2869 0.059 Uiso 1 calc . .
C209 C -0.2514(8) 0.4229(6) 0.3116(4) 0.065(4) Uani 1 d . .
H174 H -0.3008 0.3922 0.32 0.078 Uiso 1 calc . .
C210 C -0.1929(8) 0.4105(6) 0.3163(4) 0.065(4) Uani 1 d . .
H175 H -0.1943 0.369 0.3279 0.078 Uiso 1 calc . .
C211 C -0.1329(8) 0.4641(5) 0.3000(4) 0.057(3) Uani 1 d . .
H176 H -0.084 0.4688 0.2987 0.069 Uiso 1 calc . .
C212 C -0.2622(8) 0.3425(6) 0.2163(4) 0.064(3) Uani 1 d . .
C213 C -0.2802(11) 0.3903(6) 0.2054(4) 0.082(4) Uani 1 d . .
H177 H -0.3293 0.3855 0.2061 0.098 Uiso 1 calc . .
C214 C -0.2207(16) 0.4471(9) 0.1923(6) 0.128(7) Uani 1 d . .
H178 H -0.2196 0.4889 0.1816 0.153 Uiso 1 calc . .
C215 C -0.1665(14) 0.4339(8) 0.1963(6) 0.124(8) Uani 1 d . .
H179 H -0.1167 0.4655 0.1893 0.149 Uiso 1 calc . .
C216 C -0.1890(9) 0.3679(7) 0.2128(5) 0.095(5) Uani 1 d . .
H180 H -0.1598 0.3444 0.2179 0.114 Uiso 1 calc . .
Cl5 Cl -0.20639(17) 0.20680(18) 0.23854(14) 0.0747(10) Uani 1 d . .
Cl6 Cl 0.16747(16) 0.30422(14) 0.15935(9) 0.0492(6) Uani 1 d . .
Cl7 Cl 0.13125(17) 0.39606(17) 0.36879(9) 0.0558(7) Uani 1 d . .
Cl8 Cl 0.02476(16) 0.56220(13) 0.22757(9) 0.0503(6) Uani 1 d . .
C217 C 0.0420(9) 0.3647(8) 0.2688(6) 0.086(5) Uiso 1 d . .
H181 H 0.0613 0.3644 0.2977 0.104 Uiso 1 calc . .
Cl9 Cl 0.0969(3) 0.3615(2) 0.23135(15) 0.0946(12) Uiso 1 d . .
Cl10 Cl -0.0435(3) 0.2960(3) 0.2625(2) 0.1211(17) Uiso 1 d . .
Cl11 Cl 0.0316(3) 0.4371(3) 0.26202(19) 0.1143(16) Uiso 1 d . .
C218 C 0.0232(12) 0.0303(14) 0.3096(7) 0.150(11) Uani 1 d . .
H182 H 0.0557 0.0763 0.3005 0.18 Uiso 1 calc . .
Cl12 Cl -0.0138(7) -0.0076(10) 0.2659(5) 0.305(5) Uani 1 d . .
Cl13 Cl 0.0749(7) 0.0067(10) 0.3353(5) 0.305(5) Uani 1 d . .
Cl14 Cl -0.0344(7) 0.0394(9) 0.3383(5) 0.305(5) Uani 1 d . .
C219 C 0.5451(13) 0.3792(10) 0.2813(9) 0.138(9) Uani 1 d . .
H183 H 0.5842 0.3686 0.2734 0.165 Uiso 1 calc . .
Cl15 Cl 0.4999(5) 0.3718(7) 0.2337(3) 0.230(6) Uani 1 d . .
Cl16 Cl 0.4951(4) 0.3175(3) 0.3157(2) 0.132(2) Uani 1 d . .
Cl17 Cl 0.5855(5) 0.4537(4) 0.3016(4) 0.246(7) Uani 1 d . .
C220 C 0.3719(14) 0.7461(9) 0.4607(7) 0.125(8) Uani 1 d . .
H184 H 0.376 0.7081 0.4472 0.15 Uiso 1 calc . .
Cl18 Cl 0.3040(5) 0.7146(5) 0.4982(3) 0.188(4) Uani 1 d . .
Cl19 Cl 0.4517(5) 0.7978(4) 0.4846(3) 0.185(3) Uani 1 d . .
Cl20 Cl 0.3516(7) 0.7889(4) 0.4213(3) 0.230(6) Uani 1 d . .
C221 C 0.6985(10) 0.5003(10) 0.0622(8) 0.113(7) Uani 1 d . .
H185 H 0.715 0.5358 0.0404 0.135 Uiso 1 calc . .
Cl21 Cl 0.6921(4) 0.5360(5) 0.1122(3) 0.174(3) Uani 1 d . .
Cl22 Cl 0.7640(3) 0.4774(3) 0.0711(3) 0.145(3) Uani 1 d . .
Cl23 Cl 0.6164(4) 0.4367(4) 0.0459(3) 0.153(3) Uani 1 d . .
C222 C 0.3488(11) 1.0029(12) -0.0497(6) 0.108(7) Uani 1 d . .
H186 H 0.3769 0.9829 -0.0632 0.13 Uiso 1 calc . .
Cl24 Cl 0.2831(6) 0.9928(6) -0.08253(19) 0.211(5) Uani 1 d . .
Cl25 Cl 0.4073(5) 1.0877(4) -0.0370(3) 0.182(4) Uani 1 d . .
Cl26 Cl 0.3176(4) 0.9635(4) -0.00168(19) 0.133(2) Uani 1 d . .
C223 C 0.3319(12) 0.1817(9) 0.4018(9) 0.127(9) Uani 1 d . .
H187 H 0.3356 0.2272 0.3998 0.153 Uiso 1 calc . .
Cl27 Cl 0.3938(5) 0.1848(4) 0.4390(4) 0.202(4) Uani 1 d . .
Cl28 Cl 0.2493(4) 0.1299(4) 0.4186(3) 0.166(3) Uani 1 d . .
Cl29 Cl 0.3500(5) 0.1607(5) 0.3533(3) 0.180(3) Uani 1 d . .
C224 C 0.0812(14) 0.9167(12) 0.4807(8) 0.128(8) Uiso 1 d . .
H188 H 0.0451 0.8755 0.4943 0.154 Uiso 1 calc . .
Cl30 Cl 0.1081(6) 0.9862(5) 0.5169(3) 0.199(4) Uiso 1 d . .
Cl31 Cl 0.0478(6) 0.9331(6) 0.4391(4) 0.215(4) Uiso 1 d . .
Cl32 Cl 0.1552(7) 0.9080(6) 0.4696(4) 0.234(5) Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 P3 2.263(3) . ?
Pt1 P1 2.341(3) . ?
Pt1 P2 2.344(3) . ?
Pt1 Cl1 2.350(3) . ?
Pt2 P4 2.270(2) . ?
Pt2 P5 2.323(2) . ?
Pt2 P6 2.339(3) . ?
Pt2 Cl2 2.364(2) . ?
Pt3 P7 2.256(2) . ?
Pt3 P8 2.316(3) . ?
Pt3 P9 2.337(3) . ?
Pt3 Cl3 2.358(2) . ?
Pt4 P11 2.256(3) . ?
Pt4 P12 2.328(3) . ?
Pt4 P10 2.337(3) . ?
Pt4 Cl4 2.364(3) . ?
Fe1 C164 1.995(14) . ?
Fe1 C161 1.993(13) . ?
Fe1 C160 2.024(12) . ?
Fe1 C157 2.032(11) . ?
Fe1 C162 2.057(12) . ?
Fe1 C165 2.059(15) . ?
Fe1 C163 2.059(15) . ?
Fe1 C166 2.073(15) . ?
Fe1 C159 2.082(14) . ?
Fe1 C158 2.087(15) . ?
Fe2 C170 2.019(12) . ?
Fe2 C172 2.039(11) . ?
Fe2 C171 2.040(10) . ?
Fe2 C169 2.041(12) . ?
Fe2 C168 2.042(12) . ?
Fe2 C167 2.048(11) . ?
Fe2 C173 2.050(12) . ?
Fe2 C174 2.050(13) . ?
Fe2 C176 2.061(12) . ?
Fe2 C175 2.065(15) . ?
Fe3 C180 2.006(16) . ?
Fe3 C185 2.033(14) . ?
Fe3 C182 2.035(11) . ?
Fe3 C186 2.037(12) . ?
Fe3 C181 2.040(16) . ?
Fe3 C184 2.047(12) . ?
Fe3 C177 2.052(12) . ?
Fe3 C179 2.054(16) . ?
Fe3 C183 2.058(14) . ?
Fe3 C178 2.063(14) . ?
Fe4 C195 2.026(13) . ?
Fe4 C194 2.029(14) . ?
Fe4 C192 2.030(11) . ?
Fe4 C193 2.035(12) . ?
Fe4 C191 2.044(13) . ?
Fe4 C187 2.045(11) . ?
Fe4 C188 2.049(12) . ?
Fe4 C189 2.054(13) . ?
Fe4 C190 2.058(14) . ?
Fe4 C196 2.063(14) . ?
Fe5 C200 2.014(16) . ?
Fe5 C198 2.02(2) . ?
Fe5 C204 2.037(12) . ?
Fe5 C205 2.037(13) . ?
Fe5 C203 2.052(14) . ?
Fe5 C206 2.052(15) . ?
Fe5 C202 2.061(12) . ?
Fe5 C199 2.05(2) . ?
Fe5 C201 2.056(19) . ?
Fe5 C197 2.067(16) . ?
Fe6 C207 2.015(11) . ?
Fe6 C215 2.017(17) . ?
Fe6 C213 2.025(16) . ?
Fe6 C209 2.025(13) . ?
Fe6 C216 2.028(15) . ?
Fe6 C214 2.05(2) . ?
Fe6 C208 2.047(12) . ?
Fe6 C211 2.054(14) . ?
Fe6 C212 2.060(11) . ?
Fe6 C210 2.062(12) . ?
P1 C13 1.797(12) . ?
P1 C19 1.832(10) . ?
P1 C1 1.913(12) . ?
P2 C25 1.811(15) . ?
P2 C31 1.813(8) . ?
P2 C2 1.881(14) . ?
P3 C43 1.803(11) . ?
P3 C37 1.819(10) . ?
P3 C3 1.887(10) . ?
P4 C55 1.828(10) . ?
P4 C49 1.831(10) . ?
P4 C4 1.890(11) . ?
P5 C67 1.807(9) . ?
P5 C61 1.811(10) . ?
P5 C5 1.889(10) . ?
P6 C79 1.804(16) . ?
P6 C73 1.833(9) . ?
P6 C6 1.892(11) . ?
P7 C85 1.821(10) . ?
P7 C91 1.822(11) . ?
P7 C7 1.873(10) . ?
P8 C97 1.815(10) . ?
P8 C103 1.819(11) . ?
P8 C8 1.885(10) . ?
P9 C109 1.792(13) . ?
P9 C115 1.834(11) . ?
P9 C9 1.866(12) . ?
P10 C121 1.804(12) . ?
P10 C127 1.820(11) . ?
P10 C10 1.911(12) . ?
P11 C139 1.823(10) . ?
P11 C133 1.836(13) . ?
P11 C11 1.935(11) . ?
P12 C145 1.815(11) . ?
P12 C151 1.831(12) . ?
P12 C12 1.874(11) . ?
C1 O1 1.209(16) . ?
C1 N1 1.316(17) . ?
N1 C157 1.422(15) . ?
N1 H1 0.88 . ?
C2 O2 1.227(19) . ?
C2 N2 1.33(2) . ?
N2 C202 1.357(15) . ?
N2 H2 0.88 . ?
C3 O3 1.224(12) . ?
C3 N3 1.351(14) . ?
N3 C212 1.438(14) . ?
N3 H3 0.88 . ?
C4 O4 1.242(13) . ?
C4 N4 1.323(15) . ?
N4 C162 1.424(15) . ?
N4 H4 0.88 . ?
C5 O5 1.211(12) . ?
C5 N5 1.334(13) . ?
N5 C167 1.407(13) . ?
N5 H5 0.88 . ?
C6 O6 1.238(15) . ?
C6 N6 1.325(17) . ?
N6 C177 1.421(14) . ?
N6 H6 0.88 . ?
C7 O7 1.223(12) . ?
C7 N7 1.337(13) . ?
N7 C172 1.407(13) . ?
N7 H7 0.88 . ?
C8 O8 1.206(14) . ?
C8 N8 1.355(14) . ?
N8 C187 1.404(13) . ?
N8 H8 0.88 . ?
C9 O9 1.223(15) . ?
C9 N9 1.346(16) . ?
N9 C197 1.393(18) . ?
N9 H9 0.88 . ?
C10 O10 1.201(14) . ?
C10 N10 1.341(14) . ?
N10 C182 1.436(14) . ?
N10 H10 0.88 . ?
C11 O11 1.190(14) . ?
C11 N11 1.318(13) . ?
N11 C192 1.408(13) . ?
N11 H11 0.88 . ?
C12 O12 1.204(12) . ?
C12 N12 1.360(12) . ?
N12 C207 1.438(13) . ?
N12 H12 0.88 . ?
C13 C18 1.360(16) . ?
C13 C14 1.401(16) . ?
C14 C15 1.398(19) . ?
C14 H13 0.95 . ?
C15 C16 1.42(2) . ?
C15 H14 0.95 . ?
C16 C17 1.31(2) . ?
C16 H15 0.95 . ?
C17 C18 1.440(18) . ?
C17 H16 0.95 . ?
C18 H17 0.95 . ?
C19 C20 1.378(15) . ?
C19 C24 1.387(15) . ?
C20 C21 1.389(17) . ?
C20 H18 0.95 . ?
C21 C22 1.36(2) . ?
C21 H19 0.95 . ?
C22 C23 1.391(19) . ?
C22 H20 0.95 . ?
C23 C24 1.370(15) . ?
C23 H21 0.95 . ?
C24 H22 0.95 . ?
C25 C26 1.38(2) . ?
C25 C30 1.38(2) . ?
C26 C27 1.39(3) . ?
C26 H23 0.95 . ?
C27 C28 1.35(3) . ?
C27 H24 0.95 . ?
C28 C29 1.28(4) . ?
C28 H25 0.95 . ?
C29 C30 1.41(3) . ?
C29 H26 0.95 . ?
C30 H27 0.95 . ?
C31 C32 1.39 . ?
C31 C36 1.39 . ?
C32 C33 1.39 . ?
C32 H28 0.95 . ?
C33 C34 1.39 . ?
C33 H29 0.95 . ?
C34 C35 1.39 . ?
C34 H30 0.95 . ?
C35 C36 1.39 . ?
C35 H31 0.95 . ?
C36 H32 0.95 . ?
C37 C42 1.391(17) . ?
C37 C38 1.394(17) . ?
C38 C39 1.378(17) . ?
C38 H33 0.95 . ?
C39 C40 1.34(2) . ?
C39 H34 0.95 . ?
C40 C41 1.37(2) . ?
C40 H35 0.95 . ?
C41 C42 1.423(18) . ?
C41 H36 0.95 . ?
C42 H37 0.95 . ?
C43 C48 1.348(17) . ?
C43 C44 1.417(18) . ?
C44 C45 1.39(2) . ?
C44 H38 0.95 . ?
C45 C46 1.33(3) . ?
C45 H39 0.95 . ?
C46 C47 1.37(3) . ?
C46 H40 0.95 . ?
C47 C48 1.40(2) . ?
C47 H41 0.95 . ?
C48 H42 0.95 . ?
C49 C54 1.371(15) . ?
C49 C50 1.382(16) . ?
C50 C51 1.391(19) . ?
C50 H43 0.95 . ?
C51 C52 1.37(2) . ?
C51 H44 0.95 . ?
C52 C53 1.35(2) . ?
C52 H45 0.95 . ?
C53 C54 1.368(16) . ?
C53 H46 0.95 . ?
C54 H47 0.95 . ?
C55 C56 1.356(18) . ?
C55 C60 1.385(16) . ?
C56 C57 1.38(2) . ?
C56 H48 0.95 . ?
C57 C58 1.36(3) . ?
C57 H49 0.95 . ?
C58 C59 1.40(3) . ?
C58 H50 0.95 . ?
C59 C60 1.412(18) . ?
C59 H51 0.95 . ?
C60 H52 0.95 . ?
C61 C66 1.383(16) . ?
C61 C62 1.424(15) . ?
C62 C63 1.370(18) . ?
C62 H53 0.95 . ?
C63 C64 1.35(2) . ?
C63 H54 0.95 . ?
C64 C65 1.31(2) . ?
C64 H55 0.95 . ?
C65 C66 1.411(18) . ?
C65 H56 0.95 . ?
C66 H57 0.95 . ?
C67 C72 1.402(15) . ?
C67 C68 1.403(14) . ?
C68 C69 1.382(16) . ?
C68 H58 0.95 . ?
C69 C70 1.371(19) . ?
C69 H59 0.95 . ?
C70 C71 1.360(18) . ?
C70 H60 0.95 . ?
C71 C72 1.396(15) . ?
C71 H61 0.95 . ?
C72 H62 0.95 . ?
C73 C74 1.39 . ?
C73 C78 1.39 . ?
C74 C75 1.39 . ?
C74 H63 0.95 . ?
C75 C76 1.39 . ?
C75 H64 0.95 . ?
C76 C77 1.39 . ?
C76 H65 0.95 . ?
C77 C78 1.39 . ?
C77 H66 0.95 . ?
C78 H67 0.95 . ?
C79 C80 1.34(2) . ?
C79 C84 1.41(2) . ?
C80 C81 1.51(2) . ?
C80 H68 0.95 . ?
C81 C82 1.27(2) . ?
C81 H69 0.95 . ?
C82 C83 1.39(2) . ?
C82 H70 0.95 . ?
C83 C84 1.34(2) . ?
C83 H71 0.95 . ?
C84 H72 0.95 . ?
C85 C90 1.371(16) . ?
C85 C86 1.376(15) . ?
C86 C87 1.370(17) . ?
C86 H73 0.95 . ?
C87 C88 1.41(2) . ?
C87 H74 0.95 . ?
C88 C89 1.41(2) . ?
C88 H75 0.95 . ?
C89 C90 1.392(16) . ?
C89 H76 0.95 . ?
C90 H77 0.95 . ?
C91 C96 1.380(16) . ?
C91 C92 1.430(15) . ?
C92 C93 1.382(19) . ?
C92 H78 0.95 . ?
C93 C94 1.29(2) . ?
C93 H79 0.95 . ?
C94 C95 1.40(2) . ?
C94 H80 0.95 . ?
C95 C96 1.407(17) . ?
C95 H81 0.95 . ?
C96 H82 0.95 . ?
C97 C98 1.394(15) . ?
C97 C102 1.401(14) . ?
C98 C99 1.370(16) . ?
C98 H83 0.95 . ?
C99 C100 1.393(18) . ?
C99 H84 0.95 . ?
C100 C101 1.363(19) . ?
C100 H85 0.95 . ?
C101 C102 1.388(16) . ?
C101 H86 0.95 . ?
C102 H87 0.95 . ?
C103 C108 1.373(16) . ?
C103 C104 1.383(18) . ?
C104 C105 1.409(17) . ?
C104 H88 0.95 . ?
C105 C106 1.44(2) . ?
C105 H89 0.95 . ?
C106 C107 1.29(2) . ?
C106 H90 0.95 . ?
C107 C108 1.399(17) . ?
C107 H91 0.95 . ?
C108 H92 0.95 . ?
C109 C110 1.40(2) . ?
C109 C114 1.41(2) . ?
C110 C111 1.397(18) . ?
C110 H93 0.95 . ?
C111 C112 1.41(2) . ?
C111 H94 0.95 . ?
C112 C113 1.34(2) . ?
C112 H95 0.95 . ?
C113 C114 1.429(19) . ?
C113 H96 0.95 . ?
C114 H97 0.95 . ?
C115 C120 1.361(16) . ?
C115 C116 1.400(16) . ?
C116 C117 1.355(15) . ?
C116 H98 0.95 . ?
C117 C118 1.39(2) . ?
C117 H99 0.95 . ?
C118 C119 1.32(2) . ?
C118 H100 0.95 . ?
C119 C120 1.418(18) . ?
C119 H101 0.95 . ?
C120 H102 0.95 . ?
C121 C122 1.378(19) . ?
C121 C126 1.423(17) . ?
C122 C123 1.377(18) . ?
C122 H103 0.95 . ?
C123 C124 1.40(2) . ?
C123 H104 0.95 . ?
C124 C125 1.31(3) . ?
C124 H105 0.95 . ?
C125 C126 1.40(2) . ?
C125 H106 0.95 . ?
C126 H107 0.95 . ?
C127 C128 1.398(18) . ?
C127 C132 1.42(2) . ?
C128 C129 1.390(16) . ?
C128 H108 0.95 . ?
C129 C130 1.37(3) . ?
C129 H109 0.95 . ?
C130 C131 1.31(3) . ?
C130 H110 0.95 . ?
C131 C132 1.43(2) . ?
C131 H111 0.95 . ?
C132 H112 0.95 . ?
C133 C134 1.374(16) . ?
C133 C138 1.381(18) . ?
C134 C135 1.358(18) . ?
C134 H113 0.95 . ?
C135 C136 1.40(2) . ?
C135 H114 0.95 . ?
C136 C137 1.39(2) . ?
C136 H115 0.95 . ?
C137 C138 1.35(2) . ?
C137 H116 0.95 . ?
C138 H117 0.95 . ?
C139 C144 1.389(17) . ?
C139 C140 1.408(16) . ?
C140 C141 1.382(16) . ?
C140 H118 0.95 . ?
C141 C142 1.34(2) . ?
C141 H119 0.95 . ?
C142 C143 1.34(2) . ?
C142 H120 0.95 . ?
C143 C144 1.392(18) . ?
C143 H121 0.95 . ?
C144 H122 0.95 . ?
C145 C150 1.373(18) . ?
C145 C146 1.400(17) . ?
C146 C147 1.352(18) . ?
C146 H123 0.95 . ?
C147 C148 1.37(2) . ?
C147 H124 0.95 . ?
C148 C149 1.36(2) . ?
C148 H125 0.95 . ?
C149 C150 1.395(18) . ?
C149 H126 0.95 . ?
C150 H127 0.95 . ?
C151 C152 1.377(16) . ?
C151 C156 1.397(16) . ?
C152 C153 1.40(2) . ?
C152 H128 0.95 . ?
C153 C154 1.42(2) . ?
C153 H129 0.95 . ?
C154 C155 1.39(2) . ?
C154 H130 0.95 . ?
C155 C156 1.391(17) . ?
C155 H131 0.95 . ?
C156 H132 0.95 . ?
C157 C161 1.403(10) . ?
C157 C158 1.403(10) . ?
C158 C159 1.403(10) . ?
C158 H133 1 . ?
C159 C160 1.403(10) . ?
C159 H134 1 . ?
C160 C161 1.403(10) . ?
C160 H135 1 . ?
C161 H136 1 . ?
C162 C163 1.408(19) . ?
C162 C166 1.420(19) . ?
C163 C164 1.473(19) . ?
C163 H137 1 . ?
C164 C165 1.31(2) . ?
C164 H138 1 . ?
C165 C166 1.39(2) . ?
C165 H139 1 . ?
C166 H140 1 . ?
C167 C168 1.382(15) . ?
C167 C171 1.428(14) . ?
C168 C169 1.401(16) . ?
C168 H141 1 . ?
C169 C170 1.434(17) . ?
C169 H142 1 . ?
C170 C171 1.393(16) . ?
C170 H143 1 . ?
C171 H144 1 . ?
C172 C176 1.439(16) . ?
C172 C173 1.442(16) . ?
C173 C174 1.426(18) . ?
C173 H145 1 . ?
C174 C175 1.44(2) . ?
C174 H146 1 . ?
C175 C176 1.420(19) . ?
C175 H147 1 . ?
C176 H148 1 . ?
C177 C181 1.37(2) . ?
C177 C178 1.49(2) . ?
C178 C179 1.45(2) . ?
C178 H149 1 . ?
C179 C180 1.40(3) . ?
C179 H150 1 . ?
C180 C181 1.46(3) . ?
C180 H151 1 . ?
C181 H152 1 . ?
C182 C186 1.398(18) . ?
C182 C183 1.442(18) . ?
C183 C184 1.449(19) . ?
C183 H153 1 . ?
C184 C185 1.36(2) . ?
C184 H154 1 . ?
C185 C186 1.437(17) . ?
C185 H155 1 . ?
C186 H156 1 . ?
C187 C191 1.401(17) . ?
C187 C188 1.433(16) . ?
C188 C189 1.450(17) . ?
C188 H157 1 . ?
C189 C190 1.43(2) . ?
C189 H158 1 . ?
C190 C191 1.420(17) . ?
C190 H159 1 . ?
C191 H160 1 . ?
C192 C193 1.403(16) . ?
C192 C196 1.444(17) . ?
C193 C194 1.440(17) . ?
C193 H161 1 . ?
C194 C195 1.36(2) . ?
C194 H162 1 . ?
C195 C196 1.403(18) . ?
C195 H163 1 . ?
C196 H164 1 . ?
C197 C198 1.42(3) . ?
C197 C201 1.44(3) . ?
C198 C199 1.39(2) . ?
C198 H165 1 . ?
C199 C200 1.36(3) . ?
C199 H166 1 . ?
C200 C201 1.48(2) . ?
C200 H167 1 . ?
C201 H168 1 . ?
C202 C203 1.443(10) . ?
C202 C206 1.443(10) . ?
C203 C204 1.443(10) . ?
C203 H169 1 . ?
C204 C205 1.443(10) . ?
C204 H170 1 . ?
C205 C206 1.443(10) . ?
C205 H171 1 . ?
C206 H172 1 . ?
C207 C208 1.408(17) . ?
C207 C211 1.439(15) . ?
C208 C209 1.450(16) . ?
C208 H173 1 . ?
C209 C210 1.40(2) . ?
C209 H174 1 . ?
C210 C211 1.405(19) . ?
C210 H175 1 . ?
C211 H176 1 . ?
C212 C213 1.35(2) . ?
C212 C216 1.40(2) . ?
C213 C214 1.40(3) . ?
C213 H177 1 . ?
C214 C215 1.32(3) . ?
C214 H178 1 . ?
C215 C216 1.45(3) . ?
C215 H179 1 . ?
C216 H180 1 . ?
Cl5 Cl10 3.202(7) . ?
Cl6 Cl9 3.308(6) . ?
Cl7 C217 3.574(19) . ?
Cl8 Cl11 3.110(6) . ?
C217 Cl9 1.696(18) . ?
C217 Cl11 1.769(17) . ?
C217 Cl10 1.784(18) . ?
C217 H181 1 . ?
C218 Cl12 1.619(17) . ?
C218 Cl14 1.619(17) . ?
C218 Cl13 1.64(3) . ?
C218 H182 1 . ?
C219 Cl17 1.63(2) . ?
C219 Cl16 1.72(2) . ?
C219 Cl15 1.75(3) . ?
C219 H183 1 . ?
C220 Cl19 1.73(3) . ?
C220 Cl20 1.75(2) . ?
C220 Cl18 1.76(2) . ?
C220 H184 1 . ?
C221 Cl22 1.72(2) . ?
C221 Cl23 1.76(2) . ?
C221 Cl21 1.81(3) . ?
C221 H185 1 . ?
C222 Cl24 1.666(19) . ?
C222 Cl26 1.74(2) . ?
C222 Cl25 1.79(2) . ?
C222 H186 1 . ?
C223 Cl28 1.70(3) . ?
C223 Cl29 1.70(3) . ?
C223 Cl27 1.74(2) . ?
C223 H187 1 . ?
C224 Cl31 1.61(2) . ?
C224 Cl32 1.71(3) . ?
C224 Cl30 1.81(3) . ?
C224 H188 1 . ?

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
P3 Pt1 P1 94.17(9) . . ?
P3 Pt1 P2 95.55(10) . . ?
P1 Pt1 P2 166.23(10) . . ?
P3 Pt1 Cl1 174.24(10) . . ?
P1 Pt1 Cl1 81.18(9) . . ?
P2 Pt1 Cl1 88.47(10) . . ?
P4 Pt2 P5 94.22(9) . . ?
P4 Pt2 P6 98.02(10) . . ?
P5 Pt2 P6 164.49(9) . . ?
P4 Pt2 Cl2 171.51(9) . . ?
P5 Pt2 Cl2 80.09(9) . . ?
P6 Pt2 Cl2 86.64(10) . . ?
P7 Pt3 P8 93.74(9) . . ?
P7 Pt3 P9 96.79(10) . . ?
P8 Pt3 P9 164.20(9) . . ?
P7 Pt3 Cl3 172.38(10) . . ?
P8 Pt3 Cl3 80.13(9) . . ?
P9 Pt3 Cl3 88.32(9) . . ?
P11 Pt4 P12 93.75(10) . . ?
P11 Pt4 P10 95.31(11) . . ?
P12 Pt4 P10 167.57(10) . . ?
P11 Pt4 Cl4 171.49(9) . . ?
P12 Pt4 Cl4 81.31(10) . . ?
P10 Pt4 Cl4 88.63(10) . . ?
C164 Fe1 C161 132.3(6) . . ?
C164 Fe1 C160 173.1(6) . . ?
C161 Fe1 C160 40.9(3) . . ?
C164 Fe1 C157 107.4(5) . . ?
C161 Fe1 C157 40.8(3) . . ?
C160 Fe1 C157 68.1(4) . . ?
C164 Fe1 C162 68.0(5) . . ?
C161 Fe1 C162 147.7(6) . . ?
C160 Fe1 C162 117.1(5) . . ?
C157 Fe1 C162 171.2(6) . . ?
C164 Fe1 C165 37.6(6) . . ?
C161 Fe1 C165 112.0(6) . . ?
C160 Fe1 C165 138.5(7) . . ?
C157 Fe1 C165 114.2(6) . . ?
C162 Fe1 C165 67.2(5) . . ?
C164 Fe1 C163 42.6(6) . . ?
C161 Fe1 C163 172.1(5) . . ?
C160 Fe1 C163 144.3(6) . . ?
C157 Fe1 C163 131.6(6) . . ?
C162 Fe1 C163 40.0(5) . . ?
C165 Fe1 C163 67.5(6) . . ?
C164 Fe1 C166 65.4(6) . . ?
C161 Fe1 C166 117.8(6) . . ?
C160 Fe1 C166 115.1(6) . . ?
C157 Fe1 C166 145.8(6) . . ?
C162 Fe1 C166 40.2(5) . . ?
C165 Fe1 C166 39.3(5) . . ?
C163 Fe1 C166 67.2(6) . . ?
C164 Fe1 C159 144.2(7) . . ?
C161 Fe1 C159 67.7(4) . . ?
C160 Fe1 C159 39.9(3) . . ?
C157 Fe1 C159 67.0(4) . . ?
C162 Fe1 C159 111.9(5) . . ?
C165 Fe1 C159 177.9(7) . . ?
C163 Fe1 C159 113.1(6) . . ?
C166 Fe1 C159 138.9(5) . . ?
C164 Fe1 C158 113.2(6) . . ?
C161 Fe1 C158 67.6(4) . . ?
C160 Fe1 C158 67.0(4) . . ?
C157 Fe1 C158 39.8(3) . . ?
C162 Fe1 C158 134.0(6) . . ?
C165 Fe1 C158 142.6(6) . . ?
C163 Fe1 C158 107.7(6) . . ?
C166 Fe1 C158 174.1(6) . . ?
C159 Fe1 C158 39.3(3) . . ?
C170 Fe2 C172 111.6(4) . . ?
C170 Fe2 C171 40.1(5) . . ?
C172 Fe2 C171 138.5(4) . . ?
C170 Fe2 C169 41.4(5) . . ?
C172 Fe2 C169 112.4(5) . . ?
C171 Fe2 C169 68.4(5) . . ?
C170 Fe2 C168 68.3(5) . . ?
C172 Fe2 C168 140.5(5) . . ?
C171 Fe2 C168 68.1(5) . . ?
C169 Fe2 C168 40.1(5) . . ?
C170 Fe2 C167 67.7(4) . . ?
C172 Fe2 C167 179.3(4) . . ?
C171 Fe2 C167 40.9(4) . . ?
C169 Fe2 C167 67.2(4) . . ?
C168 Fe2 C167 39.5(4) . . ?
C170 Fe2 C173 139.0(5) . . ?
C172 Fe2 C173 41.3(5) . . ?
C171 Fe2 C173 179.1(5) . . ?
C169 Fe2 C173 110.7(5) . . ?
C168 Fe2 C173 111.5(5) . . ?
C167 Fe2 C173 139.3(4) . . ?
C170 Fe2 C174 179.2(6) . . ?
C172 Fe2 C174 68.7(5) . . ?
C171 Fe2 C174 140.2(5) . . ?
C169 Fe2 C174 137.8(6) . . ?
C168 Fe2 C174 111.0(6) . . ?
C167 Fe2 C174 112.1(5) . . ?
C173 Fe2 C174 40.7(5) . . ?
C170 Fe2 C176 112.0(5) . . ?
C172 Fe2 C176 41.1(4) . . ?
C171 Fe2 C176 111.0(5) . . ?
C169 Fe2 C176 141.1(5) . . ?
C168 Fe2 C176 178.3(5) . . ?
C167 Fe2 C176 138.9(4) . . ?
C173 Fe2 C176 69.4(5) . . ?
C174 Fe2 C176 68.7(6) . . ?
C170 Fe2 C175 140.0(6) . . ?
C172 Fe2 C175 68.3(5) . . ?
C171 Fe2 C175 112.1(6) . . ?
C169 Fe2 C175 178.4(6) . . ?
C168 Fe2 C175 138.5(5) . . ?
C167 Fe2 C175 112.2(5) . . ?
C173 Fe2 C175 68.7(6) . . ?
C174 Fe2 C175 40.9(6) . . ?
C176 Fe2 C175 40.3(5) . . ?
C180 Fe3 C185 141.2(11) . . ?
C180 Fe3 C182 111.3(5) . . ?
C185 Fe3 C182 68.5(5) . . ?
C180 Fe3 C186 112.3(8) . . ?
C185 Fe3 C186 41.3(5) . . ?
C182 Fe3 C186 40.2(5) . . ?
C180 Fe3 C181 42.3(8) . . ?
C185 Fe3 C181 112.4(8) . . ?
C182 Fe3 C181 141.1(5) . . ?
C186 Fe3 C181 113.5(7) . . ?
C180 Fe3 C184 179.6(8) . . ?
C185 Fe3 C184 39.0(6) . . ?
C182 Fe3 C184 68.4(5) . . ?
C186 Fe3 C184 67.6(6) . . ?
C181 Fe3 C184 138.0(6) . . ?
C180 Fe3 C177 67.7(5) . . ?
C185 Fe3 C177 113.4(5) . . ?
C182 Fe3 C177 178.0(6) . . ?
C186 Fe3 C177 141.7(6) . . ?
C181 Fe3 C177 39.3(6) . . ?
C184 Fe3 C177 112.6(5) . . ?
C180 Fe3 C179 40.4(10) . . ?
C185 Fe3 C179 176.9(8) . . ?
C182 Fe3 C179 108.6(6) . . ?
C186 Fe3 C179 136.9(6) . . ?
C181 Fe3 C179 70.5(10) . . ?
C184 Fe3 C179 139.5(10) . . ?
C177 Fe3 C179 69.5(6) . . ?
C180 Fe3 C183 138.3(8) . . ?
C185 Fe3 C183 68.5(6) . . ?
C182 Fe3 C183 41.2(5) . . ?
C186 Fe3 C183 68.7(6) . . ?
C181 Fe3 C183 177.6(6) . . ?
C184 Fe3 C183 41.3(5) . . ?
C177 Fe3 C183 138.4(6) . . ?
C179 Fe3 C183 108.7(9) . . ?
C180 Fe3 C178 68.8(9) . . ?
C185 Fe3 C178 140.1(6) . . ?
C182 Fe3 C178 135.6(6) . . ?
C186 Fe3 C178 175.7(7) . . ?
C181 Fe3 C178 70.3(8) . . ?
C184 Fe3 C178 111.3(7) . . ?
C177 Fe3 C178 42.6(7) . . ?
C179 Fe3 C178 41.4(6) . . ?
C183 Fe3 C178 107.6(8) . . ?
C195 Fe4 C194 39.3(6) . . ?
C195 Fe4 C192 68.7(5) . . ?
C194 Fe4 C192 68.1(5) . . ?
C195 Fe4 C193 68.7(6) . . ?
C194 Fe4 C193 41.5(5) . . ?
C192 Fe4 C193 40.4(5) . . ?
C195 Fe4 C191 109.6(6) . . ?
C194 Fe4 C191 134.8(5) . . ?
C192 Fe4 C191 143.2(5) . . ?
C193 Fe4 C191 175.8(5) . . ?
C195 Fe4 C187 111.8(5) . . ?
C194 Fe4 C187 110.1(5) . . ?
C192 Fe4 C187 176.7(5) . . ?
C193 Fe4 C187 136.4(5) . . ?
C191 Fe4 C187 40.1(5) . . ?
C195 Fe4 C188 141.2(5) . . ?
C194 Fe4 C188 113.3(6) . . ?
C192 Fe4 C188 136.7(5) . . ?
C193 Fe4 C188 110.1(6) . . ?
C191 Fe4 C188 68.6(6) . . ?
C187 Fe4 C188 41.0(5) . . ?
C195 Fe4 C189 176.6(6) . . ?
C194 Fe4 C189 143.9(7) . . ?
C192 Fe4 C189 110.8(5) . . ?
C193 Fe4 C189 113.2(6) . . ?
C191 Fe4 C189 68.7(6) . . ?
C187 Fe4 C189 68.9(4) . . ?
C188 Fe4 C189 41.4(5) . . ?
C195 Fe4 C190 136.2(6) . . ?
C194 Fe4 C190 174.6(6) . . ?
C192 Fe4 C190 114.2(5) . . ?
C193 Fe4 C190 143.3(5) . . ?
C191 Fe4 C190 40.5(5) . . ?
C187 Fe4 C190 67.9(5) . . ?
C188 Fe4 C190 68.8(6) . . ?
C189 Fe4 C190 40.7(6) . . ?
C195 Fe4 C196 40.1(5) . . ?
C194 Fe4 C196 66.9(6) . . ?
C192 Fe4 C196 41.3(5) . . ?
C193 Fe4 C196 68.5(6) . . ?
C191 Fe4 C196 112.9(6) . . ?
C187 Fe4 C196 141.0(4) . . ?
C188 Fe4 C196 178.0(5) . . ?
C189 Fe4 C196 137.4(5) . . ?
C190 Fe4 C196 111.3(6) . . ?
C200 Fe5 C198 66.6(9) . . ?
C200 Fe5 C204 179.0(6) . . ?
C198 Fe5 C204 112.8(7) . . ?
C200 Fe5 C205 138.5(10) . . ?
C198 Fe5 C205 142.5(6) . . ?
C204 Fe5 C205 41.5(3) . . ?
C200 Fe5 C203 139.5(7) . . ?
C198 Fe5 C203 110.3(8) . . ?
C204 Fe5 C203 41.3(3) . . ?
C205 Fe5 C203 69.6(4) . . ?
C200 Fe5 C206 111.0(9) . . ?
C198 Fe5 C206 176.1(6) . . ?
C204 Fe5 C206 69.6(4) . . ?
C205 Fe5 C206 41.3(3) . . ?
C203 Fe5 C206 69.3(4) . . ?
C200 Fe5 C202 111.5(6) . . ?
C198 Fe5 C202 136.2(8) . . ?
C204 Fe5 C202 69.5(4) . . ?
C205 Fe5 C202 69.5(4) . . ?
C203 Fe5 C202 41.1(3) . . ?
C206 Fe5 C202 41.1(3) . . ?
C200 Fe5 C199 39.2(9) . . ?
C198 Fe5 C199 39.9(7) . . ?
C204 Fe5 C199 140.8(9) . . ?
C205 Fe5 C199 177.3(9) . . ?
C203 Fe5 C199 111.4(8) . . ?
C206 Fe5 C199 136.4(7) . . ?
C202 Fe5 C199 109.5(6) . . ?
C200 Fe5 C201 42.8(7) . . ?
C198 Fe5 C201 68.8(10) . . ?
C204 Fe5 C201 136.3(6) . . ?
C205 Fe5 C201 109.4(8) . . ?
C203 Fe5 C201 177.3(6) . . ?
C206 Fe5 C201 111.7(9) . . ?
C202 Fe5 C201 141.3(8) . . ?
C199 Fe5 C201 69.7(9) . . ?
C200 Fe5 C197 68.7(7) . . ?
C198 Fe5 C197 40.6(9) . . ?
C204 Fe5 C197 110.4(6) . . ?
C205 Fe5 C197 112.7(6) . . ?
C203 Fe5 C197 136.8(8) . . ?
C206 Fe5 C197 142.1(9) . . ?
C202 Fe5 C197 176.7(9) . . ?
C199 Fe5 C197 68.4(7) . . ?
C201 Fe5 C197 41.0(9) . . ?
C207 Fe6 C215 109.0(6) . . ?
C207 Fe6 C213 138.2(5) . . ?
C215 Fe6 C213 65.3(9) . . ?
C207 Fe6 C209 68.2(5) . . ?
C215 Fe6 C209 176.7(6) . . ?
C213 Fe6 C209 115.5(7) . . ?
C207 Fe6 C216 138.1(6) . . ?
C215 Fe6 C216 42.0(8) . . ?
C213 Fe6 C216 66.9(8) . . ?
C209 Fe6 C216 141.3(6) . . ?
C207 Fe6 C214 108.6(6) . . ?
C215 Fe6 C214 38.0(10) . . ?
C213 Fe6 C214 40.2(8) . . ?
C209 Fe6 C214 140.5(10) . . ?
C216 Fe6 C214 68.2(10) . . ?
C207 Fe6 C208 40.6(5) . . ?
C215 Fe6 C208 135.0(7) . . ?
C213 Fe6 C208 112.4(6) . . ?
C209 Fe6 C208 41.7(5) . . ?
C216 Fe6 C208 177.0(6) . . ?
C214 Fe6 C208 109.3(8) . . ?
C207 Fe6 C211 41.4(4) . . ?
C215 Fe6 C211 110.8(9) . . ?
C213 Fe6 C211 176.1(6) . . ?
C209 Fe6 C211 68.3(6) . . ?
C216 Fe6 C211 110.9(7) . . ?
C214 Fe6 C211 136.3(8) . . ?
C208 Fe6 C211 69.7(5) . . ?
C207 Fe6 C212 175.1(5) . . ?
C215 Fe6 C212 66.7(6) . . ?
C213 Fe6 C212 38.6(6) . . ?
C209 Fe6 C212 116.1(5) . . ?
C216 Fe6 C212 40.0(6) . . ?
C214 Fe6 C212 66.7(6) . . ?
C208 Fe6 C212 141.0(6) . . ?
C211 Fe6 C212 141.4(5) . . ?
C207 Fe6 C210 67.7(4) . . ?
C215 Fe6 C210 140.9(10) . . ?
C213 Fe6 C210 143.6(6) . . ?
C209 Fe6 C210 40.2(6) . . ?
C216 Fe6 C210 113.4(7) . . ?
C214 Fe6 C210 176.0(7) . . ?
C208 Fe6 C210 69.0(5) . . ?
C211 Fe6 C210 39.9(5) . . ?
C212 Fe6 C210 117.0(5) . . ?
C13 P1 C19 102.4(5) . . ?
C13 P1 C1 100.4(6) . . ?
C19 P1 C1 101.1(5) . . ?
C13 P1 Pt1 113.5(4) . . ?
C19 P1 Pt1 123.1(4) . . ?
C1 P1 Pt1 113.4(4) . . ?
C25 P2 C31 105.7(7) . . ?
C25 P2 C2 108.1(8) . . ?
C31 P2 C2 98.1(6) . . ?
C25 P2 Pt1 107.9(5) . . ?
C31 P2 Pt1 115.5(4) . . ?
C2 P2 Pt1 120.4(5) . . ?
C43 P3 C37 103.8(5) . . ?
C43 P3 C3 97.6(6) . . ?
C37 P3 C3 106.0(5) . . ?
C43 P3 Pt1 123.2(4) . . ?
C37 P3 Pt1 111.0(4) . . ?
C3 P3 Pt1 113.3(4) . . ?
C55 P4 C49 103.6(5) . . ?
C55 P4 C4 98.8(5) . . ?
C49 P4 C4 105.1(5) . . ?
C55 P4 Pt2 120.7(4) . . ?
C49 P4 Pt2 109.9(3) . . ?
C4 P4 Pt2 116.9(4) . . ?
C67 P5 C61 103.7(5) . . ?
C67 P5 C5 103.8(5) . . ?
C61 P5 C5 98.8(5) . . ?
C67 P5 Pt2 113.3(3) . . ?
C61 P5 Pt2 123.0(3) . . ?
C5 P5 Pt2 111.7(3) . . ?
C79 P6 C73 104.3(7) . . ?
C79 P6 C6 96.8(7) . . ?
C73 P6 C6 109.3(6) . . ?
C79 P6 Pt2 117.4(6) . . ?
C73 P6 Pt2 107.0(4) . . ?
C6 P6 Pt2 120.7(4) . . ?
C85 P7 C91 103.4(5) . . ?
C85 P7 C7 107.9(5) . . ?
C91 P7 C7 96.3(5) . . ?
C85 P7 Pt3 112.0(3) . . ?
C91 P7 Pt3 122.3(3) . . ?
C7 P7 Pt3 113.3(3) . . ?
C97 P8 C103 104.4(5) . . ?
C97 P8 C8 99.4(5) . . ?
C103 P8 C8 102.5(5) . . ?
C97 P8 Pt3 122.7(3) . . ?
C103 P8 Pt3 112.5(4) . . ?
C8 P8 Pt3 112.9(4) . . ?
C109 P9 C115 106.4(6) . . ?
C109 P9 C9 106.6(7) . . ?
C115 P9 C9 95.7(5) . . ?
C109 P9 Pt3 104.7(5) . . ?
C115 P9 Pt3 118.3(4) . . ?
C9 P9 Pt3 123.7(4) . . ?
C121 P10 C127 105.1(6) . . ?
C121 P10 C10 95.7(5) . . ?
C127 P10 C10 108.2(6) . . ?
C121 P10 Pt4 116.0(4) . . ?
C127 P10 Pt4 108.1(4) . . ?
C10 P10 Pt4 122.1(4) . . ?
C139 P11 C133 103.9(5) . . ?
C139 P11 C11 105.6(5) . . ?
C133 P11 C11 97.4(6) . . ?
C139 P11 Pt4 110.2(4) . . ?
C133 P11 Pt4 120.8(4) . . ?
C11 P11 Pt4 117.1(4) . . ?
C145 P12 C151 104.1(6) . . ?
C145 P12 C12 100.3(5) . . ?
C151 P12 C12 101.3(5) . . ?
C145 P12 Pt4 114.5(4) . . ?
C151 P12 Pt4 120.6(4) . . ?
C12 P12 Pt4 113.4(3) . . ?
O1 C1 N1 127.2(12) . . ?
O1 C1 P1 117.6(10) . . ?
N1 C1 P1 115.1(10) . . ?
C1 N1 C157 121.9(13) . . ?
C1 N1 H1 119.1 . . ?
C157 N1 H1 119.1 . . ?
O2 C2 N2 125.5(14) . . ?
O2 C2 P2 120.9(13) . . ?
N2 C2 P2 113.3(12) . . ?
C2 N2 C202 128.3(14) . . ?
C2 N2 H2 115.9 . . ?
C202 N2 H2 115.9 . . ?
O3 C3 N3 126.1(10) . . ?
O3 C3 P3 120.5(9) . . ?
N3 C3 P3 113.1(7) . . ?
C3 N3 C212 122.8(10) . . ?
C3 N3 H3 118.6 . . ?
C212 N3 H3 118.6 . . ?
O4 C4 N4 125.5(10) . . ?
O4 C4 P4 118.0(9) . . ?
N4 C4 P4 116.4(8) . . ?
C4 N4 C162 127.1(11) . . ?
C4 N4 H4 116.5 . . ?
C162 N4 H4 116.5 . . ?
O5 C5 N5 125.4(10) . . ?
O5 C5 P5 118.2(8) . . ?
N5 C5 P5 116.1(7) . . ?
C5 N5 C167 125.3(9) . . ?
C5 N5 H5 117.3 . . ?
C167 N5 H5 117.3 . . ?
O6 C6 N6 128.6(11) . . ?
O6 C6 P6 120.0(11) . . ?
N6 C6 P6 111.3(8) . . ?
C6 N6 C177 122.4(11) . . ?
C6 N6 H6 118.8 . . ?
C177 N6 H6 118.8 . . ?
O7 C7 N7 124.6(9) . . ?
O7 C7 P7 120.4(8) . . ?
N7 C7 P7 114.8(7) . . ?
C7 N7 C172 126.4(9) . . ?
C7 N7 H7 116.8 . . ?
C172 N7 H7 116.8 . . ?
O8 C8 N8 125.4(10) . . ?
O8 C8 P8 119.0(8) . . ?
N8 C8 P8 115.4(8) . . ?
C8 N8 C187 122.5(9) . . ?
C8 N8 H8 118.8 . . ?
C187 N8 H8 118.8 . . ?
O9 C9 N9 124.6(12) . . ?
O9 C9 P9 122.7(10) . . ?
N9 C9 P9 112.4(9) . . ?
C9 N9 C197 126.8(15) . . ?
C9 N9 H9 116.6 . . ?
C197 N9 H9 116.6 . . ?
O10 C10 N10 127.2(11) . . ?
O10 C10 P10 121.5(8) . . ?
N10 C10 P10 110.9(9) . . ?
C10 N10 C182 122.6(10) . . ?
C10 N10 H10 118.7 . . ?
C182 N10 H10 118.7 . . ?
O11 C11 N11 128.2(10) . . ?
O11 C11 P11 119.3(8) . . ?
N11 C11 P11 112.2(8) . . ?
C11 N11 C192 124.2(10) . . ?
C11 N11 H11 117.9 . . ?
C192 N11 H11 117.9 . . ?
O12 C12 N12 125.3(10) . . ?
O12 C12 P12 119.7(7) . . ?
N12 C12 P12 114.5(8) . . ?
C12 N12 C207 123.8(9) . . ?
C12 N12 H12 118.1 . . ?
C207 N12 H12 118.1 . . ?
C18 C13 C14 118.2(12) . . ?
C18 C13 P1 123.4(9) . . ?
C14 C13 P1 118.2(9) . . ?
C15 C14 C13 121.7(13) . . ?
C15 C14 H13 119.1 . . ?
C13 C14 H13 119.1 . . ?
C14 C15 C16 118.7(13) . . ?
C14 C15 H14 120.7 . . ?
C16 C15 H14 120.7 . . ?
C17 C16 C15 119.4(14) . . ?
C17 C16 H15 120.3 . . ?
C15 C16 H15 120.3 . . ?
C16 C17 C18 122.4(14) . . ?
C16 C17 H16 118.8 . . ?
C18 C17 H16 118.8 . . ?
C13 C18 C17 119.6(12) . . ?
C13 C18 H17 120.2 . . ?
C17 C18 H17 120.2 . . ?
C20 C19 C24 119.1(10) . . ?
C20 C19 P1 121.7(9) . . ?
C24 C19 P1 119.2(8) . . ?
C19 C20 C21 119.6(12) . . ?
C19 C20 H18 120.2 . . ?
C21 C20 H18 120.2 . . ?
C22 C21 C20 121.2(12) . . ?
C22 C21 H19 119.4 . . ?
C20 C21 H19 119.4 . . ?
C21 C22 C23 119.4(10) . . ?
C21 C22 H20 120.3 . . ?
C23 C22 H20 120.3 . . ?
C24 C23 C22 119.9(12) . . ?
C24 C23 H21 120 . . ?
C22 C23 H21 120 . . ?
C23 C24 C19 120.8(11) . . ?
C23 C24 H22 119.6 . . ?
C19 C24 H22 119.6 . . ?
C26 C25 C30 116.7(16) . . ?
C26 C25 P2 116.2(13) . . ?
C30 C25 P2 126.6(13) . . ?
C25 C26 C27 119.5(18) . . ?
C25 C26 H23 120.3 . . ?
C27 C26 H23 120.3 . . ?
C28 C27 C26 122(2) . . ?
C28 C27 H24 118.8 . . ?
C26 C27 H24 118.8 . . ?
C29 C28 C27 118(2) . . ?
C29 C28 H25 120.9 . . ?
C27 C28 H25 120.9 . . ?
C28 C29 C30 122(3) . . ?
C28 C29 H26 118.9 . . ?
C30 C29 H26 118.9 . . ?
C25 C30 C29 120(2) . . ?
C25 C30 H27 120 . . ?
C29 C30 H27 120 . . ?
C32 C31 C36 120 . . ?
C32 C31 P2 121.6(7) . . ?
C36 C31 P2 118.3(7) . . ?
C31 C32 C33 120 . . ?
C31 C32 H28 120 . . ?
C33 C32 H28 120 . . ?
C34 C33 C32 120 . . ?
C34 C33 H29 120 . . ?
C32 C33 H29 120 . . ?
C33 C34 C35 120 . . ?
C33 C34 H30 120 . . ?
C35 C34 H30 120 . . ?
C36 C35 C34 120 . . ?
C36 C35 H31 120 . . ?
C34 C35 H31 120 . . ?
C35 C36 C31 120 . . ?
C35 C36 H32 120 . . ?
C31 C36 H32 120 . . ?
C42 C37 C38 122.1(10) . . ?
C42 C37 P3 116.9(8) . . ?
C38 C37 P3 120.9(9) . . ?
C39 C38 C37 118.8(13) . . ?
C39 C38 H33 120.6 . . ?
C37 C38 H33 120.6 . . ?
C40 C39 C38 120.7(14) . . ?
C40 C39 H34 119.7 . . ?
C38 C39 H34 119.7 . . ?
C39 C40 C41 121.3(12) . . ?
C39 C40 H35 119.3 . . ?
C41 C40 H35 119.3 . . ?
C40 C41 C42 120.8(14) . . ?
C40 C41 H36 119.6 . . ?
C42 C41 H36 119.6 . . ?
C37 C42 C41 116.1(12) . . ?
C37 C42 H37 122 . . ?
C41 C42 H37 122 . . ?
C48 C43 C44 118.7(12) . . ?
C48 C43 P3 121.8(10) . . ?
C44 C43 P3 119.5(10) . . ?
C45 C44 C43 118.9(15) . . ?
C45 C44 H38 120.6 . . ?
C43 C44 H38 120.6 . . ?
C46 C45 C44 122.7(17) . . ?
C46 C45 H39 118.7 . . ?
C44 C45 H39 118.7 . . ?
C45 C46 C47 117.4(16) . . ?
C45 C46 H40 121.3 . . ?
C47 C46 H40 121.3 . . ?
C46 C47 C48 122.7(16) . . ?
C46 C47 H41 118.7 . . ?
C48 C47 H41 118.7 . . ?
C43 C48 C47 119.5(15) . . ?
C43 C48 H42 120.2 . . ?
C47 C48 H42 120.2 . . ?
C54 C49 C50 118.8(11) . . ?
C54 C49 P4 124.6(8) . . ?
C50 C49 P4 116.5(9) . . ?
C49 C50 C51 119.3(13) . . ?
C49 C50 H43 120.3 . . ?
C51 C50 H43 120.3 . . ?
C52 C51 C50 119.7(12) . . ?
C52 C51 H44 120.2 . . ?
C50 C51 H44 120.2 . . ?
C53 C52 C51 121.0(13) . . ?
C53 C52 H45 119.5 . . ?
C51 C52 H45 119.5 . . ?
C52 C53 C54 119.3(13) . . ?
C52 C53 H46 120.4 . . ?
C54 C53 H46 120.4 . . ?
C53 C54 C49 121.6(11) . . ?
C53 C54 H47 119.2 . . ?
C49 C54 H47 119.2 . . ?
C56 C55 C60 119.9(11) . . ?
C56 C55 P4 121.4(9) . . ?
C60 C55 P4 118.7(10) . . ?
C55 C56 C57 119.7(15) . . ?
C55 C56 H48 120.2 . . ?
C57 C56 H48 120.2 . . ?
C58 C57 C56 122.4(17) . . ?
C58 C57 H49 118.8 . . ?
C56 C57 H49 118.8 . . ?
C57 C58 C59 119.0(14) . . ?
C57 C58 H50 120.5 . . ?
C59 C58 H50 120.5 . . ?
C58 C59 C60 118.1(14) . . ?
C58 C59 H51 121 . . ?
C60 C59 H51 121 . . ?
C55 C60 C59 120.6(14) . . ?
C55 C60 H52 119.7 . . ?
C59 C60 H52 119.7 . . ?
C66 C61 C62 117.9(10) . . ?
C66 C61 P5 121.5(8) . . ?
C62 C61 P5 120.6(9) . . ?
C63 C62 C61 117.7(13) . . ?
C63 C62 H53 121.2 . . ?
C61 C62 H53 121.2 . . ?
C64 C63 C62 124.1(13) . . ?
C64 C63 H54 117.9 . . ?
C62 C63 H54 117.9 . . ?
C65 C64 C63 118.6(13) . . ?
C65 C64 H55 120.7 . . ?
C63 C64 H55 120.7 . . ?
C64 C65 C66 122.1(14) . . ?
C64 C65 H56 119 . . ?
C66 C65 H56 119 . . ?
C61 C66 C65 119.6(12) . . ?
C61 C66 H57 120.2 . . ?
C65 C66 H57 120.2 . . ?
C72 C67 C68 118.6(9) . . ?
C72 C67 P5 121.5(7) . . ?
C68 C67 P5 119.8(8) . . ?
C69 C68 C67 119.9(12) . . ?
C69 C68 H58 120.1 . . ?
C67 C68 H58 120.1 . . ?
C70 C69 C68 120.5(11) . . ?
C70 C69 H59 119.8 . . ?
C68 C69 H59 119.8 . . ?
C71 C70 C69 121.1(11) . . ?
C71 C70 H60 119.5 . . ?
C69 C70 H60 119.5 . . ?
C70 C71 C72 119.9(11) . . ?
C70 C71 H61 120 . . ?
C72 C71 H61 120 . . ?
C71 C72 C67 120.0(10) . . ?
C71 C72 H62 120 . . ?
C67 C72 H62 120 . . ?
C74 C73 C78 120 . . ?
C74 C73 P6 114.1(7) . . ?
C78 C73 P6 125.6(7) . . ?
C73 C74 C75 120 . . ?
C73 C74 H63 120 . . ?
C75 C74 H63 120 . . ?
C74 C75 C76 120 . . ?
C74 C75 H64 120 . . ?
C76 C75 H64 120 . . ?
C75 C76 C77 120 . . ?
C75 C76 H65 120 . . ?
C77 C76 H65 120 . . ?
C76 C77 C78 120 . . ?
C76 C77 H66 120 . . ?
C78 C77 H66 120 . . ?
C77 C78 C73 120 . . ?
C77 C78 H67 120 . . ?
C73 C78 H67 120 . . ?
C80 C79 C84 119.0(16) . . ?
C80 C79 P6 121.3(15) . . ?
C84 C79 P6 119.7(13) . . ?
C79 C80 C81 116.4(17) . . ?
C79 C80 H68 121.8 . . ?
C81 C80 H68 121.8 . . ?
C82 C81 C80 121.5(17) . . ?
C82 C81 H69 119.3 . . ?
C80 C81 H69 119.3 . . ?
C81 C82 C83 121.9(17) . . ?
C81 C82 H70 119.1 . . ?
C83 C82 H70 119.1 . . ?
C84 C83 C82 118.2(18) . . ?
C84 C83 H71 120.9 . . ?
C82 C83 H71 120.9 . . ?
C83 C84 C79 123.0(17) . . ?
C83 C84 H72 118.5 . . ?
C79 C84 H72 118.5 . . ?
C90 C85 C86 119.1(10) . . ?
C90 C85 P7 117.6(8) . . ?
C86 C85 P7 123.2(9) . . ?
C87 C86 C85 122.0(12) . . ?
C87 C86 H73 119 . . ?
C85 C86 H73 119 . . ?
C86 C87 C88 118.8(12) . . ?
C86 C87 H74 120.6 . . ?
C88 C87 H74 120.6 . . ?
C87 C88 C89 120.2(12) . . ?
C87 C88 H75 119.9 . . ?
C89 C88 H75 119.9 . . ?
C90 C89 C88 118.0(12) . . ?
C90 C89 H76 121 . . ?
C88 C89 H76 121 . . ?
C85 C90 C89 121.8(11) . . ?
C85 C90 H77 119.1 . . ?
C89 C90 H77 119.1 . . ?
C96 C91 C92 120.2(10) . . ?
C96 C91 P7 119.3(8) . . ?
C92 C91 P7 120.5(9) . . ?
C93 C92 C91 117.3(12) . . ?
C93 C92 H78 121.4 . . ?
C91 C92 H78 121.4 . . ?
C94 C93 C92 123.0(13) . . ?
C94 C93 H79 118.5 . . ?
C92 C93 H79 118.5 . . ?
C93 C94 C95 121.8(12) . . ?
C93 C94 H80 119.1 . . ?
C95 C94 H80 119.1 . . ?
C94 C95 C96 118.7(12) . . ?
C94 C95 H81 120.7 . . ?
C96 C95 H81 120.7 . . ?
C91 C96 C95 119.0(11) . . ?
C91 C96 H82 120.5 . . ?
C95 C96 H82 120.5 . . ?
C98 C97 C102 118.7(10) . . ?
C98 C97 P8 120.7(8) . . ?
C102 C97 P8 120.5(8) . . ?
C99 C98 C97 120.2(11) . . ?
C99 C98 H83 119.9 . . ?
C97 C98 H83 119.9 . . ?
C98 C99 C100 121.6(12) . . ?
C98 C99 H84 119.2 . . ?
C100 C99 H84 119.2 . . ?
C101 C100 C99 118.1(11) . . ?
C101 C100 H85 121 . . ?
C99 C100 H85 121 . . ?
C100 C101 C102 122.1(11) . . ?
C100 C101 H86 119 . . ?
C102 C101 H86 119 . . ?
C101 C102 C97 119.4(11) . . ?
C101 C102 H87 120.3 . . ?
C97 C102 H87 120.3 . . ?
C108 C103 C104 118.7(11) . . ?
C108 C103 P8 121.8(9) . . ?
C104 C103 P8 119.5(9) . . ?
C103 C104 C105 120.4(14) . . ?
C103 C104 H88 119.8 . . ?
C105 C104 H88 119.8 . . ?
C104 C105 C106 117.7(14) . . ?
C104 C105 H89 121.2 . . ?
C106 C105 H89 121.2 . . ?
C107 C106 C105 120.8(12) . . ?
C107 C106 H90 119.6 . . ?
C105 C106 H90 119.6 . . ?
C106 C107 C108 121.7(14) . . ?
C106 C107 H91 119.1 . . ?
C108 C107 H91 119.1 . . ?
C103 C108 C107 120.7(13) . . ?
C103 C108 H92 119.6 . . ?
C107 C108 H92 119.6 . . ?
C110 C109 C114 120.6(13) . . ?
C110 C109 P9 114.4(12) . . ?
C114 C109 P9 123.5(13) . . ?
C111 C110 C109 120.7(16) . . ?
C111 C110 H93 119.7 . . ?
C109 C110 H93 119.7 . . ?
C110 C111 C112 118.4(16) . . ?
C110 C111 H94 120.8 . . ?
C112 C111 H94 120.8 . . ?
C113 C112 C111 121.2(14) . . ?
C113 C112 H95 119.4 . . ?
C111 C112 H95 119.4 . . ?
C112 C113 C114 122.5(16) . . ?
C112 C113 H96 118.7 . . ?
C114 C113 H96 118.7 . . ?
C109 C114 C113 116.6(16) . . ?
C109 C114 H97 121.7 . . ?
C113 C114 H97 121.7 . . ?
C120 C115 C116 119.8(11) . . ?
C120 C115 P9 119.9(9) . . ?
C116 C115 P9 119.6(8) . . ?
C117 C116 C115 120.1(11) . . ?
C117 C116 H98 120 . . ?
C115 C116 H98 120 . . ?
C116 C117 C118 120.0(12) . . ?
C116 C117 H99 120 . . ?
C118 C117 H99 120 . . ?
C119 C118 C117 120.1(12) . . ?
C119 C118 H100 119.9 . . ?
C117 C118 H100 119.9 . . ?
C118 C119 C120 121.3(14) . . ?
C118 C119 H101 119.3 . . ?
C120 C119 H101 119.3 . . ?
C115 C120 C119 118.5(13) . . ?
C115 C120 H102 120.7 . . ?
C119 C120 H102 120.7 . . ?
C122 C121 C126 118.2(12) . . ?
C122 C121 P10 121.8(9) . . ?
C126 C121 P10 119.8(11) . . ?
C123 C122 C121 121.4(14) . . ?
C123 C122 H103 119.3 . . ?
C121 C122 H103 119.3 . . ?
C122 C123 C124 117.9(17) . . ?
C122 C123 H104 121.1 . . ?
C124 C123 H104 121.1 . . ?
C125 C124 C123 123.2(16) . . ?
C125 C124 H105 118.4 . . ?
C123 C124 H105 118.4 . . ?
C124 C125 C126 119.6(15) . . ?
C124 C125 H106 120.2 . . ?
C126 C125 H106 120.2 . . ?
C125 C126 C121 119.8(16) . . ?
C125 C126 H107 120.1 . . ?
C121 C126 H107 120.1 . . ?
C128 C127 C132 119.8(11) . . ?
C128 C127 P10 115.1(9) . . ?
C132 C127 P10 125.1(10) . . ?
C129 C128 C127 119.9(14) . . ?
C129 C128 H108 120.1 . . ?
C127 C128 H108 120.1 . . ?
C130 C129 C128 120.6(15) . . ?
C130 C129 H109 119.7 . . ?
C128 C129 H109 119.7 . . ?
C131 C130 C129 118.5(16) . . ?
C131 C130 H110 120.7 . . ?
C129 C130 H110 120.7 . . ?
C130 C131 C132 124.6(19) . . ?
C130 C131 H111 117.7 . . ?
C132 C131 H111 117.7 . . ?
C127 C132 C131 114.2(16) . . ?
C127 C132 H112 122.9 . . ?
C131 C132 H112 122.9 . . ?
C134 C133 C138 118.8(13) . . ?
C134 C133 P11 120.8(10) . . ?
C138 C133 P11 120.4(10) . . ?
C135 C134 C133 122.6(13) . . ?
C135 C134 H113 118.7 . . ?
C133 C134 H113 118.7 . . ?
C134 C135 C136 117.1(12) . . ?
C134 C135 H114 121.5 . . ?
C136 C135 H114 121.5 . . ?
C137 C136 C135 121.3(14) . . ?
C137 C136 H115 119.3 . . ?
C135 C136 H115 119.3 . . ?
C138 C137 C136 119.0(14) . . ?
C138 C137 H116 120.5 . . ?
C136 C137 H116 120.5 . . ?
C137 C138 C133 121.2(14) . . ?
C137 C138 H117 119.4 . . ?
C133 C138 H117 119.4 . . ?
C144 C139 C140 119.1(10) . . ?
C144 C139 P11 123.1(9) . . ?
C140 C139 P11 117.7(9) . . ?
C141 C140 C139 119.6(12) . . ?
C141 C140 H118 120.2 . . ?
C139 C140 H118 120.2 . . ?
C142 C141 C140 120.4(13) . . ?
C142 C141 H119 119.8 . . ?
C140 C141 H119 119.8 . . ?
C141 C142 C143 121.1(12) . . ?
C141 C142 H120 119.5 . . ?
C143 C142 H120 119.5 . . ?
C142 C143 C144 121.6(14) . . ?
C142 C143 H121 119.2 . . ?
C144 C143 H121 119.2 . . ?
C139 C144 C143 118.1(13) . . ?
C139 C144 H122 120.9 . . ?
C143 C144 H122 120.9 . . ?
C150 C145 C146 119.7(11) . . ?
C150 C145 P12 119.2(10) . . ?
C146 C145 P12 121.1(10) . . ?
C147 C146 C145 119.5(15) . . ?
C147 C146 H123 120.3 . . ?
C145 C146 H123 120.3 . . ?
C146 C147 C148 121.6(17) . . ?
C146 C147 H124 119.2 . . ?
C148 C147 H124 119.2 . . ?
C149 C148 C147 119.1(14) . . ?
C149 C148 H125 120.4 . . ?
C147 C148 H125 120.4 . . ?
C148 C149 C150 121.3(17) . . ?
C148 C149 H126 119.3 . . ?
C150 C149 H126 119.3 . . ?
C145 C150 C149 118.6(15) . . ?
C145 C150 H127 120.7 . . ?
C149 C150 H127 120.7 . . ?
C152 C151 C156 120.0(11) . . ?
C152 C151 P12 120.9(9) . . ?
C156 C151 P12 119.1(8) . . ?
C151 C152 C153 119.0(13) . . ?
C151 C152 H128 120.5 . . ?
C153 C152 H128 120.5 . . ?
C152 C153 C154 121.3(13) . . ?
C152 C153 H129 119.3 . . ?
C154 C153 H129 119.3 . . ?
C155 C154 C153 118.3(14) . . ?
C155 C154 H130 120.9 . . ?
C153 C154 H130 120.9 . . ?
C154 C155 C156 119.8(14) . . ?
C154 C155 H131 120.1 . . ?
C156 C155 H131 120.1 . . ?
C155 C156 C151 121.5(12) . . ?
C155 C156 H132 119.2 . . ?
C151 C156 H132 119.2 . . ?
N1 C157 C161 121.7(12) . . ?
N1 C157 C158 130.2(12) . . ?
C161 C157 C158 108 . . ?
N1 C157 Fe1 128.3(9) . . ?
C161 C157 Fe1 68.1(5) . . ?
C158 C157 Fe1 72.2(6) . . ?
C159 C158 C157 108 . . ?
C159 C158 Fe1 70.1(4) . . ?
C157 C158 Fe1 68.0(5) . . ?
C159 C158 H133 126 . . ?
C157 C158 H133 126 . . ?
Fe1 C158 H133 126 . . ?
C160 C159 C158 108 . . ?
C160 C159 Fe1 67.8(5) . . ?
C158 C159 Fe1 70.5(4) . . ?
C160 C159 H134 126 . . ?
C158 C159 H134 126 . . ?
Fe1 C159 H134 126 . . ?
C159 C160 C161 108 . . ?
C159 C160 Fe1 72.3(6) . . ?
C161 C160 Fe1 68.4(5) . . ?
C159 C160 H135 126 . . ?
C161 C160 H135 126 . . ?
Fe1 C160 H135 126 . . ?
C157 C161 C160 108 . . ?
C157 C161 Fe1 71.1(5) . . ?
C160 C161 Fe1 70.7(4) . . ?
C157 C161 H136 126 . . ?
C160 C161 H136 126 . . ?
Fe1 C161 H136 126 . . ?
C163 C162 C166 107.9(12) . . ?
C163 C162 N4 127.5(13) . . ?
C166 C162 N4 124.0(12) . . ?
C163 C162 Fe1 70.1(7) . . ?
C166 C162 Fe1 70.5(8) . . ?
N4 C162 Fe1 131.5(9) . . ?
C162 C163 C164 103.8(14) . . ?
C162 C163 Fe1 69.9(8) . . ?
C164 C163 Fe1 66.4(8) . . ?
C162 C163 H137 128.1 . . ?
C164 C163 H137 128.1 . . ?
Fe1 C163 H137 128.1 . . ?
C165 C164 C163 110.7(13) . . ?
C165 C164 Fe1 73.8(10) . . ?
C163 C164 Fe1 71.0(7) . . ?
C165 C164 H138 124.6 . . ?
C163 C164 H138 124.6 . . ?
Fe1 C164 H138 124.6 . . ?
C164 C165 C166 109.2(13) . . ?
C164 C165 Fe1 68.6(9) . . ?
C166 C165 Fe1 70.9(9) . . ?
C164 C165 H139 125.4 . . ?
C166 C165 H139 125.4 . . ?
Fe1 C165 H139 125.4 . . ?
C165 C166 C162 108.3(14) . . ?
C165 C166 Fe1 69.8(9) . . ?
C162 C166 Fe1 69.3(8) . . ?
C165 C166 H140 125.9 . . ?
C162 C166 H140 125.9 . . ?
Fe1 C166 H140 125.9 . . ?
C168 C167 N5 124.0(9) . . ?
C168 C167 C171 108.9(9) . . ?
N5 C167 C171 127.1(9) . . ?
C168 C167 Fe2 70.0(6) . . ?
N5 C167 Fe2 127.3(8) . . ?
C171 C167 Fe2 69.2(6) . . ?
C167 C168 C169 108.7(10) . . ?
C167 C168 Fe2 70.5(7) . . ?
C169 C168 Fe2 69.9(7) . . ?
C167 C168 H141 125.6 . . ?
C169 C168 H141 125.6 . . ?
Fe2 C168 H141 125.6 . . ?
C168 C169 C170 107.0(10) . . ?
C168 C169 Fe2 70.0(7) . . ?
C170 C169 Fe2 68.5(7) . . ?
C168 C169 H142 126.5 . . ?
C170 C169 H142 126.5 . . ?
Fe2 C169 H142 126.5 . . ?
C171 C170 C169 108.5(10) . . ?
C171 C170 Fe2 70.7(7) . . ?
C169 C170 Fe2 70.1(7) . . ?
C171 C170 H143 125.7 . . ?
C169 C170 H143 125.7 . . ?
Fe2 C170 H143 125.7 . . ?
C170 C171 C167 106.9(10) . . ?
C170 C171 Fe2 69.1(7) . . ?
C167 C171 Fe2 69.9(6) . . ?
C170 C171 H144 126.6 . . ?
C167 C171 H144 126.6 . . ?
Fe2 C171 H144 126.6 . . ?
N7 C172 C176 129.0(10) . . ?
N7 C172 C173 122.3(10) . . ?
C176 C172 C173 108.7(10) . . ?
N7 C172 Fe2 127.9(8) . . ?
C176 C172 Fe2 70.3(6) . . ?
C173 C172 Fe2 69.8(6) . . ?
C174 C173 C172 107.0(11) . . ?
C174 C173 Fe2 69.7(7) . . ?
C172 C173 Fe2 68.9(6) . . ?
C174 C173 H145 126.5 . . ?
C172 C173 H145 126.5 . . ?
Fe2 C173 H145 126.5 . . ?
C173 C174 C175 108.4(12) . . ?
C173 C174 Fe2 69.6(7) . . ?
C175 C174 Fe2 70.1(8) . . ?
C173 C174 H146 125.8 . . ?
C175 C174 H146 125.8 . . ?
Fe2 C174 H146 125.8 . . ?
C176 C175 C174 108.6(12) . . ?
C176 C175 Fe2 69.7(8) . . ?
C174 C175 Fe2 69.0(8) . . ?
C176 C175 H147 125.7 . . ?
C174 C175 H147 125.7 . . ?
Fe2 C175 H147 125.7 . . ?
C175 C176 C172 107.3(12) . . ?
C175 C176 Fe2 70.0(8) . . ?
C172 C176 Fe2 68.6(6) . . ?
C175 C176 H148 126.4 . . ?
C172 C176 H148 126.4 . . ?
Fe2 C176 H148 126.4 . . ?
C181 C177 N6 131.5(16) . . ?
C181 C177 C178 110.8(13) . . ?
N6 C177 C178 117.7(13) . . ?
C181 C177 Fe3 69.9(8) . . ?
N6 C177 Fe3 127.6(8) . . ?
C178 C177 Fe3 69.1(7) . . ?
C179 C178 C177 105.1(18) . . ?
C179 C178 Fe3 69.0(9) . . ?
C177 C178 Fe3 68.3(8) . . ?
C179 C178 H149 127.5 . . ?
C177 C178 H149 127.5 . . ?
Fe3 C178 H149 127.5 . . ?
C180 C179 C178 107.3(18) . . ?
C180 C179 Fe3 68.0(11) . . ?
C178 C179 Fe3 69.7(8) . . ?
C180 C179 H150 126.3 . . ?
C178 C179 H150 126.3 . . ?
Fe3 C179 H150 126.3 . . ?
C179 C180 C181 111.2(15) . . ?
C179 C180 Fe3 71.6(11) . . ?
C181 C180 Fe3 70.1(9) . . ?
C179 C180 H151 124.4 . . ?
C181 C180 H151 124.4 . . ?
Fe3 C180 H151 124.4 . . ?
C177 C181 C180 106(2) . . ?
C177 C181 Fe3 70.8(9) . . ?
C180 C181 Fe3 67.6(10) . . ?
C177 C181 H152 127.2 . . ?
C180 C181 H152 127.2 . . ?
Fe3 C181 H152 127.2 . . ?
C186 C182 N10 129.4(10) . . ?
C186 C182 C183 108.8(11) . . ?
N10 C182 C183 121.7(11) . . ?
C186 C182 Fe3 70.0(7) . . ?
N10 C182 Fe3 127.4(8) . . ?
C183 C182 Fe3 70.2(7) . . ?
C182 C183 C184 105.1(14) . . ?
C182 C183 Fe3 68.5(7) . . ?
C184 C183 Fe3 68.9(8) . . ?
C182 C183 H153 127.5 . . ?
C184 C183 H153 127.5 . . ?
Fe3 C183 H153 127.5 . . ?
C185 C184 C183 109.9(12) . . ?
C185 C184 Fe3 69.9(8) . . ?
C183 C184 Fe3 69.7(7) . . ?
C185 C184 H154 125 . . ?
C183 C184 H154 125 . . ?
Fe3 C184 H154 125 . . ?
C184 C185 C186 108.5(13) . . ?
C184 C185 Fe3 71.1(8) . . ?
C186 C185 Fe3 69.5(7) . . ?
C184 C185 H155 125.8 . . ?
C186 C185 H155 125.8 . . ?
Fe3 C185 H155 125.8 . . ?
C182 C186 C185 107.7(13) . . ?
C182 C186 Fe3 69.9(7) . . ?
C185 C186 Fe3 69.2(7) . . ?
C182 C186 H156 126.1 . . ?
C185 C186 H156 126.1 . . ?
Fe3 C186 H156 126.1 . . ?
C191 C187 N8 130.5(11) . . ?
C191 C187 C188 108.9(10) . . ?
N8 C187 C188 120.7(10) . . ?
C191 C187 Fe4 69.9(7) . . ?
N8 C187 Fe4 126.6(8) . . ?
C188 C187 Fe4 69.7(6) . . ?
C187 C188 C189 107.0(11) . . ?
C187 C188 Fe4 69.3(6) . . ?
C189 C188 Fe4 69.5(7) . . ?
C187 C188 H157 126.5 . . ?
C189 C188 H157 126.5 . . ?
Fe4 C188 H157 126.5 . . ?
C190 C189 C188 107.2(10) . . ?
C190 C189 Fe4 69.8(7) . . ?
C188 C189 Fe4 69.1(7) . . ?
C190 C189 H158 126.4 . . ?
C188 C189 H158 126.4 . . ?
Fe4 C189 H158 126.4 . . ?
C191 C190 C189 108.3(11) . . ?
C191 C190 Fe4 69.2(8) . . ?
C189 C190 Fe4 69.5(8) . . ?
C191 C190 H159 125.8 . . ?
C189 C190 H159 125.8 . . ?
Fe4 C190 H159 125.8 . . ?
C187 C191 C190 108.7(12) . . ?
C187 C191 Fe4 70.0(7) . . ?
C190 C191 Fe4 70.3(8) . . ?
C187 C191 H160 125.7 . . ?
C190 C191 H160 125.7 . . ?
Fe4 C191 H160 125.7 . . ?
C193 C192 N11 123.7(11) . . ?
C193 C192 C196 108.2(11) . . ?
N11 C192 C196 128.0(11) . . ?
C193 C192 Fe4 70.0(7) . . ?
N11 C192 Fe4 128.0(9) . . ?
C196 C192 Fe4 70.5(7) . . ?
C192 C193 C194 106.1(12) . . ?
C192 C193 Fe4 69.6(7) . . ?
C194 C193 Fe4 69.0(8) . . ?
C192 C193 H161 126.9 . . ?
C194 C193 H161 126.9 . . ?
Fe4 C193 H161 126.9 . . ?
C195 C194 C193 109.6(11) . . ?
C195 C194 Fe4 70.2(8) . . ?
C193 C194 Fe4 69.5(7) . . ?
C195 C194 H162 125.2 . . ?
C193 C194 H162 125.2 . . ?
Fe4 C194 H162 125.2 . . ?
C194 C195 C196 109.2(12) . . ?
C194 C195 Fe4 70.5(8) . . ?
C196 C195 Fe4 71.3(8) . . ?
C194 C195 H163 125.4 . . ?
C196 C195 H163 125.4 . . ?
Fe4 C195 H163 125.4 . . ?
C195 C196 C192 106.9(12) . . ?
C195 C196 Fe4 68.5(8) . . ?
C192 C196 Fe4 68.1(7) . . ?
C195 C196 H164 126.6 . . ?
C192 C196 H164 126.6 . . ?
Fe4 C196 H164 126.6 . . ?
N9 C197 C198 123(2) . . ?
N9 C197 C201 130(2) . . ?
C198 C197 C201 107.1(16) . . ?
N9 C197 Fe5 128.1(10) . . ?
C198 C197 Fe5 67.8(10) . . ?
C201 C197 Fe5 69.1(10) . . ?
C199 C198 C197 111(2) . . ?
C199 C198 Fe5 71.3(13) . . ?
C197 C198 Fe5 71.6(13) . . ?
C199 C198 H165 124.4 . . ?
C197 C198 H165 124.4 . . ?
Fe5 C198 H165 124.4 . . ?
C200 C199 C198 107(2) . . ?
C200 C199 Fe5 69.0(13) . . ?
C198 C199 Fe5 68.8(11) . . ?
C200 C199 H166 126.4 . . ?
C198 C199 H166 126.4 . . ?
Fe5 C199 H166 126.4 . . ?
C199 C200 C201 111(2) . . ?
C199 C200 Fe5 71.8(12) . . ?
C201 C200 Fe5 70.1(9) . . ?
C199 C200 H167 124.6 . . ?
C201 C200 H167 124.6 . . ?
Fe5 C200 H167 124.6 . . ?
C197 C201 C200 104(2) . . ?
C197 C201 Fe5 69.9(11) . . ?
C200 C201 Fe5 67.1(10) . . ?
C197 C201 H168 128.1 . . ?
C200 C201 H168 128.1 . . ?
Fe5 C201 H168 128.1 . . ?
N2 C202 C203 123.9(12) . . ?
N2 C202 C206 128.1(12) . . ?
C203 C202 C206 108 . . ?
N2 C202 Fe5 128.6(9) . . ?
C203 C202 Fe5 69.1(5) . . ?
C206 C202 Fe5 69.1(5) . . ?
C202 C203 C204 108 . . ?
C202 C203 Fe5 69.8(5) . . ?
C204 C203 Fe5 68.8(4) . . ?
C202 C203 H169 126 . . ?
C204 C203 H169 126 . . ?
Fe5 C203 H169 126 . . ?
C205 C204 C203 108 . . ?
C205 C204 Fe5 69.3(6) . . ?
C203 C204 Fe5 69.9(5) . . ?
C205 C204 H170 126 . . ?
C203 C204 H170 126 . . ?
Fe5 C204 H170 126 . . ?
C206 C205 C204 108 . . ?
C206 C205 Fe5 69.9(5) . . ?
C204 C205 Fe5 69.3(6) . . ?
C206 C205 H171 126 . . ?
C204 C205 H171 126 . . ?
Fe5 C205 H171 126 . . ?
C205 C206 C202 108 . . ?
C205 C206 Fe5 68.8(4) . . ?
C202 C206 Fe5 69.8(5) . . ?
C205 C206 H172 126 . . ?
C202 C206 H172 126 . . ?
Fe5 C206 H172 126 . . ?
C208 C207 N12 128.2(10) . . ?
C208 C207 C211 110.8(10) . . ?
N12 C207 C211 121.0(11) . . ?
C208 C207 Fe6 70.9(7) . . ?
N12 C207 Fe6 125.0(8) . . ?
C211 C207 Fe6 70.8(7) . . ?
C207 C208 C209 104.8(11) . . ?
C207 C208 Fe6 68.5(7) . . ?
C209 C208 Fe6 68.3(7) . . ?
C207 C208 H173 127.6 . . ?
C209 C208 H173 127.6 . . ?
Fe6 C208 H173 127.6 . . ?
C210 C209 C208 109.2(12) . . ?
C210 C209 Fe6 71.3(8) . . ?
C208 C209 Fe6 70.0(7) . . ?
C210 C209 H174 125.4 . . ?
C208 C209 H174 125.4 . . ?
Fe6 C209 H174 125.4 . . ?
C209 C210 C211 109.2(10) . . ?
C209 C210 Fe6 68.5(7) . . ?
C211 C210 Fe6 69.7(7) . . ?
C209 C210 H175 125.4 . . ?
C211 C210 H175 125.4 . . ?
Fe6 C210 H175 125.4 . . ?
C210 C211 C207 106.0(12) . . ?
C210 C211 Fe6 70.4(8) . . ?
C207 C211 Fe6 67.8(7) . . ?
C210 C211 H176 127 . . ?
C207 C211 H176 127 . . ?
Fe6 C211 H176 127 . . ?
C213 C212 C216 108.6(14) . . ?
C213 C212 N3 131.3(15) . . ?
C216 C212 N3 120.1(14) . . ?
C213 C212 Fe6 69.2(8) . . ?
C216 C212 Fe6 68.8(8) . . ?
N3 C212 Fe6 128.5(9) . . ?
C212 C213 C214 110(2) . . ?
C212 C213 Fe6 72.1(9) . . ?
C214 C213 Fe6 70.7(12) . . ?
C212 C213 H177 124.9 . . ?
C214 C213 H177 124.9 . . ?
Fe6 C213 H177 124.9 . . ?
C215 C214 C213 106.4(19) . . ?
C215 C214 Fe6 69.8(14) . . ?
C213 C214 Fe6 69.1(10) . . ?
C215 C214 H178 126.8 . . ?
C213 C214 H178 126.8 . . ?
Fe6 C214 H178 126.8 . . ?
C214 C215 C216 110.8(18) . . ?
C214 C215 Fe6 72.2(13) . . ?
C216 C215 Fe6 69.4(9) . . ?
C214 C215 H179 124.6 . . ?
C216 C215 H179 124.6 . . ?
Fe6 C215 H179 124.6 . . ?
C212 C216 C215 104(2) . . ?
C212 C216 Fe6 71.3(8) . . ?
C215 C216 Fe6 68.6(9) . . ?
C212 C216 H180 127.9 . . ?
C215 C216 H180 127.9 . . ?
Fe6 C216 H180 127.9 . . ?
Cl9 C217 Cl11 109.4(9) . . ?
Cl9 C217 Cl10 109.9(10) . . ?
Cl11 C217 Cl10 106.7(10) . . ?
Cl9 C217 Cl7 108.2(8) . . ?
Cl11 C217 Cl7 101.9(7) . . ?
Cl10 C217 Cl7 120.0(8) . . ?
Cl9 C217 H181 110.2 . . ?
Cl11 C217 H181 110.2 . . ?
Cl10 C217 H181 110.2 . . ?
Cl7 C217 H181 10.7 . . ?
C217 Cl9 Cl6 161.5(6) . . ?
C217 Cl10 Cl5 162.6(6) . . ?
C217 Cl11 Cl8 165.9(7) . . ?
Cl12 C218 Cl14 109.5(14) . . ?
Cl12 C218 Cl13 118.8(15) . . ?
Cl14 C218 Cl13 115.1(17) . . ?
Cl12 C218 H182 103.8 . . ?
Cl14 C218 H182 103.8 . . ?
Cl13 C218 H182 103.8 . . ?
Cl17 C219 Cl16 115.7(18) . . ?
Cl17 C219 Cl15 115.8(14) . . ?
Cl16 C219 Cl15 111.3(13) . . ?
Cl17 C219 H183 104 . . ?
Cl16 C219 H183 104 . . ?
Cl15 C219 H183 104 . . ?
Cl19 C220 Cl20 110.2(11) . . ?
Cl19 C220 Cl18 110.8(13) . . ?
Cl20 C220 Cl18 110.3(16) . . ?
Cl19 C220 H184 108.5 . . ?
Cl20 C220 H184 108.5 . . ?
Cl18 C220 H184 108.5 . . ?
Cl22 C221 Cl23 116.0(12) . . ?
Cl22 C221 Cl21 103.6(13) . . ?
Cl23 C221 Cl21 111.5(11) . . ?
Cl22 C221 H185 108.5 . . ?
Cl23 C221 H185 108.5 . . ?
Cl21 C221 H185 108.5 . . ?
Cl24 C222 Cl26 111.8(12) . . ?
Cl24 C222 Cl25 114.1(12) . . ?
Cl26 C222 Cl25 106.3(11) . . ?
Cl24 C222 H186 108.2 . . ?
Cl26 C222 H186 108.2 . . ?
Cl25 C222 H186 108.2 . . ?
Cl28 C223 Cl29 113.1(13) . . ?
Cl28 C223 Cl27 109.7(15) . . ?
Cl29 C223 Cl27 110.6(12) . . ?
Cl28 C223 H187 107.7 . . ?
Cl29 C223 H187 107.7 . . ?
Cl27 C223 H187 107.7 . . ?
Cl31 C224 Cl32 112.3(16) . . ?
Cl31 C224 Cl30 107.8(14) . . ?
Cl32 C224 Cl30 106.9(15) . . ?
Cl31 C224 H188 109.9 . . ?
Cl32 C224 H188 109.9 . . ?
Cl30 C224 H188 109.9 . . ?

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
O1 C1 N1 C157 2(2) . . . . ?
P1 C1 N1 C157 -174.0(9) . . . . ?
C25 P2 C2 O2 21.4(14) . . . . ?
C31 P2 C2 O2 -88.1(13) . . . . ?
Pt1 P2 C2 O2 145.9(11) . . . . ?
C25 P2 C2 N2 -164.8(9) . . . . ?
C31 P2 C2 N2 85.7(10) . . . . ?
Pt1 P2 C2 N2 -40.2(11) . . . . ?
O2 C2 N2 C202 -2(2) . . . . ?
P2 C2 N2 C202 -175.9(9) . . . . ?
C43 P3 C3 O3 -77.6(11) . . . . ?
C37 P3 C3 O3 29.2(11) . . . . ?
Pt1 P3 C3 O3 151.2(9) . . . . ?
C43 P3 C3 N3 97.9(9) . . . . ?
C37 P3 C3 N3 -155.3(9) . . . . ?
Pt1 P3 C3 N3 -33.3(10) . . . . ?
O3 C3 N3 C212 -4.4(19) . . . . ?
P3 C3 N3 C212 -179.5(8) . . . . ?
C55 P4 C4 O4 71.2(9) . . . . ?
C49 P4 C4 O4 -35.5(10) . . . . ?
Pt2 P4 C4 O4 -157.7(7) . . . . ?
C55 P4 C4 N4 -105.5(9) . . . . ?
C49 P4 C4 N4 147.8(8) . . . . ?
Pt2 P4 C4 N4 25.6(9) . . . . ?
O4 C4 N4 C162 7.0(18) . . . . ?
P4 C4 N4 C162 -176.6(9) . . . . ?
C67 P5 C5 O5 -22.5(10) . . . . ?
C61 P5 C5 O5 84.1(9) . . . . ?
Pt2 P5 C5 O5 -145.0(8) . . . . ?
C67 P5 C5 N5 163.6(8) . . . . ?
C61 P5 C5 N5 -89.8(9) . . . . ?
Pt2 P5 C5 N5 41.1(9) . . . . ?
O5 C5 N5 C167 -6.9(18) . . . . ?
P5 C5 N5 C167 166.5(9) . . . . ?
C79 P6 C6 O6 92.9(12) . . . . ?
C73 P6 C6 O6 -14.8(12) . . . . ?
Pt2 P6 C6 O6 -139.5(9) . . . . ?
C79 P6 C6 N6 -83.2(10) . . . . ?
C73 P6 C6 N6 169.1(8) . . . . ?
Pt2 P6 C6 N6 44.4(10) . . . . ?
O6 C6 N6 C177 0(2) . . . . ?
P6 C6 N6 C177 175.3(9) . . . . ?
C85 P7 C7 O7 28.8(10) . . . . ?
C91 P7 C7 O7 -77.4(9) . . . . ?
Pt3 P7 C7 O7 153.4(8) . . . . ?
C85 P7 C7 N7 -156.0(8) . . . . ?
C91 P7 C7 N7 97.8(8) . . . . ?
Pt3 P7 C7 N7 -31.4(9) . . . . ?
O7 C7 N7 C172 3.4(17) . . . . ?
P7 C7 N7 C172 -171.5(8) . . . . ?
C97 P8 C8 O8 -77.8(10) . . . . ?
C103 P8 C8 O8 29.2(11) . . . . ?
Pt3 P8 C8 O8 150.5(9) . . . . ?
C97 P8 C8 N8 96.4(8) . . . . ?
C103 P8 C8 N8 -156.5(8) . . . . ?
Pt3 P8 C8 N8 -35.2(9) . . . . ?
O8 C8 N8 C187 -0.8(17) . . . . ?
P8 C8 N8 C187 -174.6(8) . . . . ?
C109 P9 C9 O9 11.7(12) . . . . ?
C115 P9 C9 O9 -97.3(10) . . . . ?
Pt3 P9 C9 O9 132.9(9) . . . . ?
C109 P9 C9 N9 -173.8(9) . . . . ?
C115 P9 C9 N9 77.2(9) . . . . ?
Pt3 P9 C9 N9 -52.7(9) . . . . ?
O9 C9 N9 C197 4.6(19) . . . . ?
P9 C9 N9 C197 -169.8(10) . . . . ?
O10 C10 N10 C182 -3.7(19) . . . . ?
P10 C10 N10 C182 169.4(8) . . . . ?
O11 C11 N11 C192 2(2) . . . . ?
P11 C11 N11 C192 175.1(9) . . . . ?
C145 P12 C12 O12 -20.8(10) . . . . ?
C151 P12 C12 O12 86.0(9) . . . . ?
Pt4 P12 C12 O12 -143.3(8) . . . . ?
C145 P12 C12 N12 167.3(8) . . . . ?
C151 P12 C12 N12 -85.8(8) . . . . ?
Pt4 P12 C12 N12 44.9(8) . . . . ?
O12 C12 N12 C207 -0.7(17) . . . . ?
P12 C12 N12 C207 170.6(8) . . . . ?
C19 P1 C13 C18 -143.7(10) . . . . ?
C1 P1 C13 C18 112.5(10) . . . . ?
Pt1 P1 C13 C18 -8.8(11) . . . . ?
C19 P1 C13 C14 40.9(10) . . . . ?
C1 P1 C13 C14 -63.0(9) . . . . ?
Pt1 P1 C13 C14 175.7(7) . . . . ?
C18 C13 C14 C15 -0.4(17) . . . . ?
P1 C13 C14 C15 175.2(9) . . . . ?
C13 C14 C15 C16 -0.6(19) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C14 C13 C18 C17 1.4(18) . . . . ?
P1 C13 C18 C17 -174.0(10) . . . . ?
C16 C17 C18 C13 -1(2) . . . . ?
C13 P1 C19 C20 -129.5(10) . . . . ?
C1 P1 C19 C20 -26.1(12) . . . . ?
Pt1 P1 C19 C20 101.5(10) . . . . ?
C13 P1 C19 C24 48.6(10) . . . . ?
C1 P1 C19 C24 151.9(10) . . . . ?
Pt1 P1 C19 C24 -80.5(10) . . . . ?
C24 C19 C20 C21 0.8(19) . . . . ?
P1 C19 C20 C21 178.9(10) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C19 -0.8(18) . . . . ?
C20 C19 C24 C23 -0.7(18) . . . . ?
P1 C19 C24 C23 -178.8(9) . . . . ?
C31 P2 C25 C26 -72.1(13) . . . . ?
C2 P2 C25 C26 -176.3(11) . . . . ?
Pt1 P2 C25 C26 52.0(13) . . . . ?
C31 P2 C25 C30 116.0(17) . . . . ?
C2 P2 C25 C30 11.8(18) . . . . ?
Pt1 P2 C25 C30 -119.8(16) . . . . ?
C30 C25 C26 C27 -6(3) . . . . ?
P2 C25 C26 C27 -178.9(14) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C26 C27 C28 C29 6(5) . . . . ?
C27 C28 C29 C30 -10(6) . . . . ?
C26 C25 C30 C29 3(3) . . . . ?
P2 C25 C30 C29 175(2) . . . . ?
C28 C29 C30 C25 5(5) . . . . ?
C25 P2 C31 C32 -12.4(9) . . . . ?
C2 P2 C31 C32 99.0(8) . . . . ?
Pt1 P2 C31 C32 -131.7(6) . . . . ?
C25 P2 C31 C36 172.1(7) . . . . ?
C2 P2 C31 C36 -76.5(9) . . . . ?
Pt1 P2 C31 C36 52.9(7) . . . . ?
C36 C31 C32 C33 0 . . . . ?
P2 C31 C32 C33 -175.4(9) . . . . ?
C31 C32 C33 C34 0 . . . . ?
C32 C33 C34 C35 0 . . . . ?
C33 C34 C35 C36 0 . . . . ?
C34 C35 C36 C31 0 . . . . ?
C32 C31 C36 C35 0 . . . . ?
P2 C31 C36 C35 175.6(9) . . . . ?
C43 P3 C37 C42 -114.5(9) . . . . ?
C3 P3 C37 C42 143.2(9) . . . . ?
Pt1 P3 C37 C42 19.8(10) . . . . ?
C43 P3 C37 C38 62.5(11) . . . . ?
C3 P3 C37 C38 -39.8(11) . . . . ?
Pt1 P3 C37 C38 -163.2(9) . . . . ?
C42 C37 C38 C39 -4.0(19) . . . . ?
P3 C37 C38 C39 179.1(10) . . . . ?
C37 C38 C39 C40 4(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C42 -3(2) . . . . ?
C38 C37 C42 C41 0.8(18) . . . . ?
P3 C37 C42 C41 177.7(10) . . . . ?
C40 C41 C42 C37 3(2) . . . . ?
C37 P3 C43 C48 -144.9(10) . . . . ?
C3 P3 C43 C48 -36.2(11) . . . . ?
Pt1 P3 C43 C48 88.1(10) . . . . ?
C37 P3 C43 C44 33.2(12) . . . . ?
C3 P3 C43 C44 141.8(11) . . . . ?
Pt1 P3 C43 C44 -93.8(10) . . . . ?
C48 C43 C44 C45 3(2) . . . . ?
P3 C43 C44 C45 -175.4(12) . . . . ?
C43 C44 C45 C46 -5(3) . . . . ?
C44 C45 C46 C47 5(3) . . . . ?
C45 C46 C47 C48 -2(3) . . . . ?
C44 C43 C48 C47 -0.4(18) . . . . ?
P3 C43 C48 C47 177.7(10) . . . . ?
C46 C47 C48 C43 0(2) . . . . ?
C55 P4 C49 C54 -77.7(10) . . . . ?
C4 P4 C49 C54 25.5(11) . . . . ?
Pt2 P4 C49 C54 152.1(9) . . . . ?
C55 P4 C49 C50 104.8(11) . . . . ?
C4 P4 C49 C50 -152.0(11) . . . . ?
Pt2 P4 C49 C50 -25.5(11) . . . . ?
C54 C49 C50 C51 -2(2) . . . . ?
P4 C49 C50 C51 175.9(14) . . . . ?
C49 C50 C51 C52 -3(3) . . . . ?
C50 C51 C52 C53 7(3) . . . . ?
C51 C52 C53 C54 -6(3) . . . . ?
C52 C53 C54 C49 1(2) . . . . ?
C50 C49 C54 C53 2.4(19) . . . . ?
P4 C49 C54 C53 -175.1(10) . . . . ?
C49 P4 C55 C56 -26.9(11) . . . . ?
C4 P4 C55 C56 -134.9(11) . . . . ?
Pt2 P4 C55 C56 96.5(10) . . . . ?
C49 P4 C55 C60 151.2(9) . . . . ?
C4 P4 C55 C60 43.2(10) . . . . ?
Pt2 P4 C55 C60 -85.4(9) . . . . ?
C60 C55 C56 C57 -1(2) . . . . ?
P4 C55 C56 C57 177.5(12) . . . . ?
C55 C56 C57 C58 5(3) . . . . ?
C56 C57 C58 C59 -3(3) . . . . ?
C57 C58 C59 C60 -2(3) . . . . ?
C56 C55 C60 C59 -5.0(19) . . . . ?
P4 C55 C60 C59 176.9(11) . . . . ?
C58 C59 C60 C55 6(2) . . . . ?
C67 P5 C61 C66 142.6(8) . . . . ?
C5 P5 C61 C66 36.0(9) . . . . ?
Pt2 P5 C61 C66 -87.2(9) . . . . ?
C67 P5 C61 C62 -37.7(9) . . . . ?
C5 P5 C61 C62 -144.4(8) . . . . ?
Pt2 P5 C61 C62 92.5(8) . . . . ?
C66 C61 C62 C63 -0.6(15) . . . . ?
P5 C61 C62 C63 179.7(8) . . . . ?
C61 C62 C63 C64 0.7(18) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C63 C64 C65 C66 0.4(19) . . . . ?
C62 C61 C66 C65 0.5(15) . . . . ?
P5 C61 C66 C65 -179.9(8) . . . . ?
C64 C65 C66 C61 -0.4(18) . . . . ?
C61 P5 C67 C72 146.4(9) . . . . ?
C5 P5 C67 C72 -110.8(9) . . . . ?
Pt2 P5 C67 C72 10.6(10) . . . . ?
C61 P5 C67 C68 -36.0(10) . . . . ?
C5 P5 C67 C68 66.9(10) . . . . ?
Pt2 P5 C67 C68 -171.7(8) . . . . ?
C72 C67 C68 C69 -3.0(17) . . . . ?
P5 C67 C68 C69 179.2(10) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C69 C70 C71 C72 1(2) . . . . ?
C70 C71 C72 C67 -2.6(18) . . . . ?
C68 C67 C72 C71 3.8(16) . . . . ?
P5 C67 C72 C71 -178.5(9) . . . . ?
C79 P6 C73 C74 67.0(9) . . . . ?
C6 P6 C73 C74 169.6(7) . . . . ?
Pt2 P6 C73 C74 -58.1(7) . . . . ?
C79 P6 C73 C78 -119.9(10) . . . . ?
C6 P6 C73 C78 -17.3(9) . . . . ?
Pt2 P6 C73 C78 115.0(8) . . . . ?
C78 C73 C74 C75 0 . . . . ?
P6 C73 C74 C75 173.6(9) . . . . ?
C73 C74 C75 C76 0 . . . . ?
C74 C75 C76 C77 0 . . . . ?
C75 C76 C77 C78 0 . . . . ?
C76 C77 C78 C73 0 . . . . ?
C74 C73 C78 C77 0 . . . . ?
P6 C73 C78 C77 -172.8(10) . . . . ?
C73 P6 C79 C80 11.9(18) . . . . ?
C6 P6 C79 C80 -100.1(17) . . . . ?
Pt2 P6 C79 C80 130.1(15) . . . . ?
C73 P6 C79 C84 -169.5(15) . . . . ?
C6 P6 C79 C84 78.6(16) . . . . ?
Pt2 P6 C79 C84 -51.3(17) . . . . ?
C84 C79 C80 C81 1(3) . . . . ?
P6 C79 C80 C81 179.8(13) . . . . ?
C79 C80 C81 C82 -1(3) . . . . ?
C80 C81 C82 C83 -1(3) . . . . ?
C81 C82 C83 C84 4(3) . . . . ?
C82 C83 C84 C79 -4(3) . . . . ?
C80 C79 C84 C83 2(3) . . . . ?
P6 C79 C84 C83 -177.1(15) . . . . ?
C91 P7 C85 C90 -111.8(10) . . . . ?
C7 P7 C85 C90 147.0(10) . . . . ?
Pt3 P7 C85 C90 21.7(11) . . . . ?
C91 P7 C85 C86 66.3(12) . . . . ?
C7 P7 C85 C86 -34.9(12) . . . . ?
Pt3 P7 C85 C86 -160.2(10) . . . . ?
C90 C85 C86 C87 -2(2) . . . . ?
P7 C85 C86 C87 179.5(11) . . . . ?
C85 C86 C87 C88 1(2) . . . . ?
C86 C87 C88 C89 0(2) . . . . ?
C87 C88 C89 C90 0(2) . . . . ?
C86 C85 C90 C89 2(2) . . . . ?
P7 C85 C90 C89 -179.7(11) . . . . ?
C88 C89 C90 C85 -1(2) . . . . ?
C85 P7 C91 C96 -160.1(9) . . . . ?
C7 P7 C91 C96 -50.1(9) . . . . ?
Pt3 P7 C91 C96 72.6(9) . . . . ?
C85 P7 C91 C92 18.4(11) . . . . ?
C7 P7 C91 C92 128.5(10) . . . . ?
Pt3 P7 C91 C92 -108.8(9) . . . . ?
C96 C91 C92 C93 0.0(18) . . . . ?
P7 C91 C92 C93 -178.6(10) . . . . ?
C91 C92 C93 C94 2(2) . . . . ?
C92 C93 C94 C95 -3(3) . . . . ?
C93 C94 C95 C96 1(2) . . . . ?
C92 C91 C96 C95 -1.0(17) . . . . ?
P7 C91 C96 C95 177.6(9) . . . . ?
C94 C95 C96 C91 0.4(18) . . . . ?
C103 P8 C97 C98 -139.9(9) . . . . ?
C8 P8 C97 C98 -34.4(10) . . . . ?
Pt3 P8 C97 C98 90.7(9) . . . . ?
C103 P8 C97 C102 43.1(10) . . . . ?
C8 P8 C97 C102 148.6(9) . . . . ?
Pt3 P8 C97 C102 -86.3(9) . . . . ?
C102 C97 C98 C99 0.4(17) . . . . ?
P8 C97 C98 C99 -176.6(10) . . . . ?
C97 C98 C99 C100 -1(2) . . . . ?
C98 C99 C100 C101 2(2) . . . . ?
C99 C100 C101 C102 -1(2) . . . . ?
C100 C101 C102 C97 0.6(19) . . . . ?
C98 C97 C102 C101 -0.1(16) . . . . ?
P8 C97 C102 C101 177.0(9) . . . . ?
C97 P8 C103 C108 -136.1(9) . . . . ?
C8 P8 C103 C108 120.7(9) . . . . ?
Pt3 P8 C103 C108 -0.8(10) . . . . ?
C97 P8 C103 C104 45.3(9) . . . . ?
C8 P8 C103 C104 -57.9(9) . . . . ?
Pt3 P8 C103 C104 -179.5(7) . . . . ?
C108 C103 C104 C105 -0.5(16) . . . . ?
P8 C103 C104 C105 178.2(9) . . . . ?
C103 C104 C105 C106 -0.5(18) . . . . ?
C104 C105 C106 C107 2(2) . . . . ?
C105 C106 C107 C108 -2(2) . . . . ?
C104 C103 C108 C107 0.2(17) . . . . ?
P8 C103 C108 C107 -178.4(9) . . . . ?
C106 C107 C108 C103 1(2) . . . . ?
C115 P9 C109 C110 -60.7(13) . . . . ?
C9 P9 C109 C110 -162.0(11) . . . . ?
Pt3 P9 C109 C110 65.4(12) . . . . ?
C115 P9 C109 C114 132.9(13) . . . . ?
C9 P9 C109 C114 31.6(15) . . . . ?
Pt3 P9 C109 C114 -101.0(13) . . . . ?
C114 C109 C110 C111 0(2) . . . . ?
P9 C109 C110 C111 -166.6(11) . . . . ?
C109 C110 C111 C112 0(2) . . . . ?
C110 C111 C112 C113 -1(2) . . . . ?
C111 C112 C113 C114 2(2) . . . . ?
C110 C109 C114 C113 1(2) . . . . ?
P9 C109 C114 C113 166.4(11) . . . . ?
C112 C113 C114 C109 -2(2) . . . . ?
C109 P9 C115 C120 -29.4(12) . . . . ?
C9 P9 C115 C120 79.8(11) . . . . ?
Pt3 P9 C115 C120 -146.7(9) . . . . ?
C109 P9 C115 C116 160.5(10) . . . . ?
C9 P9 C115 C116 -90.3(10) . . . . ?
Pt3 P9 C115 C116 43.2(11) . . . . ?
C120 C115 C116 C117 4.6(18) . . . . ?
P9 C115 C116 C117 174.7(9) . . . . ?
C115 C116 C117 C118 -4.8(18) . . . . ?
C116 C117 C118 C119 4(2) . . . . ?
C117 C118 C119 C120 -2(2) . . . . ?
C116 C115 C120 C119 -3.1(18) . . . . ?
P9 C115 C120 C119 -173.2(10) . . . . ?
C118 C119 C120 C115 2(2) . . . . ?
C127 P10 C121 C122 -163.6(10) . . . . ?
C10 P10 C121 C122 85.8(11) . . . . ?
Pt4 P10 C121 C122 -44.2(11) . . . . ?
C127 P10 C121 C126 21.7(11) . . . . ?
C10 P10 C121 C126 -88.9(10) . . . . ?
Pt4 P10 C121 C126 141.0(9) . . . . ?
C126 C121 C122 C123 -1.3(19) . . . . ?
P10 C121 C122 C123 -176.2(10) . . . . ?
C121 C122 C123 C124 1(2) . . . . ?
C122 C123 C124 C125 0(2) . . . . ?
C123 C124 C125 C126 1(2) . . . . ?
C124 C125 C126 C121 -2(2) . . . . ?
C122 C121 C126 C125 1.9(18) . . . . ?
P10 C121 C126 C125 176.9(10) . . . . ?
C121 P10 C127 C128 74.1(11) . . . . ?
C10 P10 C127 C128 175.4(10) . . . . ?
Pt4 P10 C127 C128 -50.4(11) . . . . ?
C121 P10 C127 C132 -107.5(17) . . . . ?
C10 P10 C127 C132 -6.1(18) . . . . ?
Pt4 P10 C127 C132 128.0(16) . . . . ?
C132 C127 C128 C129 4(2) . . . . ?
P10 C127 C128 C129 -177.1(11) . . . . ?
C127 C128 C129 C130 -3(2) . . . . ?
C128 C129 C130 C131 9(4) . . . . ?
C129 C130 C131 C132 -17(5) . . . . ?
C128 C127 C132 C131 -11(3) . . . . ?
P10 C127 C132 C131 170.5(19) . . . . ?
C130 C131 C132 C127 18(5) . . . . ?
C139 P11 C133 C134 145.7(10) . . . . ?
C11 P11 C133 C134 37.6(11) . . . . ?
Pt4 P11 C133 C134 -90.1(11) . . . . ?
C139 P11 C133 C138 -34.0(14) . . . . ?
C11 P11 C133 C138 -142.1(13) . . . . ?
Pt4 P11 C133 C138 90.2(13) . . . . ?
C138 C133 C134 C135 1(2) . . . . ?
P11 C133 C134 C135 -178.3(11) . . . . ?
C133 C134 C135 C136 -3(2) . . . . ?
C134 C135 C136 C137 4(3) . . . . ?
C135 C136 C137 C138 -3(3) . . . . ?
C136 C137 C138 C133 1(3) . . . . ?
C134 C133 C138 C137 0(3) . . . . ?
P11 C133 C138 C137 179.4(16) . . . . ?
C133 P11 C139 C144 -71.5(11) . . . . ?
C11 P11 C139 C144 30.4(12) . . . . ?
Pt4 P11 C139 C144 157.7(10) . . . . ?
C133 P11 C139 C140 112.7(10) . . . . ?
C11 P11 C139 C140 -145.4(9) . . . . ?
Pt4 P11 C139 C140 -18.1(10) . . . . ?
C144 C139 C140 C141 -3.4(18) . . . . ?
P11 C139 C140 C141 172.6(9) . . . . ?
C139 C140 C141 C142 2.3(19) . . . . ?
C140 C141 C142 C143 1(2) . . . . ?
C141 C142 C143 C144 -4(2) . . . . ?
C140 C139 C144 C143 1.0(19) . . . . ?
P11 C139 C144 C143 -174.8(10) . . . . ?
C142 C143 C144 C139 3(2) . . . . ?
C151 P12 C145 C150 -35.4(12) . . . . ?
C12 P12 C145 C150 69.2(12) . . . . ?
Pt4 P12 C145 C150 -169.1(10) . . . . ?
C151 P12 C145 C146 146.8(11) . . . . ?
C12 P12 C145 C146 -108.6(11) . . . . ?
Pt4 P12 C145 C146 13.1(12) . . . . ?
C150 C145 C146 C147 4(2) . . . . ?
P12 C145 C146 C147 -178.7(13) . . . . ?
C145 C146 C147 C148 -1(3) . . . . ?
C146 C147 C148 C149 0(3) . . . . ?
C147 C148 C149 C150 0(3) . . . . ?
C146 C145 C150 C149 -4(2) . . . . ?
P12 C145 C150 C149 178.0(13) . . . . ?
C148 C149 C150 C145 3(3) . . . . ?
C145 P12 C151 C152 -35.8(12) . . . . ?
C12 P12 C151 C152 -139.6(11) . . . . ?
Pt4 P12 C151 C152 94.3(11) . . . . ?
C145 P12 C151 C156 145.2(9) . . . . ?
C12 P12 C151 C156 41.4(10) . . . . ?
Pt4 P12 C151 C156 -84.7(9) . . . . ?
C156 C151 C152 C153 -1(2) . . . . ?
P12 C151 C152 C153 179.8(12) . . . . ?
C151 C152 C153 C154 2(2) . . . . ?
C152 C153 C154 C155 0(2) . . . . ?
C153 C154 C155 C156 -2(2) . . . . ?
C154 C155 C156 C151 3(2) . . . . ?
C152 C151 C156 C155 -1.2(18) . . . . ?
P12 C151 C156 C155 177.8(10) . . . . ?
C1 N1 C157 C161 151.5(10) . . . . ?
C1 N1 C157 C158 -23.6(17) . . . . ?
C1 N1 C157 Fe1 -122.6(14) . . . . ?
N1 C157 C158 C159 175.6(13) . . . . ?
C161 C157 C158 C159 0 . . . . ?
Fe1 C157 C158 C159 -58.9(5) . . . . ?
N1 C157 C158 Fe1 -125.6(12) . . . . ?
C161 C157 C158 Fe1 58.9(5) . . . . ?
C157 C158 C159 C160 0 . . . . ?
Fe1 C158 C159 C160 -57.6(6) . . . . ?
C157 C158 C159 Fe1 57.6(6) . . . . ?
C158 C159 C160 C161 0 . . . . ?
Fe1 C159 C160 C161 -59.3(4) . . . . ?
C158 C159 C160 Fe1 59.3(4) . . . . ?
N1 C157 C161 C160 -176.0(12) . . . . ?
C158 C157 C161 C160 0 . . . . ?
Fe1 C157 C161 C160 61.5(5) . . . . ?
N1 C157 C161 Fe1 122.5(11) . . . . ?
C158 C157 C161 Fe1 -61.5(5) . . . . ?
C159 C160 C161 C157 0 . . . . ?
Fe1 C160 C161 C157 -61.7(6) . . . . ?
C159 C160 C161 Fe1 61.7(6) . . . . ?
C4 N4 C162 C163 8(2) . . . . ?
C4 N4 C162 C166 178.8(11) . . . . ?
C4 N4 C162 Fe1 -87.8(16) . . . . ?
C166 C162 C163 C164 2.6(14) . . . . ?
N4 C162 C163 C164 174.3(11) . . . . ?
Fe1 C162 C163 C164 -58.1(8) . . . . ?
C166 C162 C163 Fe1 60.7(9) . . . . ?
N4 C162 C163 Fe1 -127.6(13) . . . . ?
C162 C163 C164 C165 -3.1(16) . . . . ?
Fe1 C163 C164 C165 -63.6(11) . . . . ?
C162 C163 C164 Fe1 60.5(9) . . . . ?
C163 C164 C165 C166 2.4(17) . . . . ?
Fe1 C164 C165 C166 -59.5(11) . . . . ?
C163 C164 C165 Fe1 61.9(9) . . . . ?
C164 C165 C166 C162 -0.7(17) . . . . ?
Fe1 C165 C166 C162 -58.7(9) . . . . ?
C164 C165 C166 Fe1 58.0(11) . . . . ?
C163 C162 C166 C165 -1.3(15) . . . . ?
N4 C162 C166 C165 -173.5(11) . . . . ?
Fe1 C162 C166 C165 59.1(10) . . . . ?
C163 C162 C166 Fe1 -60.4(9) . . . . ?
N4 C162 C166 Fe1 127.5(12) . . . . ?
C5 N5 C167 C168 -150.8(12) . . . . ?
C5 N5 C167 C171 28.4(18) . . . . ?
C5 N5 C167 Fe2 119.4(11) . . . . ?
N5 C167 C168 C169 178.2(10) . . . . ?
C171 C167 C168 C169 -1.2(14) . . . . ?
Fe2 C167 C168 C169 -59.7(8) . . . . ?
N5 C167 C168 Fe2 -122.2(11) . . . . ?
C171 C167 C168 Fe2 58.5(8) . . . . ?
C167 C168 C169 C170 1.3(14) . . . . ?
Fe2 C168 C169 C170 -58.7(8) . . . . ?
C167 C168 C169 Fe2 60.0(8) . . . . ?
C168 C169 C170 C171 -1.0(14) . . . . ?
Fe2 C169 C170 C171 -60.6(9) . . . . ?
C168 C169 C170 Fe2 59.6(8) . . . . ?
C169 C170 C171 C167 0.3(14) . . . . ?
Fe2 C170 C171 C167 -60.0(8) . . . . ?
C169 C170 C171 Fe2 60.2(8) . . . . ?
C168 C167 C171 C170 0.6(13) . . . . ?
N5 C167 C171 C170 -178.8(11) . . . . ?
Fe2 C167 C171 C170 59.5(8) . . . . ?
C168 C167 C171 Fe2 -58.9(8) . . . . ?
N5 C167 C171 Fe2 121.7(12) . . . . ?
C7 N7 C172 C176 -6.8(18) . . . . ?
C7 N7 C172 C173 176.3(11) . . . . ?
C7 N7 C172 Fe2 87.9(13) . . . . ?
N7 C172 C173 C174 177.7(10) . . . . ?
C176 C172 C173 C174 0.2(13) . . . . ?
Fe2 C172 C173 C174 -59.5(9) . . . . ?
N7 C172 C173 Fe2 -122.8(10) . . . . ?
C176 C172 C173 Fe2 59.8(8) . . . . ?
C172 C173 C174 C175 -0.5(15) . . . . ?
Fe2 C173 C174 C175 -59.6(10) . . . . ?
C172 C173 C174 Fe2 59.0(8) . . . . ?
C173 C174 C175 C176 0.6(16) . . . . ?
Fe2 C174 C175 C176 -58.6(10) . . . . ?
C173 C174 C175 Fe2 59.3(9) . . . . ?
C174 C175 C176 C172 -0.5(15) . . . . ?
Fe2 C175 C176 C172 -58.7(8) . . . . ?
C174 C175 C176 Fe2 58.2(10) . . . . ?
N7 C172 C176 C175 -177.1(11) . . . . ?
C173 C172 C176 C175 0.1(14) . . . . ?
Fe2 C172 C176 C175 59.6(9) . . . . ?
N7 C172 C176 Fe2 123.3(12) . . . . ?
C173 C172 C176 Fe2 -59.4(8) . . . . ?
C6 N6 C177 C181 -24(2) . . . . ?
C6 N6 C177 C178 156.2(12) . . . . ?
C6 N6 C177 Fe3 -119.7(13) . . . . ?
C181 C177 C178 C179 2.1(16) . . . . ?
N6 C177 C178 C179 -178.0(12) . . . . ?
Fe3 C177 C178 C179 59.5(10) . . . . ?
C181 C177 C178 Fe3 -57.5(10) . . . . ?
N6 C177 C178 Fe3 122.5(11) . . . . ?
C177 C178 C179 C180 -1.3(19) . . . . ?
Fe3 C178 C179 C180 57.8(13) . . . . ?
C177 C178 C179 Fe3 -59.1(10) . . . . ?
C178 C179 C180 C181 0(2) . . . . ?
Fe3 C179 C180 C181 59.1(13) . . . . ?
C178 C179 C180 Fe3 -58.8(12) . . . . ?
N6 C177 C181 C180 178.2(13) . . . . ?
C178 C177 C181 C180 -1.9(16) . . . . ?
Fe3 C177 C181 C180 -58.9(10) . . . . ?
N6 C177 C181 Fe3 -123.0(14) . . . . ?
C178 C177 C181 Fe3 57.0(10) . . . . ?
C179 C180 C181 C177 1(2) . . . . ?
Fe3 C180 C181 C177 61.0(10) . . . . ?
C179 C180 C181 Fe3 -60.0(14) . . . . ?
C10 N10 C182 C186 20.3(18) . . . . ?
C10 N10 C182 C183 -162.1(11) . . . . ?
C10 N10 C182 Fe3 -73.7(14) . . . . ?
C186 C182 C183 C184 0.1(14) . . . . ?
N10 C182 C183 C184 -177.9(10) . . . . ?
Fe3 C182 C183 C184 59.6(8) . . . . ?
C186 C182 C183 Fe3 -59.5(9) . . . . ?
N10 C182 C183 Fe3 122.5(10) . . . . ?
C182 C183 C184 C185 -0.8(14) . . . . ?
Fe3 C183 C184 C185 58.5(10) . . . . ?
C182 C183 C184 Fe3 -59.3(8) . . . . ?
C183 C184 C185 C186 1.3(15) . . . . ?
Fe3 C184 C185 C186 59.7(9) . . . . ?
C183 C184 C185 Fe3 -58.4(9) . . . . ?
N10 C182 C186 C185 178.5(11) . . . . ?
C183 C182 C186 C185 0.7(14) . . . . ?
Fe3 C182 C186 C185 -59.0(9) . . . . ?
N10 C182 C186 Fe3 -122.5(12) . . . . ?
C183 C182 C186 Fe3 59.7(8) . . . . ?
C184 C185 C186 C182 -1.2(15) . . . . ?
Fe3 C185 C186 C182 59.4(9) . . . . ?
C184 C185 C186 Fe3 -60.7(10) . . . . ?
C8 N8 C187 C191 -6.9(19) . . . . ?
C8 N8 C187 C188 172.5(11) . . . . ?
C8 N8 C187 Fe4 -101.0(12) . . . . ?
C191 C187 C188 C189 0.4(15) . . . . ?
N8 C187 C188 C189 -179.2(11) . . . . ?
Fe4 C187 C188 C189 59.5(9) . . . . ?
C191 C187 C188 Fe4 -59.1(9) . . . . ?
N8 C187 C188 Fe4 121.3(11) . . . . ?
C187 C188 C189 C190 0.2(15) . . . . ?
Fe4 C188 C189 C190 59.7(9) . . . . ?
C187 C188 C189 Fe4 -59.4(9) . . . . ?
C188 C189 C190 C191 -0.8(15) . . . . ?
Fe4 C189 C190 C191 58.5(9) . . . . ?
C188 C189 C190 Fe4 -59.2(9) . . . . ?
N8 C187 C191 C190 178.6(12) . . . . ?
C188 C187 C191 C190 -0.9(15) . . . . ?
Fe4 C187 C191 C190 -59.9(9) . . . . ?
N8 C187 C191 Fe4 -121.5(13) . . . . ?
C188 C187 C191 Fe4 59.0(9) . . . . ?
C189 C190 C191 C187 1.1(15) . . . . ?
Fe4 C190 C191 C187 59.7(9) . . . . ?
C189 C190 C191 Fe4 -58.6(10) . . . . ?
C11 N11 C192 C193 174.9(12) . . . . ?
C11 N11 C192 C196 -1.0(19) . . . . ?
C11 N11 C192 Fe4 -95.2(13) . . . . ?
N11 C192 C193 C194 -177.4(11) . . . . ?
C196 C192 C193 C194 -0.8(15) . . . . ?
Fe4 C192 C193 C194 59.7(9) . . . . ?
N11 C192 C193 Fe4 123.0(12) . . . . ?
C196 C192 C193 Fe4 -60.5(9) . . . . ?
C192 C193 C194 C195 -1.2(16) . . . . ?
Fe4 C193 C194 C195 58.9(10) . . . . ?
C192 C193 C194 Fe4 -60.1(9) . . . . ?
C193 C194 C195 C196 2.7(17) . . . . ?
Fe4 C194 C195 C196 61.2(10) . . . . ?
C193 C194 C195 Fe4 -58.5(10) . . . . ?
C194 C195 C196 C192 -3.1(16) . . . . ?
Fe4 C195 C196 C192 57.5(9) . . . . ?
C194 C195 C196 Fe4 -60.6(10) . . . . ?
C193 C192 C196 C195 2.4(15) . . . . ?
N11 C192 C196 C195 178.8(12) . . . . ?
Fe4 C192 C196 C195 -57.7(9) . . . . ?
C193 C192 C196 Fe4 60.1(9) . . . . ?
N11 C192 C196 Fe4 -123.5(13) . . . . ?
C9 N9 C197 C198 -179.5(13) . . . . ?
C9 N9 C197 C201 0(2) . . . . ?
C9 N9 C197 Fe5 94(2) . . . . ?
N9 C197 C198 C199 177.5(14) . . . . ?
C201 C197 C198 C199 -2.5(19) . . . . ?
Fe5 C197 C198 C199 -60.6(12) . . . . ?
N9 C197 C198 Fe5 -121.9(14) . . . . ?
C201 C197 C198 Fe5 58.1(11) . . . . ?
C197 C198 C199 C200 2(2) . . . . ?
Fe5 C198 C199 C200 -58.5(14) . . . . ?
C197 C198 C199 Fe5 60.7(13) . . . . ?
C198 C199 C200 C201 -1(2) . . . . ?
Fe5 C199 C200 C201 -59.5(12) . . . . ?
C198 C199 C200 Fe5 58.4(12) . . . . ?
N9 C197 C201 C200 -178.3(15) . . . . ?
C198 C197 C201 C200 1.7(17) . . . . ?
Fe5 C197 C201 C200 59.0(10) . . . . ?
N9 C197 C201 Fe5 122.8(17) . . . . ?
C198 C197 C201 Fe5 -57.3(11) . . . . ?
C199 C200 C201 C197 -0.4(19) . . . . ?
Fe5 C200 C201 C197 -60.9(11) . . . . ?
C199 C200 C201 Fe5 60.5(13) . . . . ?
C2 N2 C202 C203 -170.7(11) . . . . ?
C2 N2 C202 C206 7.4(18) . . . . ?
C2 N2 C202 Fe5 100.0(17) . . . . ?
N2 C202 C203 C204 178.4(12) . . . . ?
C206 C202 C203 C204 0 . . . . ?
Fe5 C202 C203 C204 -58.3(5) . . . . ?
N2 C202 C203 Fe5 -123.3(11) . . . . ?
C206 C202 C203 Fe5 58.3(5) . . . . ?
C202 C203 C204 C205 0 . . . . ?
Fe5 C203 C204 C205 -59.0(6) . . . . ?
C202 C203 C204 Fe5 59.0(6) . . . . ?
C203 C204 C205 C206 0 . . . . ?
Fe5 C204 C205 C206 -59.4(4) . . . . ?
C203 C204 C205 Fe5 59.4(4) . . . . ?
C204 C205 C206 C202 0 . . . . ?
Fe5 C205 C206 C202 -59.0(6) . . . . ?
C204 C205 C206 Fe5 59.0(6) . . . . ?
N2 C202 C206 C205 -178.3(13) . . . . ?
C203 C202 C206 C205 0 . . . . ?
Fe5 C202 C206 C205 58.3(5) . . . . ?
N2 C202 C206 Fe5 123.4(12) . . . . ?
C203 C202 C206 Fe5 -58.3(5) . . . . ?
C12 N12 C207 C208 15.7(17) . . . . ?
C12 N12 C207 C211 -164.6(10) . . . . ?
C12 N12 C207 Fe6 108.2(11) . . . . ?
N12 C207 C208 C209 179.0(10) . . . . ?
C211 C207 C208 C209 -0.7(13) . . . . ?
Fe6 C207 C208 C209 59.0(8) . . . . ?
N12 C207 C208 Fe6 120.0(12) . . . . ?
C211 C207 C208 Fe6 -59.7(8) . . . . ?
C207 C208 C209 C210 1.7(14) . . . . ?
Fe6 C208 C209 C210 60.8(9) . . . . ?
C207 C208 C209 Fe6 -59.2(8) . . . . ?
C208 C209 C210 C211 -2.1(15) . . . . ?
Fe6 C209 C210 C211 57.9(9) . . . . ?
C208 C209 C210 Fe6 -60.0(8) . . . . ?
C209 C210 C211 C207 1.6(15) . . . . ?
Fe6 C210 C211 C207 58.7(8) . . . . ?
C209 C210 C211 Fe6 -57.1(9) . . . . ?
C208 C207 C211 C210 -0.5(14) . . . . ?
N12 C207 C211 C210 179.7(10) . . . . ?
Fe6 C207 C211 C210 -60.4(9) . . . . ?
C208 C207 C211 Fe6 59.8(9) . . . . ?
N12 C207 C211 Fe6 -119.9(10) . . . . ?
C3 N3 C212 C213 -9(2) . . . . ?
C3 N3 C212 C216 172.5(12) . . . . ?
C3 N3 C212 Fe6 86.8(16) . . . . ?
C216 C212 C213 C214 3.1(17) . . . . ?
N3 C212 C213 C214 -175.7(14) . . . . ?
Fe6 C212 C213 C214 60.7(12) . . . . ?
C216 C212 C213 Fe6 -57.6(10) . . . . ?
N3 C212 C213 Fe6 123.6(14) . . . . ?
C212 C213 C214 C215 -1(2) . . . . ?
Fe6 C213 C214 C215 60.2(16) . . . . ?
C212 C213 C214 Fe6 -61.6(11) . . . . ?
C213 C214 C215 C216 -1(2) . . . . ?
Fe6 C214 C215 C216 58.9(14) . . . . ?
C213 C214 C215 Fe6 -59.7(13) . . . . ?
C213 C212 C216 C215 -3.4(17) . . . . ?
N3 C212 C216 C215 175.6(12) . . . . ?
Fe6 C212 C216 C215 -61.3(10) . . . . ?
C213 C212 C216 Fe6 57.9(10) . . . . ?
N3 C212 C216 Fe6 -123.1(11) . . . . ?
C214 C215 C216 C212 3(2) . . . . ?
Fe6 C215 C216 C212 63.1(10) . . . . ?
C214 C215 C216 Fe6 -60.5(16) . . . . ?
Cl11 C217 Cl9 Cl6 -141.9(14) . . . . ?
Cl10 C217 Cl9 Cl6 -25(3) . . . . ?
Cl7 C217 Cl9 Cl6 107.9(19) . . . . ?
Cl9 C217 Cl10 Cl5 -102(2) . . . . ?
Cl11 C217 Cl10 Cl5 16(3) . . . . ?
Cl7 C217 Cl10 Cl5 131.4(18) . . . . ?
Cl9 C217 Cl11 Cl8 22(3) . . . . ?
Cl10 C217 Cl11 Cl8 -97(3) . . . . ?
Cl7 C217 Cl11 Cl8 136(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl5 0.88 2.37 3.221(13) 164.1 .
N2 H2 Cl5 0.88 2.28 3.147(14) 169.3 .
N3 H3 Cl5 0.88 2.27 3.127(10) 165.5 .
N4 H4 Cl6 0.88 2.27 3.138(11) 166.8 .
N5 H5 Cl6 0.88 2.36 3.224(8) 166.9 .
N6 H6 Cl6 0.88 2.27 3.141(10) 169.9 .
N7 H7 Cl7 0.88 2.33 3.165(9) 158.3 .
N8 H8 Cl7 0.88 2.49 3.339(9) 163.3 .
N9 H9 Cl7 0.88 2.37 3.240(13) 172.7 .
N10 H10 Cl8 0.88 2.33 3.207(10) 175.4 .
N11 H11 Cl8 0.88 2.27 3.120(10) 163.6 .
N12 H12 Cl8 0.88 2.35 3.205(9) 165.3 .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ISEKI-PtBr4-New4
_database_code_depnum_ccdc_archive 'CCDC 1405345'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;

_audit_creation_method           'WinGX routine CIF_UPDATE'
_shelx_SHELXL_version_number     2014/7

#---------------------------------------------------------------------#

_chemical_formula_moiety         
'C216 H180 Br4 Fe6 N12 O12 P12 Pt4, 4(Br), 21(C H Cl3)'
_chemical_formula_sum            'C237 H201 Br8 Cl63 Fe6 N12 O12 P12 Pt4'
_chemical_formula_weight         7768.82

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'
Br Br -0.2901 2.4595 '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'
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'
Pt Pt -1.7033 8.3905 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_symmetry_Int_Tables_number      2

_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, -z'

_cell_length_a                   21.46830(10)
_cell_length_b                   23.59400(10)
_cell_length_c                   32.9537(8)
_cell_angle_alpha                88.034(3)
_cell_angle_beta                 89.129(3)
_cell_angle_gamma                65.458(2)
_cell_volume                     15174.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    27167
_cell_measurement_theta_min      2.9794
_cell_measurement_theta_max      27.4816
_cell_measurement_wavelength     0.71075

_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7604

_exptl_absorpt_coefficient_mu    3.839
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_shelx_estimated_absorpt_T_min   0.392
_shelx_estimated_absorpt_T_max   0.447
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8177

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             13.7500
_diffrn_source_voltage           55.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            75372
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.859
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.859

_diffrn_measurement_details      
;
scan:
	Number of images: 1800
	           Slice: -80.0000 - 100.0000
	     Image width: 0.1000
	        Exp time: 24.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 75.1584
	          2theta: 30.1144
scan:
	Number of images: 540
	           Slice: -10.0000 - 44.0000
	     Image width: 0.1000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 75.1584
	          2theta: 30.1144
scan:
	Number of images: 540
	           Slice: -10.0000 - 44.0000
	     Image width: 0.1000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 75.1584
	          2theta: 30.1144
scan:
	Number of images: 540
	           Slice: -10.0000 - 44.0000
	     Image width: 0.1000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 75.1584
	          2theta: 30.1144
scan:
	Number of images: 540
	           Slice: -10.0000 - 44.0000
	     Image width: 0.1000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 75.1584
	          2theta: 30.1144

;

_diffrn_special_details          
;

;

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
The large pore void is contained in the structure.
See_platon_squeeze_details below.
;

_reflns_number_total             45899
_reflns_number_gt                36867
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²+74.3789P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         45899
_refine_ls_number_parameters     2719
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2063
_refine_ls_wR_factor_gt          0.1895
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         3.206
_refine_diff_density_min         -2.338
_refine_diff_density_rms         0.140

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 0.16441(2) 0.14734(2) 0.04189(2) 0.05026(10) Uani 1 1 d . . . . .
Pt2 Pt 0.04275(2) -0.17282(2) 0.31257(2) 0.04833(10) Uani 1 1 d . . . . .
Pt3 Pt 0.21761(2) 0.28563(2) 0.39892(2) 0.04188(9) Uani 1 1 d . . . . .
Pt4 Pt -0.36433(2) 0.37888(2) 0.29263(2) 0.05774(11) Uani 1 1 d . . . . .
Br1 Br 0.15729(6) 0.04645(5) 0.03061(3) 0.0663(3) Uani 1 1 d . . . . .
Br2 Br -0.07021(5) -0.12708(5) 0.34839(3) 0.0607(2) Uani 1 1 d . . . . .
Br3 Br 0.30981(4) 0.26309(4) 0.34708(3) 0.0512(2) Uani 1 1 d . . . . .
Br4 Br -0.32376(6) 0.45121(5) 0.32441(4) 0.0758(3) Uani 1 1 d . . . . .
P1 P 0.27897(13) 0.08028(12) 0.05387(8) 0.0566(6) Uani 1 1 d . . . . .
P2 P 0.18233(13) 0.23442(12) 0.05001(8) 0.0548(6) Uani 1 1 d . . . . .
P3 P 0.05409(13) 0.20035(12) 0.01310(7) 0.0546(6) Uani 1 1 d . . . . .
P4 P 0.09703(13) -0.17055(12) 0.37359(7) 0.0521(5) Uani 1 1 d . . . . .
P5 P 0.14254(13) -0.22569(11) 0.27830(7) 0.0529(5) Uani 1 1 d . . . . .
P6 P -0.02648(13) -0.18560(11) 0.26306(7) 0.0505(5) Uani 1 1 d . . . . .
P7 P 0.28185(12) 0.18602(11) 0.42813(7) 0.0492(5) Uani 1 1 d . . . . .
P8 P 0.13761(11) 0.31934(11) 0.44930(7) 0.0478(5) Uani 1 1 d . . . . .
P9 P 0.18385(11) 0.38509(10) 0.36899(7) 0.0441(5) Uani 1 1 d . . . . .
P10 P -0.38327(12) 0.35911(12) 0.36030(8) 0.0542(6) Uani 1 1 d . . . . .
P11 P -0.41121(12) 0.31603(13) 0.26866(8) 0.0573(6) Uani 1 1 d . . . . .
P12 P -0.36305(17) 0.42842(16) 0.22946(11) 0.0839(10) Uani 1 1 d . U . . .
Fe1 Fe 0.18829(8) -0.06086(7) 0.16806(4) 0.0589(3) Uani 1 1 d . . . . .
Fe2 Fe 0.18159(8) 0.27882(7) 0.21348(4) 0.0634(4) Uani 1 1 d . . . . .
Fe3 Fe -0.14392(9) 0.29674(9) 0.13271(6) 0.0782(5) Uani 1 1 d . . . . .
Fe4 Fe 0.17469(7) 0.02079(6) 0.38485(4) 0.0507(3) Uani 1 1 d . . . . .
Fe5 Fe -0.21096(7) 0.07377(6) 0.27608(4) 0.0584(3) Uani 1 1 d . . . . .
Fe6 Fe -0.10786(7) 0.32537(8) 0.38930(6) 0.0772(5) Uani 1 1 d . . . . .
C1 C 0.2928(5) 0.0121(5) 0.0910(3) 0.066(3) Uani 1 1 d . . . . .
O1 O 0.3428(4) -0.0363(4) 0.0876(3) 0.096(3) Uani 1 1 d . . . . .
N1 N 0.2462(4) 0.0251(4) 0.1209(2) 0.060(2) Uani 1 1 d . . . . .
H1N H 0.2109 0.0616 0.1199 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2242(5) 0.2366(5) 0.0999(3) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.2583(4) 0.2671(4) 0.1021(3) 0.083(2) Uani 1 1 d . . . . .
N2 N 0.2071(5) 0.2092(4) 0.1311(2) 0.062(2) Uani 1 1 d . . . . .
H2N H 0.1823 0.1886 0.1257 0.075 Uiso 1 1 calc R U . . .
C3 C -0.0147(5) 0.2696(5) 0.0379(3) 0.060(2) Uani 1 1 d . . . . .
O3 O -0.0589(4) 0.3116(4) 0.0192(3) 0.094(3) Uani 1 1 d . . . . .
N3 N -0.0129(5) 0.2620(4) 0.0788(3) 0.066(2) Uani 1 1 d . . . . .
H3N H 0.0204 0.2281 0.0888 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1707(5) -0.1452(4) 0.3751(3) 0.052(2) Uani 1 1 d . . . . .
O4 O 0.2200(4) -0.1719(3) 0.3976(2) 0.0689(18) Uani 1 1 d . . . . .
N4 N 0.1571(4) -0.0934(4) 0.3531(3) 0.0567(19) Uani 1 1 d . . . . .
H4N H 0.1204 -0.0800 0.3376 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1511(5) -0.1956(5) 0.2245(3) 0.054(2) Uani 1 1 d . . . . .
O5 O 0.1872(4) -0.2324(4) 0.2007(2) 0.079(2) Uani 1 1 d . . . . .
N5 N 0.1186(4) -0.1337(4) 0.2191(2) 0.0519(18) Uani 1 1 d . . . . .
H5N H 0.0935 -0.1120 0.2392 0.062 Uiso 1 1 calc R U . . .
C6 C -0.1075(6) -0.1126(5) 0.2515(3) 0.061(2) Uani 1 1 d . . . . .
O6 O -0.1591(4) -0.1186(4) 0.2413(3) 0.089(3) Uani 1 1 d . . . . .
N6 N -0.1033(4) -0.0589(4) 0.2533(2) 0.0552(18) Uani 1 1 d . . . . .
H6N H -0.0654 -0.0594 0.2635 0.066 Uiso 1 1 calc R U . . .
C7 C 0.2395(5) 0.1324(4) 0.4456(3) 0.054(2) Uani 1 1 d . . . . .
O7 O 0.2592(4) 0.0989(4) 0.4761(2) 0.073(2) Uani 1 1 d . . . . .
N7 N 0.1931(4) 0.1346(3) 0.4190(2) 0.0495(17) Uani 1 1 d . . . . .
H7N H 0.1838 0.1623 0.3989 0.059 Uiso 1 1 calc R U . . .
C8 C 0.0443(5) 0.3588(5) 0.4318(4) 0.062(3) Uani 1 1 d . . . . .
O8 O 0.0023(4) 0.3934(4) 0.4540(3) 0.086(2) Uani 1 1 d . . . . .
N8 N 0.0313(4) 0.3386(4) 0.3975(3) 0.069(2) Uani 1 1 d . . . . .
H8N H 0.0658 0.3099 0.3848 0.083 Uiso 1 1 calc R U . . .
C9 C 0.1797(4) 0.3877(4) 0.3112(3) 0.0448(19) Uani 1 1 d . . . . .
O9 O 0.1888(4) 0.4288(3) 0.29307(19) 0.0576(16) Uani 1 1 d . . . . .
N9 N 0.1590(4) 0.3476(3) 0.2959(2) 0.0496(17) Uani 1 1 d . . . . .
H9N H 0.1563 0.3183 0.3122 0.060 Uiso 1 1 calc R U . . .
C10 C -0.3068(5) 0.3410(6) 0.3940(3) 0.067(3) Uani 1 1 d . . . . .
O10 O -0.3169(4) 0.3571(5) 0.4293(3) 0.090(3) Uani 1 1 d . . . . .
N10 N -0.2452(4) 0.3114(4) 0.3778(3) 0.065(2) Uani 1 1 d . . . . .
H10N H -0.2436 0.3038 0.3517 0.077 Uiso 1 1 calc R U . . .
C11 C -0.3730(5) 0.2332(4) 0.2908(3) 0.055(2) Uani 1 1 d . . . . .
O11 O -0.4089(4) 0.2038(3) 0.2926(2) 0.0688(19) Uani 1 1 d . . . . .
N11 N -0.3060(4) 0.2105(4) 0.2984(2) 0.0545(18) Uani 1 1 d . . . . .
H11N H -0.2860 0.2362 0.2951 0.065 Uiso 1 1 calc R U . . .
C12 C -0.3295(6) 0.3850(7) 0.1821(5) 0.094(4) Uani 1 1 d . . . . .
O12 O -0.3543(5) 0.4049(6) 0.1486(3) 0.128(4) Uani 1 1 d . . . . .
N12 N -0.2727(4) 0.3331(5) 0.1886(3) 0.074(3) Uani 1 1 d . . . . .
H12N H -0.2599 0.3220 0.2140 0.089 Uiso 1 1 calc R U . . .
C13 C 0.3224(6) 0.0422(5) 0.0090(4) 0.069(3) Uani 1 1 d . . . . .
C14 C 0.3950(6) 0.0047(5) 0.0112(4) 0.071(3) Uani 1 1 d . . . . .
H1 H 0.4185 -0.0017 0.0363 0.085 Uiso 1 1 calc R U . . .
C15 C 0.4306(6) -0.0225(6) -0.0243(4) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.4786 -0.0473 -0.0233 0.097 Uiso 1 1 calc R U . . .
C16 C 0.3956(7) -0.0130(8) -0.0604(5) 0.108(5) Uani 1 1 d . . . . .
H3 H 0.4201 -0.0317 -0.0841 0.129 Uiso 1 1 calc R U . . .
C17 C 0.3261(8) 0.0230(8) -0.0630(4) 0.108(5) Uani 1 1 d . . . . .
H4 H 0.3032 0.0296 -0.0883 0.129 Uiso 1 1 calc R U . . .
C18 C 0.2900(7) 0.0494(8) -0.0282(4) 0.094(4) Uani 1 1 d . . . . .
H5 H 0.2418 0.0730 -0.0298 0.112 Uiso 1 1 calc R U . . .
C19 C 0.3403(5) 0.1065(5) 0.0751(3) 0.060(2) Uani 1 1 d . . . . .
C20 C 0.3550(6) 0.1005(6) 0.1163(3) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.3317 0.0836 0.1344 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4046(6) 0.1193(6) 0.1316(4) 0.080(3) Uani 1 1 d . . . . .
H7 H 0.4161 0.1146 0.1596 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4351(6) 0.1446(7) 0.1042(5) 0.095(4) Uani 1 1 d . . . . .
H8 H 0.4694 0.1563 0.1140 0.114 Uiso 1 1 calc R U . . .
C23 C 0.4203(6) 0.1540(6) 0.0646(4) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.4406 0.1748 0.0474 0.085 Uiso 1 1 calc R U . . .
C24 C 0.3753(5) 0.1331(5) 0.0496(4) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.3672 0.1363 0.0212 0.084 Uiso 1 1 calc R U . . .
C25 C 0.2368(5) 0.2455(5) 0.0101(3) 0.062(3) Uani 1 1 d . . . . .
C26 C 0.2651(7) 0.2879(6) 0.0137(5) 0.087(4) Uani 1 1 d . . . . .
H11 H 0.2554 0.3131 0.0368 0.105 Uiso 1 1 calc R U . . .
C27 C 0.3073(8) 0.2934(8) -0.0165(5) 0.103(5) Uani 1 1 d . U . . .
H12 H 0.3305 0.3195 -0.0129 0.124 Uiso 1 1 calc R U . . .
C28 C 0.3164(8) 0.2610(8) -0.0523(5) 0.107(5) Uani 1 1 d . U . . .
H13 H 0.3425 0.2680 -0.0739 0.128 Uiso 1 1 calc R U . . .
C29 C 0.2878(7) 0.2188(7) -0.0566(4) 0.088(4) Uani 1 1 d . . . . .
H14 H 0.2954 0.1952 -0.0804 0.106 Uiso 1 1 calc R U . . .
C30 C 0.2468(6) 0.2120(6) -0.0243(3) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.2260 0.1837 -0.0266 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1113(5) 0.3104(5) 0.0517(3) 0.059(2) Uani 1 1 d . . . . .
C32 C 0.0774(5) 0.3334(4) 0.0870(3) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.0915 0.3088 0.1113 0.067 Uiso 1 1 calc R U . . .
C33 C 0.0228(6) 0.3919(6) 0.0883(4) 0.073(3) Uani 1 1 d . . . . .
H17 H -0.0014 0.4057 0.1130 0.087 Uiso 1 1 calc R U . . .
C34 C 0.0039(7) 0.4295(6) 0.0539(4) 0.087(4) Uani 1 1 d . . . . .
H18 H -0.0312 0.4705 0.0550 0.104 Uiso 1 1 calc R U . . .
C35 C 0.0367(7) 0.4072(6) 0.0173(5) 0.100(5) Uani 1 1 d . . . . .
H19 H 0.0218 0.4316 -0.0071 0.121 Uiso 1 1 calc R U . . .
C36 C 0.0910(7) 0.3492(6) 0.0167(4) 0.081(3) Uani 1 1 d . . . . .
H20 H 0.1152 0.3352 -0.0080 0.098 Uiso 1 1 calc R U . . .
C37 C 0.0635(5) 0.2284(5) -0.0374(3) 0.058(2) Uani 1 1 d . . . . .
C38 C 0.1111(6) 0.1830(7) -0.0628(3) 0.076(3) Uani 1 1 d . . . . .
H21 H 0.1341 0.1409 -0.0535 0.091 Uiso 1 1 calc R U . . .
C39 C 0.1236(7) 0.2015(8) -0.1018(4) 0.089(4) Uani 1 1 d . . . . .
H22 H 0.1552 0.1713 -0.1190 0.107 Uiso 1 1 calc R U . . .
C40 C 0.0908(8) 0.2625(8) -0.1158(4) 0.093(4) Uani 1 1 d . . . . .
H23 H 0.1006 0.2743 -0.1422 0.112 Uiso 1 1 calc R U . . .
C41 C 0.0466(11) 0.3036(8) -0.0927(4) 0.123(6) Uani 1 1 d . . . . .
H24 H 0.0245 0.3455 -0.1027 0.148 Uiso 1 1 calc R U . . .
C42 C 0.0299(8) 0.2882(7) -0.0527(4) 0.099(4) Uani 1 1 d . . . . .
H25 H -0.0040 0.3191 -0.0371 0.119 Uiso 1 1 calc R U . . .
C43 C 0.0060(6) 0.1540(5) 0.0070(3) 0.065(3) Uani 1 1 d . . . . .
C44 C -0.0124(8) 0.1413(8) -0.0306(3) 0.104(5) Uani 1 1 d . . . . .
H26 H 0.0016 0.1565 -0.0545 0.124 Uiso 1 1 calc R U . . .
C45 C -0.0504(10) 0.1073(10) -0.0339(4) 0.127(7) Uani 1 1 d . . . . .
H27 H -0.0647 0.1016 -0.0600 0.153 Uiso 1 1 calc R U . . .
C46 C -0.0680(8) 0.0820(8) -0.0015(5) 0.097(4) Uani 1 1 d . . . . .
H28 H -0.0908 0.0554 -0.0045 0.116 Uiso 1 1 calc R U . . .
C47 C -0.0523(7) 0.0951(7) 0.0368(4) 0.087(4) Uani 1 1 d . . . . .
H29 H -0.0678 0.0805 0.0603 0.104 Uiso 1 1 calc R U . . .
C48 C -0.0148(7) 0.1290(6) 0.0405(3) 0.079(3) Uani 1 1 d . . . . .
H30 H -0.0024 0.1358 0.0668 0.095 Uiso 1 1 calc R U . . .
C49 C 0.1248(6) -0.2463(5) 0.3995(3) 0.062(2) Uani 1 1 d . . . . .
C50 C 0.1896(8) -0.2836(7) 0.4103(4) 0.097(4) Uani 1 1 d . . . . .
H31 H 0.2258 -0.2715 0.4040 0.116 Uiso 1 1 calc R U . . .
C51 C 0.2034(9) -0.3408(7) 0.4311(6) 0.121(6) Uani 1 1 d . . . . .
H32 H 0.2488 -0.3648 0.4403 0.145 Uiso 1 1 calc R U . . .
C52 C 0.1573(9) -0.3627(7) 0.4384(5) 0.106(5) Uani 1 1 d . . . . .
H33 H 0.1687 -0.4024 0.4512 0.127 Uiso 1 1 calc R U . . .
C53 C 0.0924(10) -0.3254(7) 0.4266(5) 0.115(6) Uani 1 1 d . . . . .
H34 H 0.0573 -0.3393 0.4319 0.138 Uiso 1 1 calc R U . . .
C54 C 0.0745(8) -0.2659(6) 0.4065(4) 0.088(4) Uani 1 1 d . . . . .
H35 H 0.0287 -0.2410 0.3983 0.105 Uiso 1 1 calc R U . . .
C55 C 0.0437(5) -0.1159(5) 0.4110(3) 0.057(2) Uani 1 1 d . . . . .
C56 C 0.0010(6) -0.0545(5) 0.3992(3) 0.062(2) Uani 1 1 d . . . . .
H36 H -0.0004 -0.0419 0.3714 0.075 Uiso 1 1 calc R U . . .
C57 C -0.0389(6) -0.0119(5) 0.4265(3) 0.067(3) Uani 1 1 d . . . . .
H37 H -0.0679 0.0293 0.4176 0.081 Uiso 1 1 calc R U . . .
C58 C -0.0364(7) -0.0293(7) 0.4671(4) 0.079(3) Uani 1 1 d . . . . .
H38 H -0.0649 -0.0007 0.4863 0.095 Uiso 1 1 calc R U . . .
C59 C 0.0076(7) -0.0884(7) 0.4795(3) 0.083(4) Uani 1 1 d . . . . .
H39 H 0.0109 -0.0995 0.5076 0.099 Uiso 1 1 calc R U . . .
C60 C 0.0479(6) -0.1327(6) 0.4519(3) 0.071(3) Uani 1 1 d . . . . .
H40 H 0.0776 -0.1736 0.4610 0.085 Uiso 1 1 calc R U . . .
C61 C 0.1582(5) -0.3064(4) 0.2731(3) 0.056(2) Uani 1 1 d . . . . .
C62 C 0.2077(7) -0.3463(6) 0.2476(4) 0.090(4) Uani 1 1 d . . . . .
H41 H 0.2346 -0.3308 0.2314 0.108 Uiso 1 1 calc R U . . .
C63 C 0.2190(8) -0.4082(5) 0.2452(5) 0.098(4) Uani 1 1 d . . . . .
H42 H 0.2532 -0.4346 0.2274 0.117 Uiso 1 1 calc R U . . .
C64 C 0.1824(7) -0.4309(5) 0.2675(4) 0.088(4) Uani 1 1 d . . . . .
H43 H 0.1898 -0.4732 0.2652 0.106 Uiso 1 1 calc R U . . .
C65 C 0.1331(7) -0.3927(5) 0.2943(4) 0.087(4) Uani 1 1 d . . . . .
H44 H 0.1082 -0.4097 0.3109 0.105 Uiso 1 1 calc R U . . .
C66 C 0.1199(6) -0.3299(5) 0.2969(4) 0.074(3) Uani 1 1 d . . . . .
H45 H 0.0853 -0.3037 0.3146 0.089 Uiso 1 1 calc R U . . .
C67 C 0.2233(5) -0.2308(5) 0.2975(3) 0.057(2) Uani 1 1 d . . . . .
C68 C 0.2462(6) -0.1840(6) 0.2886(3) 0.073(3) Uani 1 1 d . . . . .
H46 H 0.2175 -0.1482 0.2730 0.087 Uiso 1 1 calc R U . . .
C69 C 0.3084(6) -0.1877(7) 0.3013(4) 0.083(3) Uani 1 1 d . . . . .
H47 H 0.3221 -0.1550 0.2948 0.100 Uiso 1 1 calc R U . . .
C70 C 0.3505(8) -0.2395(8) 0.3235(5) 0.107(5) Uani 1 1 d . U . . .
H48 H 0.3933 -0.2421 0.3328 0.129 Uiso 1 1 calc R U . . .
C71 C 0.3327(8) -0.2854(8) 0.3319(6) 0.119(5) Uani 1 1 d . U . . .
H49 H 0.3635 -0.3212 0.3466 0.143 Uiso 1 1 calc R U . . .
C72 C 0.2657(7) -0.2831(6) 0.3192(4) 0.091(4) Uani 1 1 d . . . . .
H50 H 0.2526 -0.3162 0.3258 0.109 Uiso 1 1 calc R U . . .
C73 C -0.0622(6) -0.2415(5) 0.2776(3) 0.066(3) Uani 1 1 d . . . . .
C74 C -0.0969(6) -0.2593(5) 0.2486(4) 0.079(3) Uani 1 1 d . . . . .
H51 H -0.1030 -0.2413 0.2219 0.094 Uiso 1 1 calc R U . . .
C75 C -0.1219(8) -0.3021(7) 0.2585(5) 0.102(5) Uani 1 1 d . . . . .
H52 H -0.1467 -0.3134 0.2391 0.122 Uiso 1 1 calc R U . . .
C76 C -0.1106(9) -0.3294(8) 0.2977(6) 0.116(5) Uani 1 1 d . . . . .
H53 H -0.1275 -0.3598 0.3048 0.139 Uiso 1 1 calc R U . . .
C77 C -0.0763(8) -0.3133(7) 0.3255(5) 0.099(4) Uani 1 1 d . . . . .
H54 H -0.0689 -0.3325 0.3519 0.119 Uiso 1 1 calc R U . . .
C78 C -0.0519(7) -0.2694(5) 0.3160(4) 0.078(3) Uani 1 1 d . . . . .
H55 H -0.0277 -0.2581 0.3357 0.094 Uiso 1 1 calc R U . . .
C79 C 0.0067(5) -0.2071(5) 0.2126(3) 0.057(2) Uani 1 1 d . . . . .
C80 C 0.0012(6) -0.1613(6) 0.1832(3) 0.070(3) Uani 1 1 d . . . . .
H56 H -0.0219 -0.1184 0.1891 0.084 Uiso 1 1 calc R U . . .
C81 C 0.0304(6) -0.1795(7) 0.1447(3) 0.077(3) Uani 1 1 d . . . . .
H57 H 0.0275 -0.1484 0.1248 0.093 Uiso 1 1 calc R U . . .
C82 C 0.0622(8) -0.2399(8) 0.1353(4) 0.093(4) Uani 1 1 d . . . . .
H58 H 0.0809 -0.2509 0.1090 0.111 Uiso 1 1 calc R U . . .
C83 C 0.0678(7) -0.2863(7) 0.1641(4) 0.095(4) Uani 1 1 d . . . . .
H59 H 0.0897 -0.3288 0.1570 0.114 Uiso 1 1 calc R U . . .
C84 C 0.0421(6) -0.2714(5) 0.2025(3) 0.073(3) Uani 1 1 d . . . . .
H60 H 0.0477 -0.3034 0.2223 0.087 Uiso 1 1 calc R U . . .
C85 C 0.3276(5) 0.1969(5) 0.4707(3) 0.062(2) Uani 1 1 d . . . . .
C86 C 0.3178(7) 0.1838(6) 0.5112(4) 0.084(3) Uani 1 1 d . . . . .
H61 H 0.2899 0.1627 0.5188 0.100 Uiso 1 1 calc R U . . .
C87 C 0.3515(11) 0.2036(11) 0.5403(5) 0.136(7) Uani 1 1 d . . . . .
H62 H 0.3434 0.1973 0.5682 0.164 Uiso 1 1 calc R U . . .
C88 C 0.3929(11) 0.2299(13) 0.5315(5) 0.153(9) Uani 1 1 d . . . . .
H63 H 0.4140 0.2420 0.5526 0.184 Uiso 1 1 calc R U . . .
C89 C 0.4057(7) 0.2399(8) 0.4919(5) 0.100(4) Uani 1 1 d . . . . .
H64 H 0.4374 0.2575 0.4856 0.120 Uiso 1 1 calc R U . . .
C90 C 0.3729(5) 0.2246(6) 0.4602(4) 0.073(3) Uani 1 1 d . . . . .
H65 H 0.3808 0.2327 0.4327 0.088 Uiso 1 1 calc R U . . .
C91 C 0.3480(5) 0.1295(4) 0.3962(3) 0.055(2) Uani 1 1 d . . . . .
C92 C 0.3285(5) 0.1180(5) 0.3587(3) 0.061(2) Uani 1 1 d . . . . .
H66 H 0.2827 0.1402 0.3495 0.073 Uiso 1 1 calc R U . . .
C93 C 0.3756(7) 0.0745(6) 0.3348(4) 0.086(4) Uani 1 1 d . . . . .
H67 H 0.3622 0.0664 0.3091 0.103 Uiso 1 1 calc R U . . .
C94 C 0.4434(7) 0.0416(7) 0.3477(5) 0.105(5) Uani 1 1 d . . . . .
H68 H 0.4761 0.0120 0.3307 0.126 Uiso 1 1 calc R U . . .
C95 C 0.4618(7) 0.0524(7) 0.3845(6) 0.113(5) Uani 1 1 d . . . . .
H69 H 0.5077 0.0301 0.3933 0.136 Uiso 1 1 calc R U . . .
C96 C 0.4155(6) 0.0951(6) 0.4095(4) 0.087(4) Uani 1 1 d . . . . .
H70 H 0.4291 0.1013 0.4357 0.104 Uiso 1 1 calc R U . . .
C97 C 0.1521(5) 0.3747(5) 0.4791(3) 0.055(2) Uani 1 1 d . . . . .
C98 C 0.1014(6) 0.4222(5) 0.4992(3) 0.069(3) Uani 1 1 d . . . . .
H71 H 0.0561 0.4247 0.4988 0.083 Uiso 1 1 calc R U . . .
C99 C 0.1140(7) 0.4669(6) 0.5202(3) 0.082(4) Uani 1 1 d . . . . .
H72 H 0.0782 0.4985 0.5344 0.099 Uiso 1 1 calc R U . . .
C100 C 0.1792(8) 0.4642(7) 0.5198(5) 0.106(5) Uani 1 1 d . . . . .
H73 H 0.1877 0.4971 0.5306 0.127 Uiso 1 1 calc R U . . .
C101 C 0.2329(7) 0.4127(8) 0.5034(5) 0.108(6) Uani 1 1 d . . . . .
H74 H 0.2790 0.4069 0.5070 0.130 Uiso 1 1 calc R U . . .
C102 C 0.2185(6) 0.3701(7) 0.4817(4) 0.087(4) Uani 1 1 d . . . . .
H75 H 0.2546 0.3374 0.4685 0.105 Uiso 1 1 calc R U . . .
C103 C 0.1254(5) 0.2661(5) 0.4863(3) 0.062(2) Uani 1 1 d . . . . .
C104 C 0.0904(6) 0.2303(5) 0.4751(4) 0.070(3) Uani 1 1 d . . . . .
H76 H 0.0747 0.2344 0.4480 0.085 Uiso 1 1 calc R U . . .
C105 C 0.0778(8) 0.1904(8) 0.5008(5) 0.100(5) Uani 1 1 d . . . . .
H77 H 0.0527 0.1678 0.4926 0.120 Uiso 1 1 calc R U . . .
C106 C 0.1038(9) 0.1842(8) 0.5404(6) 0.117(5) Uani 1 1 d . . . . .
H78 H 0.1004 0.1531 0.5583 0.140 Uiso 1 1 calc R U . . .
C107 C 0.1332(9) 0.2205(8) 0.5541(4) 0.109(5) Uani 1 1 d . . . . .
H79 H 0.1444 0.2193 0.5820 0.130 Uiso 1 1 calc R U . . .
C108 C 0.1473(7) 0.2612(7) 0.5255(4) 0.091(4) Uani 1 1 d . . . . .
H80 H 0.1716 0.2845 0.5338 0.110 Uiso 1 1 calc R U . . .
C109 C 0.2438(5) 0.4192(5) 0.3791(3) 0.054(2) Uani 1 1 d . . . . .
C110 C 0.2262(6) 0.4821(5) 0.3653(3) 0.061(2) Uani 1 1 d . . . . .
H81 H 0.1848 0.5043 0.3508 0.073 Uiso 1 1 calc R U . . .
C111 C 0.2692(6) 0.5103(5) 0.3729(3) 0.067(3) Uani 1 1 d . . . . .
H82 H 0.2578 0.5519 0.3635 0.081 Uiso 1 1 calc R U . . .
C112 C 0.3293(6) 0.4777(7) 0.3943(4) 0.084(4) Uani 1 1 d . . . . .
H83 H 0.3588 0.4973 0.3999 0.101 Uiso 1 1 calc R U . . .
C113 C 0.3468(6) 0.4162(6) 0.4078(4) 0.070(3) Uani 1 1 d . . . . .
H84 H 0.3884 0.3936 0.4220 0.084 Uiso 1 1 calc R U . . .
C114 C 0.3030(5) 0.3886(5) 0.4002(3) 0.066(3) Uani 1 1 d . . . . .
H85 H 0.3144 0.3471 0.4099 0.079 Uiso 1 1 calc R U . . .
C115 C 0.1010(5) 0.4479(4) 0.3794(3) 0.053(2) Uani 1 1 d . . . . .
C116 C 0.0438(5) 0.4561(6) 0.3572(4) 0.071(3) Uani 1 1 d . . . . .
H86 H 0.0478 0.4279 0.3363 0.085 Uiso 1 1 calc R U . . .
C117 C -0.0196(8) 0.5046(8) 0.3645(6) 0.114(6) Uani 1 1 d . . . . .
H87 H -0.0587 0.5100 0.3490 0.137 Uiso 1 1 calc R U . . .
C118 C -0.0238(9) 0.5442(7) 0.3948(6) 0.113(5) Uani 1 1 d . U . . .
H88 H -0.0669 0.5776 0.3998 0.135 Uiso 1 1 calc R U . . .
C119 C 0.0318(8) 0.5383(5) 0.4190(5) 0.101(4) Uani 1 1 d . U . . .
H89 H 0.0270 0.5669 0.4396 0.121 Uiso 1 1 calc R U . . .
C120 C 0.0940(6) 0.4891(5) 0.4117(3) 0.067(3) Uani 1 1 d . . . . .
H90 H 0.1324 0.4827 0.4282 0.080 Uiso 1 1 calc R U . . .
C121 C -0.4480(5) 0.4277(5) 0.3855(3) 0.064(3) Uani 1 1 d . . . . .
C122 C -0.4656(5) 0.4209(5) 0.4255(3) 0.066(3) Uani 1 1 d . . . . .
H91 H -0.4464 0.3811 0.4389 0.079 Uiso 1 1 calc R U . . .
C123 C -0.5111(6) 0.4718(7) 0.4459(4) 0.083(4) Uani 1 1 d . . . . .
H92 H -0.5223 0.4668 0.4735 0.100 Uiso 1 1 calc R U . . .
C124 C -0.5392(6) 0.5275(7) 0.4274(4) 0.080(4) Uani 1 1 d . . . . .
H93 H -0.5697 0.5623 0.4420 0.097 Uiso 1 1 calc R U . . .
C125 C -0.5243(7) 0.5355(6) 0.3867(5) 0.091(4) Uani 1 1 d . . . . .
H94 H -0.5456 0.5752 0.3734 0.110 Uiso 1 1 calc R U . . .
C126 C -0.4783(6) 0.4849(6) 0.3659(4) 0.077(3) Uani 1 1 d . . . . .
H95 H -0.4678 0.4898 0.3382 0.093 Uiso 1 1 calc R U . . .
C127 C -0.4101(5) 0.2979(5) 0.3750(3) 0.054(2) Uani 1 1 d . . . . .
C128 C -0.3644(5) 0.2386(5) 0.3873(3) 0.061(2) Uani 1 1 d . . . . .
H96 H -0.3170 0.2296 0.3891 0.073 Uiso 1 1 calc R U . . .
C129 C -0.3864(6) 0.1918(6) 0.3970(4) 0.077(3) Uani 1 1 d . . . . .
H97 H -0.3540 0.1514 0.4053 0.092 Uiso 1 1 calc R U . . .
C130 C -0.4538(6) 0.2037(6) 0.3946(4) 0.075(3) Uani 1 1 d . . . . .
H98 H -0.4687 0.1718 0.4013 0.090 Uiso 1 1 calc R U . . .
C131 C -0.4998(6) 0.2614(6) 0.3826(4) 0.075(3) Uani 1 1 d . . . . .
H99 H -0.5468 0.2691 0.3807 0.090 Uiso 1 1 calc R U . . .
C132 C -0.4800(5) 0.3108(5) 0.3729(3) 0.060(2) Uani 1 1 d . . . . .
H100 H -0.5130 0.3512 0.3652 0.072 Uiso 1 1 calc R U . . .
C133 C -0.5030(5) 0.3485(5) 0.2780(3) 0.064(3) Uani 1 1 d . . . . .
C134 C -0.5397(5) 0.3128(6) 0.2738(4) 0.079(3) Uani 1 1 d . . . . .
H101 H -0.5181 0.2697 0.2682 0.095 Uiso 1 1 calc R U . . .
C135 C -0.6112(6) 0.3444(7) 0.2784(4) 0.084(4) Uani 1 1 d . . . . .
H102 H -0.6384 0.3219 0.2744 0.101 Uiso 1 1 calc R U . . .
C136 C -0.6426(6) 0.4038(8) 0.2880(4) 0.095(4) Uani 1 1 d . . . . .
H103 H -0.6905 0.4216 0.2928 0.114 Uiso 1 1 calc R U . . .
C137 C -0.6067(6) 0.4402(7) 0.2911(4) 0.085(4) Uani 1 1 d . . . . .
H104 H -0.6294 0.4833 0.2964 0.102 Uiso 1 1 calc R U . . .
C138 C -0.5362(5) 0.4113(6) 0.2860(4) 0.072(3) Uani 1 1 d . . . . .
H105 H -0.5101 0.4352 0.2881 0.086 Uiso 1 1 calc R U . . .
C139 C -0.4042(5) 0.2968(6) 0.2152(3) 0.070(3) Uani 1 1 d . . . . .
C140 C -0.3465(6) 0.2489(6) 0.2012(4) 0.075(3) Uani 1 1 d . . . . .
H106 H -0.3098 0.2268 0.2193 0.090 Uiso 1 1 calc R U . . .
C141 C -0.3410(8) 0.2320(8) 0.1609(4) 0.098(4) Uani 1 1 d . . . . .
H107 H -0.3019 0.1978 0.1513 0.117 Uiso 1 1 calc R U . . .
C142 C -0.3959(10) 0.2675(11) 0.1345(5) 0.126(7) Uani 1 1 d . . . . .
H108 H -0.3917 0.2594 0.1064 0.151 Uiso 1 1 calc R U . . .
C143 C -0.4518(9) 0.3109(11) 0.1481(5) 0.133(7) Uani 1 1 d . . . . .
H109 H -0.4892 0.3309 0.1299 0.160 Uiso 1 1 calc R U . . .
C144 C -0.4591(7) 0.3295(7) 0.1889(4) 0.097(4) Uani 1 1 d . . . . .
H110 H -0.4996 0.3627 0.1981 0.116 Uiso 1 1 calc R U . . .
C145 C -0.4485(7) 0.4826(7) 0.2195(5) 0.118(4) Uani 1 1 d D U . . .
C146 C -0.4893(7) 0.4799(9) 0.1879(6) 0.142(5) Uani 1 1 d D U . . .
H111 H -0.4696 0.4491 0.1680 0.170 Uiso 1 1 calc R U . . .
C147 C -0.5584(9) 0.5211(10) 0.1843(7) 0.178(8) Uani 1 1 d D U . . .
H112 H -0.5858 0.5188 0.1625 0.214 Uiso 1 1 calc R U . . .
C148 C -0.5855(12) 0.5654(10) 0.2140(7) 0.173(7) Uani 1 1 d D U . . .
H113 H -0.6321 0.5942 0.2118 0.207 Uiso 1 1 calc R U . . .
C149 C -0.5482(8) 0.5698(9) 0.2466(7) 0.156(7) Uani 1 1 d D U . . .
H114 H -0.5683 0.5997 0.2668 0.187 Uiso 1 1 calc R U . . .
C150 C -0.4795(8) 0.5281(7) 0.2482(5) 0.134(5) Uani 1 1 d D U . . .
H115 H -0.4524 0.5308 0.2699 0.161 Uiso 1 1 calc R U . . .
C151 C -0.3120(9) 0.4725(7) 0.2260(5) 0.104(5) Uani 1 1 d . U . . .
C152 C -0.2431(8) 0.4461(8) 0.2386(4) 0.096(4) Uani 1 1 d . . . . .
H116 H -0.2235 0.4050 0.2501 0.116 Uiso 1 1 calc R U . . .
C153 C -0.2037(10) 0.4798(10) 0.2343(6) 0.133(7) Uani 1 1 d . . . . .
H117 H -0.1573 0.4605 0.2428 0.160 Uiso 1 1 calc R U . . .
C154 C -0.2266(14) 0.5359(9) 0.2194(9) 0.171(12) Uani 1 1 d . . . . .
H118 H -0.1980 0.5576 0.2181 0.205 Uiso 1 1 calc R U . . .
C155 C -0.2914(16) 0.5633(12) 0.2057(9) 0.189(13) Uani 1 1 d . . . . .
H119 H -0.3068 0.6035 0.1929 0.227 Uiso 1 1 calc R U . . .
C156 C -0.3380(11) 0.5341(10) 0.2097(6) 0.139(7) Uani 1 1 d . U . . .
H120 H -0.3846 0.5553 0.2017 0.167 Uiso 1 1 calc R U . . .
C157 C 0.2502(5) -0.0163(5) 0.1540(3) 0.065(3) Uani 1 1 d . . . . .
C158 C 0.2903(6) -0.0817(5) 0.1565(3) 0.068(3) Uani 1 1 d . . . . .
H121 H 0.3180 -0.1072 0.1358 0.081 Uiso 1 1 calc R U . . .
C159 C 0.2803(7) -0.1015(7) 0.1975(4) 0.083(4) Uani 1 1 d . . . . .
H122 H 0.3002 -0.1430 0.2083 0.100 Uiso 1 1 calc R U . . .
C160 C 0.2359(7) -0.0485(7) 0.2182(3) 0.077(3) Uani 1 1 d . . . . .
H123 H 0.2213 -0.0488 0.2455 0.093 Uiso 1 1 calc R U . . .
C161 C 0.2165(6) 0.0050(6) 0.1922(3) 0.069(3) Uani 1 1 d . . . . .
H124 H 0.1871 0.0467 0.1986 0.083 Uiso 1 1 calc R U . . .
C162 C 0.1221(5) -0.1005(5) 0.1822(3) 0.062(3) Uani 1 1 d . . . . .
C163 C 0.0855(5) -0.0345(5) 0.1776(4) 0.068(3) Uani 1 1 d . . . . .
H125 H 0.0581 -0.0063 0.1973 0.082 Uiso 1 1 calc R U . . .
C164 C 0.0987(6) -0.0202(6) 0.1374(3) 0.075(3) Uani 1 1 d . . . . .
H126 H 0.0807 0.0205 0.1253 0.090 Uiso 1 1 calc R U . . .
C165 C 0.1417(7) -0.0742(7) 0.1179(3) 0.080(3) Uani 1 1 d . . . . .
H127 H 0.1576 -0.0761 0.0907 0.096 Uiso 1 1 calc R U . . .
C166 C 0.1578(7) -0.1266(6) 0.1462(3) 0.076(3) Uani 1 1 d . . . . .
H128 H 0.1862 -0.1692 0.1417 0.091 Uiso 1 1 calc R U . . .
C167 C 0.2250(6) 0.2096(5) 0.1732(3) 0.069(3) Uani 1 1 d . . . . .
C168 C 0.2738(7) 0.2275(6) 0.1884(4) 0.094(4) Uani 1 1 d . . . . .
H129 H 0.3009 0.2443 0.1736 0.112 Uiso 1 1 calc R U . . .
C169 C 0.2746(9) 0.2150(7) 0.2321(4) 0.103(6) Uani 1 1 d . . . . .
H130 H 0.3033 0.2218 0.2512 0.124 Uiso 1 1 calc R U . . .
C170 C 0.2270(10) 0.1918(6) 0.2411(4) 0.100(5) Uani 1 1 d . . . . .
H131 H 0.2171 0.1801 0.2674 0.120 Uiso 1 1 calc R U . . .
C171 C 0.1958(8) 0.1883(5) 0.2055(3) 0.085(4) Uani 1 1 d . . . . .
H132 H 0.1607 0.1740 0.2032 0.102 Uiso 1 1 calc R U . . .
C172 C 0.1410(5) 0.3493(4) 0.2548(3) 0.049(2) Uani 1 1 d . . . . .
C173 C 0.0912(6) 0.3288(5) 0.2408(3) 0.061(2) Uani 1 1 d . . . . .
H133 H 0.0665 0.3111 0.2572 0.074 Uiso 1 1 calc R U . . .
C174 C 0.0851(5) 0.3395(5) 0.1980(3) 0.062(2) Uani 1 1 d . . . . .
H134 H 0.0546 0.3311 0.1812 0.075 Uiso 1 1 calc R U . . .
C175 C 0.1306(6) 0.3639(4) 0.1848(3) 0.063(3) Uani 1 1 d . . . . .
H135 H 0.1372 0.3746 0.1575 0.076 Uiso 1 1 calc R U . . .
C176 C 0.1665(5) 0.3703(5) 0.2200(3) 0.061(2) Uani 1 1 d . . . . .
H136 H 0.2010 0.3858 0.2199 0.073 Uiso 1 1 calc R U . . .
C177 C -0.0587(7) 0.3027(6) 0.1075(4) 0.076(3) Uani 1 1 d . . . . .
C178 C -0.1200(8) 0.3585(7) 0.0985(5) 0.102(4) Uani 1 1 d . . . . .
H137 H -0.1391 0.3759 0.0727 0.123 Uiso 1 1 calc R U . . .
C179 C -0.1450(9) 0.3810(7) 0.1382(6) 0.106(5) Uani 1 1 d . U . . .
H138 H -0.1850 0.4180 0.1427 0.128 Uiso 1 1 calc R U . . .
C180 C -0.1050(8) 0.3436(8) 0.1686(5) 0.100(5) Uani 1 1 d . U . . .
H139 H -0.1120 0.3495 0.1969 0.120 Uiso 1 1 calc R U . . .
C181 C -0.0505(7) 0.2939(7) 0.1495(4) 0.083(4) Uani 1 1 d . . . . .
H140 H -0.0145 0.2603 0.1631 0.099 Uiso 1 1 calc R U . . .
C182 C -0.2298(6) 0.2933(7) 0.1569(4) 0.079(3) Uani 1 1 d . . . . .
C183 C -0.2371(9) 0.2999(10) 0.1148(5) 0.111(5) Uani 1 1 d . . . . .
H141 H -0.2716 0.3324 0.0996 0.134 Uiso 1 1 calc R U . . .
C184 C -0.1805(9) 0.2463(10) 0.0995(5) 0.120(6) Uani 1 1 d . . . . .
H142 H -0.1716 0.2378 0.0715 0.145 Uiso 1 1 calc R U . . .
C185 C -0.1392(8) 0.2076(8) 0.1321(5) 0.100(5) Uani 1 1 d . . . . .
H143 H -0.0993 0.1698 0.1299 0.120 Uiso 1 1 calc R U . . .
C186 C -0.1708(8) 0.2379(6) 0.1685(5) 0.096(4) Uani 1 1 d . . . . .
H144 H -0.1555 0.2240 0.1955 0.115 Uiso 1 1 calc R U . . .
C187 C 0.1962(5) -0.0573(5) 0.3521(3) 0.057(2) Uani 1 1 d . . . . .
C188 C 0.1789(6) -0.0039(5) 0.3259(3) 0.062(3) Uani 1 1 d . . . . .
H145 H 0.1420 0.0123 0.3071 0.074 Uiso 1 1 calc R U . . .
C189 C 0.2276(6) 0.0200(6) 0.3334(3) 0.070(3) Uani 1 1 d . . . . .
H146 H 0.2295 0.0554 0.3197 0.084 Uiso 1 1 calc R U . . .
C190 C 0.2721(6) -0.0152(6) 0.3636(4) 0.075(3) Uani 1 1 d . . . . .
H147 H 0.3088 -0.0077 0.3742 0.090 Uiso 1 1 calc R U . . .
C191 C 0.2536(6) -0.0648(5) 0.3762(4) 0.071(3) Uani 1 1 d . . . . .
H148 H 0.2752 -0.0962 0.3965 0.086 Uiso 1 1 calc R U . . .
C192 C 0.1567(5) 0.0960(5) 0.4200(3) 0.056(2) Uani 1 1 d . . . . .
C193 C 0.1003(5) 0.1079(5) 0.3936(3) 0.063(3) Uani 1 1 d . . . . .
H149 H 0.0831 0.1407 0.3736 0.075 Uiso 1 1 calc R U . . .
C194 C 0.0742(5) 0.0627(5) 0.4022(3) 0.065(3) Uani 1 1 d . . . . .
H150 H 0.0361 0.0601 0.3895 0.078 Uiso 1 1 calc R U . . .
C195 C 0.1154(6) 0.0223(5) 0.4331(3) 0.068(3) Uani 1 1 d . . . . .
H151 H 0.1107 -0.0132 0.4446 0.081 Uiso 1 1 calc R U . . .
C196 C 0.1653(6) 0.0439(5) 0.4441(3) 0.063(3) Uani 1 1 d . . . . .
H152 H 0.1990 0.0257 0.4646 0.075 Uiso 1 1 calc R U . . .
C197 C -0.1550(6) 0.0009(5) 0.2402(3) 0.062(2) Uani 1 1 d . . . . .
C198 C -0.2241(5) 0.0181(5) 0.2348(3) 0.066(3) Uani 1 1 d . . . . .
H153 H -0.2478 -0.0076 0.2397 0.079 Uiso 1 1 calc R U . . .
C199 C -0.2538(6) 0.0821(5) 0.2205(3) 0.065(3) Uani 1 1 d . . . . .
H154 H -0.3005 0.1066 0.2142 0.078 Uiso 1 1 calc R U . . .
C200 C -0.1996(6) 0.1012(5) 0.2177(3) 0.062(2) Uani 1 1 d . . . . .
H155 H -0.2038 0.1411 0.2083 0.075 Uiso 1 1 calc R U . . .
C201 C -0.1374(6) 0.0512(5) 0.2312(3) 0.067(3) Uani 1 1 d . . . . .
H156 H -0.0936 0.0518 0.2336 0.080 Uiso 1 1 calc R U . . .
C202 C -0.2646(5) 0.1485(5) 0.3115(3) 0.063(2) Uani 1 1 d . . . . .
C203 C -0.2844(7) 0.0997(5) 0.3209(3) 0.077(3) Uani 1 1 d . . . . .
H157 H -0.3291 0.1013 0.3189 0.092 Uiso 1 1 calc R U . . .
C204 C -0.2233(7) 0.0469(6) 0.3343(4) 0.085(4) Uani 1 1 d . . . . .
H158 H -0.2209 0.0073 0.3432 0.102 Uiso 1 1 calc R U . . .
C205 C -0.1670(6) 0.0646(5) 0.3318(3) 0.080(4) Uani 1 1 d . . . . .
H159 H -0.1208 0.0388 0.3386 0.096 Uiso 1 1 calc R U . . .
C206 C -0.1922(5) 0.1266(5) 0.3176(3) 0.065(3) Uani 1 1 d . . . . .
H160 H -0.1660 0.1501 0.3127 0.079 Uiso 1 1 calc R U . . .
C207 C -0.0354(6) 0.3603(6) 0.3795(5) 0.089(4) Uani 1 1 d . . . . .
C208 C -0.0962(6) 0.4086(6) 0.3914(6) 0.103(5) Uani 1 1 d . . . . .
H161 H -0.1020 0.4343 0.4140 0.123 Uiso 1 1 calc R U . . .
C209 C -0.1475(7) 0.4125(8) 0.3638(8) 0.136(8) Uani 1 1 d . . . . .
H162 H -0.1946 0.4402 0.3651 0.163 Uiso 1 1 calc R U . . .
C210 C -0.1169(8) 0.3685(9) 0.3342(7) 0.120(7) Uani 1 1 d . . . . .
H163 H -0.1397 0.3625 0.3114 0.144 Uiso 1 1 calc R U . . .
C211 C -0.0458(7) 0.3337(6) 0.3434(4) 0.088(4) Uani 1 1 d . . . . .
H164 H -0.0129 0.3003 0.3288 0.105 Uiso 1 1 calc R U . . .
C212 C -0.1813(5) 0.2907(5) 0.3984(3) 0.065(3) Uani 1 1 d . . . . .
C213 C -0.1701(6) 0.3159(6) 0.4350(4) 0.086(4) Uani 1 1 d . . . . .
H165 H -0.2027 0.3488 0.4500 0.103 Uiso 1 1 calc R U . . .
C214 C -0.0980(6) 0.2804(7) 0.4443(5) 0.091(4) Uani 1 1 d . . . . .
H166 H -0.0749 0.2864 0.4669 0.109 Uiso 1 1 calc R U . . .
C215 C -0.0677(5) 0.2357(5) 0.4147(4) 0.076(3) Uani 1 1 d . . . . .
H167 H -0.0215 0.2059 0.4142 0.091 Uiso 1 1 calc R U . . .
C216 C -0.1194(5) 0.2434(5) 0.3855(3) 0.062(2) Uani 1 1 d . . . . .
H168 H -0.1129 0.2205 0.3615 0.074 Uiso 1 1 calc R U . . .
C217 C -0.0260(8) 0.1743(8) 0.2612(5) 0.107(4) Uani 1 1 d . U . . .
H169 H -0.0763 0.2013 0.2608 0.128 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0107(3) 0.1284(2) 0.21834(14) 0.1293(15) Uani 1 1 d . U . . .
Cl2 Cl -0.0116(3) 0.1338(3) 0.30571(15) 0.1469(19) Uani 1 1 d . U . . .
Cl3 Cl 0.0122(6) 0.2235(5) 0.2530(3) 0.261(5) Uani 1 1 d . U . . .
Br5 Br 0.09677(6) 0.14505(5) 0.13074(3) 0.0691(3) Uani 1 1 d . . . . .
Br6 Br 0.02956(5) -0.03414(5) 0.28691(3) 0.0618(2) Uani 1 1 d . . . . .
Br7 Br 0.13785(5) 0.22972(5) 0.34050(3) 0.0591(2) Uani 1 1 d . . . . .
Br8 Br -0.20389(5) 0.28003(6) 0.27848(4) 0.0714(3) Uani 1 1 d . . . . .
C218 C 0.3962(10) -0.0327(13) 0.2230(6) 0.153(9) Uani 1 1 d . . . . .
H170 H 0.3698 -0.0489 0.2056 0.184 Uiso 1 1 calc R U . . .
Cl4 Cl 0.3930(6) -0.0627(4) 0.2702(2) 0.249(5) Uani 1 1 d . . . . .
Cl5 Cl 0.3463(3) 0.0493(2) 0.22277(13) 0.1249(14) Uani 1 1 d . . . . .
Cl6 Cl 0.4657(6) -0.0451(6) 0.1972(7) 0.431(13) Uani 1 1 d . . . . .
C219 C -0.3548(8) 0.5036(7) 0.4555(5) 0.105(5) Uani 1 1 d . . . . .
H171 H -0.3810 0.4812 0.4443 0.126 Uiso 1 1 calc R U . . .
Cl7 Cl -0.4140(4) 0.5830(3) 0.4630(3) 0.190(3) Uani 1 1 d . . . . .
Cl8 Cl -0.3202(3) 0.4684(3) 0.49719(16) 0.1334(15) Uani 1 1 d . . . . .
Cl9 Cl -0.2944(5) 0.5029(5) 0.41902(18) 0.235(5) Uani 1 1 d . . . . .
C220 C 0.3691(11) -0.2520(8) 0.4539(6) 0.134(6) Uani 1 1 d . . . . .
H172 H 0.3297 -0.2209 0.4380 0.161 Uiso 1 1 calc R U . . .
Cl10 Cl 0.4339(6) -0.3007(4) 0.4234(2) 0.256(5) Uani 1 1 d . . . . .
Cl11 Cl 0.4053(6) -0.2179(7) 0.4848(5) 0.373(10) Uani 1 1 d . . . . .
Cl12 Cl 0.3448(5) -0.2970(4) 0.4879(3) 0.228(4) Uani 1 1 d . . . . .
C221 C -0.2516(17) -0.1028(8) 0.3370(7) 0.267(10) Uani 1 1 d D U . . .
H173 H -0.2098 -0.1002 0.3249 0.320 Uiso 1 1 calc R U . . .
Cl13 Cl -0.3292(6) -0.0495(5) 0.3124(4) 0.271(5) Uani 1 1 d D U . . .
Cl14 Cl -0.2504(6) -0.1780(6) 0.3334(5) 0.315(6) Uani 1 1 d D U . . .
Cl15 Cl -0.2609(7) -0.0865(6) 0.3905(5) 0.309(6) Uani 1 1 d D U . . .
C222 C 0.2304(9) -0.1357(10) 0.5331(5) 0.145(9) Uani 1 1 d . . . . .
H174 H 0.2791 -0.1666 0.5359 0.174 Uiso 1 1 calc R U . . .
Cl16 Cl 0.2127(3) -0.1214(3) 0.48434(15) 0.1502(19) Uani 1 1 d . . . . .
Cl17 Cl 0.2232(4) -0.0561(3) 0.5525(2) 0.172(2) Uani 1 1 d . . . . .
Cl18 Cl 0.1861(3) -0.1541(3) 0.5652(2) 0.200(3) Uani 1 1 d . . . . .
Cl19 Cl 0.0661(2) -0.0008(2) -0.13393(12) 0.1039(11) Uani 1 1 d D U . . .
Cl20 Cl 0.1681(4) 0.0487(3) -0.1410(2) 0.184(3) Uani 1 1 d D U . . .
Cl21 Cl 0.1527(4) 0.0051(4) -0.0682(2) 0.197(3) Uani 1 1 d D U . . .
C223 C 0.1509(7) -0.0134(8) -0.1205(4) 0.122(4) Uani 1 1 d D U . . .
H175 H 0.1862 -0.0555 -0.1274 0.146 Uiso 1 1 calc R U . . .
Cl22 Cl 0.5257(7) 0.1707(6) 0.2001(3) 0.273(5) Uani 1 1 d . U . . .
Cl23 Cl 0.4561(4) 0.1488(4) 0.2656(4) 0.277(5) Uani 1 1 d . U . . .
Cl24 Cl 0.5708(6) 0.0518(5) 0.2373(6) 0.339(7) Uani 1 1 d . U . . .
C224 C 0.5318(10) 0.1304(11) 0.2438(8) 0.150(5) Uani 1 1 d . U . . .
H176 H 0.5607 0.1414 0.2627 0.180 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.267(3) . ?
Pt1 P1 2.337(3) . ?
Pt1 P3 2.366(3) . ?
Pt1 Br1 2.4884(11) . ?
Pt2 P5 2.286(2) . ?
Pt2 P6 2.332(2) . ?
Pt2 P4 2.353(2) . ?
Pt2 Br2 2.5030(10) . ?
Pt3 P8 2.282(2) . ?
Pt3 P9 2.335(2) . ?
Pt3 P7 2.355(2) . ?
Pt3 Br3 2.4909(9) . ?
Pt4 P11 2.276(3) . ?
Pt4 P10 2.327(3) . ?
Pt4 P12 2.358(3) . ?
Pt4 Br4 2.4804(12) . ?
P1 C13 1.794(11) . ?
P1 C19 1.827(11) . ?
P1 C1 1.912(10) . ?
P2 C31 1.810(11) . ?
P2 C25 1.831(9) . ?
P2 C2 1.898(10) . ?
P3 C43 1.807(10) . ?
P3 C37 1.809(9) . ?
P3 C3 1.889(10) . ?
P4 C49 1.818(10) . ?
P4 C55 1.825(10) . ?
P4 C4 1.911(9) . ?
P5 C61 1.804(9) . ?
P5 C67 1.810(10) . ?
P5 C5 1.921(9) . ?
P6 C79 1.804(10) . ?
P6 C73 1.827(10) . ?
P6 C6 1.903(11) . ?
P7 C85 1.811(10) . ?
P7 C91 1.840(10) . ?
P7 C7 1.911(9) . ?
P8 C97 1.789(9) . ?
P8 C103 1.814(11) . ?
P8 C8 1.914(10) . ?
P9 C109 1.817(9) . ?
P9 C115 1.818(9) . ?
P9 C9 1.906(9) . ?
P10 C127 1.811(10) . ?
P10 C121 1.852(11) . ?
P10 C10 1.886(11) . ?
P11 C133 1.818(10) . ?
P11 C139 1.823(11) . ?
P11 C11 1.900(10) . ?
P12 C145 1.775(15) . ?
P12 C151 1.796(15) . ?
P12 C12 1.862(17) . ?
C1 O1 1.208(13) . ?
C1 N1 1.342(13) . ?
N1 C157 1.417(13) . ?
N1 H1N 0.8800 . ?
C2 O2 1.225(12) . ?
C2 N2 1.325(13) . ?
N2 C167 1.446(12) . ?
N2 H2N 0.8800 . ?
C3 O3 1.210(13) . ?
C3 N3 1.351(13) . ?
N3 C177 1.426(13) . ?
N3 H3N 0.8800 . ?
C4 O4 1.227(11) . ?
C4 N4 1.325(12) . ?
N4 C187 1.420(12) . ?
N4 H4N 0.8800 . ?
C5 O5 1.201(12) . ?
C5 N5 1.338(12) . ?
N5 C162 1.441(12) . ?
N5 H5N 0.8800 . ?
C6 O6 1.227(12) . ?
C6 N6 1.310(13) . ?
N6 C197 1.443(13) . ?
N6 H6N 0.8800 . ?
C7 O7 1.222(12) . ?
C7 N7 1.321(12) . ?
N7 C192 1.424(12) . ?
N7 H7N 0.8800 . ?
C8 O8 1.196(13) . ?
C8 N8 1.318(14) . ?
N8 C207 1.436(14) . ?
N8 H8N 0.8800 . ?
C9 O9 1.202(10) . ?
C9 N9 1.318(11) . ?
N9 C172 1.409(11) . ?
N9 H9N 0.8800 . ?
C10 O10 1.223(13) . ?
C10 N10 1.327(13) . ?
N10 C212 1.425(13) . ?
N10 H10N 0.8800 . ?
C11 O11 1.231(11) . ?
C11 N11 1.334(12) . ?
N11 C202 1.417(13) . ?
N11 H11N 0.8800 . ?
C12 O12 1.224(16) . ?
C12 N12 1.335(15) . ?
N12 C182 1.464(15) . ?
N12 H12N 0.8800 . ?
C13 C18 1.387(17) . ?
C13 C14 1.440(16) . ?
C14 C15 1.406(16) . ?
C14 H1 0.9500 . ?
C15 C16 1.378(19) . ?
C15 H2 0.9500 . ?
C16 C17 1.38(2) . ?
C16 H3 0.9500 . ?
C17 C18 1.388(17) . ?
C17 H4 0.9500 . ?
C18 H5 0.9500 . ?
C19 C20 1.388(14) . ?
C19 C24 1.415(14) . ?
C20 C21 1.417(16) . ?
C20 H6 0.9500 . ?
C21 C22 1.367(18) . ?
C21 H7 0.9500 . ?
C22 C23 1.338(18) . ?
C22 H8 0.9500 . ?
C23 C24 1.359(15) . ?
C23 H9 0.9500 . ?
C24 H10 0.9500 . ?
C25 C30 1.368(16) . ?
C25 C26 1.377(16) . ?
C26 C27 1.375(18) . ?
C26 H11 0.9500 . ?
C27 C28 1.40(2) . ?
C27 H12 0.9500 . ?
C28 C29 1.38(2) . ?
C28 H13 0.9500 . ?
C29 C30 1.419(16) . ?
C29 H14 0.9500 . ?
C30 H15 0.9500 . ?
C31 C32 1.367(14) . ?
C31 C36 1.402(14) . ?
C32 C33 1.392(15) . ?
C32 H16 0.9500 . ?
C33 C34 1.374(17) . ?
C33 H17 0.9500 . ?
C34 C35 1.39(2) . ?
C34 H18 0.9500 . ?
C35 C36 1.382(18) . ?
C35 H19 0.9500 . ?
C36 H20 0.9500 . ?
C37 C42 1.373(17) . ?
C37 C38 1.422(16) . ?
C38 C39 1.400(16) . ?
C38 H21 0.9500 . ?
C39 C40 1.38(2) . ?
C39 H22 0.9500 . ?
C40 C41 1.30(2) . ?
C40 H23 0.9500 . ?
C41 C42 1.433(19) . ?
C41 H24 0.9500 . ?
C42 H25 0.9500 . ?
C43 C44 1.386(15) . ?
C43 C48 1.386(15) . ?
C44 C45 1.370(19) . ?
C44 H26 0.9500 . ?
C45 C46 1.33(2) . ?
C45 H27 0.9500 . ?
C46 C47 1.388(19) . ?
C46 H28 0.9500 . ?
C47 C48 1.360(17) . ?
C47 H29 0.9500 . ?
C48 H30 0.9500 . ?
C49 C50 1.347(17) . ?
C49 C54 1.355(15) . ?
C50 C51 1.411(18) . ?
C50 H31 0.9500 . ?
C51 C52 1.31(2) . ?
C51 H32 0.9500 . ?
C52 C53 1.36(2) . ?
C52 H33 0.9500 . ?
C53 C54 1.433(17) . ?
C53 H34 0.9500 . ?
C54 H35 0.9500 . ?
C55 C60 1.384(14) . ?
C55 C56 1.401(15) . ?
C56 C57 1.369(14) . ?
C56 H36 0.9500 . ?
C57 C58 1.380(17) . ?
C57 H37 0.9500 . ?
C58 C59 1.371(19) . ?
C58 H38 0.9500 . ?
C59 C60 1.400(17) . ?
C59 H39 0.9500 . ?
C60 H40 0.9500 . ?
C61 C62 1.386(16) . ?
C61 C66 1.389(15) . ?
C62 C63 1.383(17) . ?
C62 H41 0.9500 . ?
C63 C64 1.321(18) . ?
C63 H42 0.9500 . ?
C64 C65 1.396(18) . ?
C64 H43 0.9500 . ?
C65 C66 1.394(16) . ?
C65 H44 0.9500 . ?
C66 H45 0.9500 . ?
C67 C72 1.374(15) . ?
C67 C68 1.405(15) . ?
C68 C69 1.371(16) . ?
C68 H46 0.9500 . ?
C69 C70 1.37(2) . ?
C69 H47 0.9500 . ?
C70 C71 1.31(2) . ?
C70 H48 0.9500 . ?
C71 C72 1.48(2) . ?
C71 H49 0.9500 . ?
C72 H50 0.9500 . ?
C73 C78 1.382(16) . ?
C73 C74 1.398(16) . ?
C74 C75 1.355(16) . ?
C74 H51 0.9500 . ?
C75 C76 1.40(2) . ?
C75 H52 0.9500 . ?
C76 C77 1.34(2) . ?
C76 H53 0.9500 . ?
C77 C78 1.367(16) . ?
C77 H54 0.9500 . ?
C78 H55 0.9500 . ?
C79 C80 1.394(15) . ?
C79 C84 1.436(14) . ?
C80 C81 1.407(16) . ?
C80 H56 0.9500 . ?
C81 C82 1.344(19) . ?
C81 H57 0.9500 . ?
C82 C83 1.39(2) . ?
C82 H58 0.9500 . ?
C83 C84 1.370(16) . ?
C83 H59 0.9500 . ?
C84 H60 0.9500 . ?
C85 C86 1.391(16) . ?
C85 C90 1.411(15) . ?
C86 C87 1.412(19) . ?
C86 H61 0.9500 . ?
C87 C88 1.30(2) . ?
C87 H62 0.9500 . ?
C88 C89 1.36(2) . ?
C88 H63 0.9500 . ?
C89 C90 1.405(17) . ?
C89 H64 0.9500 . ?
C90 H65 0.9500 . ?
C91 C92 1.382(14) . ?
C91 C96 1.404(15) . ?
C92 C93 1.365(15) . ?
C92 H66 0.9500 . ?
C93 C94 1.40(2) . ?
C93 H67 0.9500 . ?
C94 C95 1.35(2) . ?
C94 H68 0.9500 . ?
C95 C96 1.371(18) . ?
C95 H69 0.9500 . ?
C96 H70 0.9500 . ?
C97 C98 1.377(14) . ?
C97 C102 1.388(14) . ?
C98 C99 1.397(15) . ?
C98 H71 0.9500 . ?
C99 C100 1.374(18) . ?
C99 H72 0.9500 . ?
C100 C101 1.401(19) . ?
C100 H73 0.9500 . ?
C101 C102 1.388(15) . ?
C101 H74 0.9500 . ?
C102 H75 0.9500 . ?
C103 C108 1.366(16) . ?
C103 C104 1.403(15) . ?
C104 C105 1.351(16) . ?
C104 H76 0.9500 . ?
C105 C106 1.40(2) . ?
C105 H77 0.9500 . ?
C106 C107 1.35(2) . ?
C106 H78 0.9500 . ?
C107 C108 1.439(19) . ?
C107 H79 0.9500 . ?
C108 H80 0.9500 . ?
C109 C114 1.360(14) . ?
C109 C110 1.430(14) . ?
C110 C111 1.374(14) . ?
C110 H81 0.9500 . ?
C111 C112 1.386(17) . ?
C111 H82 0.9500 . ?
C112 C113 1.397(18) . ?
C112 H83 0.9500 . ?
C113 C114 1.379(14) . ?
C113 H84 0.9500 . ?
C114 H85 0.9500 . ?
C115 C116 1.380(14) . ?
C115 C120 1.428(14) . ?
C116 C117 1.392(19) . ?
C116 H86 0.9500 . ?
C117 C118 1.37(2) . ?
C117 H87 0.9500 . ?
C118 C119 1.40(2) . ?
C118 H88 0.9500 . ?
C119 C120 1.381(17) . ?
C119 H89 0.9500 . ?
C120 H90 0.9500 . ?
C121 C126 1.374(17) . ?
C121 C122 1.386(15) . ?
C122 C123 1.382(15) . ?
C122 H91 0.9500 . ?
C123 C124 1.327(19) . ?
C123 H92 0.9500 . ?
C124 C125 1.40(2) . ?
C124 H93 0.9500 . ?
C125 C126 1.389(17) . ?
C125 H94 0.9500 . ?
C126 H95 0.9500 . ?
C127 C128 1.385(14) . ?
C127 C132 1.405(13) . ?
C128 C129 1.397(15) . ?
C128 H96 0.9500 . ?
C129 C130 1.358(17) . ?
C129 H97 0.9500 . ?
C130 C131 1.358(17) . ?
C130 H98 0.9500 . ?
C131 C132 1.422(15) . ?
C131 H99 0.9500 . ?
C132 H100 0.9500 . ?
C133 C134 1.385(16) . ?
C133 C138 1.385(16) . ?
C134 C135 1.409(17) . ?
C134 H101 0.9500 . ?
C135 C136 1.33(2) . ?
C135 H102 0.9500 . ?
C136 C137 1.38(2) . ?
C136 H103 0.9500 . ?
C137 C138 1.389(16) . ?
C137 H104 0.9500 . ?
C138 H105 0.9500 . ?
C139 C140 1.372(16) . ?
C139 C144 1.403(16) . ?
C140 C141 1.388(17) . ?
C140 H106 0.9500 . ?
C141 C142 1.42(2) . ?
C141 H107 0.9500 . ?
C142 C143 1.30(2) . ?
C142 H108 0.9500 . ?
C143 C144 1.41(2) . ?
C143 H109 0.9500 . ?
C144 H110 0.9500 . ?
C145 C146 1.390(14) . ?
C145 C150 1.396(14) . ?
C146 C147 1.401(14) . ?
C146 H111 0.9500 . ?
C147 C148 1.392(15) . ?
C147 H112 0.9500 . ?
C148 C149 1.380(15) . ?
C148 H113 0.9500 . ?
C149 C150 1.391(14) . ?
C149 H114 0.9500 . ?
C150 H115 0.9500 . ?
C151 C152 1.41(2) . ?
C151 C156 1.41(2) . ?
C152 C153 1.38(2) . ?
C152 H116 0.9500 . ?
C153 C154 1.29(3) . ?
C153 H117 0.9500 . ?
C154 C155 1.34(4) . ?
C154 H118 0.9500 . ?
C155 C156 1.44(3) . ?
C155 H119 0.9500 . ?
C156 H120 0.9500 . ?
C157 C158 1.420(16) . ?
C157 C161 1.440(15) . ?
C158 C159 1.454(15) . ?
C158 H121 0.9500 . ?
C159 C160 1.409(19) . ?
C159 H122 0.9500 . ?
C160 C161 1.416(17) . ?
C160 H123 0.9500 . ?
C161 H124 0.9500 . ?
C162 C166 1.415(16) . ?
C162 C163 1.427(15) . ?
C163 C164 1.410(15) . ?
C163 H125 0.9500 . ?
C164 C165 1.395(18) . ?
C164 H126 0.9500 . ?
C165 C166 1.448(17) . ?
C165 H127 0.9500 . ?
C166 H128 0.9500 . ?
C167 C168 1.389(18) . ?
C167 C171 1.408(18) . ?
C168 C169 1.46(2) . ?
C168 H129 0.9500 . ?
C169 C170 1.37(2) . ?
C169 H130 0.9500 . ?
C170 C171 1.381(18) . ?
C170 H131 0.9500 . ?
C171 H132 0.9500 . ?
C172 C176 1.425(13) . ?
C172 C173 1.432(13) . ?
C173 C174 1.422(14) . ?
C173 H133 0.9500 . ?
C174 C175 1.384(15) . ?
C174 H134 0.9500 . ?
C175 C176 1.448(14) . ?
C175 H135 0.9500 . ?
C176 H136 0.9500 . ?
C177 C181 1.396(17) . ?
C177 C178 1.449(19) . ?
C178 C179 1.44(2) . ?
C178 H137 0.9500 . ?
C179 C180 1.36(2) . ?
C179 H138 0.9500 . ?
C180 C181 1.424(19) . ?
C180 H139 0.9500 . ?
C181 H140 0.9500 . ?
C182 C183 1.395(19) . ?
C182 C186 1.44(2) . ?
C183 C184 1.44(2) . ?
C183 H141 0.9500 . ?
C184 C185 1.44(2) . ?
C184 H142 0.9500 . ?
C185 C186 1.430(19) . ?
C185 H143 0.9500 . ?
C186 H144 0.9500 . ?
C187 C188 1.420(14) . ?
C187 C191 1.423(15) . ?
C188 C189 1.408(15) . ?
C188 H145 0.9500 . ?
C189 C190 1.381(17) . ?
C189 H146 0.9500 . ?
C190 C191 1.431(15) . ?
C190 H147 0.9500 . ?
C191 H148 0.9500 . ?
C192 C196 1.385(14) . ?
C192 C193 1.427(14) . ?
C193 C194 1.415(14) . ?
C193 H149 0.9500 . ?
C194 C195 1.411(16) . ?
C194 H150 0.9500 . ?
C195 C196 1.420(15) . ?
C195 H151 0.9500 . ?
C196 H152 0.9500 . ?
C197 C198 1.377(15) . ?
C197 C201 1.408(14) . ?
C198 C199 1.438(14) . ?
C198 H153 0.9500 . ?
C199 C200 1.412(15) . ?
C199 H154 0.9500 . ?
C200 C201 1.430(15) . ?
C200 H155 0.9500 . ?
C201 H156 0.9500 . ?
C202 C203 1.406(15) . ?
C202 C206 1.434(15) . ?
C203 C204 1.446(17) . ?
C203 H157 0.9500 . ?
C204 C205 1.434(19) . ?
C204 H158 0.9500 . ?
C205 C206 1.397(16) . ?
C205 H159 0.9500 . ?
C206 H160 0.9500 . ?
C207 C208 1.392(19) . ?
C207 C211 1.424(19) . ?
C208 C209 1.41(2) . ?
C208 H161 0.9500 . ?
C209 C210 1.39(3) . ?
C209 H162 0.9500 . ?
C210 C211 1.433(19) . ?
C210 H163 0.9500 . ?
C211 H164 0.9500 . ?
C212 C216 1.405(14) . ?
C212 C213 1.431(16) . ?
C213 C214 1.451(17) . ?
C213 H165 0.9500 . ?
C214 C215 1.401(17) . ?
C214 H166 0.9500 . ?
C215 C216 1.429(15) . ?
C215 H167 0.9500 . ?
C216 H168 0.9500 . ?
C217 Cl2 1.682(16) . ?
C217 Cl3 1.691(17) . ?
C217 Cl1 1.753(17) . ?
C217 H169 1.0000 . ?
C218 Cl6 1.63(2) . ?
C218 Cl4 1.70(2) . ?
C218 Cl5 1.78(3) . ?
C218 H170 1.0000 . ?
C219 Cl8 1.602(19) . ?
C219 Cl9 1.750(16) . ?
C219 Cl7 1.799(17) . ?
C219 H171 1.0000 . ?
C220 Cl11 1.70(2) . ?
C220 Cl10 1.72(2) . ?
C220 Cl12 1.74(2) . ?
C220 H172 1.0000 . ?
C221 Cl14 1.770(19) . ?
C221 Cl13 1.800(19) . ?
C221 Cl15 1.81(2) . ?
C221 H173 1.0000 . ?
C222 Cl18 1.578(19) . ?
C222 Cl16 1.649(16) . ?
C222 Cl17 1.95(2) . ?
C222 H174 1.0000 . ?
Cl19 C223 1.778(12) . ?
Cl20 C223 1.767(13) . ?
Cl21 C223 1.797(13) . ?
C223 H175 1.0000 . ?
Cl22 C224 1.67(2) . ?
Cl23 C224 1.66(2) . ?
Cl24 C224 1.71(2) . ?
C224 H176 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P1 93.54(9) . . ?
P2 Pt1 P3 95.22(9) . . ?
P1 Pt1 P3 164.35(9) . . ?
P2 Pt1 Br1 174.07(7) . . ?
P1 Pt1 Br1 81.25(7) . . ?
P3 Pt1 Br1 89.25(7) . . ?
P5 Pt2 P6 94.41(9) . . ?
P5 Pt2 P4 94.69(9) . . ?
P6 Pt2 P4 165.21(8) . . ?
P5 Pt2 Br2 172.34(7) . . ?
P6 Pt2 Br2 80.62(7) . . ?
P4 Pt2 Br2 89.05(7) . . ?
P8 Pt3 P9 93.50(8) . . ?
P8 Pt3 P7 96.47(9) . . ?
P9 Pt3 P7 164.00(8) . . ?
P8 Pt3 Br3 170.59(6) . . ?
P9 Pt3 Br3 80.49(6) . . ?
P7 Pt3 Br3 87.93(6) . . ?
P11 Pt4 P10 93.74(9) . . ?
P11 Pt4 P12 95.52(12) . . ?
P10 Pt4 P12 163.67(11) . . ?
P11 Pt4 Br4 173.59(7) . . ?
P10 Pt4 Br4 81.38(7) . . ?
P12 Pt4 Br4 88.30(11) . . ?
C13 P1 C19 102.2(5) . . ?
C13 P1 C1 102.9(5) . . ?
C19 P1 C1 98.9(5) . . ?
C13 P1 Pt1 112.7(4) . . ?
C19 P1 Pt1 122.7(4) . . ?
C1 P1 Pt1 114.9(3) . . ?
C31 P2 C25 102.8(5) . . ?
C31 P2 C2 98.2(5) . . ?
C25 P2 C2 105.9(5) . . ?
C31 P2 Pt1 120.9(3) . . ?
C25 P2 Pt1 112.4(4) . . ?
C2 P2 Pt1 114.7(3) . . ?
C43 P3 C37 105.8(5) . . ?
C43 P3 C3 98.5(5) . . ?
C37 P3 C3 104.9(5) . . ?
C43 P3 Pt1 115.8(4) . . ?
C37 P3 Pt1 108.3(3) . . ?
C3 P3 Pt1 121.9(3) . . ?
C49 P4 C55 104.0(5) . . ?
C49 P4 C4 108.0(5) . . ?
C55 P4 C4 96.0(4) . . ?
C49 P4 Pt2 108.8(3) . . ?
C55 P4 Pt2 116.1(3) . . ?
C4 P4 Pt2 122.1(3) . . ?
C61 P5 C67 102.8(5) . . ?
C61 P5 C5 105.6(4) . . ?
C67 P5 C5 96.8(4) . . ?
C61 P5 Pt2 111.2(3) . . ?
C67 P5 Pt2 120.7(3) . . ?
C5 P5 Pt2 117.6(3) . . ?
C79 P6 C73 104.2(5) . . ?
C79 P6 C6 100.9(5) . . ?
C73 P6 C6 101.3(5) . . ?
C79 P6 Pt2 119.9(3) . . ?
C73 P6 Pt2 114.1(4) . . ?
C6 P6 Pt2 113.9(3) . . ?
C85 P7 C91 105.3(5) . . ?
C85 P7 C7 108.4(5) . . ?
C91 P7 C7 96.6(4) . . ?
C85 P7 Pt3 106.7(4) . . ?
C91 P7 Pt3 117.0(3) . . ?
C7 P7 Pt3 121.5(3) . . ?
C97 P8 C103 104.5(5) . . ?
C97 P8 C8 106.4(5) . . ?
C103 P8 C8 96.2(5) . . ?
C97 P8 Pt3 109.9(3) . . ?
C103 P8 Pt3 122.2(3) . . ?
C8 P8 Pt3 115.7(4) . . ?
C109 P9 C115 103.3(4) . . ?
C109 P9 C9 103.1(4) . . ?
C115 P9 C9 99.2(4) . . ?
C109 P9 Pt3 112.4(3) . . ?
C115 P9 Pt3 122.0(3) . . ?
C9 P9 Pt3 114.6(3) . . ?
C127 P10 C121 102.4(5) . . ?
C127 P10 C10 102.4(5) . . ?
C121 P10 C10 100.7(5) . . ?
C127 P10 Pt4 121.5(3) . . ?
C121 P10 Pt4 113.5(4) . . ?
C10 P10 Pt4 113.7(3) . . ?
C133 P11 C139 103.3(5) . . ?
C133 P11 C11 107.7(5) . . ?
C139 P11 C11 97.7(5) . . ?
C133 P11 Pt4 110.9(4) . . ?
C139 P11 Pt4 121.0(4) . . ?
C11 P11 Pt4 114.6(3) . . ?
C145 P12 C151 105.9(8) . . ?
C145 P12 C12 107.1(7) . . ?
C151 P12 C12 95.7(7) . . ?
C145 P12 Pt4 106.8(4) . . ?
C151 P12 Pt4 116.8(6) . . ?
C12 P12 Pt4 123.1(5) . . ?
O1 C1 N1 125.7(9) . . ?
O1 C1 P1 119.5(8) . . ?
N1 C1 P1 114.6(7) . . ?
C1 N1 C157 124.2(9) . . ?
C1 N1 H1N 117.9 . . ?
C157 N1 H1N 117.9 . . ?
O2 C2 N2 125.1(10) . . ?
O2 C2 P2 119.9(8) . . ?
N2 C2 P2 114.6(7) . . ?
C2 N2 C167 126.7(9) . . ?
C2 N2 H2N 116.7 . . ?
C167 N2 H2N 116.7 . . ?
O3 C3 N3 124.7(10) . . ?
O3 C3 P3 123.5(8) . . ?
N3 C3 P3 111.4(8) . . ?
C3 N3 C177 127.4(10) . . ?
C3 N3 H3N 116.3 . . ?
C177 N3 H3N 116.3 . . ?
O4 C4 N4 126.7(9) . . ?
O4 C4 P4 121.2(7) . . ?
N4 C4 P4 111.7(7) . . ?
C4 N4 C187 126.2(9) . . ?
C4 N4 H4N 116.9 . . ?
C187 N4 H4N 116.9 . . ?
O5 C5 N5 127.3(9) . . ?
O5 C5 P5 118.2(8) . . ?
N5 C5 P5 114.3(7) . . ?
C5 N5 C162 123.9(8) . . ?
C5 N5 H5N 118.1 . . ?
C162 N5 H5N 118.1 . . ?
O6 C6 N6 124.2(10) . . ?
O6 C6 P6 118.6(8) . . ?
N6 C6 P6 117.1(7) . . ?
C6 N6 C197 126.0(8) . . ?
C6 N6 H6N 117.0 . . ?
C197 N6 H6N 117.0 . . ?
O7 C7 N7 128.5(9) . . ?
O7 C7 P7 120.9(8) . . ?
N7 C7 P7 110.4(7) . . ?
C7 N7 C192 125.7(8) . . ?
C7 N7 H7N 117.1 . . ?
C192 N7 H7N 117.1 . . ?
O8 C8 N8 125.5(10) . . ?
O8 C8 P8 118.9(9) . . ?
N8 C8 P8 115.0(8) . . ?
C8 N8 C207 124.3(10) . . ?
C8 N8 H8N 117.9 . . ?
C207 N8 H8N 117.9 . . ?
O9 C9 N9 126.9(8) . . ?
O9 C9 P9 118.2(6) . . ?
N9 C9 P9 114.4(6) . . ?
C9 N9 C172 123.2(7) . . ?
C9 N9 H9N 118.4 . . ?
C172 N9 H9N 118.4 . . ?
O10 C10 N10 124.2(10) . . ?
O10 C10 P10 118.3(8) . . ?
N10 C10 P10 117.4(8) . . ?
C10 N10 C212 126.3(9) . . ?
C10 N10 H10N 116.9 . . ?
C212 N10 H10N 116.9 . . ?
O11 C11 N11 126.2(9) . . ?
O11 C11 P11 118.8(7) . . ?
N11 C11 P11 114.4(7) . . ?
C11 N11 C202 125.3(8) . . ?
C11 N11 H11N 117.3 . . ?
C202 N11 H11N 117.3 . . ?
O12 C12 N12 124.4(15) . . ?
O12 C12 P12 123.0(11) . . ?
N12 C12 P12 112.3(10) . . ?
C12 N12 C182 125.1(11) . . ?
C12 N12 H12N 117.4 . . ?
C182 N12 H12N 117.4 . . ?
C18 C13 C14 118.4(10) . . ?
C18 C13 P1 123.2(9) . . ?
C14 C13 P1 118.3(9) . . ?
C15 C14 C13 119.1(12) . . ?
C15 C14 H1 120.4 . . ?
C13 C14 H1 120.4 . . ?
C16 C15 C14 119.7(12) . . ?
C16 C15 H2 120.2 . . ?
C14 C15 H2 120.2 . . ?
C15 C16 C17 121.9(12) . . ?
C15 C16 H3 119.1 . . ?
C17 C16 H3 119.1 . . ?
C16 C17 C18 119.2(13) . . ?
C16 C17 H4 120.4 . . ?
C18 C17 H4 120.4 . . ?
C13 C18 C17 121.6(12) . . ?
C13 C18 H5 119.2 . . ?
C17 C18 H5 119.2 . . ?
C20 C19 C24 117.7(10) . . ?
C20 C19 P1 121.8(8) . . ?
C24 C19 P1 120.5(8) . . ?
C19 C20 C21 120.3(10) . . ?
C19 C20 H6 119.9 . . ?
C21 C20 H6 119.9 . . ?
C22 C21 C20 117.1(11) . . ?
C22 C21 H7 121.4 . . ?
C20 C21 H7 121.4 . . ?
C23 C22 C21 124.6(12) . . ?
C23 C22 H8 117.7 . . ?
C21 C22 H8 117.7 . . ?
C22 C23 C24 118.2(12) . . ?
C22 C23 H9 120.9 . . ?
C24 C23 H9 120.9 . . ?
C23 C24 C19 121.8(11) . . ?
C23 C24 H10 119.1 . . ?
C19 C24 H10 119.1 . . ?
C30 C25 C26 120.5(10) . . ?
C30 C25 P2 118.1(8) . . ?
C26 C25 P2 121.4(9) . . ?
C27 C26 C25 119.6(13) . . ?
C27 C26 H11 120.2 . . ?
C25 C26 H11 120.2 . . ?
C26 C27 C28 120.4(13) . . ?
C26 C27 H12 119.8 . . ?
C28 C27 H12 119.8 . . ?
C29 C28 C27 120.6(12) . . ?
C29 C28 H13 119.7 . . ?
C27 C28 H13 119.7 . . ?
C28 C29 C30 117.7(14) . . ?
C28 C29 H14 121.1 . . ?
C30 C29 H14 121.1 . . ?
C25 C30 C29 120.9(12) . . ?
C25 C30 H15 119.6 . . ?
C29 C30 H15 119.6 . . ?
C32 C31 C36 117.3(10) . . ?
C32 C31 P2 121.9(7) . . ?
C36 C31 P2 120.7(9) . . ?
C31 C32 C33 122.0(9) . . ?
C31 C32 H16 119.0 . . ?
C33 C32 H16 119.0 . . ?
C34 C33 C32 119.8(11) . . ?
C34 C33 H17 120.1 . . ?
C32 C33 H17 120.1 . . ?
C33 C34 C35 119.6(12) . . ?
C33 C34 H18 120.2 . . ?
C35 C34 H18 120.2 . . ?
C36 C35 C34 119.5(12) . . ?
C36 C35 H19 120.3 . . ?
C34 C35 H19 120.3 . . ?
C35 C36 C31 121.6(13) . . ?
C35 C36 H20 119.2 . . ?
C31 C36 H20 119.2 . . ?
C42 C37 C38 118.3(10) . . ?
C42 C37 P3 126.5(9) . . ?
C38 C37 P3 115.2(8) . . ?
C39 C38 C37 118.9(12) . . ?
C39 C38 H21 120.6 . . ?
C37 C38 H21 120.6 . . ?
C40 C39 C38 121.4(13) . . ?
C40 C39 H22 119.3 . . ?
C38 C39 H22 119.3 . . ?
C41 C40 C39 119.5(13) . . ?
C41 C40 H23 120.3 . . ?
C39 C40 H23 120.3 . . ?
C40 C41 C42 122.6(15) . . ?
C40 C41 H24 118.7 . . ?
C42 C41 H24 118.7 . . ?
C37 C42 C41 119.3(14) . . ?
C37 C42 H25 120.3 . . ?
C41 C42 H25 120.3 . . ?
C44 C43 C48 116.3(10) . . ?
C44 C43 P3 122.9(8) . . ?
C48 C43 P3 120.8(8) . . ?
C45 C44 C43 121.1(11) . . ?
C45 C44 H26 119.5 . . ?
C43 C44 H26 119.5 . . ?
C46 C45 C44 121.8(13) . . ?
C46 C45 H27 119.1 . . ?
C44 C45 H27 119.1 . . ?
C45 C46 C47 118.7(13) . . ?
C45 C46 H28 120.7 . . ?
C47 C46 H28 120.7 . . ?
C48 C47 C46 119.9(12) . . ?
C48 C47 H29 120.0 . . ?
C46 C47 H29 120.0 . . ?
C47 C48 C43 122.0(11) . . ?
C47 C48 H30 119.0 . . ?
C43 C48 H30 119.0 . . ?
C50 C49 C54 119.6(11) . . ?
C50 C49 P4 125.7(9) . . ?
C54 C49 P4 114.7(9) . . ?
C49 C50 C51 119.4(13) . . ?
C49 C50 H31 120.3 . . ?
C51 C50 H31 120.3 . . ?
C52 C51 C50 123.9(15) . . ?
C52 C51 H32 118.0 . . ?
C50 C51 H32 118.0 . . ?
C51 C52 C53 116.2(13) . . ?
C51 C52 H33 121.9 . . ?
C53 C52 H33 121.9 . . ?
C52 C53 C54 122.7(15) . . ?
C52 C53 H34 118.6 . . ?
C54 C53 H34 118.6 . . ?
C49 C54 C53 118.0(13) . . ?
C49 C54 H35 121.0 . . ?
C53 C54 H35 121.0 . . ?
C60 C55 C56 118.4(10) . . ?
C60 C55 P4 121.1(9) . . ?
C56 C55 P4 120.4(7) . . ?
C57 C56 C55 122.0(10) . . ?
C57 C56 H36 119.0 . . ?
C55 C56 H36 119.0 . . ?
C56 C57 C58 119.5(12) . . ?
C56 C57 H37 120.2 . . ?
C58 C57 H37 120.2 . . ?
C59 C58 C57 119.2(11) . . ?
C59 C58 H38 120.4 . . ?
C57 C58 H38 120.4 . . ?
C58 C59 C60 121.9(11) . . ?
C58 C59 H39 119.0 . . ?
C60 C59 H39 119.0 . . ?
C55 C60 C59 118.8(12) . . ?
C55 C60 H40 120.6 . . ?
C59 C60 H40 120.6 . . ?
C62 C61 C66 118.6(10) . . ?
C62 C61 P5 123.4(8) . . ?
C66 C61 P5 118.0(8) . . ?
C63 C62 C61 121.5(12) . . ?
C63 C62 H41 119.2 . . ?
C61 C62 H41 119.2 . . ?
C64 C63 C62 120.3(13) . . ?
C64 C63 H42 119.8 . . ?
C62 C63 H42 119.8 . . ?
C63 C64 C65 120.1(11) . . ?
C63 C64 H43 120.0 . . ?
C65 C64 H43 120.0 . . ?
C66 C65 C64 120.8(12) . . ?
C66 C65 H44 119.6 . . ?
C64 C65 H44 119.6 . . ?
C61 C66 C65 118.6(12) . . ?
C61 C66 H45 120.7 . . ?
C65 C66 H45 120.7 . . ?
C72 C67 C68 118.5(11) . . ?
C72 C67 P5 120.0(9) . . ?
C68 C67 P5 121.5(8) . . ?
C69 C68 C67 122.8(12) . . ?
C69 C68 H46 118.6 . . ?
C67 C68 H46 118.6 . . ?
C68 C69 C70 119.0(14) . . ?
C68 C69 H47 120.5 . . ?
C70 C69 H47 120.5 . . ?
C71 C70 C69 121.1(15) . . ?
C71 C70 H48 119.5 . . ?
C69 C70 H48 119.5 . . ?
C70 C71 C72 121.8(14) . . ?
C70 C71 H49 119.1 . . ?
C72 C71 H49 119.1 . . ?
C67 C72 C71 116.9(13) . . ?
C67 C72 H50 121.6 . . ?
C71 C72 H50 121.6 . . ?
C78 C73 C74 119.2(10) . . ?
C78 C73 P6 121.3(9) . . ?
C74 C73 P6 119.3(9) . . ?
C75 C74 C73 120.2(13) . . ?
C75 C74 H51 119.9 . . ?
C73 C74 H51 119.9 . . ?
C74 C75 C76 119.1(14) . . ?
C74 C75 H52 120.5 . . ?
C76 C75 H52 120.5 . . ?
C77 C76 C75 121.0(13) . . ?
C77 C76 H53 119.5 . . ?
C75 C76 H53 119.5 . . ?
C76 C77 C78 120.2(14) . . ?
C76 C77 H54 119.9 . . ?
C78 C77 H54 119.9 . . ?
C77 C78 C73 120.3(13) . . ?
C77 C78 H55 119.8 . . ?
C73 C78 H55 119.8 . . ?
C80 C79 C84 118.8(10) . . ?
C80 C79 P6 120.3(8) . . ?
C84 C79 P6 120.8(8) . . ?
C79 C80 C81 119.1(11) . . ?
C79 C80 H56 120.5 . . ?
C81 C80 H56 120.5 . . ?
C82 C81 C80 121.5(12) . . ?
C82 C81 H57 119.3 . . ?
C80 C81 H57 119.3 . . ?
C81 C82 C83 120.4(12) . . ?
C81 C82 H58 119.8 . . ?
C83 C82 H58 119.8 . . ?
C84 C83 C82 120.8(13) . . ?
C84 C83 H59 119.6 . . ?
C82 C83 H59 119.6 . . ?
C83 C84 C79 119.4(12) . . ?
C83 C84 H60 120.3 . . ?
C79 C84 H60 120.3 . . ?
C86 C85 C90 120.5(10) . . ?
C86 C85 P7 125.1(9) . . ?
C90 C85 P7 114.3(8) . . ?
C85 C86 C87 116.3(14) . . ?
C85 C86 H61 121.9 . . ?
C87 C86 H61 121.9 . . ?
C88 C87 C86 124.3(16) . . ?
C88 C87 H62 117.8 . . ?
C86 C87 H62 117.8 . . ?
C87 C88 C89 119.8(15) . . ?
C87 C88 H63 120.1 . . ?
C89 C88 H63 120.1 . . ?
C88 C89 C90 121.0(14) . . ?
C88 C89 H64 119.5 . . ?
C90 C89 H64 119.5 . . ?
C89 C90 C85 117.9(12) . . ?
C89 C90 H65 121.0 . . ?
C85 C90 H65 121.0 . . ?
C92 C91 C96 119.5(10) . . ?
C92 C91 P7 117.8(8) . . ?
C96 C91 P7 122.6(8) . . ?
C93 C92 C91 119.4(11) . . ?
C93 C92 H66 120.3 . . ?
C91 C92 H66 120.3 . . ?
C92 C93 C94 121.0(14) . . ?
C92 C93 H67 119.5 . . ?
C94 C93 H67 119.5 . . ?
C95 C94 C93 119.1(13) . . ?
C95 C94 H68 120.4 . . ?
C93 C94 H68 120.4 . . ?
C94 C95 C96 121.5(14) . . ?
C94 C95 H69 119.3 . . ?
C96 C95 H69 119.3 . . ?
C95 C96 C91 119.5(13) . . ?
C95 C96 H70 120.3 . . ?
C91 C96 H70 120.3 . . ?
C98 C97 C102 117.7(9) . . ?
C98 C97 P8 124.2(7) . . ?
C102 C97 P8 118.0(8) . . ?
C97 C98 C99 122.6(10) . . ?
C97 C98 H71 118.7 . . ?
C99 C98 H71 118.7 . . ?
C100 C99 C98 118.7(11) . . ?
C100 C99 H72 120.6 . . ?
C98 C99 H72 120.6 . . ?
C99 C100 C101 119.5(11) . . ?
C99 C100 H73 120.2 . . ?
C101 C100 H73 120.2 . . ?
C102 C101 C100 119.7(12) . . ?
C102 C101 H74 120.1 . . ?
C100 C101 H74 120.1 . . ?
C97 C102 C101 120.9(11) . . ?
C97 C102 H75 119.5 . . ?
C101 C102 H75 119.5 . . ?
C108 C103 C104 118.5(11) . . ?
C108 C103 P8 121.8(9) . . ?
C104 C103 P8 119.7(8) . . ?
C105 C104 C103 123.8(13) . . ?
C105 C104 H76 118.1 . . ?
C103 C104 H76 118.1 . . ?
C104 C105 C106 116.4(13) . . ?
C104 C105 H77 121.8 . . ?
C106 C105 H77 121.8 . . ?
C107 C106 C105 122.8(14) . . ?
C107 C106 H78 118.6 . . ?
C105 C106 H78 118.6 . . ?
C106 C107 C108 118.6(14) . . ?
C106 C107 H79 120.7 . . ?
C108 C107 H79 120.7 . . ?
C103 C108 C107 119.4(13) . . ?
C103 C108 H80 120.3 . . ?
C107 C108 H80 120.3 . . ?
C114 C109 C110 118.8(9) . . ?
C114 C109 P9 123.2(8) . . ?
C110 C109 P9 117.9(7) . . ?
C111 C110 C109 120.1(10) . . ?
C111 C110 H81 120.0 . . ?
C109 C110 H81 120.0 . . ?
C110 C111 C112 119.6(11) . . ?
C110 C111 H82 120.2 . . ?
C112 C111 H82 120.2 . . ?
C111 C112 C113 120.6(10) . . ?
C111 C112 H83 119.7 . . ?
C113 C112 H83 119.7 . . ?
C114 C113 C112 119.2(11) . . ?
C114 C113 H84 120.4 . . ?
C112 C113 H84 120.4 . . ?
C109 C114 C113 121.7(11) . . ?
C109 C114 H85 119.1 . . ?
C113 C114 H85 119.1 . . ?
C116 C115 C120 118.9(10) . . ?
C116 C115 P9 121.1(8) . . ?
C120 C115 P9 120.0(8) . . ?
C115 C116 C117 121.5(13) . . ?
C115 C116 H86 119.3 . . ?
C117 C116 H86 119.3 . . ?
C118 C117 C116 117.9(16) . . ?
C118 C117 H87 121.1 . . ?
C116 C117 H87 121.1 . . ?
C117 C118 C119 123.7(14) . . ?
C117 C118 H88 118.2 . . ?
C119 C118 H88 118.2 . . ?
C120 C119 C118 117.5(14) . . ?
C120 C119 H89 121.3 . . ?
C118 C119 H89 121.3 . . ?
C119 C120 C115 120.5(13) . . ?
C119 C120 H90 119.7 . . ?
C115 C120 H90 119.7 . . ?
C126 C121 C122 119.5(10) . . ?
C126 C121 P10 121.7(9) . . ?
C122 C121 P10 118.8(9) . . ?
C123 C122 C121 120.3(12) . . ?
C123 C122 H91 119.8 . . ?
C121 C122 H91 119.8 . . ?
C124 C123 C122 120.5(13) . . ?
C124 C123 H92 119.8 . . ?
C122 C123 H92 119.8 . . ?
C123 C124 C125 120.6(11) . . ?
C123 C124 H93 119.7 . . ?
C125 C124 H93 119.7 . . ?
C126 C125 C124 119.5(14) . . ?
C126 C125 H94 120.2 . . ?
C124 C125 H94 120.2 . . ?
C121 C126 C125 119.5(13) . . ?
C121 C126 H95 120.2 . . ?
C125 C126 H95 120.2 . . ?
C128 C127 C132 118.6(9) . . ?
C128 C127 P10 122.8(7) . . ?
C132 C127 P10 118.6(8) . . ?
C127 C128 C129 121.4(10) . . ?
C127 C128 H96 119.3 . . ?
C129 C128 H96 119.3 . . ?
C130 C129 C128 120.3(11) . . ?
C130 C129 H97 119.9 . . ?
C128 C129 H97 119.9 . . ?
C129 C130 C131 119.7(11) . . ?
C129 C130 H98 120.2 . . ?
C131 C130 H98 120.2 . . ?
C130 C131 C132 122.1(11) . . ?
C130 C131 H99 119.0 . . ?
C132 C131 H99 119.0 . . ?
C127 C132 C131 117.9(10) . . ?
C127 C132 H100 121.0 . . ?
C131 C132 H100 121.0 . . ?
C134 C133 C138 120.6(10) . . ?
C134 C133 P11 120.9(9) . . ?
C138 C133 P11 118.3(8) . . ?
C133 C134 C135 115.8(12) . . ?
C133 C134 H101 122.1 . . ?
C135 C134 H101 122.1 . . ?
C136 C135 C134 123.4(12) . . ?
C136 C135 H102 118.3 . . ?
C134 C135 H102 118.3 . . ?
C135 C136 C137 121.1(12) . . ?
C135 C136 H103 119.4 . . ?
C137 C136 H103 119.4 . . ?
C136 C137 C138 117.4(13) . . ?
C136 C137 H104 121.3 . . ?
C138 C137 H104 121.3 . . ?
C133 C138 C137 121.5(12) . . ?
C133 C138 H105 119.3 . . ?
C137 C138 H105 119.3 . . ?
C140 C139 C144 120.2(12) . . ?
C140 C139 P11 120.0(9) . . ?
C144 C139 P11 119.7(10) . . ?
C139 C140 C141 121.0(13) . . ?
C139 C140 H106 119.5 . . ?
C141 C140 H106 119.5 . . ?
C140 C141 C142 117.6(15) . . ?
C140 C141 H107 121.2 . . ?
C142 C141 H107 121.2 . . ?
C143 C142 C141 121.4(15) . . ?
C143 C142 H108 119.3 . . ?
C141 C142 H108 119.3 . . ?
C142 C143 C144 122.3(15) . . ?
C142 C143 H109 118.9 . . ?
C144 C143 H109 118.9 . . ?
C139 C144 C143 117.2(14) . . ?
C139 C144 H110 121.4 . . ?
C143 C144 H110 121.4 . . ?
C146 C145 C150 117.2(16) . . ?
C146 C145 P12 125.7(12) . . ?
C150 C145 P12 116.7(12) . . ?
C145 C146 C147 122.1(19) . . ?
C145 C146 H111 118.9 . . ?
C147 C146 H111 118.9 . . ?
C148 C147 C146 117(2) . . ?
C148 C147 H112 121.4 . . ?
C146 C147 H112 121.4 . . ?
C149 C148 C147 124(2) . . ?
C149 C148 H113 118.2 . . ?
C147 C148 H113 118.2 . . ?
C148 C149 C150 117(2) . . ?
C148 C149 H114 121.7 . . ?
C150 C149 H114 121.7 . . ?
C149 C150 C145 123.3(18) . . ?
C149 C150 H115 118.4 . . ?
C145 C150 H115 118.4 . . ?
C152 C151 C156 116.8(15) . . ?
C152 C151 P12 121.1(12) . . ?
C156 C151 P12 122.1(15) . . ?
C153 C152 C151 120.4(17) . . ?
C153 C152 H116 119.8 . . ?
C151 C152 H116 119.8 . . ?
C154 C153 C152 124(2) . . ?
C154 C153 H117 118.2 . . ?
C152 C153 H117 118.2 . . ?
C153 C154 C155 119(2) . . ?
C153 C154 H118 120.4 . . ?
C155 C154 H118 120.4 . . ?
C154 C155 C156 122(2) . . ?
C154 C155 H119 118.8 . . ?
C156 C155 H119 118.8 . . ?
C151 C156 C155 117(2) . . ?
C151 C156 H120 121.3 . . ?
C155 C156 H120 121.3 . . ?
N1 C157 C158 127.3(10) . . ?
N1 C157 C161 122.4(10) . . ?
C158 C157 C161 110.0(9) . . ?
C157 C158 C159 105.8(11) . . ?
C157 C158 H121 127.1 . . ?
C159 C158 H121 127.1 . . ?
C160 C159 C158 108.3(11) . . ?
C160 C159 H122 125.9 . . ?
C158 C159 H122 125.9 . . ?
C159 C160 C161 109.7(10) . . ?
C159 C160 H123 125.1 . . ?
C161 C160 H123 125.1 . . ?
C160 C161 C157 106.1(11) . . ?
C160 C161 H124 126.9 . . ?
C157 C161 H124 126.9 . . ?
C166 C162 C163 111.2(10) . . ?
C166 C162 N5 126.9(10) . . ?
C163 C162 N5 121.8(10) . . ?
C164 C163 C162 104.9(11) . . ?
C164 C163 H125 127.5 . . ?
C162 C163 H125 127.5 . . ?
C165 C164 C163 110.7(10) . . ?
C165 C164 H126 124.7 . . ?
C163 C164 H126 124.7 . . ?
C164 C165 C166 108.2(10) . . ?
C164 C165 H127 125.9 . . ?
C166 C165 H127 125.9 . . ?
C162 C166 C165 105.0(11) . . ?
C162 C166 H128 127.5 . . ?
C165 C166 H128 127.5 . . ?
C168 C167 C171 109.3(11) . . ?
C168 C167 N2 127.4(12) . . ?
C171 C167 N2 123.3(11) . . ?
C167 C168 C169 105.1(15) . . ?
C167 C168 H129 127.5 . . ?
C169 C168 H129 127.5 . . ?
C170 C169 C168 108.7(13) . . ?
C170 C169 H130 125.7 . . ?
C168 C169 H130 125.7 . . ?
C169 C170 C171 108.8(14) . . ?
C169 C170 H131 125.6 . . ?
C171 C170 H131 125.6 . . ?
C170 C171 C167 108.2(15) . . ?
C170 C171 H132 125.9 . . ?
C167 C171 H132 125.9 . . ?
N9 C172 C176 128.9(8) . . ?
N9 C172 C173 123.9(8) . . ?
C176 C172 C173 107.2(8) . . ?
C174 C173 C172 107.8(9) . . ?
C174 C173 H133 126.1 . . ?
C172 C173 H133 126.1 . . ?
C175 C174 C173 109.4(9) . . ?
C175 C174 H134 125.3 . . ?
C173 C174 H134 125.3 . . ?
C174 C175 C176 107.8(9) . . ?
C174 C175 H135 126.1 . . ?
C176 C175 H135 126.1 . . ?
C172 C176 C175 107.8(9) . . ?
C172 C176 H136 126.1 . . ?
C175 C176 H136 126.1 . . ?
C181 C177 N3 124.0(13) . . ?
C181 C177 C178 109.3(11) . . ?
N3 C177 C178 126.7(12) . . ?
C179 C178 C177 102.8(14) . . ?
C179 C178 H137 128.6 . . ?
C177 C178 H137 128.6 . . ?
C180 C179 C178 112.6(14) . . ?
C180 C179 H138 123.7 . . ?
C178 C179 H138 123.7 . . ?
C179 C180 C181 106.6(14) . . ?
C179 C180 H139 126.7 . . ?
C181 C180 H139 126.7 . . ?
C177 C181 C180 108.7(14) . . ?
C177 C181 H140 125.7 . . ?
C180 C181 H140 125.7 . . ?
C183 C182 C186 111.4(13) . . ?
C183 C182 N12 129.7(14) . . ?
C186 C182 N12 118.9(11) . . ?
C182 C183 C184 104.6(16) . . ?
C182 C183 H141 127.7 . . ?
C184 C183 H141 127.7 . . ?
C185 C184 C183 111.1(14) . . ?
C185 C184 H142 124.5 . . ?
C183 C184 H142 124.5 . . ?
C186 C185 C184 105.6(14) . . ?
C186 C185 H143 127.2 . . ?
C184 C185 H143 127.2 . . ?
C185 C186 C182 107.4(15) . . ?
C185 C186 H144 126.3 . . ?
C182 C186 H144 126.3 . . ?
N4 C187 C188 121.7(9) . . ?
N4 C187 C191 128.7(9) . . ?
C188 C187 C191 109.6(9) . . ?
C189 C188 C187 105.9(10) . . ?
C189 C188 H145 127.1 . . ?
C187 C188 H145 127.1 . . ?
C190 C189 C188 110.2(10) . . ?
C190 C189 H146 124.9 . . ?
C188 C189 H146 124.9 . . ?
C189 C190 C191 108.6(10) . . ?
C189 C190 H147 125.7 . . ?
C191 C190 H147 125.7 . . ?
C187 C191 C190 105.7(10) . . ?
C187 C191 H148 127.1 . . ?
C190 C191 H148 127.1 . . ?
C196 C192 N7 131.0(9) . . ?
C196 C192 C193 107.5(9) . . ?
N7 C192 C193 121.5(9) . . ?
C194 C193 C192 108.4(10) . . ?
C194 C193 H149 125.8 . . ?
C192 C193 H149 125.8 . . ?
C195 C194 C193 107.2(10) . . ?
C195 C194 H150 126.4 . . ?
C193 C194 H150 126.4 . . ?
C194 C195 C196 108.0(9) . . ?
C194 C195 H151 126.0 . . ?
C196 C195 H151 126.0 . . ?
C192 C196 C195 109.0(10) . . ?
C192 C196 H152 125.5 . . ?
C195 C196 H152 125.5 . . ?
C198 C197 C201 111.1(10) . . ?
C198 C197 N6 128.6(9) . . ?
C201 C197 N6 120.3(10) . . ?
C197 C198 C199 107.7(10) . . ?
C197 C198 H153 126.2 . . ?
C199 C198 H153 126.2 . . ?
C200 C199 C198 106.4(9) . . ?
C200 C199 H154 126.8 . . ?
C198 C199 H154 126.8 . . ?
C199 C200 C201 109.6(9) . . ?
C199 C200 H155 125.2 . . ?
C201 C200 H155 125.2 . . ?
C197 C201 C200 105.2(10) . . ?
C197 C201 H156 127.4 . . ?
C200 C201 H156 127.4 . . ?
C203 C202 N11 128.5(10) . . ?
C203 C202 C206 109.2(10) . . ?
N11 C202 C206 122.3(9) . . ?
C202 C203 C204 106.6(12) . . ?
C202 C203 H157 126.7 . . ?
C204 C203 H157 126.7 . . ?
C205 C204 C203 108.1(11) . . ?
C205 C204 H158 126.0 . . ?
C203 C204 H158 126.0 . . ?
C206 C205 C204 108.0(10) . . ?
C206 C205 H159 126.0 . . ?
C204 C205 H159 126.0 . . ?
C205 C206 C202 108.2(11) . . ?
C205 C206 H160 125.9 . . ?
C202 C206 H160 125.9 . . ?
C208 C207 C211 110.4(11) . . ?
C208 C207 N8 128.7(12) . . ?
C211 C207 N8 120.8(12) . . ?
C207 C208 C209 107.5(15) . . ?
C207 C208 H161 126.3 . . ?
C209 C208 H161 126.3 . . ?
C210 C209 C208 107.8(13) . . ?
C210 C209 H162 126.1 . . ?
C208 C209 H162 126.1 . . ?
C209 C210 C211 109.8(14) . . ?
C209 C210 H163 125.1 . . ?
C211 C210 H163 125.1 . . ?
C207 C211 C210 104.4(15) . . ?
C207 C211 H164 127.8 . . ?
C210 C211 H164 127.8 . . ?
C216 C212 N10 125.4(10) . . ?
C216 C212 C213 109.5(10) . . ?
N10 C212 C213 125.1(10) . . ?
C212 C213 C214 105.1(11) . . ?
C212 C213 H165 127.5 . . ?
C214 C213 H165 127.5 . . ?
C215 C214 C213 109.7(11) . . ?
C215 C214 H166 125.1 . . ?
C213 C214 H166 125.1 . . ?
C214 C215 C216 107.3(9) . . ?
C214 C215 H167 126.3 . . ?
C216 C215 H167 126.3 . . ?
C212 C216 C215 108.3(10) . . ?
C212 C216 H168 125.9 . . ?
C215 C216 H168 125.9 . . ?
Cl2 C217 Cl3 118.3(11) . . ?
Cl2 C217 Cl1 114.3(10) . . ?
Cl3 C217 Cl1 107.2(9) . . ?
Cl2 C217 H169 105.3 . . ?
Cl3 C217 H169 105.3 . . ?
Cl1 C217 H169 105.3 . . ?
Cl6 C218 Cl4 125.5(17) . . ?
Cl6 C218 Cl5 107.5(14) . . ?
Cl4 C218 Cl5 108.6(11) . . ?
Cl6 C218 H170 104.4 . . ?
Cl4 C218 H170 104.4 . . ?
Cl5 C218 H170 104.4 . . ?
Cl8 C219 Cl9 112.7(10) . . ?
Cl8 C219 Cl7 112.2(10) . . ?
Cl9 C219 Cl7 108.6(10) . . ?
Cl8 C219 H171 107.7 . . ?
Cl9 C219 H171 107.7 . . ?
Cl7 C219 H171 107.7 . . ?
Cl11 C220 Cl10 106.5(13) . . ?
Cl11 C220 Cl12 102.5(13) . . ?
Cl10 C220 Cl12 108.9(10) . . ?
Cl11 C220 H172 112.7 . . ?
Cl10 C220 H172 112.7 . . ?
Cl12 C220 H172 112.7 . . ?
Cl14 C221 Cl13 106.2(16) . . ?
Cl14 C221 Cl15 105.5(17) . . ?
Cl13 C221 Cl15 107.1(17) . . ?
Cl14 C221 H173 112.5 . . ?
Cl13 C221 H173 112.5 . . ?
Cl15 C221 H173 112.5 . . ?
Cl18 C222 Cl16 125.1(15) . . ?
Cl18 C222 Cl17 102.5(10) . . ?
Cl16 C222 Cl17 103.4(10) . . ?
Cl18 C222 H174 108.2 . . ?
Cl16 C222 H174 108.2 . . ?
Cl17 C222 H174 108.2 . . ?
Cl20 C223 Cl19 108.8(9) . . ?
Cl20 C223 Cl21 96.1(8) . . ?
Cl19 C223 Cl21 109.5(8) . . ?
Cl20 C223 H175 113.7 . . ?
Cl19 C223 H175 113.7 . . ?
Cl21 C223 H175 113.7 . . ?
Cl23 C224 Cl22 112.1(15) . . ?
Cl23 C224 Cl24 109.6(13) . . ?
Cl22 C224 Cl24 112.0(16) . . ?
Cl23 C224 H176 107.6 . . ?
Cl22 C224 H176 107.6 . . ?
Cl24 C224 H176 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
O1 C1 N1 C157 1.9(19) . . . . ?
P1 C1 N1 C157 -173.4(8) . . . . ?
C31 P2 C2 O2 -77.0(10) . . . . ?
C25 P2 C2 O2 28.9(11) . . . . ?
Pt1 P2 C2 O2 153.4(8) . . . . ?
C31 P2 C2 N2 96.0(8) . . . . ?
C25 P2 C2 N2 -158.1(8) . . . . ?
Pt1 P2 C2 N2 -33.6(9) . . . . ?
O2 C2 N2 C167 -0.2(18) . . . . ?
P2 C2 N2 C167 -172.7(8) . . . . ?
C43 P3 C3 O3 -82.6(10) . . . . ?
C37 P3 C3 O3 26.4(11) . . . . ?
Pt1 P3 C3 O3 149.8(9) . . . . ?
C43 P3 C3 N3 89.9(8) . . . . ?
C37 P3 C3 N3 -161.1(7) . . . . ?
Pt1 P3 C3 N3 -37.8(8) . . . . ?
O3 C3 N3 C177 -4.2(18) . . . . ?
P3 C3 N3 C177 -176.5(8) . . . . ?
O4 C4 N4 C187 -1.9(16) . . . . ?
P4 C4 N4 C187 170.7(7) . . . . ?
O5 C5 N5 C162 0.0(16) . . . . ?
P5 C5 N5 C162 175.2(7) . . . . ?
O6 C6 N6 C197 -6.4(17) . . . . ?
P6 C6 N6 C197 170.6(7) . . . . ?
O7 C7 N7 C192 -1.7(16) . . . . ?
P7 C7 N7 C192 173.1(7) . . . . ?
O8 C8 N8 C207 6.7(18) . . . . ?
P8 C8 N8 C207 178.0(9) . . . . ?
O9 C9 N9 C172 -3.0(14) . . . . ?
P9 C9 N9 C172 168.5(7) . . . . ?
C127 P10 C10 O10 -79.8(11) . . . . ?
C121 P10 C10 O10 25.6(11) . . . . ?
Pt4 P10 C10 O10 147.4(9) . . . . ?
C127 P10 C10 N10 100.2(9) . . . . ?
C121 P10 C10 N10 -154.4(9) . . . . ?
Pt4 P10 C10 N10 -32.6(10) . . . . ?
O10 C10 N10 C212 3.4(19) . . . . ?
P10 C10 N10 C212 -176.6(8) . . . . ?
O11 C11 N11 C202 -2.3(16) . . . . ?
P11 C11 N11 C202 -174.1(7) . . . . ?
C145 P12 C12 O12 20.9(15) . . . . ?
C151 P12 C12 O12 -87.7(15) . . . . ?
Pt4 P12 C12 O12 145.0(12) . . . . ?
C145 P12 C12 N12 -164.4(10) . . . . ?
C151 P12 C12 N12 87.0(11) . . . . ?
Pt4 P12 C12 N12 -40.3(12) . . . . ?
O12 C12 N12 C182 2(2) . . . . ?
P12 C12 N12 C182 -172.3(8) . . . . ?
C19 P1 C13 C18 -136.9(11) . . . . ?
C1 P1 C13 C18 120.9(11) . . . . ?
Pt1 P1 C13 C18 -3.4(12) . . . . ?
C19 P1 C13 C14 40.0(10) . . . . ?
C1 P1 C13 C14 -62.1(9) . . . . ?
Pt1 P1 C13 C14 173.6(7) . . . . ?
C18 C13 C14 C15 0.9(17) . . . . ?
P1 C13 C14 C15 -176.2(9) . . . . ?
C13 C14 C15 C16 -0.1(19) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C14 C13 C18 C17 -2(2) . . . . ?
P1 C13 C18 C17 175.0(13) . . . . ?
C16 C17 C18 C13 2(3) . . . . ?
C13 P1 C19 C20 -136.7(9) . . . . ?
C1 P1 C19 C20 -31.4(10) . . . . ?
Pt1 P1 C19 C20 95.9(9) . . . . ?
C13 P1 C19 C24 42.3(10) . . . . ?
C1 P1 C19 C24 147.7(9) . . . . ?
Pt1 P1 C19 C24 -85.0(9) . . . . ?
C24 C19 C20 C21 -1.3(17) . . . . ?
P1 C19 C20 C21 177.8(9) . . . . ?
C19 C20 C21 C22 1.6(19) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C24 -5(2) . . . . ?
C22 C23 C24 C19 5.2(18) . . . . ?
C20 C19 C24 C23 -2.1(16) . . . . ?
P1 C19 C24 C23 178.8(9) . . . . ?
C31 P2 C25 C30 -116.0(9) . . . . ?
C2 P2 C25 C30 141.5(9) . . . . ?
Pt1 P2 C25 C30 15.6(10) . . . . ?
C31 P2 C25 C26 61.6(11) . . . . ?
C2 P2 C25 C26 -40.9(11) . . . . ?
Pt1 P2 C25 C26 -166.8(9) . . . . ?
C30 C25 C26 C27 -4(2) . . . . ?
P2 C25 C26 C27 178.1(12) . . . . ?
C25 C26 C27 C28 6(2) . . . . ?
C26 C27 C28 C29 -6(3) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C26 C25 C30 C29 1.7(18) . . . . ?
P2 C25 C30 C29 179.3(9) . . . . ?
C28 C29 C30 C25 -0.8(19) . . . . ?
C25 P2 C31 C32 -147.2(8) . . . . ?
C2 P2 C31 C32 -38.8(9) . . . . ?
Pt1 P2 C31 C32 86.6(8) . . . . ?
C25 P2 C31 C36 29.7(10) . . . . ?
C2 P2 C31 C36 138.2(9) . . . . ?
Pt1 P2 C31 C36 -96.5(9) . . . . ?
C36 C31 C32 C33 2.9(15) . . . . ?
P2 C31 C32 C33 179.9(8) . . . . ?
C31 C32 C33 C34 -3.5(17) . . . . ?
C32 C33 C34 C35 4(2) . . . . ?
C33 C34 C35 C36 -5(2) . . . . ?
C34 C35 C36 C31 4(2) . . . . ?
C32 C31 C36 C35 -3.2(18) . . . . ?
P2 C31 C36 C35 179.7(11) . . . . ?
C43 P3 C37 C42 106.7(12) . . . . ?
C3 P3 C37 C42 3.1(12) . . . . ?
Pt1 P3 C37 C42 -128.5(11) . . . . ?
C43 P3 C37 C38 -73.7(9) . . . . ?
C3 P3 C37 C38 -177.3(8) . . . . ?
Pt1 P3 C37 C38 51.0(8) . . . . ?
C42 C37 C38 C39 2.2(17) . . . . ?
P3 C37 C38 C39 -177.4(9) . . . . ?
C37 C38 C39 C40 0.2(19) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C39 C40 C41 C42 0(3) . . . . ?
C38 C37 C42 C41 -3(2) . . . . ?
P3 C37 C42 C41 176.1(12) . . . . ?
C40 C41 C42 C37 3(3) . . . . ?
C37 P3 C43 C44 4.7(14) . . . . ?
C3 P3 C43 C44 113.0(13) . . . . ?
Pt1 P3 C43 C44 -115.3(12) . . . . ?
C37 P3 C43 C48 -175.2(10) . . . . ?
C3 P3 C43 C48 -66.9(11) . . . . ?
Pt1 P3 C43 C48 64.8(11) . . . . ?
C48 C43 C44 C45 2(2) . . . . ?
P3 C43 C44 C45 -178.3(15) . . . . ?
C43 C44 C45 C46 -4(3) . . . . ?
C44 C45 C46 C47 6(3) . . . . ?
C45 C46 C47 C48 -5(3) . . . . ?
C46 C47 C48 C43 3(2) . . . . ?
C44 C43 C48 C47 -1(2) . . . . ?
P3 C43 C48 C47 178.6(11) . . . . ?
C55 P4 C49 C50 -113.7(12) . . . . ?
C4 P4 C49 C50 -12.5(12) . . . . ?
Pt2 P4 C49 C50 121.9(11) . . . . ?
C55 P4 C49 C54 68.9(10) . . . . ?
C4 P4 C49 C54 170.1(9) . . . . ?
Pt2 P4 C49 C54 -55.4(10) . . . . ?
C54 C49 C50 C51 -4(2) . . . . ?
P4 C49 C50 C51 178.7(13) . . . . ?
C49 C50 C51 C52 5(3) . . . . ?
C50 C51 C52 C53 -3(3) . . . . ?
C51 C52 C53 C54 1(3) . . . . ?
C50 C49 C54 C53 2(2) . . . . ?
P4 C49 C54 C53 179.7(11) . . . . ?
C52 C53 C54 C49 -1(2) . . . . ?
C49 P4 C55 C60 18.7(9) . . . . ?
C4 P4 C55 C60 -91.6(8) . . . . ?
Pt2 P4 C55 C60 138.2(7) . . . . ?
C49 P4 C55 C56 -165.9(8) . . . . ?
C4 P4 C55 C56 83.8(8) . . . . ?
Pt2 P4 C55 C56 -46.5(9) . . . . ?
C60 C55 C56 C57 -3.4(15) . . . . ?
P4 C55 C56 C57 -178.8(8) . . . . ?
C55 C56 C57 C58 1.1(16) . . . . ?
C56 C57 C58 C59 2.2(17) . . . . ?
C57 C58 C59 C60 -3.2(17) . . . . ?
C56 C55 C60 C59 2.3(15) . . . . ?
P4 C55 C60 C59 177.8(8) . . . . ?
C58 C59 C60 C55 0.9(16) . . . . ?
C67 P5 C61 C62 -61.6(11) . . . . ?
C5 P5 C61 C62 39.3(11) . . . . ?
Pt2 P5 C61 C62 167.8(10) . . . . ?
C67 P5 C61 C66 116.4(9) . . . . ?
C5 P5 C61 C66 -142.7(8) . . . . ?
Pt2 P5 C61 C66 -14.1(9) . . . . ?
C66 C61 C62 C63 1(2) . . . . ?
P5 C61 C62 C63 178.7(12) . . . . ?
C61 C62 C63 C64 0(2) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C63 C64 C65 C66 2(2) . . . . ?
C62 C61 C66 C65 0.4(17) . . . . ?
P5 C61 C66 C65 -177.8(9) . . . . ?
C64 C65 C66 C61 -2(2) . . . . ?
C61 P5 C67 C72 -26.3(10) . . . . ?
C5 P5 C67 C72 -134.0(10) . . . . ?
Pt2 P5 C67 C72 98.2(10) . . . . ?
C61 P5 C67 C68 149.6(9) . . . . ?
C5 P5 C67 C68 41.8(9) . . . . ?
Pt2 P5 C67 C68 -85.9(9) . . . . ?
C72 C67 C68 C69 -1.3(18) . . . . ?
P5 C67 C68 C69 -177.3(9) . . . . ?
C67 C68 C69 C70 0(2) . . . . ?
C68 C69 C70 C71 1(2) . . . . ?
C69 C70 C71 C72 -2(3) . . . . ?
C68 C67 C72 C71 0.6(18) . . . . ?
P5 C67 C72 C71 176.6(11) . . . . ?
C70 C71 C72 C67 1(3) . . . . ?
C79 P6 C73 C78 137.0(10) . . . . ?
C6 P6 C73 C78 -118.5(10) . . . . ?
Pt2 P6 C73 C78 4.3(11) . . . . ?
C79 P6 C73 C74 -38.9(11) . . . . ?
C6 P6 C73 C74 65.6(10) . . . . ?
Pt2 P6 C73 C74 -171.5(8) . . . . ?
C78 C73 C74 C75 2.0(19) . . . . ?
P6 C73 C74 C75 178.0(11) . . . . ?
C73 C74 C75 C76 -2(2) . . . . ?
C74 C75 C76 C77 1(3) . . . . ?
C75 C76 C77 C78 0(3) . . . . ?
C76 C77 C78 C73 0(2) . . . . ?
C74 C73 C78 C77 -1.0(19) . . . . ?
P6 C73 C78 C77 -176.8(11) . . . . ?
C73 P6 C79 C80 142.4(9) . . . . ?
C6 P6 C79 C80 37.7(9) . . . . ?
Pt2 P6 C79 C80 -88.3(9) . . . . ?
C73 P6 C79 C84 -40.8(10) . . . . ?
C6 P6 C79 C84 -145.5(9) . . . . ?
Pt2 P6 C79 C84 88.5(9) . . . . ?
C84 C79 C80 C81 0.1(15) . . . . ?
P6 C79 C80 C81 177.0(8) . . . . ?
C79 C80 C81 C82 1.3(18) . . . . ?
C80 C81 C82 C83 -1(2) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C82 C83 C84 C79 2(2) . . . . ?
C80 C79 C84 C83 -1.9(17) . . . . ?
P6 C79 C84 C83 -178.8(10) . . . . ?
C91 P7 C85 C86 -119.2(11) . . . . ?
C7 P7 C85 C86 -16.7(12) . . . . ?
Pt3 P7 C85 C86 115.7(10) . . . . ?
C91 P7 C85 C90 64.8(9) . . . . ?
C7 P7 C85 C90 167.4(8) . . . . ?
Pt3 P7 C85 C90 -60.2(8) . . . . ?
C90 C85 C86 C87 4(2) . . . . ?
P7 C85 C86 C87 -171.5(13) . . . . ?
C85 C86 C87 C88 -4(3) . . . . ?
C86 C87 C88 C89 0(4) . . . . ?
C87 C88 C89 C90 3(3) . . . . ?
C88 C89 C90 C85 -2(2) . . . . ?
C86 C85 C90 C89 -1.8(17) . . . . ?
P7 C85 C90 C89 174.4(10) . . . . ?
C85 P7 C91 C92 -172.3(8) . . . . ?
C7 P7 C91 C92 76.6(8) . . . . ?
Pt3 P7 C91 C92 -53.9(8) . . . . ?
C85 P7 C91 C96 12.1(11) . . . . ?
C7 P7 C91 C96 -99.1(10) . . . . ?
Pt3 P7 C91 C96 130.4(9) . . . . ?
C96 C91 C92 C93 -1.6(15) . . . . ?
P7 C91 C92 C93 -177.4(8) . . . . ?
C91 C92 C93 C94 -0.4(18) . . . . ?
C92 C93 C94 C95 1(2) . . . . ?
C93 C94 C95 C96 0(3) . . . . ?
C94 C95 C96 C91 -2(3) . . . . ?
C92 C91 C96 C95 2.6(19) . . . . ?
P7 C91 C96 C95 178.2(11) . . . . ?
C103 P8 C97 C98 -76.2(10) . . . . ?
C8 P8 C97 C98 24.9(11) . . . . ?
Pt3 P8 C97 C98 151.0(9) . . . . ?
C103 P8 C97 C102 104.8(10) . . . . ?
C8 P8 C97 C102 -154.1(10) . . . . ?
Pt3 P8 C97 C102 -28.0(11) . . . . ?
C102 C97 C98 C99 3.1(18) . . . . ?
P8 C97 C98 C99 -175.9(10) . . . . ?
C97 C98 C99 C100 2(2) . . . . ?
C98 C99 C100 C101 -9(2) . . . . ?
C99 C100 C101 C102 11(3) . . . . ?
C98 C97 C102 C101 -1(2) . . . . ?
P8 C97 C102 C101 178.1(12) . . . . ?
C100 C101 C102 C97 -6(3) . . . . ?
C97 P8 C103 C108 -19.4(11) . . . . ?
C8 P8 C103 C108 -128.2(11) . . . . ?
Pt3 P8 C103 C108 106.0(10) . . . . ?
C97 P8 C103 C104 158.1(9) . . . . ?
C8 P8 C103 C104 49.3(9) . . . . ?
Pt3 P8 C103 C104 -76.5(9) . . . . ?
C108 C103 C104 C105 -1.0(19) . . . . ?
P8 C103 C104 C105 -178.6(11) . . . . ?
C103 C104 C105 C106 -2(2) . . . . ?
C104 C105 C106 C107 7(3) . . . . ?
C105 C106 C107 C108 -9(3) . . . . ?
C104 C103 C108 C107 -1(2) . . . . ?
P8 C103 C108 C107 176.8(11) . . . . ?
C106 C107 C108 C103 6(2) . . . . ?
C115 P9 C109 C114 136.1(9) . . . . ?
C9 P9 C109 C114 -121.1(9) . . . . ?
Pt3 P9 C109 C114 2.8(10) . . . . ?
C115 P9 C109 C110 -41.7(8) . . . . ?
C9 P9 C109 C110 61.2(8) . . . . ?
Pt3 P9 C109 C110 -175.0(6) . . . . ?
C114 C109 C110 C111 0.8(15) . . . . ?
P9 C109 C110 C111 178.7(8) . . . . ?
C109 C110 C111 C112 -0.5(16) . . . . ?
C110 C111 C112 C113 0.7(18) . . . . ?
C111 C112 C113 C114 -1.2(18) . . . . ?
C110 C109 C114 C113 -1.3(16) . . . . ?
P9 C109 C114 C113 -179.0(9) . . . . ?
C112 C113 C114 C109 1.5(18) . . . . ?
C109 P9 C115 C116 145.3(8) . . . . ?
C9 P9 C115 C116 39.4(9) . . . . ?
Pt3 P9 C115 C116 -87.3(8) . . . . ?
C109 P9 C115 C120 -36.0(8) . . . . ?
C9 P9 C115 C120 -141.9(7) . . . . ?
Pt3 P9 C115 C120 91.5(7) . . . . ?
C120 C115 C116 C117 2.2(16) . . . . ?
P9 C115 C116 C117 -179.0(10) . . . . ?
C115 C116 C117 C118 0(2) . . . . ?
C116 C117 C118 C119 -1(2) . . . . ?
C117 C118 C119 C120 -1(2) . . . . ?
C118 C119 C120 C115 2.5(17) . . . . ?
C116 C115 C120 C119 -3.4(15) . . . . ?
P9 C115 C120 C119 177.8(8) . . . . ?
C127 P10 C121 C126 -135.9(9) . . . . ?
C10 P10 C121 C126 118.7(9) . . . . ?
Pt4 P10 C121 C126 -3.2(10) . . . . ?
C127 P10 C121 C122 44.7(9) . . . . ?
C10 P10 C121 C122 -60.6(9) . . . . ?
Pt4 P10 C121 C122 177.4(7) . . . . ?
C126 C121 C122 C123 -2.8(15) . . . . ?
P10 C121 C122 C123 176.6(8) . . . . ?
C121 C122 C123 C124 1.1(16) . . . . ?
C122 C123 C124 C125 1.2(18) . . . . ?
C123 C124 C125 C126 -1.8(18) . . . . ?
C122 C121 C126 C125 2.2(16) . . . . ?
P10 C121 C126 C125 -177.2(8) . . . . ?
C124 C125 C126 C121 0.0(17) . . . . ?
C121 P10 C127 C128 -137.0(9) . . . . ?
C10 P10 C127 C128 -32.9(9) . . . . ?
Pt4 P10 C127 C128 95.2(8) . . . . ?
C121 P10 C127 C132 44.5(9) . . . . ?
C10 P10 C127 C132 148.6(8) . . . . ?
Pt4 P10 C127 C132 -83.3(8) . . . . ?
C132 C127 C128 C129 0.8(15) . . . . ?
P10 C127 C128 C129 -177.7(8) . . . . ?
C127 C128 C129 C130 -0.1(18) . . . . ?
C128 C129 C130 C131 0.1(19) . . . . ?
C129 C130 C131 C132 -0.9(19) . . . . ?
C128 C127 C132 C131 -1.5(14) . . . . ?
P10 C127 C132 C131 177.0(8) . . . . ?
C130 C131 C132 C127 1.6(17) . . . . ?
C139 P11 C133 C134 62.4(10) . . . . ?
C11 P11 C133 C134 -40.3(10) . . . . ?
Pt4 P11 C133 C134 -166.5(8) . . . . ?
C139 P11 C133 C138 -112.2(9) . . . . ?
C11 P11 C133 C138 145.1(9) . . . . ?
Pt4 P11 C133 C138 18.9(10) . . . . ?
C138 C133 C134 C135 -0.2(17) . . . . ?
P11 C133 C134 C135 -174.7(9) . . . . ?
C133 C134 C135 C136 -3(2) . . . . ?
C134 C135 C136 C137 5(2) . . . . ?
C135 C136 C137 C138 -4(2) . . . . ?
C134 C133 C138 C137 1.5(18) . . . . ?
P11 C133 C138 C137 176.1(9) . . . . ?
C136 C137 C138 C133 0.3(19) . . . . ?
C133 P11 C139 C140 -151.4(9) . . . . ?
C11 P11 C139 C140 -41.1(10) . . . . ?
Pt4 P11 C139 C140 83.8(10) . . . . ?
C133 P11 C139 C144 25.8(12) . . . . ?
C11 P11 C139 C144 136.1(11) . . . . ?
Pt4 P11 C139 C144 -98.9(10) . . . . ?
C144 C139 C140 C141 0.5(19) . . . . ?
P11 C139 C140 C141 177.7(10) . . . . ?
C139 C140 C141 C142 2(2) . . . . ?
C140 C141 C142 C143 -6(3) . . . . ?
C141 C142 C143 C144 6(3) . . . . ?
C140 C139 C144 C143 0(2) . . . . ?
P11 C139 C144 C143 -177.6(13) . . . . ?
C142 C143 C144 C139 -3(3) . . . . ?
C151 P12 C145 C146 119.7(15) . . . . ?
C12 P12 C145 C146 18.4(16) . . . . ?
Pt4 P12 C145 C146 -115.1(14) . . . . ?
C151 P12 C145 C150 -67.1(13) . . . . ?
C12 P12 C145 C150 -168.4(11) . . . . ?
Pt4 P12 C145 C150 58.1(12) . . . . ?
C150 C145 C146 C147 1(3) . . . . ?
P12 C145 C146 C147 173.7(16) . . . . ?
C145 C146 C147 C148 0(3) . . . . ?
C146 C147 C148 C149 -1(4) . . . . ?
C147 C148 C149 C150 2(3) . . . . ?
C148 C149 C150 C145 -2(3) . . . . ?
C146 C145 C150 C149 0(2) . . . . ?
P12 C145 C150 C149 -173.5(13) . . . . ?
C145 P12 C151 C152 169.8(12) . . . . ?
C12 P12 C151 C152 -80.7(13) . . . . ?
Pt4 P12 C151 C152 51.0(14) . . . . ?
C145 P12 C151 C156 -12.0(16) . . . . ?
C12 P12 C151 C156 97.6(14) . . . . ?
Pt4 P12 C151 C156 -130.7(13) . . . . ?
C156 C151 C152 C153 -1(2) . . . . ?
P12 C151 C152 C153 177.5(12) . . . . ?
C151 C152 C153 C154 1(3) . . . . ?
C152 C153 C154 C155 -3(4) . . . . ?
C153 C154 C155 C156 5(5) . . . . ?
C152 C151 C156 C155 3(3) . . . . ?
P12 C151 C156 C155 -175.6(17) . . . . ?
C154 C155 C156 C151 -5(4) . . . . ?
C1 N1 C157 C158 -18.4(17) . . . . ?
C1 N1 C157 C161 156.2(10) . . . . ?
N1 C157 C158 C159 176.0(10) . . . . ?
C161 C157 C158 C159 0.8(12) . . . . ?
C157 C158 C159 C160 -0.6(12) . . . . ?
C158 C159 C160 C161 0.2(13) . . . . ?
C159 C160 C161 C157 0.2(12) . . . . ?
N1 C157 C161 C160 -176.1(9) . . . . ?
C158 C157 C161 C160 -0.7(12) . . . . ?
C5 N5 C162 C166 1.7(15) . . . . ?
C5 N5 C162 C163 178.8(9) . . . . ?
C166 C162 C163 C164 0.8(12) . . . . ?
N5 C162 C163 C164 -176.8(9) . . . . ?
C162 C163 C164 C165 -0.5(12) . . . . ?
C163 C164 C165 C166 0.0(13) . . . . ?
C163 C162 C166 C165 -0.7(12) . . . . ?
N5 C162 C166 C165 176.6(9) . . . . ?
C164 C165 C166 C162 0.4(13) . . . . ?
C2 N2 C167 C168 -13.9(17) . . . . ?
C2 N2 C167 C171 169.1(11) . . . . ?
C171 C167 C168 C169 1.2(13) . . . . ?
N2 C167 C168 C169 -176.2(10) . . . . ?
C167 C168 C169 C170 -0.9(14) . . . . ?
C168 C169 C170 C171 0.4(16) . . . . ?
C169 C170 C171 C167 0.4(15) . . . . ?
C168 C167 C171 C170 -1.0(14) . . . . ?
N2 C167 C171 C170 176.5(10) . . . . ?
C9 N9 C172 C176 30.1(15) . . . . ?
C9 N9 C172 C173 -150.0(9) . . . . ?
N9 C172 C173 C174 178.1(8) . . . . ?
C176 C172 C173 C174 -2.0(11) . . . . ?
C172 C173 C174 C175 1.9(12) . . . . ?
C173 C174 C175 C176 -0.9(12) . . . . ?
N9 C172 C176 C175 -178.7(9) . . . . ?
C173 C172 C176 C175 1.4(11) . . . . ?
C174 C175 C176 C172 -0.3(11) . . . . ?
C3 N3 C177 C181 -175.1(10) . . . . ?
C3 N3 C177 C178 5.0(18) . . . . ?
C181 C177 C178 C179 1.0(15) . . . . ?
N3 C177 C178 C179 -179.1(11) . . . . ?
C177 C178 C179 C180 -0.9(17) . . . . ?
C178 C179 C180 C181 0.4(18) . . . . ?
N3 C177 C181 C180 179.3(10) . . . . ?
C178 C177 C181 C180 -0.9(14) . . . . ?
C179 C180 C181 C177 0.3(15) . . . . ?
C12 N12 C182 C183 1(2) . . . . ?
C12 N12 C182 C186 -178.6(12) . . . . ?
C186 C182 C183 C184 0.4(16) . . . . ?
N12 C182 C183 C184 -179.3(12) . . . . ?
C182 C183 C184 C185 -0.1(17) . . . . ?
C183 C184 C185 C186 -0.2(17) . . . . ?
C184 C185 C186 C182 0.4(15) . . . . ?
C183 C182 C186 C185 -0.5(15) . . . . ?
N12 C182 C186 C185 179.2(10) . . . . ?
C4 N4 C187 C188 176.9(9) . . . . ?
C4 N4 C187 C191 -6.0(16) . . . . ?
N4 C187 C188 C189 179.3(9) . . . . ?
C191 C187 C188 C189 1.7(11) . . . . ?
C187 C188 C189 C190 -1.7(12) . . . . ?
C188 C189 C190 C191 1.0(13) . . . . ?
N4 C187 C191 C190 -178.5(10) . . . . ?
C188 C187 C191 C190 -1.1(12) . . . . ?
C189 C190 C191 C187 0.1(13) . . . . ?
C7 N7 C192 C196 -9.0(16) . . . . ?
C7 N7 C192 C193 170.3(9) . . . . ?
C196 C192 C193 C194 0.5(11) . . . . ?
N7 C192 C193 C194 -179.0(9) . . . . ?
C192 C193 C194 C195 -1.3(12) . . . . ?
C193 C194 C195 C196 1.6(12) . . . . ?
N7 C192 C196 C195 179.9(10) . . . . ?
C193 C192 C196 C195 0.5(12) . . . . ?
C194 C195 C196 C192 -1.3(12) . . . . ?
C6 N6 C197 C198 21.3(17) . . . . ?
C6 N6 C197 C201 -159.3(10) . . . . ?
C201 C197 C198 C199 1.8(13) . . . . ?
N6 C197 C198 C199 -178.7(10) . . . . ?
C197 C198 C199 C200 0.0(12) . . . . ?
C198 C199 C200 C201 -1.8(12) . . . . ?
C198 C197 C201 C200 -2.9(12) . . . . ?
N6 C197 C201 C200 177.6(9) . . . . ?
C199 C200 C201 C197 2.8(12) . . . . ?
C11 N11 C202 C203 -3.5(16) . . . . ?
C11 N11 C202 C206 177.4(9) . . . . ?
N11 C202 C203 C204 -177.6(10) . . . . ?
C206 C202 C203 C204 1.7(13) . . . . ?
C202 C203 C204 C205 -1.2(13) . . . . ?
C203 C204 C205 C206 0.3(13) . . . . ?
C204 C205 C206 C202 0.7(12) . . . . ?
C203 C202 C206 C205 -1.5(12) . . . . ?
N11 C202 C206 C205 177.8(9) . . . . ?
C8 N8 C207 C208 6(2) . . . . ?
C8 N8 C207 C211 -176.6(11) . . . . ?
C211 C207 C208 C209 2.0(18) . . . . ?
N8 C207 C208 C209 179.2(14) . . . . ?
C207 C208 C209 C210 -3(2) . . . . ?
C208 C209 C210 C211 3(2) . . . . ?
C208 C207 C211 C210 -0.4(16) . . . . ?
N8 C207 C211 C210 -177.8(12) . . . . ?
C209 C210 C211 C207 -1.4(17) . . . . ?
C10 N10 C212 C216 158.3(11) . . . . ?
C10 N10 C212 C213 -23.3(18) . . . . ?
C216 C212 C213 C214 -1.3(15) . . . . ?
N10 C212 C213 C214 -179.9(11) . . . . ?
C212 C213 C214 C215 -0.4(16) . . . . ?
C213 C214 C215 C216 1.8(16) . . . . ?
N10 C212 C216 C215 -178.9(10) . . . . ?
C213 C212 C216 C215 2.4(14) . . . . ?
C214 C215 C216 C212 -2.6(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Br5 0.88 2.45 3.301(9) 161.7 .
N2 H2N Br5 0.88 2.45 3.298(9) 162.1 .
N3 H3N Br5 0.88 2.38 3.238(10) 166.4 .
N4 H4N Br6 0.88 2.45 3.316(9) 169.5 .
N5 H5N Br6 0.88 2.40 3.266(8) 167.2 .
N6 H6N Br6 0.88 2.49 3.351(8) 166.4 .
N7 H7N Br7 0.88 2.40 3.259(7) 166.4 .
N8 H8N Br7 0.88 2.41 3.267(10) 165.8 .
N9 H9N Br7 0.88 2.44 3.294(7) 164.5 .
N10 H10N Br8 0.88 2.55 3.402(9) 163.2 .
N11 H11N Br8 0.88 2.43 3.286(8) 163.3 .
N12 H12N Br8 0.88 2.43 3.295(10) 169.3 .
C217 H169 Br8 1.00 2.66 3.640(15) 165.6 .




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ITM-1017-New
_database_code_depnum_ccdc_archive 'CCDC 1405346'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;

# CHEMICAL DATA
_chemical_formula_moiety         'C57 H48 Cl N3 O3 P3 Pt, Cl, C4 H10 O'
_chemical_formula_sum            'C61 H58 Cl2 N3 O4 P3 Pt'
_chemical_formula_weight         1256.00

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'


# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   11.79990(10)
_cell_length_b                   12.6886(2)
_cell_length_c                   19.4168(2)
_cell_angle_alpha                83.953(3)
_cell_angle_beta                 73.888(3)
_cell_angle_gamma                87.375(2)
_cell_volume                     2777.02(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7234
_cell_measurement_theta_min      2.0373
_cell_measurement_theta_max      27.4816

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4915
_exptl_absorpt_correction_T_max  0.6823
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             10.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           200.0000

_diffrn_reflns_number            31987
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.989

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.0398
	          2theta: 24.9543
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.0398
	          2theta: 24.9543
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.0398
	          2theta: 24.9543
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.0398
	          2theta: 24.9543
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.0398
	          2theta: 24.9543
scan:
	Number of images: 195
	           Slice: -15.0000 - 43.5000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 55.0398
	          2theta: 24.9543
scan:
	Number of images: 195
	           Slice: -15.0000 - 43.5000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 55.0398
	          2theta: 24.9543
scan:
	Number of images: 195
	           Slice: -15.0000 - 43.5000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 55.0398
	          2theta: 24.9543
scan:
	Number of images: 195
	           Slice: -15.0000 - 43.5000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 55.0398
	          2theta: 24.9543

;


# REFINEMENT DATA
_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. 
;
_reflns_number_total             12208
_reflns_number_gt                11353
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0274P)²+2.5318P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12208
_refine_ls_number_parameters     681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         2.575
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.092

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.243634(9) 0.146230(9) 0.726722(5) 0.02063(4) Uani 1 1 d . . .
Cl1 Cl 0.43668(6) 0.07601(6) 0.68657(4) 0.02873(16) Uani 1 1 d . . .
P1 P 0.33430(7) 0.29515(6) 0.65842(4) 0.02411(16) Uani 1 1 d . . .
C1 C 0.4687(3) 0.3348(3) 0.68322(17) 0.0321(7) Uani 1 1 d . . .
O1 O 0.5433(2) 0.3868(2) 0.63875(13) 0.0468(7) Uani 1 1 d . . .
N1 N 0.4656(2) 0.3115(2) 0.75327(14) 0.0316(6) Uani 1 1 d . . .
C2 C 0.5441(3) 0.3512(3) 0.78787(17) 0.0316(7) Uani 1 1 d . . .
C3 C 0.5649(3) 0.2916(3) 0.84660(19) 0.0399(8) Uani 1 1 d . . .
H3A H 0.5296 0.2243 0.8620 0.048 Uiso 1 1 calc R . .
C4 C 0.6373(4) 0.3294(3) 0.8834(2) 0.0468(9) Uani 1 1 d . . .
H4A H 0.6505 0.2881 0.9243 0.056 Uiso 1 1 calc R . .
C5 C 0.6906(3) 0.4265(3) 0.8612(2) 0.0467(10) Uani 1 1 d . . .
H5A H 0.7410 0.4522 0.8860 0.056 Uiso 1 1 calc R . .
C6 C 0.6690(4) 0.4853(3) 0.8024(2) 0.0509(10) Uani 1 1 d . . .
H6A H 0.7055 0.5521 0.7867 0.061 Uiso 1 1 calc R . .
C7 C 0.5955(4) 0.4499(3) 0.7654(2) 0.0428(9) Uani 1 1 d . . .
H7A H 0.5805 0.4923 0.7255 0.051 Uiso 1 1 calc R . .
C8 C 0.2611(3) 0.4252(2) 0.65587(15) 0.0256(6) Uani 1 1 d . . .
C9 C 0.2741(3) 0.5019(3) 0.69905(17) 0.0325(7) Uani 1 1 d . . .
H9A H 0.3206 0.4868 0.7318 0.039 Uiso 1 1 calc R . .
C10 C 0.2192(4) 0.6003(3) 0.6944(2) 0.0441(9) Uani 1 1 d . . .
H10A H 0.2300 0.6534 0.7229 0.053 Uiso 1 1 calc R . .
C11 C 0.1489(4) 0.6210(3) 0.6482(2) 0.0494(10) Uani 1 1 d . . .
H11A H 0.1107 0.6883 0.6455 0.059 Uiso 1 1 calc R . .
C12 C 0.1338(4) 0.5448(3) 0.6059(2) 0.0435(9) Uani 1 1 d . . .
H12A H 0.0845 0.5593 0.5746 0.052 Uiso 1 1 calc R . .
C13 C 0.1905(3) 0.4476(3) 0.60927(17) 0.0332(7) Uani 1 1 d . . .
H13A H 0.1813 0.3956 0.5795 0.040 Uiso 1 1 calc R . .
C14 C 0.3860(3) 0.2739(3) 0.56334(15) 0.0292(7) Uani 1 1 d . . .
C15 C 0.4419(4) 0.3568(3) 0.51431(17) 0.0432(9) Uani 1 1 d . . .
H15A H 0.4556 0.4215 0.5310 0.052 Uiso 1 1 calc R . .
C16 C 0.4776(4) 0.3444(3) 0.44104(18) 0.0500(10) Uani 1 1 d . . .
H16A H 0.5165 0.4006 0.4078 0.060 Uiso 1 1 calc R . .
C17 C 0.4570(4) 0.2515(3) 0.41642(18) 0.0463(10) Uani 1 1 d . . .
H17A H 0.4815 0.2437 0.3663 0.056 Uiso 1 1 calc R . .
C18 C 0.4010(3) 0.1697(3) 0.46422(18) 0.0408(8) Uani 1 1 d . . .
H18A H 0.3862 0.1058 0.4470 0.049 Uiso 1 1 calc R . .
C19 C 0.3663(3) 0.1806(3) 0.53763(16) 0.0312(7) Uani 1 1 d . . .
H19A H 0.3287 0.1235 0.5705 0.037 Uiso 1 1 calc R . .
C20 C 0.0687(3) 0.3580(2) 0.80037(15) 0.0241(6) Uani 1 1 d . . .
O2 O 0.0005(2) 0.42833(18) 0.79232(12) 0.0330(5) Uani 1 1 d . . .
N2 N 0.1473(2) 0.3562(2) 0.84033(13) 0.0256(5) Uani 1 1 d . . .
C21 C 0.1642(3) 0.4353(2) 0.88319(15) 0.0264(6) Uani 1 1 d . . .
C22 C 0.0969(4) 0.5288(3) 0.8914(2) 0.0504(11) Uani 1 1 d . . .
H22A H 0.0364 0.5428 0.8678 0.060 Uiso 1 1 calc R . .
C23 C 0.1199(5) 0.6013(3) 0.9345(3) 0.0650(14) Uani 1 1 d . . .
H23A H 0.0741 0.6649 0.9407 0.078 Uiso 1 1 calc R . .
C24 C 0.2071(4) 0.5825(3) 0.9680(2) 0.0571(12) Uani 1 1 d . . .
H24A H 0.2211 0.6323 0.9978 0.069 Uiso 1 1 calc R . .
C25 C 0.2746(4) 0.4915(3) 0.9587(2) 0.0461(10) Uani 1 1 d . . .
H25A H 0.3358 0.4788 0.9818 0.055 Uiso 1 1 calc R . .
C26 C 0.2538(3) 0.4183(3) 0.91590(17) 0.0344(7) Uani 1 1 d . . .
H26A H 0.3018 0.3560 0.9090 0.041 Uiso 1 1 calc R . .
C27 C -0.0546(3) 0.1676(2) 0.83358(14) 0.0218(6) Uani 1 1 d . . .
C28 C -0.1338(3) 0.1037(3) 0.81662(16) 0.0283(7) Uani 1 1 d . . .
H28A H -0.1234 0.0904 0.7680 0.034 Uiso 1 1 calc R . .
C29 C -0.2276(3) 0.0592(3) 0.86997(18) 0.0365(8) Uani 1 1 d . . .
H29A H -0.2810 0.0153 0.8580 0.044 Uiso 1 1 calc R . .
C30 C -0.2434(3) 0.0788(3) 0.94085(17) 0.0380(8) Uani 1 1 d . . .
H30A H -0.3079 0.0484 0.9775 0.046 Uiso 1 1 calc R . .
C31 C -0.1662(3) 0.1423(3) 0.95831(16) 0.0342(7) Uani 1 1 d . . .
H31A H -0.1779 0.1559 1.0070 0.041 Uiso 1 1 calc R . .
C32 C -0.0715(3) 0.1865(3) 0.90526(15) 0.0278(7) Uani 1 1 d . . .
H32A H -0.0180 0.2297 0.9177 0.033 Uiso 1 1 calc R . .
C33 C -0.0010(3) 0.2569(2) 0.68757(15) 0.0240(6) Uani 1 1 d . . .
C34 C 0.0502(3) 0.2143(3) 0.62273(15) 0.0287(7) Uani 1 1 d . . .
H34A H 0.1199 0.1718 0.6172 0.034 Uiso 1 1 calc R . .
C35 C -0.0007(3) 0.2338(3) 0.56612(17) 0.0395(9) Uani 1 1 d . . .
H35A H 0.0346 0.2050 0.5217 0.047 Uiso 1 1 calc R . .
C36 C -0.1021(4) 0.2948(3) 0.57409(19) 0.0442(9) Uani 1 1 d . . .
H36A H -0.1365 0.3081 0.5351 0.053 Uiso 1 1 calc R . .
C37 C -0.1544(3) 0.3369(3) 0.63847(19) 0.0430(9) Uani 1 1 d . . .
H37A H -0.2242 0.3791 0.6436 0.052 Uiso 1 1 calc R . .
C38 C -0.1046(3) 0.3173(3) 0.69564(18) 0.0350(8) Uani 1 1 d . . .
H38A H -0.1412 0.3451 0.7402 0.042 Uiso 1 1 calc R . .
P2 P 0.06528(6) 0.22694(6) 0.76146(4) 0.01927(15) Uani 1 1 d . . .
P3 P 0.19215(7) -0.03282(6) 0.75224(4) 0.02068(15) Uani 1 1 d . . .
C39 C 0.3101(3) -0.1234(2) 0.77656(15) 0.0243(6) Uani 1 1 d . . .
O3 O 0.3361(2) -0.20585(18) 0.74903(12) 0.0362(5) Uani 1 1 d . . .
N3 N 0.3493(2) -0.0911(2) 0.82992(13) 0.0252(5) Uani 1 1 d . . .
C40 C 0.4266(3) -0.1482(2) 0.86521(15) 0.0259(6) Uani 1 1 d . . .
C41 C 0.4426(4) -0.2573(3) 0.8666(2) 0.0421(9) Uani 1 1 d . . .
H41A H 0.4042 -0.2972 0.8413 0.050 Uiso 1 1 calc R . .
C42 C 0.5157(4) -0.3072(3) 0.9054(2) 0.0511(10) Uani 1 1 d . . .
H42A H 0.5277 -0.3818 0.9059 0.061 Uiso 1 1 calc R . .
C43 C 0.5711(3) -0.2511(3) 0.9433(2) 0.0462(10) Uani 1 1 d . . .
H43A H 0.6202 -0.2866 0.9700 0.055 Uiso 1 1 calc R . .
C44 C 0.5547(3) -0.1435(3) 0.94198(19) 0.0409(9) Uani 1 1 d . . .
H44A H 0.5921 -0.1043 0.9683 0.049 Uiso 1 1 calc R . .
C45 C 0.4838(3) -0.0914(3) 0.90248(16) 0.0318(7) Uani 1 1 d . . .
H45A H 0.4743 -0.0165 0.9009 0.038 Uiso 1 1 calc R . .
C46 C 0.1829(3) -0.0698(2) 0.66590(14) 0.0246(6) Uani 1 1 d . . .
C47 C 0.2838(3) -0.0962(3) 0.61337(16) 0.0322(7) Uani 1 1 d . . .
H47A H 0.3575 -0.1039 0.6243 0.039 Uiso 1 1 calc R . .
C48 C 0.2768(3) -0.1113(3) 0.54475(17) 0.0397(8) Uani 1 1 d . . .
H48A H 0.3453 -0.1312 0.5092 0.048 Uiso 1 1 calc R . .
C49 C 0.1707(4) -0.0975(3) 0.52837(17) 0.0413(9) Uani 1 1 d . . .
H49A H 0.1667 -0.1058 0.4811 0.050 Uiso 1 1 calc R . .
C50 C 0.0695(3) -0.0715(3) 0.58040(18) 0.0405(8) Uani 1 1 d . . .
H50A H -0.0039 -0.0638 0.5691 0.049 Uiso 1 1 calc R . .
C51 C 0.0755(3) -0.0569(3) 0.64873(16) 0.0313(7) Uani 1 1 d . . .
H51A H 0.0063 -0.0380 0.6842 0.038 Uiso 1 1 calc R . .
C52 C 0.0664(3) -0.0922(2) 0.82049(14) 0.0235(6) Uani 1 1 d . . .
C53 C 0.0042(3) -0.1756(3) 0.80770(16) 0.0311(7) Uani 1 1 d . . .
H53A H 0.0229 -0.1997 0.7611 0.037 Uiso 1 1 calc R . .
C54 C -0.0854(3) -0.2232(3) 0.86356(18) 0.0370(8) Uani 1 1 d . . .
H54A H -0.1289 -0.2792 0.8548 0.044 Uiso 1 1 calc R . .
C55 C -0.1110(3) -0.1892(3) 0.93157(17) 0.0363(8) Uani 1 1 d . . .
H55A H -0.1724 -0.2215 0.9695 0.044 Uiso 1 1 calc R . .
C56 C -0.0473(3) -0.1081(3) 0.94462(16) 0.0315(7) Uani 1 1 d . . .
H56A H -0.0648 -0.0853 0.9915 0.038 Uiso 1 1 calc R . .
C57 C 0.0420(3) -0.0602(3) 0.88941(15) 0.0274(6) Uani 1 1 d . . .
H57A H 0.0865 -0.0055 0.8987 0.033 Uiso 1 1 calc R . .
Cl2 Cl 0.28565(7) 0.14384(6) 0.88038(4) 0.02972(16) Uani 1 1 d . . .
O4 O 0.2245(3) 0.1433(3) 0.34090(15) 0.0636(9) Uani 1 1 d . . .
C58 C 0.2834(4) 0.0736(4) 0.2895(2) 0.0690(14) Uani 1 1 d . . .
H58A H 0.3683 0.0906 0.2723 0.083 Uiso 1 1 calc R . .
H58B H 0.2502 0.0826 0.2477 0.083 Uiso 1 1 calc R . .
C59 C 0.2689(4) -0.0380(4) 0.3228(2) 0.0621(13) Uani 1 1 d . . .
H59A H 0.3024 -0.0467 0.3640 0.093 Uiso 1 1 calc R . .
H59B H 0.3100 -0.0860 0.2872 0.093 Uiso 1 1 calc R . .
H59C H 0.1849 -0.0548 0.3392 0.093 Uiso 1 1 calc R . .
C60 C 0.2328(5) 0.2503(4) 0.3123(3) 0.0732(15) Uani 1 1 d . . .
H60A H 0.1951 0.2610 0.2724 0.088 Uiso 1 1 calc R . .
H60B H 0.3167 0.2699 0.2930 0.088 Uiso 1 1 calc R . .
C61 C 0.1717(5) 0.3190(5) 0.3710(3) 0.0862(17) Uani 1 1 d . . .
H61A H 0.0889 0.2988 0.3901 0.129 Uiso 1 1 calc R . .
H61B H 0.1760 0.3935 0.3513 0.129 Uiso 1 1 calc R . .
H61C H 0.2107 0.3094 0.4098 0.129 Uiso 1 1 calc R . .
H3N H 0.332(3) -0.030(3) 0.8393(17) 0.023(9) Uiso 1 1 d . . .
H2N H 0.188(3) 0.300(3) 0.8429(17) 0.023(9) Uiso 1 1 d . . .
H1N H 0.423(3) 0.261(3) 0.777(2) 0.041(11) Uiso 1 1 d . . .




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.2568(8) . ?
Pt1 P1 2.3116(8) . ?
Pt1 P3 2.3448(7) . ?
Pt1 Cl1 2.3591(7) . ?
P1 C14 1.821(3) . ?
P1 C8 1.830(3) . ?
P1 C1 1.883(3) . ?
C1 O1 1.212(4) . ?
C1 N1 1.352(4) . ?
N1 C2 1.422(4) . ?
N1 H1N 0.85(4) . ?
C2 C3 1.375(5) . ?
C2 C7 1.391(5) . ?
C3 C4 1.386(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(4) . ?
C8 C13 1.391(4) . ?
C9 C10 1.387(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.381(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C19 1.386(5) . ?
C14 C15 1.396(4) . ?
C15 C16 1.391(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.374(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 O2 1.202(4) . ?
C20 N2 1.362(4) . ?
C20 P2 1.904(3) . ?
N2 C21 1.423(4) . ?
N2 H2N 0.85(3) . ?
C21 C26 1.376(4) . ?
C21 C22 1.396(5) . ?
C22 C23 1.390(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.362(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.370(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.391(4) . ?
C27 C32 1.395(4) . ?
C27 P2 1.818(3) . ?
C28 C29 1.383(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.375(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.386(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(4) . ?
C33 C38 1.393(5) . ?
C33 P2 1.815(3) . ?
C34 C35 1.387(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.376(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.382(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.389(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
P3 C46 1.821(3) . ?
P3 C52 1.824(3) . ?
P3 C39 1.893(3) . ?
C39 O3 1.213(4) . ?
C39 N3 1.352(4) . ?
N3 C40 1.417(4) . ?
N3 H3N 0.82(3) . ?
C40 C41 1.386(5) . ?
C40 C45 1.387(4) . ?
C41 C42 1.387(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.376(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.368(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.387(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.390(4) . ?
C46 C51 1.395(4) . ?
C47 C48 1.391(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.374(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.385(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.380(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.389(4) . ?
C52 C53 1.395(4) . ?
C53 C54 1.394(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.382(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.385(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.387(4) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
O4 C60 1.409(6) . ?
O4 C58 1.416(6) . ?
C58 C59 1.491(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.509(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
P2 Pt1 P1 94.15(3) . . ?
P2 Pt1 P3 101.27(3) . . ?
P1 Pt1 P3 156.67(3) . . ?
P2 Pt1 Cl1 175.20(3) . . ?
P1 Pt1 Cl1 81.13(3) . . ?
P3 Pt1 Cl1 83.50(3) . . ?
C14 P1 C8 102.26(14) . . ?
C14 P1 C1 105.30(15) . . ?
C8 P1 C1 98.67(15) . . ?
C14 P1 Pt1 111.30(11) . . ?
C8 P1 Pt1 123.41(10) . . ?
C1 P1 Pt1 113.77(10) . . ?
O1 C1 N1 125.5(3) . . ?
O1 C1 P1 119.0(2) . . ?
N1 C1 P1 115.0(2) . . ?
C1 N1 C2 125.4(3) . . ?
C1 N1 H1N 119(3) . . ?
C2 N1 H1N 115(3) . . ?
C3 C2 C7 120.0(3) . . ?
C3 C2 N1 118.5(3) . . ?
C7 C2 N1 121.5(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5A 120.7 . . ?
C4 C5 H5A 120.7 . . ?
C5 C6 C7 121.8(4) . . ?
C5 C6 H6A 119.1 . . ?
C7 C6 H6A 119.1 . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 H7A 120.6 . . ?
C2 C7 H7A 120.6 . . ?
C9 C8 C13 119.3(3) . . ?
C9 C8 P1 121.9(2) . . ?
C13 C8 P1 118.8(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C8 120.5(3) . . ?
C12 C13 H13A 119.8 . . ?
C8 C13 H13A 119.8 . . ?
C19 C14 C15 118.9(3) . . ?
C19 C14 P1 122.3(2) . . ?
C15 C14 P1 118.7(3) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C14 C19 C18 120.6(3) . . ?
C14 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
O2 C20 N2 127.2(3) . . ?
O2 C20 P2 120.1(2) . . ?
N2 C20 P2 112.5(2) . . ?
C20 N2 C21 127.8(3) . . ?
C20 N2 H2N 117(2) . . ?
C21 N2 H2N 115(2) . . ?
C26 C21 C22 119.5(3) . . ?
C26 C21 N2 117.3(3) . . ?
C22 C21 N2 123.1(3) . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C21 C26 C25 120.4(3) . . ?
C21 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C32 119.0(3) . . ?
C28 C27 P2 119.1(2) . . ?
C32 C27 P2 122.0(2) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32A 120.0 . . ?
C27 C32 H32A 120.0 . . ?
C34 C33 C38 119.6(3) . . ?
C34 C33 P2 118.9(2) . . ?
C38 C33 P2 121.4(2) . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C33 119.9(3) . . ?
C37 C38 H38A 120.0 . . ?
C33 C38 H38A 120.0 . . ?
C33 P2 C27 103.27(13) . . ?
C33 P2 C20 105.83(14) . . ?
C27 P2 C20 97.56(13) . . ?
C33 P2 Pt1 112.37(10) . . ?
C27 P2 Pt1 121.97(10) . . ?
C20 P2 Pt1 113.81(10) . . ?
C46 P3 C52 106.67(13) . . ?
C46 P3 C39 105.34(14) . . ?
C52 P3 C39 97.04(13) . . ?
C46 P3 Pt1 103.13(10) . . ?
C52 P3 Pt1 128.50(10) . . ?
C39 P3 Pt1 114.27(10) . . ?
O3 C39 N3 126.4(3) . . ?
O3 C39 P3 119.8(2) . . ?
N3 C39 P3 113.5(2) . . ?
C39 N3 C40 126.4(3) . . ?
C39 N3 H3N 116(2) . . ?
C40 N3 H3N 117(2) . . ?
C41 C40 C45 119.5(3) . . ?
C41 C40 N3 123.0(3) . . ?
C45 C40 N3 117.4(3) . . ?
C40 C41 C42 119.1(4) . . ?
C40 C41 H41A 120.5 . . ?
C42 C41 H41A 120.5 . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 H42A 119.3 . . ?
C41 C42 H42A 119.3 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C40 C45 C44 120.2(3) . . ?
C40 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C47 C46 C51 119.4(3) . . ?
C47 C46 P3 120.9(2) . . ?
C51 C46 P3 119.1(2) . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 120.0(3) . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49A 119.8 . . ?
C50 C49 H49A 119.8 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C46 120.2(3) . . ?
C50 C51 H51A 119.9 . . ?
C46 C51 H51A 119.9 . . ?
C57 C52 C53 119.8(3) . . ?
C57 C52 P3 117.5(2) . . ?
C53 C52 P3 122.3(2) . . ?
C54 C53 C52 119.7(3) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H55A 119.9 . . ?
C56 C55 H55A 119.9 . . ?
C55 C56 C57 120.2(3) . . ?
C55 C56 H56A 119.9 . . ?
C57 C56 H56A 119.9 . . ?
C56 C57 C52 120.0(3) . . ?
C56 C57 H57A 120.0 . . ?
C52 C57 H57A 120.0 . . ?
C60 O4 C58 112.5(4) . . ?
O4 C58 C59 109.7(4) . . ?
O4 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
O4 C58 H58B 109.7 . . ?
C59 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O4 C60 C61 109.0(4) . . ?
O4 C60 H60A 109.9 . . ?
C61 C60 H60A 109.9 . . ?
O4 C60 H60B 109.9 . . ?
C61 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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 C14 -115.88(12) . . . . ?
P3 Pt1 P1 C14 15.63(14) . . . . ?
Cl1 Pt1 P1 C14 65.01(12) . . . . ?
P2 Pt1 P1 C8 6.14(12) . . . . ?
P3 Pt1 P1 C8 137.66(13) . . . . ?
Cl1 Pt1 P1 C8 -172.96(12) . . . . ?
P2 Pt1 P1 C1 125.35(12) . . . . ?
P3 Pt1 P1 C1 -103.14(13) . . . . ?
Cl1 Pt1 P1 C1 -53.76(12) . . . . ?
C14 P1 C1 O1 34.1(3) . . . . ?
C8 P1 C1 O1 -71.3(3) . . . . ?
Pt1 P1 C1 O1 156.2(3) . . . . ?
C14 P1 C1 N1 -153.1(3) . . . . ?
C8 P1 C1 N1 101.6(3) . . . . ?
Pt1 P1 C1 N1 -30.9(3) . . . . ?
O1 C1 N1 C2 5.4(6) . . . . ?
P1 C1 N1 C2 -166.9(3) . . . . ?
C1 N1 C2 C3 -153.1(4) . . . . ?
C1 N1 C2 C7 29.5(5) . . . . ?
C7 C2 C3 C4 -0.2(6) . . . . ?
N1 C2 C3 C4 -177.6(3) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C2 -1.2(6) . . . . ?
C3 C2 C7 C6 1.2(6) . . . . ?
N1 C2 C7 C6 178.5(4) . . . . ?
C14 P1 C8 C9 -137.9(3) . . . . ?
C1 P1 C8 C9 -30.0(3) . . . . ?
Pt1 P1 C8 C9 96.1(3) . . . . ?
C14 P1 C8 C13 42.2(3) . . . . ?
C1 P1 C8 C13 150.0(3) . . . . ?
Pt1 P1 C8 C13 -83.9(3) . . . . ?
C13 C8 C9 C10 -1.4(5) . . . . ?
P1 C8 C9 C10 178.6(3) . . . . ?
C8 C9 C10 C11 1.8(5) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C11 C12 C13 C8 1.1(6) . . . . ?
C9 C8 C13 C12 -0.1(5) . . . . ?
P1 C8 C13 C12 179.9(3) . . . . ?
C8 P1 C14 C19 -130.9(3) . . . . ?
C1 P1 C14 C19 126.5(3) . . . . ?
Pt1 P1 C14 C19 2.7(3) . . . . ?
C8 P1 C14 C15 45.7(3) . . . . ?
C1 P1 C14 C15 -56.9(3) . . . . ?
Pt1 P1 C14 C15 179.3(3) . . . . ?
C19 C14 C15 C16 -0.4(6) . . . . ?
P1 C14 C15 C16 -177.2(3) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C15 C14 C19 C18 -0.4(5) . . . . ?
P1 C14 C19 C18 176.2(3) . . . . ?
C17 C18 C19 C14 0.9(5) . . . . ?
O2 C20 N2 C21 2.1(5) . . . . ?
P2 C20 N2 C21 -172.9(2) . . . . ?
C20 N2 C21 C26 -176.6(3) . . . . ?
C20 N2 C21 C22 1.5(5) . . . . ?
C26 C21 C22 C23 -2.1(6) . . . . ?
N2 C21 C22 C23 179.9(4) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C22 C21 C26 C25 2.4(5) . . . . ?
N2 C21 C26 C25 -179.5(3) . . . . ?
C24 C25 C26 C21 -1.1(6) . . . . ?
C32 C27 C28 C29 -0.2(5) . . . . ?
P2 C27 C28 C29 -178.5(3) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C30 C31 C32 C27 0.6(5) . . . . ?
C28 C27 C32 C31 -0.3(5) . . . . ?
P2 C27 C32 C31 178.0(3) . . . . ?
C38 C33 C34 C35 1.3(5) . . . . ?
P2 C33 C34 C35 178.3(3) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C36 C37 C38 C33 1.1(6) . . . . ?
C34 C33 C38 C37 -1.7(5) . . . . ?
P2 C33 C38 C37 -178.6(3) . . . . ?
C34 C33 P2 C27 -122.8(2) . . . . ?
C38 C33 P2 C27 54.2(3) . . . . ?
C34 C33 P2 C20 135.3(2) . . . . ?
C38 C33 P2 C20 -47.8(3) . . . . ?
C34 C33 P2 Pt1 10.5(3) . . . . ?
C38 C33 P2 Pt1 -172.6(2) . . . . ?
C28 C27 P2 C33 35.9(3) . . . . ?
C32 C27 P2 C33 -142.4(3) . . . . ?
C28 C27 P2 C20 144.2(3) . . . . ?
C32 C27 P2 C20 -34.1(3) . . . . ?
C28 C27 P2 Pt1 -91.6(2) . . . . ?
C32 C27 P2 Pt1 90.1(3) . . . . ?
O2 C20 P2 C33 24.0(3) . . . . ?
N2 C20 P2 C33 -160.7(2) . . . . ?
O2 C20 P2 C27 -82.2(3) . . . . ?
N2 C20 P2 C27 93.1(2) . . . . ?
O2 C20 P2 Pt1 147.8(2) . . . . ?
N2 C20 P2 Pt1 -36.9(2) . . . . ?
P1 Pt1 P2 C33 69.19(11) . . . . ?
P3 Pt1 P2 C33 -93.20(11) . . . . ?
Cl1 Pt1 P2 C33 79.8(3) . . . . ?
P1 Pt1 P2 C27 -167.48(11) . . . . ?
P3 Pt1 P2 C27 30.12(11) . . . . ?
Cl1 Pt1 P2 C27 -156.9(3) . . . . ?
P1 Pt1 P2 C20 -51.06(10) . . . . ?
P3 Pt1 P2 C20 146.54(10) . . . . ?
Cl1 Pt1 P2 C20 -40.5(3) . . . . ?
P2 Pt1 P3 C46 96.05(11) . . . . ?
P1 Pt1 P3 C46 -34.36(13) . . . . ?
Cl1 Pt1 P3 C46 -83.37(11) . . . . ?
P2 Pt1 P3 C52 -28.14(12) . . . . ?
P1 Pt1 P3 C52 -158.54(12) . . . . ?
Cl1 Pt1 P3 C52 152.45(12) . . . . ?
P2 Pt1 P3 C39 -150.18(10) . . . . ?
P1 Pt1 P3 C39 79.42(12) . . . . ?
Cl1 Pt1 P3 C39 30.41(10) . . . . ?
C46 P3 C39 O3 -21.0(3) . . . . ?
C52 P3 C39 O3 88.5(3) . . . . ?
Pt1 P3 C39 O3 -133.5(2) . . . . ?
C46 P3 C39 N3 164.9(2) . . . . ?
C52 P3 C39 N3 -85.6(2) . . . . ?
Pt1 P3 C39 N3 52.5(2) . . . . ?
O3 C39 N3 C40 -1.4(5) . . . . ?
P3 C39 N3 C40 172.2(2) . . . . ?
C39 N3 C40 C41 -21.6(5) . . . . ?
C39 N3 C40 C45 161.4(3) . . . . ?
C45 C40 C41 C42 0.1(5) . . . . ?
N3 C40 C41 C42 -176.9(3) . . . . ?
C40 C41 C42 C43 0.9(6) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C41 C40 C45 C44 -1.2(5) . . . . ?
N3 C40 C45 C44 175.9(3) . . . . ?
C43 C44 C45 C40 1.5(5) . . . . ?
C52 P3 C46 C47 -141.0(3) . . . . ?
C39 P3 C46 C47 -38.5(3) . . . . ?
Pt1 P3 C46 C47 81.6(3) . . . . ?
C52 P3 C46 C51 48.1(3) . . . . ?
C39 P3 C46 C51 150.5(2) . . . . ?
Pt1 P3 C46 C51 -89.4(2) . . . . ?
C51 C46 C47 C48 -1.1(5) . . . . ?
P3 C46 C47 C48 -172.0(3) . . . . ?
C46 C47 C48 C49 1.6(5) . . . . ?
C47 C48 C49 C50 -1.9(6) . . . . ?
C48 C49 C50 C51 1.5(6) . . . . ?
C49 C50 C51 C46 -1.0(5) . . . . ?
C47 C46 C51 C50 0.7(5) . . . . ?
P3 C46 C51 C50 171.8(3) . . . . ?
C46 P3 C52 C57 -168.9(2) . . . . ?
C39 P3 C52 C57 82.8(3) . . . . ?
Pt1 P3 C52 C57 -46.1(3) . . . . ?
C46 P3 C52 C53 18.5(3) . . . . ?
C39 P3 C52 C53 -89.8(3) . . . . ?
Pt1 P3 C52 C53 141.3(2) . . . . ?
C57 C52 C53 C54 2.6(5) . . . . ?
P3 C52 C53 C54 175.1(3) . . . . ?
C52 C53 C54 C55 -1.1(5) . . . . ?
C53 C54 C55 C56 -0.4(5) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 C52 1.1(5) . . . . ?
C53 C52 C57 C56 -2.6(5) . . . . ?
P3 C52 C57 C56 -175.4(2) . . . . ?
C60 O4 C58 C59 -178.8(4) . . . . ?
C58 O4 C60 C61 -178.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl2 0.85(4) 2.58(4) 3.395(3) 163(3) .
N2 H2N Cl2 0.85(3) 2.39(4) 3.224(3) 166(3) .
N3 H3N Cl2 0.82(3) 2.41(4) 3.227(3) 173(3) .


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ISK-376-New
_database_code_depnum_ccdc_archive 'CCDC 1405347'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C36 H30 Fe N2 O2 P2'
_chemical_formula_sum            'C36 H30 Fe N2 O2 P2'
_chemical_formula_weight         640.41

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   13.7346(13)
_cell_length_b                   11.8880(10)
_cell_length_c                   9.9583(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.743(5)
_cell_angle_gamma                90.00
_cell_volume                     1572.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2330
_cell_measurement_theta_min      2.2992
_cell_measurement_theta_max      27.4778

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9581
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       ω
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_device_details 'AFC11 (Right): Eulerian 3 circle'
_diffrn_detector_area_resol_mean 7.111
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000

_diffrn_reflns_number            15425
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 48.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 54.9660
	          2theta: -25.1582
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 48.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 54.9660
	          2theta: -25.1582
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 48.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 54.9660
	          2theta: -25.1582

;



# REFINEMENT DATA
_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. 
;
_reflns_number_total             3596
_reflns_number_gt                2850
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0444P)²+0.4621P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3596
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.054

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.0000 0.0000 0.03421(13) Uani 1 2 d S . .
C1 C 0.64294(15) 0.28634(17) 0.05879(19) 0.0352(4) Uani 1 1 d . . .
O1 O 0.61888(12) 0.29035(14) -0.06833(14) 0.0482(4) Uani 1 1 d . . .
N1 N 0.59152(13) 0.22782(15) 0.13346(18) 0.0359(4) Uani 1 1 d . . .
C2 C 0.50625(15) 0.15970(17) 0.0811(2) 0.0354(4) Uani 1 1 d . . .
C3 C 0.44121(16) 0.15594(18) -0.0555(2) 0.0423(5) Uani 1 1 d . . .
H3A H 0.4483 0.1978 -0.1337 0.051 Uiso 1 1 calc R . .
C4 C 0.36366(17) 0.07759(19) -0.0523(3) 0.0485(6) Uani 1 1 d . . .
H4A H 0.3090 0.0585 -0.1287 0.058 Uiso 1 1 calc R . .
C5 C 0.38116(17) 0.0328(2) 0.0829(3) 0.0485(6) Uani 1 1 d . . .
H5A H 0.3405 -0.0213 0.1132 0.058 Uiso 1 1 calc R . .
C6 C 0.47005(17) 0.08250(19) 0.1655(2) 0.0430(5) Uani 1 1 d . . .
H6A H 0.5001 0.0669 0.2606 0.052 Uiso 1 1 calc R . .
P1 P 0.75489(4) 0.36191(5) 0.17167(5) 0.03837(15) Uani 1 1 d . . .
C7 C 0.77276(16) 0.46930(18) 0.0485(2) 0.0386(5) Uani 1 1 d . . .
C8 C 0.71178(19) 0.5644(2) 0.0339(3) 0.0544(6) Uani 1 1 d . . .
H8A H 0.6620 0.5696 0.0846 0.065 Uiso 1 1 calc R . .
C9 C 0.7226(2) 0.6511(2) -0.0527(3) 0.0615(7) Uani 1 1 d . . .
H9A H 0.6785 0.7139 -0.0644 0.074 Uiso 1 1 calc R . .
C10 C 0.7963(2) 0.6472(2) -0.1218(3) 0.0556(6) Uani 1 1 d . . .
H10A H 0.8048 0.7080 -0.1796 0.067 Uiso 1 1 calc R . .
C11 C 0.85842(19) 0.5547(2) -0.1077(2) 0.0534(6) Uani 1 1 d . . .
H11A H 0.9102 0.5521 -0.1553 0.064 Uiso 1 1 calc R . .
C12 C 0.84583(17) 0.4657(2) -0.0246(2) 0.0449(5) Uani 1 1 d . . .
H12A H 0.8878 0.4013 -0.0177 0.054 Uiso 1 1 calc R . .
C13 C 0.85293(16) 0.25775(18) 0.1701(2) 0.0399(5) Uani 1 1 d . . .
C14 C 0.94481(18) 0.2698(2) 0.2691(2) 0.0513(6) Uani 1 1 d . . .
H14A H 0.9542 0.3307 0.3329 0.062 Uiso 1 1 calc R . .
C15 C 1.02240(19) 0.1939(2) 0.2752(3) 0.0598(7) Uani 1 1 d . . .
H15A H 1.0852 0.2045 0.3410 0.072 Uiso 1 1 calc R . .
C16 C 1.0090(2) 0.1048(2) 0.1877(3) 0.0623(7) Uani 1 1 d . . .
H16A H 1.0624 0.0530 0.1921 0.075 Uiso 1 1 calc R . .
C17 C 0.9184(2) 0.0893(2) 0.0926(3) 0.0642(7) Uani 1 1 d . . .
H17A H 0.9086 0.0256 0.0332 0.077 Uiso 1 1 calc R . .
C18 C 0.84115(19) 0.1656(2) 0.0828(2) 0.0531(6) Uani 1 1 d . . .
H18A H 0.7792 0.1547 0.0152 0.064 Uiso 1 1 calc R . .
H1N H 0.6146(18) 0.226(2) 0.217(3) 0.051(7) Uiso 1 1 d . . .




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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C4 2.033(2) . ?
Fe1 C4 2.033(2) 3_655 ?
Fe1 C3 2.041(2) 3_655 ?
Fe1 C3 2.041(2) . ?
Fe1 C5 2.045(2) . ?
Fe1 C5 2.045(2) 3_655 ?
Fe1 C6 2.048(2) . ?
Fe1 C6 2.048(2) 3_655 ?
Fe1 C2 2.056(2) . ?
Fe1 C2 2.056(2) 3_655 ?
C1 O1 1.225(2) . ?
C1 N1 1.343(3) . ?
C1 P1 1.886(2) . ?
N1 C2 1.410(3) . ?
N1 H1N 0.82(3) . ?
C2 C6 1.417(3) . ?
C2 C3 1.425(3) . ?
C3 C4 1.421(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.410(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.416(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
P1 C7 1.830(2) . ?
P1 C13 1.832(2) . ?
C7 C12 1.382(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.376(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.362(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.382(3) . ?
C13 C14 1.397(3) . ?
C14 C15 1.385(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.354(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.371(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Fe1 C4 180.0 . 3_655 ?
C4 Fe1 C3 139.16(9) . 3_655 ?
C4 Fe1 C3 40.84(9) 3_655 3_655 ?
C4 Fe1 C3 40.84(9) . . ?
C4 Fe1 C3 139.16(9) 3_655 . ?
C3 Fe1 C3 180.0 3_655 . ?
C4 Fe1 C5 40.46(10) . . ?
C4 Fe1 C5 139.54(10) 3_655 . ?
C3 Fe1 C5 111.42(10) 3_655 . ?
C3 Fe1 C5 68.58(10) . . ?
C4 Fe1 C5 139.54(10) . 3_655 ?
C4 Fe1 C5 40.46(10) 3_655 3_655 ?
C3 Fe1 C5 68.58(10) 3_655 3_655 ?
C3 Fe1 C5 111.42(10) . 3_655 ?
C5 Fe1 C5 180.0 . 3_655 ?
C4 Fe1 C6 68.18(9) . . ?
C4 Fe1 C6 111.82(9) 3_655 . ?
C3 Fe1 C6 111.33(9) 3_655 . ?
C3 Fe1 C6 68.67(9) . . ?
C5 Fe1 C6 40.49(9) . . ?
C5 Fe1 C6 139.51(9) 3_655 . ?
C4 Fe1 C6 111.82(9) . 3_655 ?
C4 Fe1 C6 68.18(9) 3_655 3_655 ?
C3 Fe1 C6 68.67(9) 3_655 3_655 ?
C3 Fe1 C6 111.33(9) . 3_655 ?
C5 Fe1 C6 139.51(9) . 3_655 ?
C5 Fe1 C6 40.49(9) 3_655 3_655 ?
C6 Fe1 C6 180.0 . 3_655 ?
C4 Fe1 C2 68.00(8) . . ?
C4 Fe1 C2 112.00(8) 3_655 . ?
C3 Fe1 C2 139.29(8) 3_655 . ?
C3 Fe1 C2 40.71(8) . . ?
C5 Fe1 C2 67.88(8) . . ?
C5 Fe1 C2 112.12(8) 3_655 . ?
C6 Fe1 C2 40.41(8) . . ?
C6 Fe1 C2 139.59(8) 3_655 . ?
C4 Fe1 C2 112.00(8) . 3_655 ?
C4 Fe1 C2 68.00(8) 3_655 3_655 ?
C3 Fe1 C2 40.71(8) 3_655 3_655 ?
C3 Fe1 C2 139.29(8) . 3_655 ?
C5 Fe1 C2 112.12(8) . 3_655 ?
C5 Fe1 C2 67.88(8) 3_655 3_655 ?
C6 Fe1 C2 139.60(8) . 3_655 ?
C6 Fe1 C2 40.41(8) 3_655 3_655 ?
C2 Fe1 C2 180.0 . 3_655 ?
O1 C1 N1 123.43(19) . . ?
O1 C1 P1 124.20(16) . . ?
N1 C1 P1 112.38(13) . . ?
C1 N1 C2 126.66(17) . . ?
C1 N1 H1N 117.2(17) . . ?
C2 N1 H1N 115.8(17) . . ?
N1 C2 C6 122.43(18) . . ?
N1 C2 C3 129.10(19) . . ?
C6 C2 C3 108.44(18) . . ?
N1 C2 Fe1 128.55(14) . . ?
C6 C2 Fe1 69.46(12) . . ?
C3 C2 Fe1 69.07(12) . . ?
C4 C3 C2 106.9(2) . . ?
C4 C3 Fe1 69.26(13) . . ?
C2 C3 Fe1 70.21(12) . . ?
C4 C3 H3A 126.6 . . ?
C2 C3 H3A 126.6 . . ?
Fe1 C3 H3A 125.6 . . ?
C5 C4 C3 108.8(2) . . ?
C5 C4 Fe1 70.24(13) . . ?
C3 C4 Fe1 69.90(12) . . ?
C5 C4 H4A 125.6 . . ?
C3 C4 H4A 125.6 . . ?
Fe1 C4 H4A 125.8 . . ?
C4 C5 C6 108.0(2) . . ?
C4 C5 Fe1 69.30(13) . . ?
C6 C5 Fe1 69.85(12) . . ?
C4 C5 H5A 126.0 . . ?
C6 C5 H5A 126.0 . . ?
Fe1 C5 H5A 126.4 . . ?
C5 C6 C2 107.83(19) . . ?
C5 C6 Fe1 69.66(12) . . ?
C2 C6 Fe1 70.13(11) . . ?
C5 C6 H6A 126.1 . . ?
C2 C6 H6A 126.1 . . ?
Fe1 C6 H6A 125.7 . . ?
C7 P1 C13 103.97(10) . . ?
C7 P1 C1 99.26(9) . . ?
C13 P1 C1 99.35(9) . . ?
C12 C7 C8 117.9(2) . . ?
C12 C7 P1 124.79(17) . . ?
C8 C7 P1 117.15(17) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C7 120.6(2) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
C18 C13 C14 117.7(2) . . ?
C18 C13 P1 124.91(17) . . ?
C14 C13 P1 117.30(18) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C13 120.8(2) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 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
O1 C1 N1 C2 2.5(3) . . . . ?
P1 C1 N1 C2 -177.96(16) . . . . ?
C1 N1 C2 C6 166.0(2) . . . . ?
C1 N1 C2 C3 -15.9(3) . . . . ?
C1 N1 C2 Fe1 77.5(3) . . . . ?
C4 Fe1 C2 N1 -162.6(2) . . . . ?
C4 Fe1 C2 N1 17.4(2) 3_655 . . . ?
C3 Fe1 C2 N1 56.0(2) 3_655 . . . ?
C3 Fe1 C2 N1 -124.0(2) . . . . ?
C5 Fe1 C2 N1 153.6(2) . . . . ?
C5 Fe1 C2 N1 -26.4(2) 3_655 . . . ?
C6 Fe1 C2 N1 115.7(2) . . . . ?
C6 Fe1 C2 N1 -64.3(2) 3_655 . . . ?
C2 Fe1 C2 N1 -112.0(6) 3_655 . . . ?
C4 Fe1 C2 C6 81.72(14) . . . . ?
C4 Fe1 C2 C6 -98.28(14) 3_655 . . . ?
C3 Fe1 C2 C6 -59.68(18) 3_655 . . . ?
C3 Fe1 C2 C6 120.32(18) . . . . ?
C5 Fe1 C2 C6 37.91(13) . . . . ?
C5 Fe1 C2 C6 -142.09(13) 3_655 . . . ?
C6 Fe1 C2 C6 180.0 3_655 . . . ?
C2 Fe1 C2 C6 132.3(6) 3_655 . . . ?
C4 Fe1 C2 C3 -38.60(13) . . . . ?
C4 Fe1 C2 C3 141.40(13) 3_655 . . . ?
C3 Fe1 C2 C3 180.0 3_655 . . . ?
C5 Fe1 C2 C3 -82.41(14) . . . . ?
C5 Fe1 C2 C3 97.58(14) 3_655 . . . ?
C6 Fe1 C2 C3 -120.32(18) . . . . ?
C6 Fe1 C2 C3 59.68(18) 3_655 . . . ?
C2 Fe1 C2 C3 12.0(6) 3_655 . . . ?
N1 C2 C3 C4 -176.9(2) . . . . ?
C6 C2 C3 C4 1.4(2) . . . . ?
Fe1 C2 C3 C4 59.84(15) . . . . ?
N1 C2 C3 Fe1 123.3(2) . . . . ?
C6 C2 C3 Fe1 -58.44(15) . . . . ?
C4 Fe1 C3 C4 180.0 3_655 . . . ?
C3 Fe1 C3 C4 34(12) 3_655 . . . ?
C5 Fe1 C3 C4 -37.25(14) . . . . ?
C5 Fe1 C3 C4 142.74(14) 3_655 . . . ?
C6 Fe1 C3 C4 -80.88(15) . . . . ?
C6 Fe1 C3 C4 99.12(15) 3_655 . . . ?
C2 Fe1 C3 C4 -117.80(19) . . . . ?
C2 Fe1 C3 C4 62.20(19) 3_655 . . . ?
C4 Fe1 C3 C2 117.80(19) . . . . ?
C4 Fe1 C3 C2 -62.20(19) 3_655 . . . ?
C3 Fe1 C3 C2 152(12) 3_655 . . . ?
C5 Fe1 C3 C2 80.54(13) . . . . ?
C5 Fe1 C3 C2 -99.46(13) 3_655 . . . ?
C6 Fe1 C3 C2 36.92(12) . . . . ?
C6 Fe1 C3 C2 -143.08(12) 3_655 . . . ?
C2 Fe1 C3 C2 180.0 3_655 . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
Fe1 C3 C4 C5 59.68(16) . . . . ?
C2 C3 C4 Fe1 -60.45(15) . . . . ?
C4 Fe1 C4 C5 101(33) 3_655 . . . ?
C3 Fe1 C4 C5 60.28(19) 3_655 . . . ?
C3 Fe1 C4 C5 -119.72(19) . . . . ?
C5 Fe1 C4 C5 180.0 3_655 . . . ?
C6 Fe1 C4 C5 -37.54(13) . . . . ?
C6 Fe1 C4 C5 142.47(13) 3_655 . . . ?
C2 Fe1 C4 C5 -81.24(14) . . . . ?
C2 Fe1 C4 C5 98.76(14) 3_655 . . . ?
C4 Fe1 C4 C3 -139(33) 3_655 . . . ?
C3 Fe1 C4 C3 180.0 3_655 . . . ?
C5 Fe1 C4 C3 119.72(19) . . . . ?
C5 Fe1 C4 C3 -60.27(19) 3_655 . . . ?
C6 Fe1 C4 C3 82.19(14) . . . . ?
C6 Fe1 C4 C3 -97.81(14) 3_655 . . . ?
C2 Fe1 C4 C3 38.48(13) . . . . ?
C2 Fe1 C4 C3 -141.52(13) 3_655 . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
Fe1 C4 C5 C6 59.32(16) . . . . ?
C3 C4 C5 Fe1 -59.48(16) . . . . ?
C4 Fe1 C5 C4 180.0 3_655 . . . ?
C3 Fe1 C5 C4 -142.41(13) 3_655 . . . ?
C3 Fe1 C5 C4 37.59(13) . . . . ?
C5 Fe1 C5 C4 17(8) 3_655 . . . ?
C6 Fe1 C5 C4 119.41(19) . . . . ?
C6 Fe1 C5 C4 -60.59(19) 3_655 . . . ?
C2 Fe1 C5 C4 81.58(14) . . . . ?
C2 Fe1 C5 C4 -98.42(14) 3_655 . . . ?
C4 Fe1 C5 C6 -119.41(19) . . . . ?
C4 Fe1 C5 C6 60.59(19) 3_655 . . . ?
C3 Fe1 C5 C6 98.18(14) 3_655 . . . ?
C3 Fe1 C5 C6 -81.82(14) . . . . ?
C5 Fe1 C5 C6 -102(8) 3_655 . . . ?
C6 Fe1 C5 C6 180.0 3_655 . . . ?
C2 Fe1 C5 C6 -37.83(13) . . . . ?
C2 Fe1 C5 C6 142.17(13) 3_655 . . . ?
C4 C5 C6 C2 1.0(3) . . . . ?
Fe1 C5 C6 C2 60.00(15) . . . . ?
C4 C5 C6 Fe1 -58.98(16) . . . . ?
N1 C2 C6 C5 176.90(19) . . . . ?
C3 C2 C6 C5 -1.5(2) . . . . ?
Fe1 C2 C6 C5 -59.71(15) . . . . ?
N1 C2 C6 Fe1 -123.39(19) . . . . ?
C3 C2 C6 Fe1 58.20(15) . . . . ?
C4 Fe1 C6 C5 37.51(14) . . . . ?
C4 Fe1 C6 C5 -142.49(14) 3_655 . . . ?
C3 Fe1 C6 C5 -98.42(15) 3_655 . . . ?
C3 Fe1 C6 C5 81.58(15) . . . . ?
C5 Fe1 C6 C5 180.0 3_655 . . . ?
C6 Fe1 C6 C5 169(6) 3_655 . . . ?
C2 Fe1 C6 C5 118.76(19) . . . . ?
C2 Fe1 C6 C5 -61.23(19) 3_655 . . . ?
C4 Fe1 C6 C2 -81.25(14) . . . . ?
C4 Fe1 C6 C2 98.75(14) 3_655 . . . ?
C3 Fe1 C6 C2 142.81(12) 3_655 . . . ?
C3 Fe1 C6 C2 -37.19(12) . . . . ?
C5 Fe1 C6 C2 -118.76(19) . . . . ?
C5 Fe1 C6 C2 61.23(19) 3_655 . . . ?
C6 Fe1 C6 C2 50(6) 3_655 . . . ?
C2 Fe1 C6 C2 180.0 3_655 . . . ?
O1 C1 P1 C7 20.7(2) . . . . ?
N1 C1 P1 C7 -158.77(15) . . . . ?
O1 C1 P1 C13 -85.2(2) . . . . ?
N1 C1 P1 C13 95.29(16) . . . . ?
C13 P1 C7 C12 0.0(2) . . . . ?
C1 P1 C7 C12 -102.1(2) . . . . ?
C13 P1 C7 C8 -176.12(18) . . . . ?
C1 P1 C7 C8 81.75(19) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
P1 C7 C8 C9 177.7(2) . . . . ?
C7 C8 C9 C10 -2.7(4) . . . . ?
C8 C9 C10 C11 1.7(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C7 -1.8(4) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
P1 C7 C12 C11 -175.15(18) . . . . ?
C7 P1 C13 C18 -90.5(2) . . . . ?
C1 P1 C13 C18 11.5(2) . . . . ?
C7 P1 C13 C14 92.63(18) . . . . ?
C1 P1 C13 C14 -165.31(17) . . . . ?
C18 C13 C14 C15 2.4(3) . . . . ?
P1 C13 C14 C15 179.52(19) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C14 C13 C18 C17 -0.8(4) . . . . ?
P1 C13 C18 C17 -177.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O1 0.82(3) 2.13(3) 2.905(2) 159(2) 4_566

