# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/1852
 
data_cdancy1 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C55 H58 Cd Cl3 F6 N4 P' 
_chemical_formula_weight          1138.77 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cd'  'Cd'  -0.8075   1.2024 
 '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' 
  
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    10.1175(11) 
_cell_length_b                    12.9778(14) 
_cell_length_c                    20.112(2) 
_cell_angle_alpha                 99.688(8) 
_cell_angle_beta                  90.217(8) 
_cell_angle_gamma                 91.558(9) 
_cell_volume                      2602.1(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     50 
_cell_measurement_theta_min       4.59 
_cell_measurement_theta_max       6.76 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.37 
_exptl_crystal_size_min           0.38 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.453 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1168 
_exptl_absorpt_coefficient_mu     0.667 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.2497 
_exptl_absorpt_correction_T_max   0.2987 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       298(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '2\q/\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         4.46 
_diffrn_reflns_number             9652 
_diffrn_reflns_av_R_equivalents   0.0193 
_diffrn_reflns_av_sigmaI/netI     0.0324 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.01 
_diffrn_reflns_theta_max          25.08 
_reflns_number_total              9098 
_reflns_number_observed           7171 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 6 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9092 
_refine_ls_number_parameters      668 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0736 
_refine_ls_R_factor_obs           0.0544 
_refine_ls_wR_factor_all          0.1734 
_refine_ls_wR_factor_obs          0.1540 
_refine_ls_goodness_of_fit_all    1.225 
_refine_ls_goodness_of_fit_obs    1.250 
_refine_ls_restrained_S_all       1.240 
_refine_ls_restrained_S_obs       1.250 
_refine_ls_shift/esd_max          -0.286 
_refine_ls_shift/esd_mean         0.019 
  
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Cd1 Cd 1.13420(3) 2.10527(3) 1.26873(2) 0.05466(15) Uani 1 d . . 
P1 P 1.30843(14) 1.13349(13) 0.75704(8) 0.0756(4) Uani 1 d . . 
N1 N 1.1570(4) 1.9752(3) 1.3360(2) 0.0622(10) Uani 1 d . . 
C1 C 1.0516(5) 1.9948(5) 1.3875(3) 0.078(2) Uani 1 d . . 
H1A H 0.9683(5) 1.9662(5) 1.3675(3) 0.094 Uiso 1 calc R . 
H1B H 1.0718(5) 1.9580(5) 1.4243(3) 0.094 Uiso 1 calc R . 
Cl1 Cl 1.32985(13) 2.22382(11) 1.27764(6) 0.0742(4) Uani 1 d . . 
N2 N 1.0070(4) 2.1767(3) 1.3628(2) 0.0678(10) Uani 1 d . . 
C2 C 1.0360(7) 2.1066(5) 1.4151(3) 0.084(2) Uani 1 d . . 
H2A H 1.1164(7) 2.1329(5) 1.4393(3) 0.101 Uiso 1 calc R . 
H2B H 0.9646(7) 2.1127(5) 1.4474(3) 0.101 Uiso 1 calc R . 
Cl2 Cl 1.5721(4) 1.4286(3) 0.7948(3) 0.243(2) Uani 1 d . . 
N3 N 0.9884(5) 2.1674(3) 1.1946(2) 0.0766(12) Uani 1 d . . 
C3 C 0.8658(6) 2.1669(5) 1.3456(3) 0.085(2) Uani 1 d . . 
H3A H 0.8160(6) 2.1972(5) 1.3849(3) 0.102 Uiso 1 calc R . 
H3B H 0.8409(6) 2.0933(5) 1.3351(3) 0.102 Uiso 1 calc R . 
Cl3 Cl 1.4013(4) 1.5364(2) 0.7179(2) 0.1967(15) Uani 1 d . . 
N4 N 1.1624(5) 1.9800(4) 1.1709(2) 0.0818(13) Uani 1 d . . 
C4 C 0.8264(6) 2.2197(6) 1.2859(4) 0.104(2) Uani 1 d . . 
H4A H 0.7326(6) 2.2328(6) 1.2895(4) 0.125 Uiso 1 calc R . 
H4B H 0.8722(6) 2.2873(6) 1.2915(4) 0.125 Uiso 1 calc R . 
C5 C 0.8514(7) 2.1652(6) 1.2166(4) 0.103(2) Uani 1 d . . 
H5A H 0.8219(7) 2.0928(6) 1.2133(4) 0.124 Uiso 1 calc R . 
H5B H 0.7977(7) 2.1963(6) 1.1856(4) 0.124 Uiso 1 calc R . 
F3 F 1.3070(22) 1.1091(24) 0.6780(9) 0.164(11) Uani 0.44(2) d P 1 
F11 F 1.2372(15) 1.2407(13) 0.7553(13) 0.131(9) Uani 0.44(2) d P 1 
F104 F 1.3787(17) 1.0407(13) 0.7684(23) 0.211(15) Uani 0.44(2) d P 1 
F105 F 1.2902(20) 1.1586(28) 0.8366(8) 0.161(9) Uani 0.44(2) d P 1 
F5 F 1.3160(15) 1.0878(16) 0.8235(7) 0.127(6) Uani 0.56(2) d P 2 
F10 F 1.2470(26) 1.2308(13) 0.7942(16) 0.228(12) Uani 0.56(2) d P 2 
F106 F 1.3631(13) 1.0235(10) 0.7189(9) 0.134(5) Uani 0.56(2) d P 2 
F107 F 1.3043(14) 1.1828(21) 0.6929(10) 0.161(8) Uani 0.56(2) d P 2 
C6 C 0.9994(15) 2.0920(7) 1.1298(4) 0.205(7) Uani 1 d . . 
H6A H 0.9094(15) 2.0761(7) 1.1136(4) 0.246 Uiso 1 calc R . 
H6B H 1.0410(15) 2.1312(7) 1.0981(4) 0.246 Uiso 1 calc R . 
C7 C 1.0564(9) 2.0052(10) 1.1223(4) 0.163(5) Uani 1 d . . 
H7A H 1.0959(9) 1.9955(10) 1.0779(4) 0.195 Uiso 1 calc R . 
H7B H 0.9872(9) 1.9516(10) 1.1208(4) 0.195 Uiso 1 calc R . 
C8 C 1.1380(7) 1.8701(6) 1.1761(4) 0.110(3) Uani 1 d . . 
H8A H 1.1668(7) 1.8268(6) 1.1349(4) 0.132 Uiso 1 calc R . 
H8B H 1.0437(7) 1.8575(6) 1.1803(4) 0.132 Uiso 1 calc R . 
C9 C 1.2083(8) 1.8382(5) 1.2351(4) 0.104(2) Uani 1 d . . 
H9A H 1.2956(8) 1.8715(5) 1.2394(4) 0.124 Uiso 1 calc R . 
H9B H 1.2197(8) 1.7632(5) 1.2260(4) 0.124 Uiso 1 calc R . 
C10 C 1.1381(6) 1.8655(4) 1.3006(4) 0.088(2) Uani 1 d . . 
H10A H 1.0442(6) 1.8517(4) 1.2924(4) 0.105 Uiso 1 calc R . 
H10B H 1.1672(6) 1.8192(4) 1.3305(4) 0.105 Uiso 1 calc R . 
C11 C 1.2945(5) 1.9975(4) 1.3658(3) 0.0643(12) Uani 1 d . . 
H11A H 1.3573(5) 1.9863(4) 1.3291(3) 0.077 Uiso 1 calc R . 
H11B H 1.3011(5) 2.0709(4) 1.3856(3) 0.077 Uiso 1 calc R . 
C12 C 1.0543(6) 2.2847(4) 1.3914(3) 0.0751(14) Uani 1 d . . 
H12A H 1.0353(6) 2.3301(4) 1.3591(3) 0.090 Uiso 1 calc R . 
H12B H 1.1496(6) 2.2846(4) 1.3969(3) 0.090 Uiso 1 calc R . 
C13 C 1.0367(6) 2.2736(4) 1.1845(3) 0.0743(14) Uani 1 d . . 
H13A H 1.1320(6) 2.2726(4) 1.1799(3) 0.089 Uiso 1 calc R . 
H13B H 1.0171(6) 2.3232(4) 1.2247(3) 0.089 Uiso 1 calc R . 
F14 F 1.1653(4) 1.0781(4) 0.7485(3) 0.1185(13) Uani 1 d . . 
F15 F 1.4504(4) 1.1834(4) 0.7643(3) 0.151(2) Uani 1 d . . 
C14 C 1.2983(6) 2.0029(5) 1.1455(3) 0.0750(14) Uani 1 d . . 
H14A H 1.3626(6) 1.9895(5) 1.1787(3) 0.090 Uiso 1 calc R . 
H14B H 1.3050(6) 2.0769(5) 1.1431(3) 0.090 Uiso 1 calc R . 
C15 C 1.3367(5) 1.9347(4) 1.4183(2) 0.0615(11) Uani 1 d . . 
C16 C 1.3991(5) 1.8429(4) 1.4001(3) 0.0683(13) Uani 1 d . . 
H16A H 1.4113(5) 1.8172(4) 1.3546(3) 0.082 Uiso 1 calc R . 
C17 C 1.4464(5) 1.7851(4) 1.4493(3) 0.0706(13) Uani 1 d . . 
C18 C 1.5121(7) 1.6896(5) 1.4311(4) 0.092(2) Uani 1 d . . 
H18A H 1.5225(7) 1.6622(5) 1.3857(4) 0.111 Uiso 1 calc R . 
C19 C 1.5597(8) 1.6378(6) 1.4780(4) 0.108(2) Uani 1 d . . 
H19A H 1.6029(8) 1.5753(6) 1.4652(4) 0.130 Uiso 1 calc R . 
C20 C 1.5438(7) 1.6785(7) 1.5463(4) 0.111(3) Uani 1 d . . 
H20A H 1.5773(7) 1.6427(7) 1.5787(4) 0.133 Uiso 1 calc R . 
C21 C 1.4814(6) 1.7680(6) 1.5658(3) 0.085(2) Uani 1 d . . 
H21A H 1.4719(6) 1.7930(6) 1.6116(3) 0.102 Uiso 1 calc R . 
C22 C 1.4298(5) 1.8250(4) 1.5184(3) 0.0699(14) Uani 1 d . . 
C23 C 1.3671(5) 1.9215(5) 1.5355(3) 0.0733(14) Uani 1 d . . 
H23A H 1.3571(5) 1.9500(5) 1.5807(3) 0.088 Uiso 1 calc R . 
C24 C 1.3212(5) 1.9733(4) 1.4877(3) 0.0677(12) Uani 1 d . . 
H24A H 1.2784(5) 2.0359(4) 1.5008(3) 0.081 Uiso 1 calc R . 
C25 C 0.9949(6) 2.3303(4) 1.4581(3) 0.0772(15) Uani 1 d . . 
C26 C 1.0592(6) 2.3265(5) 1.5168(3) 0.084(2) Uani 1 d . . 
H26A H 1.1408(6) 2.2949(5) 1.5156(3) 0.101 Uiso 1 calc R . 
C27 C 1.0042(6) 2.3701(5) 1.5810(3) 0.082(2) Uani 1 d . . 
C28 C 1.0725(9) 2.3660(6) 1.6400(4) 0.114(2) Uani 1 d . . 
H28A H 1.1539(9) 2.3342(6) 1.6391(4) 0.137 Uiso 1 calc R . 
C29 C 1.0163(11) 2.4106(7) 1.7007(4) 0.122(3) Uani 1 d . . 
H29A H 1.0611(11) 2.4077(7) 1.7408(4) 0.147 Uiso 1 calc R . 
C30 C 0.8915(10) 2.4610(6) 1.7036(4) 0.114(3) Uani 1 d . . 
H30A H 0.8572(10) 2.4925(6) 1.7446(4) 0.136 Uiso 1 calc R . 
C31 C 0.8248(9) 2.4616(5) 1.6451(4) 0.108(2) Uani 1 d . . 
H31A H 0.7424(9) 2.4918(5) 1.6461(4) 0.130 Uiso 1 calc R . 
C32 C 0.8806(7) 2.4158(4) 1.5812(3) 0.0771(15) Uani 1 d . . 
C33 C 0.8123(7) 2.4200(5) 1.5206(4) 0.096(2) Uani 1 d . . 
H33A H 0.7300(7) 2.4504(5) 1.5213(4) 0.115 Uiso 1 calc R . 
C34 C 0.8684(7) 2.3790(5) 1.4611(3) 0.090(2) Uani 1 d . . 
H34A H 0.8238(7) 2.3826(5) 1.4210(3) 0.108 Uiso 1 calc R . 
C35 C 0.9790(6) 2.3126(5) 1.1242(3) 0.0752(14) Uani 1 d . . 
C36 C 1.0479(6) 2.3040(5) 1.0658(3) 0.084(2) Uani 1 d . . 
H36A H 1.1318(6) 2.2763(5) 1.0647(3) 0.101 Uiso 1 calc R . 
C37 C 0.9985(6) 2.3352(5) 1.0070(3) 0.084(2) Uani 1 d . . 
C38 C 1.0713(8) 2.3293(6) 0.9465(3) 0.104(2) Uani 1 d . . 
H38A H 1.1553(8) 2.3017(6) 0.9449(3) 0.125 Uiso 1 calc R . 
C39 C 1.0249(12) 2.3616(7) 0.8921(4) 0.121(3) Uani 1 d . . 
H39A H 1.0748(12) 2.3561(7) 0.8530(4) 0.145 Uiso 1 calc R . 
C40 C 0.8978(13) 2.4045(7) 0.8948(4) 0.132(4) Uani 1 d . . 
H40A H 0.8658(13) 2.4289(7) 0.8571(4) 0.159 Uiso 1 calc R . 
C41 C 0.8197(10) 2.4115(6) 0.9510(4) 0.120(3) Uani 1 d . . 
H41A H 0.7347(10) 2.4369(6) 0.9505(4) 0.144 Uiso 1 calc R . 
C42 C 0.8714(7) 2.3789(5) 1.0103(3) 0.086(2) Uani 1 d . . 
C43 C 0.8025(7) 2.3884(5) 1.0703(4) 0.096(2) Uani 1 d . . 
H43A H 0.7188(7) 2.4167(5) 1.0723(4) 0.115 Uiso 1 calc R . 
C44 C 0.8538(6) 2.3575(5) 1.1269(3) 0.085(2) Uani 1 d . . 
H44A H 0.8060(6) 2.3662(5) 1.1668(3) 0.102 Uiso 1 calc R . 
C45 C 1.3373(6) 1.9429(5) 1.0778(3) 0.0750(14) Uani 1 d . . 
C46 C 1.4066(6) 1.8531(5) 1.0739(3) 0.0768(14) Uani 1 d . . 
H46A H 1.4232(6) 1.8260(5) 1.1129(3) 0.092 Uiso 1 calc R . 
C47 C 1.4538(5) 1.8001(4) 1.0104(3) 0.0758(14) Uani 1 d . . 
C48 C 1.5301(7) 1.7110(5) 1.0067(4) 0.097(2) Uani 1 d . . 
H48A H 1.5482(7) 1.6834(5) 1.0454(4) 0.116 Uiso 1 calc R . 
C49 C 1.5784(8) 1.6643(6) 0.9450(5) 0.114(3) Uani 1 d . . 
H49A H 1.6288(8) 1.6049(6) 0.9422(5) 0.137 Uiso 1 calc R . 
C50 C 1.5516(7) 1.7061(6) 0.8861(4) 0.105(2) Uani 1 d . . 
H50A H 1.5850(7) 1.6745(6) 0.8449(4) 0.126 Uiso 1 calc R . 
C51 C 1.4794(6) 1.7900(6) 0.8893(3) 0.090(2) Uani 1 d . . 
H51A H 1.4625(6) 1.8163(6) 0.8499(3) 0.108 Uiso 1 calc R . 
C52 C 1.4267(6) 1.8412(5) 0.9510(3) 0.0765(14) Uani 1 d . . 
C53 C 1.3559(6) 1.9343(5) 0.9562(3) 0.085(2) Uani 1 d . . 
H53A H 1.3389(6) 1.9628(5) 0.9177(3) 0.102 Uiso 1 calc R . 
C54 C 1.3125(7) 1.9824(5) 1.0171(3) 0.086(2) Uani 1 d . . 
H54A H 1.2650(7) 2.0433(5) 1.0193(3) 0.103 Uiso 1 calc R . 
C60 C 1.4151(12) 1.4518(7) 0.7758(7) 0.198(6) Uani 1 d . . 
H60A H 1.3703(12) 1.4812(7) 0.8169(7) 0.238 Uiso 1 calc R . 
H60B H 1.3706(12) 1.3859(7) 0.7577(7) 0.238 Uiso 1 calc R . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Cd1 0.0562(2) 0.0646(2) 0.0448(2) 0.01526(14) 0.00012(13) -0.00590(14) 
P1 0.0597(8) 0.0854(10) 0.0838(10) 0.0223(8) 0.0006(7) -0.0069(7) 
N1 0.057(2) 0.067(2) 0.065(2) 0.022(2) 0.010(2) -0.002(2) 
C1 0.064(3) 0.104(4) 0.080(3) 0.052(3) 0.007(3) 0.001(3) 
Cl1 0.0747(8) 0.0972(9) 0.0500(6) 0.0150(6) -0.0034(5) -0.0263(7) 
N2 0.065(3) 0.074(3) 0.067(2) 0.019(2) 0.015(2) 0.000(2) 
C2 0.099(4) 0.097(4) 0.060(3) 0.023(3) 0.021(3) 0.012(3) 
Cl2 0.161(3) 0.130(2) 0.418(7) -0.009(3) -0.062(4) 0.002(2) 
N3 0.101(4) 0.068(3) 0.062(2) 0.013(2) -0.024(2) 0.007(2) 
C3 0.076(4) 0.080(4) 0.102(4) 0.020(3) 0.019(3) -0.001(3) 
Cl3 0.254(4) 0.132(2) 0.200(3) 0.012(2) 0.039(3) 0.025(2) 
N4 0.073(3) 0.105(4) 0.060(3) -0.007(2) -0.006(2) 0.013(3) 
C4 0.066(4) 0.120(6) 0.143(7) 0.067(5) 0.007(4) 0.008(4) 
C5 0.101(5) 0.101(5) 0.118(6) 0.051(4) -0.050(4) -0.021(4) 
F3 0.151(13) 0.207(22) 0.107(10) -0.046(13) 0.052(9) -0.039(15) 
F11 0.095(9) 0.084(7) 0.222(24) 0.053(12) -0.028(13) 0.003(6) 
F104 0.120(11) 0.098(9) 0.388(44) -0.046(17) -0.088(19) 0.049(8) 
F105 0.152(12) 0.214(25) 0.099(9) -0.028(13) -0.016(8) 0.012(17) 
F5 0.144(11) 0.157(12) 0.087(8) 0.055(8) -0.023(6) -0.053(10) 
F10 0.301(25) 0.100(10) 0.280(27) 0.015(12) 0.174(20) 0.031(11) 
F106 0.104(7) 0.100(7) 0.177(13) -0.039(7) 0.009(7) 0.006(6) 
F107 0.141(9) 0.233(18) 0.141(13) 0.122(13) 0.013(10) 0.031(13) 
C6 0.379(18) 0.117(6) 0.105(6) -0.033(5) -0.133(9) 0.121(9) 
C7 0.126(7) 0.249(12) 0.086(5) -0.063(7) -0.038(5) 0.086(8) 
C8 0.084(4) 0.122(6) 0.105(5) -0.032(5) 0.000(4) -0.024(4) 
C9 0.101(5) 0.078(4) 0.124(6) -0.005(4) 0.001(4) -0.006(4) 
C10 0.075(4) 0.064(3) 0.125(5) 0.019(3) -0.007(4) -0.008(3) 
C11 0.069(3) 0.066(3) 0.062(3) 0.021(2) 0.011(2) -0.001(2) 
C12 0.080(4) 0.074(3) 0.072(3) 0.014(3) 0.015(3) -0.003(3) 
C13 0.082(4) 0.080(3) 0.066(3) 0.027(3) -0.001(3) 0.007(3) 
F14 0.075(2) 0.140(3) 0.145(3) 0.043(3) -0.015(2) -0.023(2) 
F15 0.083(3) 0.167(4) 0.206(5) 0.048(4) -0.004(3) -0.046(3) 
C14 0.075(3) 0.089(4) 0.060(3) 0.005(3) -0.004(2) 0.011(3) 
C15 0.056(3) 0.066(3) 0.066(3) 0.020(2) 0.007(2) -0.002(2) 
C16 0.073(3) 0.072(3) 0.063(3) 0.020(2) 0.003(2) 0.003(3) 
C17 0.065(3) 0.078(3) 0.073(3) 0.026(3) -0.006(2) -0.003(3) 
C18 0.096(4) 0.087(4) 0.098(4) 0.025(3) -0.005(4) 0.013(3) 
C19 0.106(5) 0.092(5) 0.137(7) 0.047(5) -0.022(5) 0.016(4) 
C20 0.095(5) 0.121(6) 0.132(7) 0.073(5) -0.031(5) -0.008(4) 
C21 0.073(4) 0.114(5) 0.077(4) 0.044(3) -0.013(3) -0.014(3) 
C22 0.054(3) 0.087(4) 0.073(3) 0.029(3) -0.006(2) -0.016(3) 
C23 0.064(3) 0.097(4) 0.060(3) 0.018(3) 0.005(2) -0.014(3) 
C24 0.066(3) 0.075(3) 0.064(3) 0.016(2) 0.005(2) -0.003(2) 
C25 0.092(4) 0.072(3) 0.068(3) 0.014(3) 0.011(3) -0.004(3) 
C26 0.075(4) 0.093(4) 0.081(4) 0.007(3) 0.006(3) -0.001(3) 
C27 0.087(4) 0.081(4) 0.078(4) 0.012(3) 0.000(3) -0.014(3) 
C28 0.117(6) 0.129(6) 0.094(5) 0.017(4) -0.007(4) -0.006(5) 
C29 0.172(9) 0.117(6) 0.076(5) 0.015(4) 0.013(5) -0.021(6) 
C30 0.168(8) 0.097(5) 0.073(4) 0.010(4) 0.027(5) -0.028(5) 
C31 0.133(6) 0.086(4) 0.107(6) 0.019(4) 0.039(5) -0.001(4) 
C32 0.101(4) 0.065(3) 0.065(3) 0.012(2) 0.010(3) -0.003(3) 
C33 0.099(5) 0.090(4) 0.101(5) 0.021(4) 0.013(4) 0.030(4) 
C34 0.108(5) 0.092(4) 0.072(4) 0.017(3) 0.005(3) 0.030(4) 
C35 0.080(4) 0.083(4) 0.070(3) 0.034(3) 0.004(3) 0.012(3) 
C36 0.074(3) 0.108(4) 0.080(4) 0.044(3) 0.001(3) 0.010(3) 
C37 0.092(4) 0.092(4) 0.075(4) 0.037(3) -0.004(3) -0.008(3) 
C38 0.124(6) 0.119(5) 0.072(4) 0.030(4) 0.000(4) -0.023(4) 
C39 0.179(9) 0.113(6) 0.073(4) 0.032(4) -0.008(5) -0.033(6) 
C40 0.223(12) 0.102(6) 0.078(5) 0.042(4) -0.044(6) -0.042(7) 
C41 0.154(7) 0.093(5) 0.123(7) 0.048(5) -0.060(6) -0.010(5) 
C42 0.107(5) 0.079(4) 0.080(4) 0.036(3) -0.018(3) -0.011(3) 
C43 0.087(4) 0.088(4) 0.122(6) 0.043(4) -0.002(4) 0.022(3) 
C44 0.091(4) 0.083(4) 0.092(4) 0.041(3) 0.020(3) 0.022(3) 
C45 0.078(3) 0.089(4) 0.055(3) 0.004(3) 0.003(2) 0.011(3) 
C46 0.071(3) 0.091(4) 0.069(3) 0.016(3) 0.001(3) 0.010(3) 
C47 0.067(3) 0.078(3) 0.079(4) 0.005(3) 0.011(3) 0.003(3) 
C48 0.088(4) 0.091(4) 0.114(5) 0.020(4) 0.022(4) 0.017(4) 
C49 0.102(5) 0.086(5) 0.148(7) -0.004(5) 0.041(5) 0.016(4) 
C50 0.093(5) 0.110(5) 0.101(5) -0.012(4) 0.033(4) -0.012(4) 
C51 0.078(4) 0.114(5) 0.068(3) -0.009(3) 0.016(3) -0.014(4) 
C52 0.069(3) 0.087(4) 0.069(3) 0.003(3) 0.001(3) -0.008(3) 
C53 0.092(4) 0.105(5) 0.056(3) 0.014(3) 0.001(3) 0.004(4) 
C54 0.097(4) 0.099(4) 0.063(3) 0.014(3) 0.001(3) 0.019(3) 
C60 0.179(11) 0.095(6) 0.315(17) 0.021(9) 0.100(11) -0.028(7) 
  
_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 
Cd1 N1 2.350(4) . ? 
Cd1 N3 2.346(4) . ? 
Cd1 N4 2.355(5) . ? 
Cd1 N2 2.364(4) . ? 
Cd1 Cl1 2.4610(13) . ? 
P1 F104 1.46(2) . ? 
P1 F10 1.51(2) . ? 
P1 F5 1.553(9) . ? 
P1 F107 1.535(10) . ? 
P1 F3 1.57(2) . ? 
P1 F15 1.556(4) . ? 
P1 F105 1.59(2) . ? 
P1 F11 1.59(2) . ? 
P1 F14 1.595(4) . ? 
P1 F106 1.616(11) . ? 
N1 C1 1.487(6) . ? 
N1 C10 1.487(7) . ? 
N1 C11 1.513(7) . ? 
C1 C2 1.477(8) . ? 
N2 C3 1.466(7) . ? 
N2 C12 1.489(7) . ? 
N2 C2 1.533(7) . ? 
Cl2 C60 1.679(14) . ? 
N3 C5 1.458(9) . ? 
N3 C6 1.499(9) . ? 
N3 C13 1.495(7) . ? 
C3 C4 1.535(9) . ? 
Cl3 C60 1.737(13) . ? 
N4 C8 1.462(9) . ? 
N4 C14 1.508(8) . ? 
N4 C7 1.527(9) . ? 
C4 C5 1.480(10) . ? 
C6 C7 1.266(11) . ? 
C8 C9 1.504(10) . ? 
C9 C10 1.492(9) . ? 
C11 C15 1.506(7) . ? 
C12 C25 1.506(7) . ? 
C13 C35 1.512(7) . ? 
C14 C45 1.510(7) . ? 
C15 C16 1.359(7) . ? 
C15 C24 1.413(7) . ? 
C16 C17 1.426(7) . ? 
C17 C18 1.416(8) . ? 
C17 C22 1.413(8) . ? 
C18 C19 1.342(9) . ? 
C19 C20 1.397(11) . ? 
C20 C21 1.338(10) . ? 
C21 C22 1.408(8) . ? 
C22 C23 1.409(8) . ? 
C23 C24 1.350(7) . ? 
C25 C26 1.355(8) . ? 
C25 C34 1.440(9) . ? 
C26 C27 1.440(8) . ? 
C27 C28 1.381(9) . ? 
C27 C32 1.398(9) . ? 
C28 C29 1.392(11) . ? 
C29 C30 1.434(12) . ? 
C30 C31 1.356(11) . ? 
C31 C32 1.446(9) . ? 
C32 C33 1.409(9) . ? 
C33 C34 1.359(9) . ? 
C35 C36 1.357(8) . ? 
C35 C44 1.406(8) . ? 
C36 C37 1.408(7) . ? 
C37 C42 1.417(9) . ? 
C37 C38 1.417(9) . ? 
C38 C39 1.324(10) . ? 
C39 C40 1.413(14) . ? 
C40 C41 1.373(13) . ? 
C41 C42 1.433(9) . ? 
C42 C43 1.385(10) . ? 
C43 C44 1.374(9) . ? 
C45 C46 1.366(8) . ? 
C45 C54 1.425(8) . ? 
C46 C47 1.434(8) . ? 
C47 C48 1.399(8) . ? 
C47 C52 1.417(8) . ? 
C48 C49 1.384(10) . ? 
C49 C50 1.411(11) . ? 
C50 C51 1.321(10) . ? 
C51 C52 1.418(8) . ? 
C52 C53 1.410(9) . ? 
C53 C54 1.359(8) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N1 Cd1 N3 142.8(2) . . ? 
N1 Cd1 N4 90.2(2) . . ? 
N3 Cd1 N4 79.8(2) . . ? 
N1 Cd1 N2 79.99(14) . . ? 
N3 Cd1 N2 91.4(2) . . ? 
N4 Cd1 N2 150.5(2) . . ? 
N1 Cd1 Cl1 111.57(11) . . ? 
N3 Cd1 Cl1 105.62(13) . . ? 
N4 Cd1 Cl1 106.44(14) . . ? 
N2 Cd1 Cl1 103.01(11) . . ? 
F10 P1 F5 90.4(10) . . ? 
F10 P1 F107 88.2(9) . . ? 
F5 P1 F107 177.6(9) . . ? 
F104 P1 F3 97.3(13) . . ? 
F104 P1 F15 82.1(8) . . ? 
F10 P1 F15 92.9(10) . . ? 
F5 P1 F15 94.6(5) . . ? 
F107 P1 F15 83.4(7) . . ? 
F3 P1 F15 96.0(7) . . ? 
F104 P1 F105 86.6(14) . . ? 
F3 P1 F105 172.8(11) . . ? 
F15 P1 F105 90.5(9) . . ? 
F104 P1 F11 172.0(15) . . ? 
F3 P1 F11 90.3(12) . . ? 
F15 P1 F11 94.9(6) . . ? 
F105 P1 F11 86.0(12) . . ? 
F104 P1 F14 96.0(8) . . ? 
F10 P1 F14 89.2(10) . . ? 
F5 P1 F14 85.0(5) . . ? 
F107 P1 F14 97.0(7) . . ? 
F3 P1 F14 83.1(7) . . ? 
F15 P1 F14 177.8(3) . . ? 
F105 P1 F14 90.5(9) . . ? 
F11 P1 F14 87.2(6) . . ? 
F10 P1 F106 175.0(9) . . ? 
F5 P1 F106 87.3(9) . . ? 
F107 P1 F106 94.2(9) . . ? 
F15 P1 F106 91.7(5) . . ? 
F14 P1 F106 86.1(5) . . ? 
C1 N1 C10 107.4(4) . . ? 
C1 N1 C11 112.8(4) . . ? 
C10 N1 C11 112.7(4) . . ? 
C1 N1 Cd1 105.2(3) . . ? 
C10 N1 Cd1 115.7(4) . . ? 
C11 N1 Cd1 103.0(3) . . ? 
C2 C1 N1 113.6(4) . . ? 
C3 N2 C12 114.5(4) . . ? 
C3 N2 C2 108.9(4) . . ? 
C12 N2 C2 107.6(4) . . ? 
C3 N2 Cd1 110.3(3) . . ? 
C12 N2 Cd1 111.2(3) . . ? 
C2 N2 Cd1 103.7(3) . . ? 
C1 C2 N2 115.4(4) . . ? 
C5 N3 C6 108.1(8) . . ? 
C5 N3 C13 113.2(5) . . ? 
C6 N3 C13 109.5(6) . . ? 
C5 N3 Cd1 112.7(4) . . ? 
C6 N3 Cd1 104.4(4) . . ? 
C13 N3 Cd1 108.5(3) . . ? 
N2 C3 C4 114.4(5) . . ? 
C8 N4 C14 113.8(5) . . ? 
C8 N4 C7 105.1(7) . . ? 
C14 N4 C7 110.3(6) . . ? 
C8 N4 Cd1 117.7(4) . . ? 
C14 N4 Cd1 105.4(3) . . ? 
C7 N4 Cd1 104.0(4) . . ? 
C5 C4 C3 118.8(6) . . ? 
N3 C5 C4 115.7(5) . . ? 
C7 C6 N3 125.9(6) . . ? 
C6 C7 N4 123.0(7) . . ? 
N4 C8 C9 112.9(5) . . ? 
C8 C9 C10 114.2(6) . . ? 
N1 C10 C9 116.1(5) . . ? 
C15 C11 N1 117.2(4) . . ? 
N2 C12 C25 115.2(4) . . ? 
N3 C13 C35 115.6(5) . . ? 
N4 C14 C45 117.3(5) . . ? 
C16 C15 C24 118.4(5) . . ? 
C16 C15 C11 120.6(5) . . ? 
C24 C15 C11 120.8(5) . . ? 
C15 C16 C17 121.5(5) . . ? 
C18 C17 C22 118.7(5) . . ? 
C18 C17 C16 122.1(5) . . ? 
C22 C17 C16 119.2(5) . . ? 
C19 C18 C17 121.3(7) . . ? 
C18 C19 C20 119.5(7) . . ? 
C21 C20 C19 121.2(6) . . ? 
C20 C21 C22 121.3(6) . . ? 
C23 C22 C21 124.3(6) . . ? 
C23 C22 C17 117.8(5) . . ? 
C21 C22 C17 117.9(6) . . ? 
C24 C23 C22 121.6(5) . . ? 
C23 C24 C15 121.5(5) . . ? 
C26 C25 C34 118.3(5) . . ? 
C26 C25 C12 120.8(6) . . ? 
C34 C25 C12 120.9(5) . . ? 
C25 C26 C27 121.5(6) . . ? 
C28 C27 C32 121.7(6) . . ? 
C28 C27 C26 120.3(7) . . ? 
C32 C27 C26 118.0(6) . . ? 
C29 C28 C27 118.2(8) . . ? 
C28 C29 C30 122.2(8) . . ? 
C31 C30 C29 118.4(7) . . ? 
C30 C31 C32 120.6(8) . . ? 
C27 C32 C33 121.2(6) . . ? 
C27 C32 C31 118.8(6) . . ? 
C33 C32 C31 120.1(7) . . ? 
C34 C33 C32 119.0(6) . . ? 
C33 C34 C25 122.0(6) . . ? 
C36 C35 C44 118.8(5) . . ? 
C36 C35 C13 120.0(5) . . ? 
C44 C35 C13 121.2(5) . . ? 
C35 C36 C37 123.2(6) . . ? 
C36 C37 C42 117.4(6) . . ? 
C36 C37 C38 123.6(6) . . ? 
C42 C37 C38 119.0(6) . . ? 
C39 C38 C37 122.8(9) . . ? 
C38 C39 C40 118.5(8) . . ? 
C41 C40 C39 122.5(7) . . ? 
C40 C41 C42 118.9(9) . . ? 
C43 C42 C37 119.0(5) . . ? 
C43 C42 C41 122.8(7) . . ? 
C37 C42 C41 118.2(7) . . ? 
C44 C43 C42 122.1(6) . . ? 
C43 C44 C35 119.5(6) . . ? 
C46 C45 C54 118.4(5) . . ? 
C46 C45 C14 120.4(5) . . ? 
C54 C45 C14 121.0(5) . . ? 
C45 C46 C47 121.0(5) . . ? 
C48 C47 C52 119.6(6) . . ? 
C48 C47 C46 121.1(6) . . ? 
C52 C47 C46 119.2(5) . . ? 
C49 C48 C47 119.5(7) . . ? 
C48 C49 C50 120.5(7) . . ? 
C51 C50 C49 120.3(7) . . ? 
C50 C51 C52 121.9(7) . . ? 
C53 C52 C47 118.9(5) . . ? 
C53 C52 C51 122.8(6) . . ? 
C47 C52 C51 118.2(6) . . ? 
C54 C53 C52 120.3(6) . . ? 
C53 C54 C45 122.2(6) . . ? 
Cl2 C60 Cl3 113.6(6) . . ? 
  
_refine_diff_density_max    0.757 
_refine_diff_density_min   -0.672 
_refine_diff_density_rms    0.074