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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_3
#TrackingRef '3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H27 Cl4 Co P3'
_chemical_formula_sum            'C15 H27 Cl4 Co P3'
_chemical_formula_weight         501.01

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'
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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   16.559(2)
_cell_length_b                   18.003(3)
_cell_length_c                   30.578(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9116(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6109
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.60

_exptl_crystal_description       bolck
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4112
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_T_max  0.6650
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51885
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.57
_reflns_number_total             10520
_reflns_number_gt                7873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+7.1711P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10520
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C18 C 0.53383(19) 0.30529(15) 0.70874(10) 0.0441(7) Uani 1 1 d . . .
H18A H 0.5353 0.2525 0.7131 0.066 Uiso 1 1 calc R . .
H18B H 0.5682 0.3184 0.6847 0.066 Uiso 1 1 calc R . .
H18C H 0.4795 0.3204 0.7025 0.066 Uiso 1 1 calc R . .
C20 C 0.4059(2) 0.58936(17) 0.74555(12) 0.0548(9) Uani 1 1 d . . .
H20A H 0.3509 0.5927 0.7357 0.082 Uiso 1 1 calc R . .
H20B H 0.4384 0.6244 0.7298 0.082 Uiso 1 1 calc R . .
H20C H 0.4083 0.6002 0.7763 0.082 Uiso 1 1 calc R . .
C17 C 0.66935(19) 0.31269(17) 0.76420(12) 0.0539(8) Uani 1 1 d . . .
H17A H 0.6657 0.2595 0.7652 0.081 Uiso 1 1 calc R . .
H17B H 0.6933 0.3305 0.7908 0.081 Uiso 1 1 calc R . .
H17C H 0.7022 0.3273 0.7398 0.081 Uiso 1 1 calc R . .
C21 C 0.43045(19) 0.4891(2) 0.67694(10) 0.0523(8) Uani 1 1 d . . .
H21A H 0.3752 0.4994 0.6696 0.078 Uiso 1 1 calc R . .
H21B H 0.4443 0.4400 0.6673 0.078 Uiso 1 1 calc R . .
H21C H 0.4649 0.5246 0.6627 0.078 Uiso 1 1 calc R . .
C16 C 0.5136(2) 0.30083(17) 0.80029(11) 0.0557(9) Uani 1 1 d . . .
H16A H 0.5204 0.2484 0.7957 0.084 Uiso 1 1 calc R . .
H16B H 0.4572 0.3131 0.7986 0.084 Uiso 1 1 calc R . .
H16C H 0.5340 0.3141 0.8286 0.084 Uiso 1 1 calc R . .
C14 C 0.5406(2) 0.60094(17) 0.83799(11) 0.0579(9) Uani 1 1 d . . .
H14A H 0.5456 0.6085 0.8689 0.087 Uiso 1 1 calc R . .
H14B H 0.4851 0.6069 0.8295 0.087 Uiso 1 1 calc R . .
H14C H 0.5732 0.6367 0.8228 0.087 Uiso 1 1 calc R . .
C19 C 0.35902(18) 0.44091(19) 0.75589(12) 0.0549(8) Uani 1 1 d . . .
H19A H 0.3097 0.4596 0.7436 0.082 Uiso 1 1 calc R . .
H19B H 0.3566 0.4444 0.7872 0.082 Uiso 1 1 calc R . .
H19C H 0.3661 0.3899 0.7475 0.082 Uiso 1 1 calc R . .
C13 C 0.6786(2) 0.5114(2) 0.84207(12) 0.0672(10) Uani 1 1 d . . .
H13A H 0.6807 0.5268 0.8721 0.101 Uiso 1 1 calc R . .
H13B H 0.7077 0.5463 0.8244 0.101 Uiso 1 1 calc R . .
H13C H 0.7025 0.4631 0.8392 0.101 Uiso 1 1 calc R . .
C26 C -0.1320(2) 0.2904(2) 0.46676(11) 0.0606(10) Uani 1 1 d . . .
H26A H -0.1655 0.3314 0.4581 0.091 Uiso 1 1 calc R . .
H26B H -0.1644 0.2538 0.4813 0.091 Uiso 1 1 calc R . .
H26C H -0.1076 0.2688 0.4413 0.091 Uiso 1 1 calc R . .
C15 C 0.5284(3) 0.4555(2) 0.86875(10) 0.0702(11) Uani 1 1 d . . .
H15A H 0.5375 0.4811 0.8958 0.105 Uiso 1 1 calc R . .
H15B H 0.5522 0.4070 0.8702 0.105 Uiso 1 1 calc R . .
H15C H 0.4714 0.4510 0.8637 0.105 Uiso 1 1 calc R . .
C23 C -0.0532(2) 0.1736(2) 0.61857(11) 0.0729(12) Uani 1 1 d . . .
H23A H -0.0843 0.1326 0.6294 0.109 Uiso 1 1 calc R . .
H23B H -0.0829 0.2189 0.6226 0.109 Uiso 1 1 calc R . .
H23C H -0.0031 0.1766 0.6342 0.109 Uiso 1 1 calc R . .
C29 C 0.0240(2) 0.1430(2) 0.43357(12) 0.0704(12) Uani 1 1 d . . .
H29A H 0.0575 0.1244 0.4104 0.106 Uiso 1 1 calc R . .
H29B H -0.0166 0.1751 0.4216 0.106 Uiso 1 1 calc R . .
H29C H -0.0014 0.1021 0.4483 0.106 Uiso 1 1 calc R . .
C25 C -0.1134(2) 0.3703(3) 0.54513(13) 0.0880(16) Uani 1 1 d . . .
H25A H -0.1524 0.4019 0.5312 0.132 Uiso 1 1 calc R . .
H25B H -0.0786 0.3997 0.5633 0.132 Uiso 1 1 calc R . .
H25C H -0.1408 0.3341 0.5628 0.132 Uiso 1 1 calc R . .
C22 C 0.0182(3) 0.06916(19) 0.56362(13) 0.0795(13) Uani 1 1 d . . .
H22A H -0.0171 0.0334 0.5769 0.119 Uiso 1 1 calc R . .
H22B H 0.0666 0.0735 0.5807 0.119 Uiso 1 1 calc R . .
H22C H 0.0316 0.0533 0.5345 0.119 Uiso 1 1 calc R . .
C24 C -0.1298(3) 0.1305(3) 0.54063(14) 0.0954(17) Uani 1 1 d . . .
H24A H -0.1498 0.0905 0.5583 0.143 Uiso 1 1 calc R . .
H24B H -0.1240 0.1139 0.5110 0.143 Uiso 1 1 calc R . .
H24C H -0.1670 0.1713 0.5416 0.143 Uiso 1 1 calc R . .
C28 C 0.1625(3) 0.1259(3) 0.48226(14) 0.1056(19) Uani 1 1 d . . .
H28A H 0.1800 0.1046 0.4551 0.158 Uiso 1 1 calc R . .
H28B H 0.1413 0.0876 0.5008 0.158 Uiso 1 1 calc R . .
H28C H 0.2075 0.1493 0.4965 0.158 Uiso 1 1 calc R . .
C27 C -0.0163(3) 0.4020(2) 0.47268(17) 0.0941(16) Uani 1 1 d . . .
H27A H -0.0612 0.4303 0.4618 0.141 Uiso 1 1 calc R . .
H27B H 0.0155 0.3845 0.4485 0.141 Uiso 1 1 calc R . .
H27C H 0.0163 0.4327 0.4913 0.141 Uiso 1 1 calc R . .
C30 C 0.1386(4) 0.2557(3) 0.43561(17) 0.150(3) Uani 1 1 d . . .
H30A H 0.1573 0.2284 0.4106 0.225 Uiso 1 1 calc R . .
H30B H 0.1840 0.2768 0.4507 0.225 Uiso 1 1 calc R . .
H30C H 0.1031 0.2947 0.4262 0.225 Uiso 1 1 calc R . .
Co2 Co 0.037614(19) 0.249474(18) 0.531867(11) 0.02694(8) Uani 1 1 d . . .
Co1 Co 0.570459(19) 0.472604(17) 0.755655(10) 0.02358(8) Uani 1 1 d . . .
P3 P 0.44373(4) 0.49562(4) 0.73582(2) 0.02790(14) Uani 1 1 d . . .
P2 P 0.56886(4) 0.35195(4) 0.75822(2) 0.03189(15) Uani 1 1 d . . .
Cl7 Cl 0.31869(4) 0.42887(5) 0.58135(3) 0.0505(2) Uani 1 1 d . . .
P1 P 0.57420(4) 0.50771(4) 0.82418(2) 0.03245(15) Uani 1 1 d . . .
Cl8 Cl 0.18399(5) 0.44561(4) 0.51102(3) 0.0532(2) Uani 1 1 d . . .
P4 P -0.03303(5) 0.16017(5) 0.56120(2) 0.04390(19) Uani 1 1 d . . .
Cl6 Cl 0.32282(4) 0.29171(6) 0.64327(2) 0.0552(2) Uani 1 1 d . . .
P5 P -0.05362(5) 0.32322(4) 0.50366(3) 0.04217(18) Uani 1 1 d . . .
Cl1 Cl 0.65978(5) 0.69608(4) 0.74807(3) 0.0551(2) Uani 1 1 d . . .
Cl3 Cl 0.80155(5) 0.54317(5) 0.61604(3) 0.0554(2) Uani 1 1 d . . .
Cl2 Cl 0.77587(5) 0.69049(4) 0.66717(3) 0.0553(2) Uani 1 1 d . . .
Cl5 Cl 0.18990(6) 0.16783(5) 0.63560(3) 0.0604(2) Uani 1 1 d . . .
Cl4 Cl 0.71068(5) 0.39798(5) 0.64449(3) 0.0536(2) Uani 1 1 d . . .
C6 C 0.63926(14) 0.48632(13) 0.70622(8) 0.0276(5) Uani 1 1 d . . .
C9 C 0.24394(15) 0.36196(15) 0.57782(8) 0.0327(6) Uani 1 1 d . . .
C8 C 0.18261(15) 0.36891(14) 0.54634(9) 0.0307(5) Uani 1 1 d . . .
C7 C 0.12493(14) 0.31497(13) 0.54402(8) 0.0271(5) Uani 1 1 d . . .
C3 C 0.72381(15) 0.61181(15) 0.68259(9) 0.0323(6) Uani 1 1 d . . .
C1 C 0.62914(14) 0.55068(13) 0.72890(8) 0.0267(5) Uani 1 1 d . . .
C2 C 0.67023(15) 0.61382(14) 0.71832(8) 0.0304(5) Uani 1 1 d . . .
C10 C 0.24555(15) 0.30077(16) 0.60541(8) 0.0341(6) Uani 1 1 d . . .
C4 C 0.73461(15) 0.54577(16) 0.65962(8) 0.0331(6) Uani 1 1 d . . .
C12 C 0.12731(14) 0.25448(13) 0.57075(8) 0.0278(5) Uani 1 1 d . . .
C11 C 0.18608(16) 0.24559(15) 0.60179(8) 0.0330(6) Uani 1 1 d . . .
C5 C 0.69210(15) 0.48180(14) 0.67185(8) 0.0312(5) Uani 1 1 d . . .
P6 P 0.08511(4) 0.19413(4) 0.47180(2) 0.03526(16) Uani 1 1 d . . .

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
C18 0.0513(18) 0.0293(14) 0.0518(18) -0.0056(13) -0.0066(14) -0.0070(13)
C20 0.0479(18) 0.0423(17) 0.074(2) -0.0066(16) -0.0124(16) 0.0160(15)
C17 0.0474(18) 0.0408(17) 0.073(2) -0.0003(16) -0.0146(16) 0.0155(14)
C21 0.0481(18) 0.071(2) 0.0377(16) -0.0006(15) -0.0149(14) 0.0072(16)
C16 0.079(2) 0.0344(16) 0.054(2) 0.0095(14) 0.0095(18) -0.0114(16)
C14 0.089(3) 0.0458(18) 0.0387(17) -0.0096(14) 0.0042(17) 0.0044(18)
C19 0.0265(15) 0.063(2) 0.075(2) 0.0134(18) 0.0041(15) -0.0060(14)
C13 0.054(2) 0.083(3) 0.064(2) -0.015(2) -0.0279(18) -0.0035(19)
C26 0.0425(18) 0.078(2) 0.061(2) -0.0265(19) -0.0250(16) 0.0136(17)
C15 0.115(3) 0.065(2) 0.0311(16) 0.0027(16) 0.0108(19) -0.032(2)
C23 0.079(3) 0.100(3) 0.0399(19) -0.0110(19) 0.0200(18) -0.038(2)
C29 0.047(2) 0.100(3) 0.064(2) -0.049(2) -0.0069(17) 0.006(2)
C25 0.071(3) 0.116(4) 0.077(3) -0.055(3) -0.036(2) 0.052(3)
C22 0.132(4) 0.046(2) 0.061(2) 0.0073(18) 0.011(2) -0.020(2)
C24 0.080(3) 0.136(4) 0.070(3) 0.014(3) -0.016(2) -0.075(3)
C28 0.080(3) 0.171(5) 0.066(3) -0.028(3) -0.006(2) 0.076(3)
C27 0.068(3) 0.073(3) 0.142(4) 0.048(3) -0.038(3) 0.004(2)
C30 0.258(8) 0.075(3) 0.117(4) -0.040(3) 0.143(5) -0.076(4)
Co2 0.02294(16) 0.03199(18) 0.02588(17) -0.00162(14) -0.00087(13) -0.00323(13)
Co1 0.02199(16) 0.02304(16) 0.02571(16) 0.00147(12) -0.00076(12) -0.00253(13)
P3 0.0242(3) 0.0291(3) 0.0304(3) 0.0018(3) -0.0018(2) -0.0005(3)
P2 0.0339(4) 0.0240(3) 0.0377(4) 0.0032(3) -0.0023(3) 0.0002(3)
Cl7 0.0313(4) 0.0619(5) 0.0583(5) -0.0214(4) 0.0055(3) -0.0164(3)
P1 0.0374(4) 0.0333(3) 0.0266(3) 0.0014(3) -0.0038(3) -0.0054(3)
Cl8 0.0427(4) 0.0401(4) 0.0768(6) 0.0210(4) 0.0021(4) -0.0041(3)
P4 0.0459(4) 0.0566(5) 0.0292(4) -0.0029(3) 0.0035(3) -0.0253(4)
Cl6 0.0335(4) 0.0976(7) 0.0344(4) -0.0060(4) -0.0108(3) 0.0048(4)
P5 0.0339(4) 0.0466(4) 0.0460(4) -0.0105(4) -0.0157(3) 0.0070(3)
Cl1 0.0589(5) 0.0295(3) 0.0769(6) -0.0102(4) 0.0209(4) -0.0117(3)
Cl3 0.0484(4) 0.0784(6) 0.0394(4) 0.0038(4) 0.0176(3) -0.0079(4)
Cl2 0.0540(5) 0.0498(4) 0.0622(5) 0.0165(4) 0.0111(4) -0.0207(4)
Cl5 0.0671(5) 0.0599(5) 0.0541(5) 0.0255(4) -0.0131(4) 0.0059(4)
Cl4 0.0605(5) 0.0546(5) 0.0457(4) -0.0226(4) 0.0133(4) -0.0082(4)
C6 0.0242(12) 0.0318(13) 0.0267(12) 0.0022(10) -0.0030(9) -0.0048(10)
C9 0.0221(12) 0.0398(15) 0.0362(14) -0.0142(12) 0.0046(10) -0.0024(11)
C8 0.0263(13) 0.0298(13) 0.0360(14) -0.0016(11) 0.0042(10) 0.0011(10)
C7 0.0225(12) 0.0316(13) 0.0272(12) -0.0025(10) -0.0012(9) 0.0032(10)
C3 0.0245(12) 0.0371(14) 0.0353(14) 0.0118(11) -0.0035(10) -0.0063(11)
C1 0.0219(12) 0.0301(12) 0.0280(12) 0.0038(10) -0.0038(9) -0.0009(10)
C2 0.0280(13) 0.0284(12) 0.0350(14) 0.0016(11) -0.0026(10) -0.0019(10)
C10 0.0242(12) 0.0539(17) 0.0243(12) -0.0082(12) -0.0030(10) 0.0059(12)
C4 0.0227(12) 0.0522(16) 0.0244(12) 0.0056(12) 0.0012(9) -0.0045(11)
C12 0.0256(12) 0.0297(12) 0.0281(12) -0.0031(10) 0.0017(10) 0.0004(10)
C11 0.0336(14) 0.0398(14) 0.0255(12) 0.0030(11) 0.0019(10) 0.0072(11)
C5 0.0283(13) 0.0386(14) 0.0268(12) -0.0041(11) -0.0040(10) -0.0020(11)
P6 0.0321(4) 0.0406(4) 0.0331(4) -0.0072(3) 0.0051(3) -0.0079(3)

_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
C18 P2 1.825(3) . ?
C20 P3 1.825(3) . ?
C17 P2 1.817(3) . ?
C21 P3 1.818(3) . ?
C16 P2 1.828(3) . ?
C14 P1 1.818(3) . ?
C19 P3 1.820(3) . ?
C13 P1 1.814(3) . ?
C26 P5 1.819(3) . ?
C15 P1 1.821(3) . ?
C23 P4 1.802(3) . ?
C29 P6 1.799(3) . ?
C25 P5 1.819(4) . ?
C22 P4 1.846(4) . ?
C24 P4 1.802(4) . ?
C28 P6 1.804(4) . ?
C27 P5 1.813(4) . ?
C30 P6 1.800(4) . ?
Co2 C7 1.902(2) . ?
Co2 C12 1.905(2) . ?
Co2 P4 2.1812(8) . ?
Co2 P5 2.1883(8) . ?
Co2 P6 2.2327(8) . ?
Co1 C1 1.894(2) . ?
Co1 C6 1.909(2) . ?
Co1 P2 2.1737(8) . ?
Co1 P1 2.1895(8) . ?
Co1 P3 2.2234(7) . ?
Cl7 C9 1.730(3) . ?
Cl8 C8 1.753(3) . ?
Cl6 C10 1.733(3) . ?
Cl1 C2 1.747(3) . ?
Cl3 C4 1.734(3) . ?
Cl2 C3 1.724(3) . ?
Cl5 C11 1.741(3) . ?
Cl4 C5 1.753(3) . ?
C6 C1 1.361(3) . ?
C6 C5 1.370(3) . ?
C9 C10 1.388(4) . ?
C9 C8 1.405(4) . ?
C8 C7 1.364(3) . ?
C7 C12 1.362(3) . ?
C3 C4 1.392(4) . ?
C3 C2 1.408(4) . ?
C1 C2 1.364(3) . ?
C10 C11 1.403(4) . ?
C4 C5 1.401(4) . ?
C12 C11 1.369(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Co2 C12 41.93(10) . . ?
C7 Co2 P4 141.64(8) . . ?
C12 Co2 P4 101.32(8) . . ?
C7 Co2 P5 103.04(8) . . ?
C12 Co2 P5 139.08(8) . . ?
P4 Co2 P5 103.83(4) . . ?
C7 Co2 P6 99.76(7) . . ?
C12 Co2 P6 105.07(8) . . ?
P4 Co2 P6 101.44(3) . . ?
P5 Co2 P6 100.94(3) . . ?
C1 Co1 C6 41.92(10) . . ?
C1 Co1 P2 139.75(8) . . ?
C6 Co1 P2 99.50(8) . . ?
C1 Co1 P1 100.64(8) . . ?
C6 Co1 P1 134.72(7) . . ?
P2 Co1 P1 104.73(3) . . ?
C1 Co1 P3 103.19(7) . . ?
C6 Co1 P3 108.86(7) . . ?
P2 Co1 P3 100.64(3) . . ?
P1 Co1 P3 103.53(3) . . ?
C21 P3 C19 101.89(16) . . ?
C21 P3 C20 100.32(16) . . ?
C19 P3 C20 100.40(16) . . ?
C21 P3 Co1 111.86(11) . . ?
C19 P3 Co1 122.31(11) . . ?
C20 P3 Co1 116.89(11) . . ?
C17 P2 C18 101.28(15) . . ?
C17 P2 C16 101.08(17) . . ?
C18 P2 C16 101.09(15) . . ?
C17 P2 Co1 112.41(11) . . ?
C18 P2 Co1 115.71(10) . . ?
C16 P2 Co1 122.32(11) . . ?
C13 P1 C14 100.84(18) . . ?
C13 P1 C15 101.0(2) . . ?
C14 P1 C15 100.07(17) . . ?
C13 P1 Co1 109.04(13) . . ?
C14 P1 Co1 118.68(11) . . ?
C15 P1 Co1 123.76(12) . . ?
C23 P4 C24 102.42(19) . . ?
C23 P4 C22 99.5(2) . . ?
C24 P4 C22 99.2(2) . . ?
C23 P4 Co2 113.61(13) . . ?
C24 P4 Co2 123.47(15) . . ?
C22 P4 Co2 115.11(14) . . ?
C27 P5 C26 99.9(2) . . ?
C27 P5 C25 100.7(2) . . ?
C26 P5 C25 101.25(17) . . ?
C27 P5 Co2 116.44(13) . . ?
C26 P5 Co2 122.72(12) . . ?
C25 P5 Co2 112.58(13) . . ?
C1 C6 C5 121.3(2) . . ?
C1 C6 Co1 68.47(14) . . ?
C5 C6 Co1 168.8(2) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 Cl7 120.1(2) . . ?
C8 C9 Cl7 119.9(2) . . ?
C7 C8 C9 118.6(2) . . ?
C7 C8 Cl8 122.5(2) . . ?
C9 C8 Cl8 118.9(2) . . ?
C12 C7 C8 121.2(2) . . ?
C12 C7 Co2 69.13(14) . . ?
C8 C7 Co2 169.6(2) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 Cl2 119.9(2) . . ?
C2 C3 Cl2 120.4(2) . . ?
C6 C1 C2 121.8(2) . . ?
C6 C1 Co1 69.60(14) . . ?
C2 C1 Co1 167.6(2) . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 Cl1 122.3(2) . . ?
C3 C2 Cl1 119.23(19) . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 Cl6 119.7(2) . . ?
C11 C10 Cl6 120.3(2) . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 Cl3 119.5(2) . . ?
C5 C4 Cl3 120.3(2) . . ?
C7 C12 C11 122.0(2) . . ?
C7 C12 Co2 68.94(14) . . ?
C11 C12 Co2 169.0(2) . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 Cl5 122.1(2) . . ?
C10 C11 Cl5 119.8(2) . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 Cl4 122.0(2) . . ?
C4 C5 Cl4 119.5(2) . . ?
C29 P6 C30 101.1(3) . . ?
C29 P6 C28 99.6(2) . . ?
C30 P6 C28 100.3(3) . . ?
C29 P6 Co2 124.40(12) . . ?
C30 P6 Co2 113.85(14) . . ?
C28 P6 Co2 114.10(14) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 930132'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4
#TrackingRef '4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H18 Cl6 Ni P2 '
_chemical_formula_sum            'C12 H18 Cl6 Ni P2 '
_chemical_formula_weight         495.59

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.8714(8)
_cell_length_b                   23.3569(15)
_cell_length_c                   14.3895(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6420(10)
_cell_angle_gamma                90.00
_cell_volume                     3921.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4950
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.54

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23061
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.60
_reflns_number_total             9098
_reflns_number_gt                6254
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8700
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2683(2) 0.76658(12) 0.76599(19) 0.0200(6) Uani 1 1 d . . .
C2 C 0.3599(2) 0.80117(12) 0.8107(2) 0.0206(6) Uani 1 1 d . . .
C3 C 0.3571(2) 0.86049(12) 0.8079(2) 0.0212(6) Uani 1 1 d . . .
C4 C 0.2590(3) 0.88798(12) 0.7588(2) 0.0233(7) Uani 1 1 d . . .
C5 C 0.1668(3) 0.85553(13) 0.7140(2) 0.0228(7) Uani 1 1 d . . .
C6 C 0.1724(2) 0.79641(13) 0.7187(2) 0.0214(6) Uani 1 1 d . . .
C7 C 0.7580(2) -0.00651(13) 0.75638(19) 0.0206(6) Uani 1 1 d . . .
C8 C 0.6754(2) -0.04638(13) 0.7157(2) 0.0221(6) Uani 1 1 d . . .
C9 C 0.6918(3) -0.10516(13) 0.7232(2) 0.0246(7) Uani 1 1 d . . .
C10 C 0.8763(3) -0.08865(14) 0.8179(2) 0.0264(7) Uani 1 1 d . . .
C11 C 0.8589(2) -0.03018(13) 0.8074(2) 0.0220(6) Uani 1 1 d . . .
C12 C 0.7920(3) -0.12661(13) 0.7750(2) 0.0269(7) Uani 1 1 d . . .
C13 C 0.1189(3) 0.73456(14) 0.9258(3) 0.0447(10) Uani 1 1 d . . .
H13A H 0.1579 0.7705 0.9246 0.067 Uiso 1 1 calc R . .
H13B H 0.1041 0.7278 0.9883 0.067 Uiso 1 1 calc R . .
H13C H 0.0477 0.7356 0.8816 0.067 Uiso 1 1 calc R . .
C14 C 0.1190(3) 0.61496(14) 0.9002(3) 0.0408(9) Uani 1 1 d . . .
H14A H 0.0554 0.6154 0.8482 0.061 Uiso 1 1 calc R . .
H14B H 0.0910 0.6156 0.9587 0.061 Uiso 1 1 calc R . .
H14C H 0.1634 0.5809 0.8973 0.061 Uiso 1 1 calc R . .
C15 C 0.3211(3) 0.66885(19) 0.9963(2) 0.0528(11) Uani 1 1 d . . .
H15A H 0.3737 0.7003 0.9996 0.079 Uiso 1 1 calc R . .
H15B H 0.3611 0.6336 0.9912 0.079 Uiso 1 1 calc R . .
H15C H 0.2882 0.6682 1.0524 0.079 Uiso 1 1 calc R . .
C16 C 0.2708(3) 0.64136(17) 0.5410(2) 0.0471(10) Uani 1 1 d . . .
H16A H 0.1893 0.6470 0.5314 0.071 Uiso 1 1 calc R . .
H16B H 0.2889 0.6031 0.5633 0.071 Uiso 1 1 calc R . .
H16C H 0.2967 0.6470 0.4823 0.071 Uiso 1 1 calc R . .
C17 C 0.3254(3) 0.75885(14) 0.5612(2) 0.0388(9) Uani 1 1 d . . .
H17A H 0.3606 0.7895 0.6007 0.058 Uiso 1 1 calc R . .
H17B H 0.2454 0.7670 0.5405 0.058 Uiso 1 1 calc R . .
H17C H 0.3618 0.7553 0.5072 0.058 Uiso 1 1 calc R . .
C18 C 0.4940(3) 0.67773(15) 0.6398(3) 0.0397(9) Uani 1 1 d . . .
H18A H 0.5363 0.7037 0.6849 0.060 Uiso 1 1 calc R . .
H18B H 0.5168 0.6827 0.5797 0.060 Uiso 1 1 calc R . .
H18C H 0.5093 0.6391 0.6610 0.060 Uiso 1 1 calc R . .
C19 C 0.5102(3) 0.07960(16) 0.8616(2) 0.0405(9) Uani 1 1 d . . .
H19A H 0.4751 0.0484 0.8236 0.061 Uiso 1 1 calc R . .
H19B H 0.4861 0.1152 0.8308 0.061 Uiso 1 1 calc R . .
H19C H 0.4875 0.0785 0.9223 0.061 Uiso 1 1 calc R . .
C20 C 0.7164(3) 0.13455(15) 0.9493(2) 0.0415(9) Uani 1 1 d . . .
H20A H 0.7987 0.1346 0.9611 0.062 Uiso 1 1 calc R . .
H20B H 0.6898 0.1324 1.0083 0.062 Uiso 1 1 calc R . .
H20C H 0.6886 0.1691 0.9170 0.062 Uiso 1 1 calc R . .
C21 C 0.6949(3) 0.01379(15) 0.9584(2) 0.0411(9) Uani 1 1 d . . .
H21A H 0.7760 0.0067 0.9713 0.062 Uiso 1 1 calc R . .
H21B H 0.6556 -0.0197 0.9306 0.062 Uiso 1 1 calc R . .
H21C H 0.6695 0.0228 1.0163 0.062 Uiso 1 1 calc R . .
C22 C 0.6833(3) 0.08184(17) 0.5083(2) 0.0460(10) Uani 1 1 d . . .
H22A H 0.6293 0.0512 0.5070 0.069 Uiso 1 1 calc R . .
H22B H 0.7156 0.0808 0.4518 0.069 Uiso 1 1 calc R . .
H22C H 0.6452 0.1178 0.5118 0.069 Uiso 1 1 calc R . .
C23 C 0.8793(4) 0.01382(16) 0.5796(3) 0.0574(12) Uani 1 1 d . . .
H23A H 0.9421 0.0065 0.6306 0.086 Uiso 1 1 calc R . .
H23B H 0.9084 0.0227 0.5233 0.086 Uiso 1 1 calc R . .
H23C H 0.8314 -0.0195 0.5688 0.086 Uiso 1 1 calc R . .
C24 C 0.8904(3) 0.13405(15) 0.6013(2) 0.0373(8) Uani 1 1 d . . .
H24A H 0.9535 0.1332 0.6537 0.056 Uiso 1 1 calc R . .
H24B H 0.8488 0.1692 0.6025 0.056 Uiso 1 1 calc R . .
H24C H 0.9188 0.1315 0.5432 0.056 Uiso 1 1 calc R . .
Cl1 Cl 0.48221(6) 0.76710(3) 0.86954(6) 0.03266(19) Uani 1 1 d . . .
Cl2 Cl 0.47153(7) 0.90036(3) 0.86413(6) 0.03005(19) Uani 1 1 d . . .
Cl3 Cl 0.25202(8) 0.96173(3) 0.75510(6) 0.0397(2) Uani 1 1 d . . .
Cl4 Cl 0.04730(7) 0.88985(3) 0.65207(6) 0.0330(2) Uani 1 1 d . . .
Cl5 Cl 0.05727(7) 0.75588(3) 0.66133(6) 0.0340(2) Uani 1 1 d . . .
Cl6 Cl 0.96587(7) 0.01676(4) 0.85877(6) 0.0381(2) Uani 1 1 d . . .
Cl7 Cl 1.00195(7) -0.11482(4) 0.88514(6) 0.0399(2) Uani 1 1 d . . .
Cl8 Cl 0.81225(9) -0.19957(4) 0.78549(7) 0.0476(3) Uani 1 1 d . . .
Cl9 Cl 0.58664(8) -0.15164(3) 0.66735(6) 0.0380(2) Uani 1 1 d . . .
Cl10 Cl 0.54696(7) -0.01964(3) 0.65210(6) 0.0342(2) Uani 1 1 d . . .
Cl11 Cl 0.31704(7) 0.59401(3) 0.76558(6) 0.0354(2) Uani 1 1 d . . .
Cl12 Cl 0.67455(8) 0.16224(3) 0.71857(6) 0.0364(2) Uani 1 1 d . . .
Ni1 Ni 0.72773(3) 0.072271(15) 0.74235(3) 0.01900(10) Uani 1 1 d . . .
Ni2 Ni 0.28006(3) 0.686209(15) 0.76319(3) 0.01936(10) Uani 1 1 d . . .
P1 P 0.20816(7) 0.67734(3) 0.89365(5) 0.02230(18) Uani 1 1 d . . .
P2 P 0.34139(7) 0.69234(3) 0.62775(6) 0.02499(19) Uani 1 1 d . . .
P3 P 0.66399(7) 0.07352(3) 0.87703(6) 0.02406(18) Uani 1 1 d . . .
P4 P 0.79590(7) 0.07400(3) 0.60999(6) 0.02369(18) Uani 1 1 d . . .

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
C1 0.0241(16) 0.0169(15) 0.0201(15) -0.0005(12) 0.0069(12) 0.0020(12)
C2 0.0215(16) 0.0194(15) 0.0213(15) -0.0004(12) 0.0047(12) 0.0042(12)
C3 0.0238(16) 0.0188(15) 0.0226(16) -0.0039(12) 0.0084(12) -0.0031(12)
C4 0.0330(18) 0.0131(15) 0.0262(16) 0.0015(12) 0.0122(13) 0.0038(12)
C5 0.0257(16) 0.0251(17) 0.0183(15) 0.0003(12) 0.0056(12) 0.0081(13)
C6 0.0213(16) 0.0222(16) 0.0207(15) 0.0007(12) 0.0039(12) 0.0012(12)
C7 0.0232(16) 0.0218(16) 0.0181(15) 0.0012(12) 0.0070(12) 0.0017(12)
C8 0.0225(16) 0.0232(16) 0.0204(15) -0.0012(13) 0.0031(12) 0.0006(12)
C9 0.0332(18) 0.0200(16) 0.0234(16) -0.0021(12) 0.0125(13) -0.0045(13)
C10 0.0276(17) 0.0298(18) 0.0239(16) 0.0099(14) 0.0101(13) 0.0110(13)
C11 0.0214(16) 0.0233(16) 0.0225(16) 0.0011(12) 0.0071(12) -0.0014(12)
C12 0.041(2) 0.0161(16) 0.0283(17) 0.0043(13) 0.0190(15) 0.0056(13)
C13 0.069(3) 0.030(2) 0.044(2) -0.0007(17) 0.034(2) 0.0086(18)
C14 0.051(2) 0.035(2) 0.042(2) 0.0002(17) 0.0228(18) -0.0125(17)
C15 0.034(2) 0.095(3) 0.027(2) 0.011(2) -0.0011(16) -0.006(2)
C16 0.055(3) 0.055(3) 0.032(2) -0.0199(18) 0.0120(18) -0.0165(19)
C17 0.049(2) 0.039(2) 0.0321(19) 0.0085(16) 0.0174(17) 0.0049(17)
C18 0.033(2) 0.043(2) 0.048(2) 0.0023(17) 0.0208(17) 0.0069(16)
C19 0.030(2) 0.059(3) 0.035(2) -0.0040(18) 0.0129(16) -0.0035(17)
C20 0.048(2) 0.044(2) 0.033(2) -0.0129(17) 0.0098(17) -0.0134(17)
C21 0.056(2) 0.042(2) 0.0284(19) 0.0079(16) 0.0156(17) 0.0066(18)
C22 0.043(2) 0.064(3) 0.029(2) 0.0021(18) 0.0011(17) -0.0170(19)
C23 0.087(3) 0.041(2) 0.058(3) 0.011(2) 0.050(2) 0.027(2)
C24 0.033(2) 0.045(2) 0.036(2) 0.0028(17) 0.0110(16) -0.0098(16)
Cl1 0.0252(4) 0.0261(4) 0.0428(5) 0.0028(4) -0.0041(3) 0.0031(3)
Cl2 0.0324(4) 0.0253(4) 0.0330(4) -0.0069(3) 0.0076(3) -0.0089(3)
Cl3 0.0540(6) 0.0183(4) 0.0474(5) 0.0014(4) 0.0112(4) 0.0050(4)
Cl4 0.0340(5) 0.0331(5) 0.0305(4) 0.0052(3) 0.0023(3) 0.0152(3)
Cl5 0.0257(4) 0.0310(4) 0.0412(5) -0.0022(4) -0.0049(3) -0.0020(3)
Cl6 0.0268(4) 0.0358(5) 0.0468(5) 0.0048(4) -0.0059(4) -0.0052(3)
Cl7 0.0384(5) 0.0447(5) 0.0376(5) 0.0170(4) 0.0091(4) 0.0201(4)
Cl8 0.0738(7) 0.0198(4) 0.0543(6) 0.0065(4) 0.0251(5) 0.0120(4)
Cl9 0.0503(6) 0.0272(5) 0.0393(5) -0.0118(4) 0.0161(4) -0.0155(4)
Cl10 0.0266(4) 0.0323(5) 0.0394(5) 0.0006(4) -0.0053(3) -0.0026(3)
Cl11 0.0434(5) 0.0156(4) 0.0511(5) -0.0012(4) 0.0188(4) 0.0022(3)
Cl12 0.0474(5) 0.0173(4) 0.0473(5) 0.0039(4) 0.0164(4) 0.0063(3)
Ni1 0.0217(2) 0.0147(2) 0.0208(2) 0.00072(15) 0.00467(15) 0.00036(14)
Ni2 0.0218(2) 0.0145(2) 0.0225(2) -0.00123(15) 0.00590(16) 0.00058(14)
P1 0.0230(4) 0.0225(4) 0.0214(4) 0.0002(3) 0.0042(3) -0.0005(3)
P2 0.0284(5) 0.0236(4) 0.0244(4) -0.0033(3) 0.0086(3) -0.0008(3)
P3 0.0251(4) 0.0248(4) 0.0230(4) -0.0021(3) 0.0063(3) -0.0017(3)
P4 0.0267(4) 0.0235(4) 0.0216(4) 0.0027(3) 0.0065(3) 0.0013(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.399(4) . ?
C1 C2 1.410(4) . ?
C1 Ni2 1.883(3) . ?
C2 C3 1.386(4) . ?
C2 Cl1 1.734(3) . ?
C3 C4 1.401(4) . ?
C3 Cl2 1.721(3) . ?
C4 C5 1.388(4) . ?
C4 Cl3 1.725(3) . ?
C5 C6 1.383(4) . ?
C5 Cl4 1.727(3) . ?
C6 Cl5 1.741(3) . ?
C7 C11 1.398(4) . ?
C7 C8 1.400(4) . ?
C7 Ni1 1.879(3) . ?
C8 C9 1.388(4) . ?
C8 Cl10 1.743(3) . ?
C9 C12 1.376(4) . ?
C9 Cl9 1.736(3) . ?
C10 C11 1.385(4) . ?
C10 C12 1.393(5) . ?
C10 Cl7 1.733(3) . ?
C11 Cl6 1.736(3) . ?
C12 Cl8 1.723(3) . ?
C13 P1 1.817(3) . ?
C14 P1 1.814(3) . ?
C15 P1 1.813(3) . ?
C16 P2 1.815(3) . ?
C17 P2 1.816(3) . ?
C18 P2 1.820(3) . ?
C19 P3 1.804(3) . ?
C20 P3 1.806(3) . ?
C21 P3 1.815(3) . ?
C22 P4 1.800(3) . ?
C23 P4 1.818(3) . ?
C24 P4 1.814(3) . ?
Cl11 Ni2 2.1968(8) . ?
Cl12 Ni1 2.2027(9) . ?
Ni1 P4 2.2031(9) . ?
Ni1 P3 2.2069(9) . ?
Ni2 P2 2.2075(9) . ?
Ni2 P1 2.2108(9) . ?

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
C6 C1 C2 115.2(3) . . ?
C6 C1 Ni2 122.9(2) . . ?
C2 C1 Ni2 121.8(2) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 Cl1 119.1(2) . . ?
C1 C2 Cl1 117.7(2) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 Cl2 120.9(2) . . ?
C4 C3 Cl2 120.0(2) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 Cl3 120.1(2) . . ?
C3 C4 Cl3 120.3(2) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 Cl4 121.1(2) . . ?
C4 C5 Cl4 119.2(2) . . ?
C5 C6 C1 123.2(3) . . ?
C5 C6 Cl5 119.6(2) . . ?
C1 C6 Cl5 117.2(2) . . ?
C11 C7 C8 115.0(3) . . ?
C11 C7 Ni1 124.9(2) . . ?
C8 C7 Ni1 120.1(2) . . ?
C9 C8 C7 123.2(3) . . ?
C9 C8 Cl10 119.5(2) . . ?
C7 C8 Cl10 117.3(2) . . ?
C12 C9 C8 119.8(3) . . ?
C12 C9 Cl9 119.9(2) . . ?
C8 C9 Cl9 120.3(2) . . ?
C11 C10 C12 119.9(3) . . ?
C11 C10 Cl7 120.3(3) . . ?
C12 C10 Cl7 119.8(2) . . ?
C10 C11 C7 122.9(3) . . ?
C10 C11 Cl6 119.6(2) . . ?
C7 C11 Cl6 117.5(2) . . ?
C9 C12 C10 119.1(3) . . ?
C9 C12 Cl8 120.0(3) . . ?
C10 C12 Cl8 120.9(2) . . ?
C7 Ni1 Cl12 174.18(9) . . ?
C7 Ni1 P4 90.99(8) . . ?
Cl12 Ni1 P4 89.35(3) . . ?
C7 Ni1 P3 90.48(8) . . ?
Cl12 Ni1 P3 89.36(3) . . ?
P4 Ni1 P3 177.67(4) . . ?
C1 Ni2 Cl11 172.81(9) . . ?
C1 Ni2 P2 89.54(9) . . ?
Cl11 Ni2 P2 88.85(3) . . ?
C1 Ni2 P1 91.92(9) . . ?
Cl11 Ni2 P1 90.13(3) . . ?
P2 Ni2 P1 176.19(3) . . ?
C15 P1 C14 102.73(18) . . ?
C15 P1 C13 104.54(19) . . ?
C14 P1 C13 101.78(17) . . ?
C15 P1 Ni2 111.02(12) . . ?
C14 P1 Ni2 116.12(12) . . ?
C13 P1 Ni2 118.82(12) . . ?
C16 P2 C17 102.03(17) . . ?
C16 P2 C18 105.51(17) . . ?
C17 P2 C18 102.45(16) . . ?
C16 P2 Ni2 112.28(12) . . ?
C17 P2 Ni2 120.11(11) . . ?
C18 P2 Ni2 112.88(12) . . ?
C19 P3 C20 104.00(17) . . ?
C19 P3 C21 102.69(17) . . ?
C20 P3 C21 103.17(17) . . ?
C19 P3 Ni1 113.35(12) . . ?
C20 P3 Ni1 112.26(12) . . ?
C21 P3 Ni1 119.67(11) . . ?
C22 P4 C24 103.95(17) . . ?
C22 P4 C23 103.8(2) . . ?
C24 P4 C23 102.14(18) . . ?
C22 P4 Ni1 111.65(12) . . ?
C24 P4 Ni1 113.82(11) . . ?
C23 P4 Ni1 119.79(12) . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.103



_database_code_depnum_ccdc_archive 'CCDC 930133'