# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
D.V.Konarev
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
konarev@icp.ac.ru
;
S.S.Khasanov
;
Institute of Solid State Physics, RAS,
Chernogolovka, 142432, Russia
e-mail: khasanov@issp.ac.ru
;
R.N.Lyubovskaya
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
E.I.Yudanova
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
_publ_contact_author_address     
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
_publ_contact_author_email       konarev@icp.ac.ru
#TrackingRef '- CoDPPEBr2_C60_100K.cif'

_publ_contact_author_name        'Konarev, Dmitry V.'
_publ_section_title              
;
Structure and properties of an ionic fullerene
complex Co+(dppe)2(C60.-)(C6H4Cl2)2.
Small ellipsoidal distortion of ordered C60.-
radical anions.
;

data_Co(dppe)2_C60_2(C6H4cl2)
_database_code_depnum_ccdc_archive 'CCDC 805414'
_audit_creation_date             
;
'Thu Oct 29 11:10:52 2009'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 Co P4, C60, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C124 H56 Cl4 Co P4'
_chemical_formula_weight         1870.30

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   10.2711(5)
_cell_length_b                   39.2279(18)
_cell_length_c                   20.6979(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.241(5)
_cell_angle_gamma                90.00
_cell_volume                     8206.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15263
_cell_measurement_theta_min      2.8683
_cell_measurement_theta_max      29.6433

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3820
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31494
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         27.10
_reflns_number_total             8950
_reflns_number_gt                7369
_reflns_threshold_expression     >2\s(I)

_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'

_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^ > 2\s(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^)+(0.0514P)^2^+2.5912P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8950
_refine_ls_number_parameters     600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0841
_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

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
Co Co 0.5000 0.093802(7) 0.7500 0.01165(7) Uani 1 2 d S . .
P1 P 0.41276(4) 0.086898(9) 0.645605(18) 0.01323(9) Uani 1 1 d . . .
P2 P 0.70413(4) 0.101162(9) 0.736630(18) 0.01304(9) Uani 1 1 d . . .
C1 C 0.23013(15) 0.09233(4) 0.63219(8) 0.0202(3) Uani 1 1 d . . .
H1A H 0.2071 0.1160 0.6223 0.030 Uiso 1 1 calc R . .
H1B H 0.1887 0.0784 0.5955 0.030 Uiso 1 1 calc R . .
C2 C 0.81789(15) 0.08152(4) 0.80564(7) 0.0193(3) Uani 1 1 d . . .
H2A H 0.8162 0.0569 0.8015 0.029 Uiso 1 1 calc R . .
H2B H 0.9077 0.0894 0.8064 0.029 Uiso 1 1 calc R . .
C101 C 0.42302(14) 0.04330(4) 0.61632(7) 0.0157(3) Uani 1 1 d . . .
C102 C 0.48366(15) 0.01835(4) 0.65915(8) 0.0176(3) Uani 1 1 d . . .
H102 H 0.5278 0.0245 0.7007 0.021 Uiso 1 1 calc R . .
C103 C 0.47865(17) -0.01572(4) 0.64022(9) 0.0242(4) Uani 1 1 d . . .
H103 H 0.5173 -0.0323 0.6695 0.029 Uiso 1 1 calc R . .
C104 C 0.41656(18) -0.02483(4) 0.57822(9) 0.0281(4) Uani 1 1 d . . .
H104 H 0.4135 -0.0476 0.5656 0.034 Uiso 1 1 calc R . .
C105 C 0.35843(18) -0.00014(4) 0.53438(9) 0.0282(4) Uani 1 1 d . . .
H105 H 0.3179 -0.0063 0.4922 0.034 Uiso 1 1 calc R . .
C106 C 0.36086(16) 0.03369(4) 0.55346(8) 0.0220(3) Uani 1 1 d . . .
H106 H 0.3208 0.0502 0.5242 0.026 Uiso 1 1 calc R . .
C107 C 0.45646(15) 0.11307(4) 0.57948(7) 0.0176(3) Uani 1 1 d . . .
C108 C 0.40826(18) 0.14656(4) 0.57155(8) 0.0264(4) Uani 1 1 d . . .
H108 H 0.3554 0.1552 0.5998 0.032 Uiso 1 1 calc R . .
C109 C 0.4396(2) 0.16681(5) 0.52136(10) 0.0369(5) Uani 1 1 d . . .
H109 H 0.4064 0.1889 0.5157 0.044 Uiso 1 1 calc R . .
C110 C 0.5200(2) 0.15433(5) 0.47980(9) 0.0367(5) Uani 1 1 d . . .
H110 H 0.5404 0.1680 0.4463 0.044 Uiso 1 1 calc R . .
C111 C 0.57006(18) 0.12172(5) 0.48789(8) 0.0305(4) Uani 1 1 d . . .
H111 H 0.6251 0.1135 0.4603 0.037 Uiso 1 1 calc R . .
C112 C 0.53806(16) 0.10104(4) 0.53757(7) 0.0202(3) Uani 1 1 d . . .
H112 H 0.5716 0.0790 0.5428 0.024 Uiso 1 1 calc R . .
C113 C 0.78196(14) 0.08901(4) 0.66708(7) 0.0140(3) Uani 1 1 d . . .
C114 C 0.82548(15) 0.11291(4) 0.62567(7) 0.0163(3) Uani 1 1 d . . .
H114 H 0.8146 0.1361 0.6327 0.020 Uiso 1 1 calc R . .
C115 C 0.88518(15) 0.10212(4) 0.57377(7) 0.0186(3) Uani 1 1 d . . .
H115 H 0.9137 0.1181 0.5462 0.022 Uiso 1 1 calc R . .
C116 C 0.90227(15) 0.06776(4) 0.56293(7) 0.0196(3) Uani 1 1 d . . .
H116 H 0.9416 0.0607 0.5281 0.023 Uiso 1 1 calc R . .
C117 C 0.86027(15) 0.04384(4) 0.60448(8) 0.0189(3) Uani 1 1 d . . .
H117 H 0.8727 0.0207 0.5977 0.023 Uiso 1 1 calc R . .
C118 C 0.79996(15) 0.05436(4) 0.65597(7) 0.0172(3) Uani 1 1 d . . .
H118 H 0.7713 0.0382 0.6833 0.021 Uiso 1 1 calc R . .
C119 C 0.73705(15) 0.14678(4) 0.74630(7) 0.0170(3) Uani 1 1 d . . .
C120 C 0.63847(17) 0.16959(4) 0.71848(8) 0.0237(4) Uani 1 1 d . . .
H120 H 0.5594 0.1614 0.6947 0.028 Uiso 1 1 calc R . .
C121 C 0.65792(19) 0.20451(5) 0.72617(10) 0.0312(4) Uani 1 1 d . . .
H121 H 0.5922 0.2196 0.7072 0.037 Uiso 1 1 calc R . .
C122 C 0.7750(2) 0.21681(4) 0.76198(9) 0.0329(4) Uani 1 1 d . . .
H122 H 0.7874 0.2402 0.7677 0.039 Uiso 1 1 calc R . .
C123 C 0.87352(19) 0.19450(5) 0.78918(9) 0.0326(4) Uani 1 1 d . . .
H123 H 0.9526 0.2029 0.8127 0.039 Uiso 1 1 calc R . .
C124 C 0.85523(17) 0.15960(4) 0.78170(8) 0.0236(4) Uani 1 1 d . . .
H124 H 0.9219 0.1447 0.8003 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.01457(4) 0.286210(9) 0.841133(19) 0.02176(9) Uani 1 1 d . . .
Cl2 Cl -0.17454(5) 0.251378(12) 0.92787(2) 0.03677(12) Uani 1 1 d . . .
C201 C 0.07043(17) 0.25358(4) 0.89535(7) 0.0197(3) Uani 1 1 d . . .
C202 C -0.01196(19) 0.23801(4) 0.93249(8) 0.0261(4) Uani 1 1 d . . .
C203 C 0.0348(2) 0.21094(5) 0.97336(9) 0.0368(5) Uani 1 1 d . . .
H203 H -0.0202 0.2005 0.9986 0.044 Uiso 1 1 calc R . .
C204 C 0.1632(2) 0.19958(5) 0.97639(10) 0.0429(5) Uani 1 1 d . . .
H204 H 0.1941 0.1813 1.0034 0.051 Uiso 1 1 calc R . .
C205 C 0.2463(2) 0.21529(5) 0.93947(10) 0.0388(5) Uani 1 1 d . . .
H205 H 0.3326 0.2076 0.9418 0.047 Uiso 1 1 calc R . .
C206 C 0.20042(18) 0.24252(4) 0.89911(9) 0.0264(4) Uani 1 1 d . . .
H206 H 0.2561 0.2533 0.8747 0.032 Uiso 1 1 calc R . .
C301 C 0.15991(15) 0.40503(4) 0.69506(8) 0.0215(3) Uani 1 1 d . . .
C302 C 0.16033(15) 0.36810(4) 0.69518(8) 0.0216(3) Uani 1 1 d . . .
C303 C 0.21900(15) 0.35682(4) 0.64045(8) 0.0208(3) Uani 1 1 d . . .
C304 C 0.25510(16) 0.38660(4) 0.60610(8) 0.0215(3) Uani 1 1 d . . .
C305 C 0.21819(15) 0.41646(4) 0.64009(8) 0.0211(3) Uani 1 1 d . . .
C306 C 0.18503(15) 0.42281(4) 0.75464(8) 0.0215(3) Uani 1 1 d . . .
C307 C 0.18511(15) 0.35032(4) 0.75454(8) 0.0221(3) Uani 1 1 d . . .
C308 C 0.30011(16) 0.32816(4) 0.64626(8) 0.0215(3) Uani 1 1 d . . .
C309 C 0.37073(17) 0.38658(4) 0.57949(7) 0.0226(3) Uani 1 1 d . . .
C310 C 0.29983(16) 0.44527(4) 0.64610(8) 0.0219(3) Uani 1 1 d . . .
C311 C 0.21087(16) 0.40441(4) 0.81617(8) 0.0229(3) Uani 1 1 d . . .
C312 C 0.21070(15) 0.36881(4) 0.81614(8) 0.0231(3) Uani 1 1 d . . .
C313 C 0.26972(16) 0.32058(4) 0.76087(8) 0.0220(3) Uani 1 1 d . . .
C315 C 0.42009(17) 0.32799(4) 0.61889(8) 0.0224(3) Uani 1 1 d . . .
C314 C 0.32620(16) 0.30958(4) 0.70811(8) 0.0217(3) Uani 1 1 d . . .
C316 C 0.45506(17) 0.35671(4) 0.58584(7) 0.0233(4) Uani 1 1 d . . .
C317 C 0.45477(17) 0.41640(4) 0.58569(7) 0.0229(3) Uani 1 1 d . . .
C318 C 0.42020(17) 0.44528(4) 0.61869(8) 0.0219(3) Uani 1 1 d . . .
C319 C 0.32582(16) 0.46372(4) 0.70781(8) 0.0213(3) Uani 1 1 d . . .
C320 C 0.26937(16) 0.45271(4) 0.76101(8) 0.0219(3) Uani 1 1 d . . .
C321 C 0.31152(16) 0.42270(4) 0.86068(8) 0.0232(3) Uani 1 1 d . . .
C322 C 0.31142(16) 0.35033(4) 0.86069(8) 0.0234(4) Uani 1 1 d . . .
C323 C 0.34771(16) 0.32060(4) 0.82656(8) 0.0228(3) Uani 1 1 d . . .
C324 C 0.46231(17) 0.29801(4) 0.71843(8) 0.0220(3) Uani 1 1 d . . .
C325 C 0.59150(17) 0.40500(4) 0.59649(8) 0.0231(4) Uani 1 1 d . . .
C326 C 0.46255(16) 0.47514(4) 0.71835(8) 0.0221(3) Uani 1 1 d . . .
C327 C 0.34756(16) 0.45263(4) 0.82645(8) 0.0226(3) Uani 1 1 d . . .
C328 C 0.40874(17) 0.36811(4) 0.90361(8) 0.0237(4) Uani 1 1 d . . .
C329 C 0.47923(17) 0.30956(4) 0.83659(8) 0.0222(3) Uani 1 1 d . . .
C330 C 0.47898(17) 0.46363(4) 0.83645(8) 0.0228(3) 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
Co 0.00949(14) 0.01478(14) 0.00988(14) 0.000 -0.00045(10) 0.000
P1 0.01163(18) 0.01628(19) 0.01095(18) -0.00082(14) -0.00022(14) 0.00073(14)
P2 0.01091(18) 0.01568(18) 0.01208(18) 0.00048(14) 0.00082(14) -0.00102(14)
C1 0.0136(7) 0.0303(9) 0.0151(7) -0.0031(6) -0.0017(6) 0.0038(6)
C2 0.0125(7) 0.0270(8) 0.0173(7) 0.0035(6) -0.0006(6) -0.0009(6)
C101 0.0125(7) 0.0185(7) 0.0164(7) -0.0017(6) 0.0038(6) -0.0034(6)
C102 0.0150(7) 0.0219(8) 0.0167(7) 0.0000(6) 0.0048(6) 0.0005(6)
C103 0.0234(8) 0.0201(8) 0.0319(9) 0.0041(7) 0.0127(7) 0.0024(7)
C104 0.0326(9) 0.0190(8) 0.0363(10) -0.0078(7) 0.0159(8) -0.0054(7)
C105 0.0330(10) 0.0287(9) 0.0229(9) -0.0110(7) 0.0053(8) -0.0105(7)
C106 0.0240(8) 0.0238(8) 0.0171(8) -0.0022(6) 0.0004(7) -0.0025(7)
C107 0.0178(7) 0.0192(8) 0.0128(7) 0.0030(6) -0.0051(6) -0.0050(6)
C108 0.0288(9) 0.0206(8) 0.0253(9) 0.0009(7) -0.0071(7) -0.0020(7)
C109 0.0428(11) 0.0215(9) 0.0365(11) 0.0116(8) -0.0197(9) -0.0100(8)
C110 0.0429(11) 0.0410(11) 0.0200(9) 0.0130(8) -0.0113(8) -0.0244(9)
C111 0.0297(9) 0.0445(11) 0.0154(8) 0.0041(7) -0.0016(7) -0.0191(8)
C112 0.0172(7) 0.0270(8) 0.0143(7) 0.0016(6) -0.0025(6) -0.0055(6)
C113 0.0096(7) 0.0190(7) 0.0126(7) -0.0006(6) -0.0002(6) -0.0009(5)
C114 0.0144(7) 0.0178(7) 0.0153(7) 0.0016(6) -0.0014(6) -0.0006(6)
C115 0.0174(8) 0.0239(8) 0.0135(7) 0.0044(6) 0.0005(6) -0.0011(6)
C116 0.0162(7) 0.0290(8) 0.0131(7) -0.0011(6) 0.0013(6) 0.0016(6)
C117 0.0179(7) 0.0188(8) 0.0186(8) -0.0023(6) -0.0006(6) 0.0027(6)
C118 0.0147(7) 0.0185(7) 0.0174(7) 0.0024(6) 0.0005(6) -0.0014(6)
C119 0.0180(7) 0.0193(7) 0.0149(7) -0.0031(6) 0.0057(6) -0.0043(6)
C120 0.0235(8) 0.0207(8) 0.0260(9) -0.0005(7) 0.0016(7) -0.0026(7)
C121 0.0364(10) 0.0201(8) 0.0385(10) -0.0002(7) 0.0101(8) 0.0007(7)
C122 0.0471(11) 0.0193(8) 0.0370(11) -0.0117(7) 0.0203(9) -0.0108(8)
C123 0.0333(10) 0.0322(10) 0.0336(10) -0.0146(8) 0.0094(8) -0.0160(8)
C124 0.0207(8) 0.0266(9) 0.0240(8) -0.0061(7) 0.0050(7) -0.0050(7)
Cl1 0.0248(2) 0.01966(19) 0.0209(2) 0.00474(14) 0.00427(16) 0.00212(15)
Cl2 0.0390(3) 0.0372(3) 0.0405(3) -0.0036(2) 0.0243(2) -0.0046(2)
C201 0.0293(9) 0.0145(7) 0.0145(7) -0.0004(6) 0.0016(7) -0.0003(6)
C202 0.0373(10) 0.0239(8) 0.0185(8) -0.0038(6) 0.0085(7) -0.0019(7)
C203 0.0620(14) 0.0272(9) 0.0226(9) 0.0047(7) 0.0115(9) -0.0071(9)
C204 0.0673(15) 0.0274(10) 0.0303(10) 0.0102(8) -0.0014(10) 0.0074(10)
C205 0.0439(12) 0.0298(10) 0.0396(11) 0.0048(8) -0.0016(10) 0.0103(9)
C206 0.0290(9) 0.0236(8) 0.0256(9) 0.0004(7) 0.0021(7) 0.0005(7)
C301 0.0090(7) 0.0261(8) 0.0281(9) 0.0007(7) 0.0000(6) 0.0036(6)
C302 0.0097(7) 0.0256(8) 0.0279(9) -0.0024(7) -0.0006(6) -0.0034(6)
C303 0.0148(7) 0.0244(8) 0.0203(8) -0.0047(6) -0.0049(6) -0.0045(6)
C304 0.0193(8) 0.0249(8) 0.0168(8) 0.0006(6) -0.0058(6) 0.0010(6)
C305 0.0148(7) 0.0240(8) 0.0213(8) 0.0021(6) -0.0056(6) 0.0048(6)
C306 0.0113(7) 0.0231(8) 0.0310(9) -0.0025(7) 0.0065(7) 0.0056(6)
C307 0.0122(7) 0.0246(8) 0.0306(9) -0.0011(7) 0.0070(7) -0.0075(6)
C308 0.0214(8) 0.0191(8) 0.0213(8) -0.0075(6) -0.0031(7) -0.0050(6)
C309 0.0286(9) 0.0274(9) 0.0099(7) 0.0004(6) -0.0016(7) 0.0020(7)
C310 0.0211(8) 0.0194(8) 0.0228(8) 0.0070(6) -0.0025(7) 0.0063(6)
C311 0.0157(8) 0.0308(9) 0.0256(9) -0.0041(7) 0.0128(7) 0.0011(6)
C312 0.0156(7) 0.0301(9) 0.0268(9) 0.0015(7) 0.0127(7) -0.0044(7)
C313 0.0189(8) 0.0183(8) 0.0287(9) 0.0018(7) 0.0037(7) -0.0094(6)
C315 0.0266(9) 0.0219(8) 0.0176(8) -0.0094(6) 0.0007(7) 0.0006(7)
C314 0.0220(8) 0.0143(7) 0.0272(9) -0.0039(6) -0.0003(7) -0.0069(6)
C316 0.0289(9) 0.0298(9) 0.0107(7) -0.0060(6) 0.0022(7) 0.0032(7)
C317 0.0280(9) 0.0296(9) 0.0112(7) 0.0074(6) 0.0033(7) 0.0017(7)
C318 0.0266(8) 0.0202(8) 0.0177(8) 0.0104(6) 0.0012(7) 0.0029(7)
C319 0.0196(8) 0.0137(7) 0.0292(9) 0.0025(6) 0.0004(7) 0.0068(6)
C320 0.0172(8) 0.0185(8) 0.0302(9) -0.0038(7) 0.0046(7) 0.0080(6)
C321 0.0218(8) 0.0282(9) 0.0228(8) -0.0073(7) 0.0128(7) 0.0037(7)
C322 0.0233(8) 0.0290(9) 0.0213(8) 0.0046(7) 0.0133(7) -0.0060(7)
C323 0.0248(8) 0.0205(8) 0.0245(8) 0.0077(7) 0.0081(7) -0.0086(7)
C324 0.0263(8) 0.0106(7) 0.0280(8) -0.0043(6) 0.0022(7) -0.0009(6)
C325 0.0277(9) 0.0312(9) 0.0133(7) 0.0052(6) 0.0116(7) 0.0010(7)
C326 0.0246(8) 0.0107(7) 0.0301(9) 0.0040(6) 0.0026(7) 0.0021(6)
C327 0.0237(8) 0.0203(8) 0.0255(8) -0.0084(7) 0.0090(7) 0.0055(6)
C328 0.0282(9) 0.0309(9) 0.0150(8) 0.0042(7) 0.0116(7) -0.0035(7)
C329 0.0288(9) 0.0153(7) 0.0227(8) 0.0081(6) 0.0053(7) -0.0038(6)
C330 0.0264(9) 0.0163(8) 0.0257(9) -0.0095(6) 0.0051(7) 0.0008(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co P2 2.1822(4) 2_656 ?
Co P2 2.1822(4) . ?
Co P1 2.2038(4) 2_656 ?
Co P1 2.2038(4) . ?
P1 C101 1.8236(15) . ?
P1 C107 1.8295(16) . ?
P1 C1 1.8590(16) . ?
P2 C119 1.8255(16) . ?
P2 C113 1.8297(15) . ?
P2 C2 1.8455(16) . ?
C1 C2 1.518(2) 2_656 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C1 1.518(2) 2_656 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C101 C102 1.391(2) . ?
C101 C106 1.395(2) . ?
C102 C103 1.391(2) . ?
C102 H102 0.9300 . ?
C103 C104 1.375(3) . ?
C103 H103 0.9300 . ?
C104 C105 1.388(3) . ?
C104 H104 0.9300 . ?
C105 C106 1.384(2) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 C112 1.391(2) . ?
C107 C108 1.403(2) . ?
C108 C109 1.390(3) . ?
C108 H108 0.9300 . ?
C109 C110 1.384(3) . ?
C109 H109 0.9300 . ?
C110 C111 1.377(3) . ?
C110 H110 0.9300 . ?
C111 C112 1.394(2) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
C113 C114 1.396(2) . ?
C113 C118 1.396(2) . ?
C114 C115 1.394(2) . ?
C114 H114 0.9300 . ?
C115 C116 1.383(2) . ?
C115 H115 0.9300 . ?
C116 C117 1.392(2) . ?
C116 H116 0.9300 . ?
C117 C118 1.387(2) . ?
C117 H117 0.9300 . ?
C118 H118 0.9300 . ?
C119 C124 1.395(2) . ?
C119 C120 1.396(2) . ?
C120 C121 1.390(2) . ?
C120 H120 0.9300 . ?
C121 C122 1.383(3) . ?
C121 H121 0.9300 . ?
C122 C123 1.380(3) . ?
C122 H122 0.9300 . ?
C123 C124 1.387(2) . ?
C123 H123 0.9300 . ?
C124 H124 0.9300 . ?
Cl1 C201 1.7315(15) . ?
Cl2 C202 1.7367(19) . ?
C201 C202 1.383(2) . ?
C201 C206 1.393(2) . ?
C202 C203 1.389(3) . ?
C203 C204 1.383(3) . ?
C203 H203 0.9300 . ?
C204 C205 1.387(3) . ?
C204 H204 0.9300 . ?
C205 C206 1.386(3) . ?
C205 H205 0.9300 . ?
C206 H206 0.9300 . ?
C301 C306 1.400(2) . ?
C301 C305 1.448(2) . ?
C301 C302 1.449(2) . ?
C302 C307 1.396(2) . ?
C302 C303 1.444(2) . ?
C303 C308 1.392(2) . ?
C303 C304 1.450(2) . ?
C304 C309 1.395(2) . ?
C304 C305 1.451(2) . ?
C305 C310 1.399(2) . ?
C306 C311 1.447(2) . ?
C306 C320 1.450(2) . ?
C307 C313 1.447(2) . ?
C307 C312 1.450(2) . ?
C308 C315 1.445(2) . ?
C308 C314 1.456(2) . ?
C309 C317 1.446(2) . ?
C309 C316 1.449(2) . ?
C310 C318 1.449(2) . ?
C310 C319 1.451(2) . ?
C311 C312 1.396(2) . ?
C311 C321 1.447(2) . ?
C312 C322 1.452(2) . ?
C313 C314 1.393(2) . ?
C313 C323 1.450(2) . ?
C315 C316 1.398(2) . ?
C315 C329 1.450(2) 2_656 ?
C314 C324 1.449(2) . ?
C316 C328 1.448(2) 2_656 ?
C317 C318 1.401(2) . ?
C317 C325 1.453(2) . ?
C318 C330 1.453(2) 2_656 ?
C319 C320 1.401(2) . ?
C319 C326 1.453(2) . ?
C320 C327 1.447(2) . ?
C321 C325 1.395(2) 2_656 ?
C321 C327 1.453(2) . ?
C322 C328 1.400(2) . ?
C322 C323 1.446(2) . ?
C323 C329 1.399(2) . ?
C324 C324 1.395(3) 2_656 ?
C324 C329 1.451(2) 2_656 ?
C325 C321 1.395(2) 2_656 ?
C325 C328 1.447(2) 2_656 ?
C326 C326 1.397(3) 2_656 ?
C326 C330 1.447(2) 2_656 ?
C327 C330 1.397(2) . ?
C328 C325 1.447(2) 2_656 ?
C328 C316 1.448(2) 2_656 ?
C329 C315 1.450(2) 2_656 ?
C329 C324 1.451(2) 2_656 ?
C330 C326 1.447(2) 2_656 ?
C330 C318 1.453(2) 2_656 ?

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 Co P2 164.79(2) 2_656 . ?
P2 Co P1 97.137(14) 2_656 2_656 ?
P2 Co P1 84.737(15) . 2_656 ?
P2 Co P1 84.737(14) 2_656 . ?
P2 Co P1 97.137(15) . . ?
P1 Co P1 165.88(2) 2_656 . ?
C101 P1 C107 103.96(7) . . ?
C101 P1 C1 100.03(7) . . ?
C107 P1 C1 101.49(7) . . ?
C101 P1 Co 113.81(5) . . ?
C107 P1 Co 123.61(5) . . ?
C1 P1 Co 110.85(5) . . ?
C119 P2 C113 104.08(7) . . ?
C119 P2 C2 104.18(7) . . ?
C113 P2 C2 101.25(7) . . ?
C119 P2 Co 106.21(5) . . ?
C113 P2 Co 129.00(5) . . ?
C2 P2 Co 109.69(5) . . ?
C2 C1 P1 108.22(10) 2_656 . ?
C2 C1 H1A 110.1 2_656 . ?
P1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 2_656 . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 P2 106.44(11) 2_656 . ?
C1 C2 H2A 110.4 2_656 . ?
P2 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 2_656 . ?
P2 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C102 C101 C106 118.87(14) . . ?
C102 C101 P1 119.59(11) . . ?
C106 C101 P1 121.29(12) . . ?
C103 C102 C101 120.43(15) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C104 C103 C102 120.04(16) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.20(15) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C106 C105 C104 119.94(16) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.49(16) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C112 C107 C108 118.92(15) . . ?
C112 C107 P1 122.09(12) . . ?
C108 C107 P1 118.97(13) . . ?
C109 C108 C107 119.91(18) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C110 C109 C108 120.35(17) . . ?
C110 C109 H109 119.8 . . ?
C108 C109 H109 119.8 . . ?
C111 C110 C109 120.28(17) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C110 C111 C112 119.87(18) . . ?
C110 C111 H111 120.1 . . ?
C112 C111 H111 120.1 . . ?
C107 C112 C111 120.65(16) . . ?
C107 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C118 119.10(14) . . ?
C114 C113 P2 122.72(11) . . ?
C118 C113 P2 118.17(11) . . ?
C115 C114 C113 120.13(14) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C116 C115 C114 120.45(14) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C115 C116 C117 119.65(14) . . ?
C115 C116 H116 120.2 . . ?
C117 C116 H116 120.2 . . ?
C118 C117 C116 120.24(14) . . ?
C118 C117 H117 119.9 . . ?
C116 C117 H117 119.9 . . ?
C117 C118 C113 120.42(14) . . ?
C117 C118 H118 119.8 . . ?
C113 C118 H118 119.8 . . ?
C124 C119 C120 119.00(15) . . ?
C124 C119 P2 122.53(12) . . ?
C120 C119 P2 118.44(12) . . ?
C121 C120 C119 120.37(16) . . ?
C121 C120 H120 119.8 . . ?
C119 C120 H120 119.8 . . ?
C122 C121 C120 119.93(17) . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C123 C122 C121 120.15(16) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C122 C123 C124 120.38(17) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C123 C124 C119 120.16(17) . . ?
C123 C124 H124 119.9 . . ?
C119 C124 H124 119.9 . . ?
C202 C201 C206 120.45(15) . . ?
C202 C201 Cl1 121.46(13) . . ?
C206 C201 Cl1 118.06(13) . . ?
C201 C202 C203 119.80(18) . . ?
C201 C202 Cl2 120.90(13) . . ?
C203 C202 Cl2 119.29(15) . . ?
C204 C203 C202 119.82(18) . . ?
C204 C203 H203 120.1 . . ?
C202 C203 H203 120.1 . . ?
C203 C204 C205 120.47(18) . . ?
C203 C204 H204 119.8 . . ?
C205 C204 H204 119.8 . . ?
C206 C205 C204 119.89(19) . . ?
C206 C205 H205 120.1 . . ?
C204 C205 H205 120.1 . . ?
C205 C206 C201 119.56(18) . . ?
C205 C206 H206 120.2 . . ?
C201 C206 H206 120.2 . . ?
C306 C301 C305 120.04(15) . . ?
C306 C301 C302 119.77(15) . . ?
C305 C301 C302 108.04(14) . . ?
C307 C302 C303 120.07(15) . . ?
C307 C302 C301 120.07(15) . . ?
C303 C302 C301 107.86(14) . . ?
C308 C303 C302 120.45(15) . . ?
C308 C303 C304 119.47(15) . . ?
C302 C303 C304 108.45(14) . . ?
C309 C304 C303 120.20(15) . . ?
C309 C304 C305 120.40(15) . . ?
C303 C304 C305 107.53(14) . . ?
C310 C305 C301 120.34(15) . . ?
C310 C305 C304 119.39(15) . . ?
C301 C305 C304 108.12(14) . . ?
C301 C306 C311 120.19(15) . . ?
C301 C306 C320 119.77(15) . . ?
C311 C306 C320 108.08(14) . . ?
C302 C307 C313 119.68(15) . . ?
C302 C307 C312 120.01(15) . . ?
C313 C307 C312 108.16(14) . . ?
C303 C308 C315 120.61(15) . . ?
C303 C308 C314 119.61(15) . . ?
C315 C308 C314 107.81(14) . . ?
C304 C309 C317 120.07(15) . . ?
C304 C309 C316 120.12(15) . . ?
C317 C309 C316 107.96(15) . . ?
C305 C310 C318 120.33(15) . . ?
C305 C310 C319 119.65(15) . . ?
C318 C310 C319 107.96(14) . . ?
C312 C311 C306 119.90(15) . . ?
C312 C311 C321 119.80(15) . . ?
C306 C311 C321 108.15(14) . . ?
C311 C312 C307 120.05(15) . . ?
C311 C312 C322 119.89(15) . . ?
C307 C312 C322 107.83(15) . . ?
C314 C313 C307 120.38(15) . . ?
C314 C313 C323 119.84(15) . . ?
C307 C313 C323 107.89(14) . . ?
C316 C315 C308 119.96(15) . . ?
C316 C315 C329 119.78(15) . 2_656 ?
C308 C315 C329 108.35(14) . 2_656 ?
C313 C314 C324 120.45(15) . . ?
C313 C314 C308 119.81(15) . . ?
C324 C314 C308 107.96(15) . . ?
C315 C316 C328 120.04(15) . 2_656 ?
C315 C316 C309 119.64(15) . . ?
C328 C316 C309 108.06(15) 2_656 . ?
C318 C317 C309 119.90(15) . . ?
C318 C317 C325 119.72(15) . . ?
C309 C317 C325 108.07(15) . . ?
C317 C318 C310 119.90(15) . . ?
C317 C318 C330 119.91(15) . 2_656 ?
C310 C318 C330 108.11(14) . 2_656 ?
C320 C319 C310 120.07(15) . . ?
C320 C319 C326 120.08(15) . . ?
C310 C319 C326 107.91(15) . . ?
C319 C320 C327 119.88(15) . . ?
C319 C320 C306 120.13(15) . . ?
C327 C320 C306 107.87(14) . . ?
C325 C321 C311 120.41(15) 2_656 . ?
C325 C321 C327 119.81(15) 2_656 . ?
C311 C321 C327 107.78(15) . . ?
C328 C322 C323 119.66(15) . . ?
C328 C322 C312 120.15(15) . . ?
C323 C322 C312 107.99(14) . . ?
C329 C323 C322 120.21(15) . . ?
C329 C323 C313 119.80(15) . . ?
C322 C323 C313 108.13(14) . . ?
C324 C324 C314 119.88(19) 2_656 . ?
C324 C324 C329 119.79(18) 2_656 2_656 ?
C314 C324 C329 108.03(14) . 2_656 ?
C321 C325 C328 119.97(15) 2_656 2_656 ?
C321 C325 C317 120.40(15) 2_656 . ?
C328 C325 C317 107.83(15) 2_656 . ?
C326 C326 C330 119.95(18) 2_656 2_656 ?
C326 C326 C319 119.82(19) 2_656 . ?
C330 C326 C319 108.12(14) 2_656 . ?
C330 C327 C320 119.94(15) . . ?
C330 C327 C321 120.03(15) . . ?
C320 C327 C321 108.12(14) . . ?
C322 C328 C325 119.78(15) . 2_656 ?
C322 C328 C316 120.25(15) . 2_656 ?
C325 C328 C316 108.08(14) 2_656 2_656 ?
C323 C329 C315 120.05(15) . 2_656 ?
C323 C329 C324 120.24(15) . 2_656 ?
C315 C329 C324 107.85(14) 2_656 2_656 ?
C327 C330 C326 120.33(15) . 2_656 ?
C327 C330 C318 120.13(15) . 2_656 ?
C326 C330 C318 107.91(14) 2_656 2_656 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.056