#------------------------------------------------------------------------------
#$Date: 2017-01-06 07:45:51 +0200 (Fri, 06 Jan 2017) $
#$Revision: 189940 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/53/4125329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4125329
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Khasanov, Salavat S.'
'Shestakov, Alexander F.'
'Ishikawa, Manabu'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Spin Crossover in Anionic Cobalt-Bridged Fullerene
 (Bu4N(+)){Co(Ph3P)}2(μ2-Cl(-))(μ2-η(2),η(2)-C60)2 Dimers.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16592
_journal_page_last               16595
_journal_paper_doi               10.1021/jacs.6b09890
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C156 H30 Cl Co P2, C16 H36 N, 2(C6 H14)'
_chemical_formula_sum            'C184 H94 Cl Co2 N P2'
_chemical_formula_weight         2533.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Mar 22 16:21:16 2016'
;
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.609(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.7484(6)
_cell_length_b                   14.2752(3)
_cell_length_c                   27.7281(8)
_cell_measurement_reflns_used    32290
_cell_measurement_temperature    85(1)
_cell_measurement_theta_max      28.5080
_cell_measurement_theta_min      1.7510
_cell_volume                     11392.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      85(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56980
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         1.882
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       prism
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         13887
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0682P)²+31.2816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11488
_reflns_number_total             13887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b09890_si_002.cif
_cod_data_source_block           CoPh3PC602Cl_TBA_85K
_cod_depositor_comments
'Adding full bibliography for 4125329--4125330.cif.'
_cod_database_code               4125329
_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.
;
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.952
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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'
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
Co Co 0.49856(2) 0.35119(2) 0.18953(2) 0.01461(8) Uani 1 1 d . U . . .
Cl Cl 0.5000 0.47493(5) 0.2500 0.01514(14) Uani 1 2 d S TU P . .
C101 C 0.57199(7) 0.33896(15) 0.22314(9) 0.0163(4) Uani 1 1 d . U . . .
C102 C 0.54681(7) 0.26671(15) 0.23964(8) 0.0152(4) Uani 1 1 d . U . . .
C103 C 0.55305(7) 0.16848(15) 0.22616(9) 0.0163(4) Uani 1 1 d . U . . .
C104 C 0.57735(7) 0.14470(15) 0.19367(9) 0.0174(4) Uani 1 1 d . U . . .
C105 C 0.60267(7) 0.21765(17) 0.17752(9) 0.0187(4) Uani 1 1 d . U . . .
C106 C 0.60168(7) 0.30932(16) 0.19378(9) 0.0178(4) Uani 1 1 d . U . . .
C107 C 0.60185(7) 0.40344(15) 0.26367(9) 0.0169(4) Uani 1 1 d . U . . .
C108 C 0.58019(7) 0.13894(16) 0.36150(9) 0.0182(4) Uani 1 1 d . U . . .
C109 C 0.55519(7) 0.10800(15) 0.26863(9) 0.0173(4) Uani 1 1 d . U . . .
C110 C 0.60490(7) 0.05940(16) 0.20346(9) 0.0204(4) Uani 1 1 d . U . . .
C111 C 0.64593(8) 0.17671(17) 0.17711(9) 0.0210(4) Uani 1 1 d . U . . .
C112 C 0.64425(8) 0.36352(16) 0.21088(9) 0.0191(4) Uani 1 1 d . U . . .
C113 C 0.64438(7) 0.42098(15) 0.25409(9) 0.0192(4) Uani 1 1 d . U . . .
C114 C 0.60273(7) 0.40215(15) 0.31418(9) 0.0168(4) Uani 1 1 d . U . . .
C115 C 0.57382(7) 0.33542(15) 0.33158(9) 0.0166(4) Uani 1 1 d . U . . .
C116 C 0.55459(7) 0.16584(15) 0.31135(9) 0.0165(4) Uani 1 1 d . U . . .
C117 C 0.58075(7) 0.02412(15) 0.27722(9) 0.0197(4) Uani 1 1 d . U . . .
C118 C 0.60630(7) -0.00051(15) 0.24393(9) 0.0199(4) Uani 1 1 d . U . . .
C119 C 0.64719(8) 0.07894(17) 0.19288(9) 0.0222(4) Uani 1 1 d . U . . .
C120 C 0.68675(8) 0.22958(17) 0.19258(9) 0.0222(4) Uani 1 1 d . U . . .
C121 C 0.68589(8) 0.32547(17) 0.20982(10) 0.0215(4) Uani 1 1 d . U . . .
C122 C 0.72920(8) 0.34310(17) 0.25225(10) 0.0230(4) Uani 1 1 d . U . . .
C123 C 0.68625(7) 0.43999(15) 0.29460(10) 0.0204(4) Uani 1 1 d . U . . .
C124 C 0.64617(7) 0.41766(15) 0.35596(9) 0.0188(4) Uani 1 1 d . U . . .
C125 C 0.60510(7) 0.30271(16) 0.38286(9) 0.0179(4) Uani 1 1 d . U . . .
C126 C 0.60789(8) 0.05380(16) 0.37073(9) 0.0207(4) Uani 1 1 d . U . . .
C127 C 0.60800(8) -0.00323(15) 0.32968(10) 0.0204(4) Uani 1 1 d . U . . .
C128 C 0.65022(8) -0.04203(16) 0.27636(10) 0.0222(4) Uani 1 1 d . U . . .
C129 C 0.68917(8) 0.03840(17) 0.22363(10) 0.0225(4) Uani 1 1 d . U . . .
C130 C 0.73046(8) 0.18733(18) 0.22496(10) 0.0239(4) Uani 1 1 d . U . . .
C131 C 0.76124(8) 0.06305(17) 0.39600(10) 0.0244(4) Uani 1 1 d . U . . .
C132 C 0.78544(7) 0.13260(18) 0.38030(10) 0.0246(4) Uani 1 1 d . U . . .
C133 C 0.78495(7) 0.22874(18) 0.39758(10) 0.0247(4) Uani 1 1 d . U . . .
C134 C 0.75986(8) 0.25189(18) 0.42905(9) 0.0240(4) Uani 1 1 d . U . . .
C135 C 0.73438(8) 0.17940(18) 0.44506(9) 0.0241(4) Uani 1 1 d . U . . .
C136 C 0.73534(8) 0.08733(18) 0.42933(9) 0.0243(4) Uani 1 1 d . U . . .
C137 C 0.73510(8) -0.00745(17) 0.35942(10) 0.0244(4) Uani 1 1 d . U . . .
C138 C 0.78446(7) 0.13438(18) 0.32770(10) 0.0243(4) Uani 1 1 d . U . . .
C139 C 0.78368(7) 0.29014(17) 0.35508(10) 0.0242(4) Uani 1 1 d . U . . .
C140 C 0.73244(8) 0.33771(17) 0.41977(9) 0.0229(4) Uani 1 1 d . U . . .
C141 C 0.69125(8) 0.22056(18) 0.44593(9) 0.0225(4) Uani 1 1 d . U . . .
C142 C 0.69261(8) 0.03154(17) 0.41290(10) 0.0237(4) Uani 1 1 d . U . . .
C143 C 0.69264(8) -0.02680(16) 0.36989(10) 0.0234(4) Uani 1 1 d . U . . .
C144 C 0.73411(8) -0.00531(17) 0.30879(10) 0.0240(4) Uani 1 1 d . U . . .
C145 C 0.75926(8) 0.06717(17) 0.29243(10) 0.0241(4) Uani 1 1 d . U . . .
C146 C 0.78335(7) 0.23164(18) 0.31191(10) 0.0243(4) Uani 1 1 d . U . . .
C147 C 0.75718(7) 0.37231(17) 0.34602(10) 0.0234(4) Uani 1 1 d . U . . .
C148 C 0.73097(8) 0.39644(16) 0.37906(10) 0.0232(4) Uani 1 1 d . U . . .
C149 C 0.68989(8) 0.31742(17) 0.42972(9) 0.0219(4) Uani 1 1 d . U . . .
C150 C 0.54776(7) 0.26458(15) 0.29463(8) 0.0160(4) Uani 1 1 d . U . . .
C151 C 0.65045(8) 0.16790(17) 0.43011(9) 0.0221(4) Uani 1 1 d . U . . .
C152 C 0.60666(8) 0.20973(17) 0.39853(9) 0.0195(4) Uani 1 1 d . U . . .
C153 C 0.65114(8) -0.04359(16) 0.32900(10) 0.0218(4) Uani 1 1 d . U . . .
C154 C 0.69073(8) -0.02324(16) 0.26618(10) 0.0222(4) Uani 1 1 d . U . . .
C155 C 0.73181(8) 0.09408(17) 0.23996(10) 0.0230(4) Uani 1 1 d . U . . .
C156 C 0.75685(8) 0.25770(17) 0.26186(10) 0.0234(4) Uani 1 1 d . U . . .
C157 C 0.72927(8) 0.39892(16) 0.29357(10) 0.0226(4) Uani 1 1 d . U . . .
C158 C 0.68714(8) 0.43839(16) 0.34660(10) 0.0211(4) Uani 1 1 d . U . . .
C159 C 0.64762(8) 0.35671(16) 0.39808(9) 0.0194(4) Uani 1 1 d . U . . .
C160 C 0.65125(8) 0.07136(17) 0.41327(9) 0.0224(4) Uani 1 1 d . U . . .
P P 0.49680(2) 0.43433(4) 0.11854(2) 0.01736(12) Uani 1 1 d . U . . .
C201 C 0.43992(7) 0.47127(16) 0.07341(9) 0.0198(4) Uani 1 1 d . U . . .
C202 C 0.41645(8) 0.54157(17) 0.09005(10) 0.0238(5) Uani 1 1 d . U . . .
H202 H 0.4303 0.5677 0.1235 0.029 Uiso 1 1 calc R U . . .
C203 C 0.37297(8) 0.57328(18) 0.05785(11) 0.0284(5) Uani 1 1 d . U . . .
H203 H 0.3574 0.6211 0.0693 0.034 Uiso 1 1 calc R U . . .
C204 C 0.35252(8) 0.5349(2) 0.00912(11) 0.0311(5) Uani 1 1 d . U . . .
H204 H 0.3229 0.5563 -0.0128 0.037 Uiso 1 1 calc R U . . .
C205 C 0.37538(9) 0.4651(2) -0.00762(10) 0.0312(5) Uani 1 1 d . U . . .
H205 H 0.3613 0.4387 -0.0410 0.037 Uiso 1 1 calc R U . . .
C206 C 0.41893(8) 0.43354(18) 0.02438(9) 0.0253(5) Uani 1 1 d . U . . .
H206 H 0.4344 0.3859 0.0126 0.030 Uiso 1 1 calc R U . . .
C207 C 0.51883(8) 0.35168(17) 0.08181(9) 0.0208(4) Uani 1 1 d . U . . .
C208 C 0.50200(8) 0.25971(18) 0.07636(10) 0.0249(5) Uani 1 1 d . U . . .
H208 H 0.4777 0.2437 0.0885 0.030 Uiso 1 1 calc R U . . .
C209 C 0.52053(9) 0.19121(19) 0.05324(10) 0.0302(5) Uani 1 1 d . U . . .
H209 H 0.5087 0.1291 0.0496 0.036 Uiso 1 1 calc R U . . .
C210 C 0.55632(10) 0.2139(2) 0.03555(11) 0.0328(5) Uani 1 1 d . U . . .
H210 H 0.5689 0.1673 0.0197 0.039 Uiso 1 1 calc R U . . .
C211 C 0.57370(10) 0.3046(2) 0.04101(11) 0.0329(6) Uani 1 1 d . U . . .
H211 H 0.5983 0.3198 0.0291 0.039 Uiso 1 1 calc R U . . .
C212 C 0.55518(9) 0.37359(19) 0.06392(10) 0.0269(5) Uani 1 1 d . U . . .
H212 H 0.5672 0.4356 0.0675 0.032 Uiso 1 1 calc R U . . .
C213 C 0.53089(7) 0.54060(16) 0.11970(9) 0.0201(4) Uani 1 1 d . U . . .
C214 C 0.56955(8) 0.56142(17) 0.16311(10) 0.0218(4) Uani 1 1 d . U . . .
H214 H 0.5760 0.5247 0.1934 0.026 Uiso 1 1 calc R U . . .
C215 C 0.59904(8) 0.63598(17) 0.16253(11) 0.0261(5) Uani 1 1 d . U . . .
H215 H 0.6257 0.6487 0.1921 0.031 Uiso 1 1 calc R U . . .
C216 C 0.58941(8) 0.69136(18) 0.11874(11) 0.0271(5) Uani 1 1 d . U . . .
H216 H 0.6097 0.7410 0.1180 0.033 Uiso 1 1 calc R U . . .
C217 C 0.54978(9) 0.67362(18) 0.07588(10) 0.0272(5) Uani 1 1 d . U . . .
H217 H 0.5425 0.7128 0.0464 0.033 Uiso 1 1 calc R U . . .
C218 C 0.52076(8) 0.59848(17) 0.07610(10) 0.0239(5) Uani 1 1 d . U . . .
H218 H 0.4940 0.5864 0.0466 0.029 Uiso 1 1 calc R U . . .
N N 0.0000 0.26584(19) 0.2500 0.0221(5) Uani 1 2 d S TU P . .
C301 C -0.00293(9) 0.32960(17) 0.20519(10) 0.0256(5) Uani 1 1 d . U . . .
H30A H 0.0262 0.3663 0.2145 0.031 Uiso 1 1 calc R U . . .
H30B H -0.0287 0.3745 0.2002 0.031 Uiso 1 1 calc R U . . .
C302 C -0.01058(10) 0.28015(19) 0.15385(10) 0.0301(5) Uani 1 1 d . U . . .
H30C H 0.0189 0.2506 0.1549 0.036 Uiso 1 1 calc R U . A 1
H30D H -0.0340 0.2300 0.1489 0.036 Uiso 1 1 calc R U . A 1
C303 C -0.02698(13) 0.3478(2) 0.10865(13) 0.0355(9) Uani 0.858(8) 1 d . U P B 1
H30E H -0.0315 0.3127 0.0765 0.043 Uiso 0.858(8) 1 calc R U P B 1
H30F H -0.0575 0.3737 0.1064 0.043 Uiso 0.858(8) 1 calc R U P B 1
C304 C 0.0060(2) 0.4278(4) 0.11235(19) 0.0604(14) Uani 0.858(8) 1 d . U P B 1
H30G H 0.0075 0.4679 0.1416 0.091 Uiso 0.858(8) 1 calc R U P B 1
H30H H -0.0051 0.4647 0.0805 0.091 Uiso 0.858(8) 1 calc R U P B 1
H30I H 0.0370 0.4030 0.1173 0.091 Uiso 0.858(8) 1 calc R U P B 1
C313 C 0.0105(9) 0.3535(16) 0.1200(9) 0.042(6) Uani 0.142(8) 1 d . U P B 2
H31A H 0.0418 0.3750 0.1418 0.050 Uiso 0.142(8) 1 calc R U P B 2
H31B H 0.0133 0.3199 0.0899 0.050 Uiso 0.142(8) 1 calc R U P B 2
C314 C -0.0214(18) 0.438(3) 0.1014(18) 0.085(11) Uani 0.142(8) 1 d . U P B 2
H31C H -0.0086 0.4796 0.0817 0.127 Uiso 0.142(8) 1 calc R U P B 2
H31D H -0.0238 0.4714 0.1312 0.127 Uiso 0.142(8) 1 calc R U P B 2
H31E H -0.0523 0.4165 0.0794 0.127 Uiso 0.142(8) 1 calc R U P B 2
C305 C -0.04207(8) 0.20047(17) 0.23679(10) 0.0253(5) Uani 1 1 d . U . . .
H30J H -0.0398 0.1541 0.2112 0.030 Uiso 1 1 calc R U . . .
H30K H -0.0401 0.1655 0.2683 0.030 Uiso 1 1 calc R U . . .
C306 C -0.08982(9) 0.24639(17) 0.21542(11) 0.0278(5) Uani 1 1 d . U . . .
H30L H -0.0911 0.2894 0.1869 0.033 Uiso 1 1 calc R U . . .
H30M H -0.0957 0.2832 0.2428 0.033 Uiso 1 1 calc R U . . .
C307 C -0.12691(9) 0.16957(18) 0.19559(11) 0.0281(5) Uani 1 1 d . U . . .
H30N H -0.1205 0.1331 0.1685 0.034 Uiso 1 1 calc R U . . .
H30O H -0.1247 0.1263 0.2243 0.034 Uiso 1 1 calc R U . . .
C308 C -0.17603(10) 0.2083(2) 0.17373(14) 0.0395(7) Uani 1 1 d . U . . .
H30P H -0.1827 0.2445 0.2004 0.059 Uiso 1 1 calc R U . . .
H30Q H -0.1982 0.1563 0.1625 0.059 Uiso 1 1 calc R U . . .
H30R H -0.1789 0.2489 0.1443 0.059 Uiso 1 1 calc R U . . .
C401 C 0.59726(16) 0.8971(3) 0.02998(18) 0.0721(12) Uani 1 1 d . U . . .
H40A H 0.5816 0.9200 -0.0052 0.108 Uiso 1 1 calc R U . . .
H40B H 0.5740 0.8760 0.0443 0.108 Uiso 1 1 calc R U . . .
H40C H 0.6177 0.8447 0.0294 0.108 Uiso 1 1 calc R U . . .
C402 C 0.62544(13) 0.9741(3) 0.06245(15) 0.0540(8) Uani 1 1 d . U . . .
H40D H 0.6448 0.9479 0.0963 0.065 Uiso 1 1 calc R U . . .
H40E H 0.6041 1.0207 0.0687 0.065 Uiso 1 1 calc R U . . .
C403 C 0.65660(12) 1.0235(3) 0.03931(14) 0.0547(8) Uani 1 1 d . U . . .
H40F H 0.6783 0.9768 0.0340 0.066 Uiso 1 1 calc R U . . .
H40G H 0.6372 1.0473 0.0050 0.066 Uiso 1 1 calc R U . . .
C404 C 0.68452(15) 1.1032(3) 0.06971(17) 0.0664(10) Uani 1 1 d . U . . .
H40H H 0.7038 1.0808 0.1045 0.080 Uiso 1 1 calc R U . C 1
H40I H 0.6633 1.1521 0.0738 0.080 Uiso 1 1 calc R U . C 1
C405 C 0.7162(4) 1.1458(11) 0.0432(6) 0.082(4) Uani 0.515(9) 1 d . U P D 1
H40J H 0.7363 1.1942 0.0659 0.098 Uiso 0.515(9) 1 calc R U P D 1
H40K H 0.7366 1.0963 0.0378 0.098 Uiso 0.515(9) 1 calc R U P D 1
C406 C 0.6880(4) 1.1893(8) -0.0082(5) 0.098(4) Uani 0.515(9) 1 d . U P D 1
H40L H 0.6655 1.1435 -0.0291 0.147 Uiso 0.515(9) 1 calc R U P D 1
H40M H 0.7088 1.2081 -0.0264 0.147 Uiso 0.515(9) 1 calc R U P D 1
H40N H 0.6715 1.2445 -0.0025 0.147 Uiso 0.515(9) 1 calc R U P D 1
C407 C 0.7092(5) 1.1867(10) 0.0515(7) 0.075(3) Uani 0.485(9) 1 d . U P D 2
H40O H 0.7251 1.2303 0.0800 0.090 Uiso 0.485(9) 1 calc R U P D 2
H40P H 0.6872 1.2220 0.0223 0.090 Uiso 0.485(9) 1 calc R U P D 2
C408 C 0.7466(3) 1.1247(7) 0.0337(4) 0.066(3) Uani 0.485(9) 1 d . U P D 2
H40Q H 0.7695 1.0957 0.0642 0.100 Uiso 0.485(9) 1 calc R U P D 2
H40R H 0.7625 1.1660 0.0170 0.100 Uiso 0.485(9) 1 calc R U P D 2
H40S H 0.7299 1.0758 0.0095 0.100 Uiso 0.485(9) 1 calc R U P D 2
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C102 Co C150 83.72(8) . 2_655
C102 Co C115 124.92(8) . 2_655
C150 Co C115 41.20(8) 2_655 2_655
C102 Co C101 40.93(8) . .
C150 Co C101 124.63(8) 2_655 .
C115 Co C101 165.81(8) 2_655 .
C102 Co P 133.44(6) . .
C150 Co P 133.79(6) 2_655 .
C115 Co P 96.55(6) 2_655 .
C101 Co P 96.89(6) . .
C102 Co Cl 97.36(6) . .
C150 Co Cl 97.84(6) 2_655 .
C115 Co Cl 91.74(6) 2_655 .
C101 Co Cl 89.91(6) . .
P Co Cl 101.93(2) . .
Co Cl Co 86.50(3) 2_655 .
C102 C101 C106 117.93(19) . .
C102 C101 C107 117.03(19) . .
C106 C101 C107 104.77(18) . .
C102 C101 Co 66.16(11) . .
C106 C101 Co 123.17(15) . .
C107 C101 Co 123.84(15) . .
C101 C102 C103 117.44(18) . .
C101 C102 C150 120.41(18) . .
C103 C102 C150 106.06(18) . .
C101 C102 Co 72.91(12) . .
C103 C102 Co 121.15(15) . .
C150 C102 Co 116.78(14) . .
C104 C103 C109 119.93(19) . .
C104 C103 C102 122.6(2) . .
C109 C103 C102 109.47(19) . .
C103 C104 C110 119.4(2) . .
C103 C104 C105 119.1(2) . .
C110 C104 C105 108.41(19) . .
C106 C105 C111 120.4(2) . .
C106 C105 C104 119.8(2) . .
C111 C105 C104 107.6(2) . .
C105 C106 C112 119.3(2) . .
C105 C106 C101 122.4(2) . .
C112 C106 C101 109.14(19) . .
C114 C107 C113 119.27(19) . .
C114 C107 C101 122.60(19) . .
C113 C107 C101 108.98(19) . .
C116 C108 C126 119.8(2) . .
C116 C108 C152 119.3(2) . .
C126 C108 C152 107.85(19) . .
C117 C109 C103 120.7(2) . .
C117 C109 C116 120.9(2) . .
C103 C109 C116 108.43(19) . .
C118 C110 C104 120.9(2) . .
C118 C110 C119 120.0(2) . .
C104 C110 C119 107.7(2) . .
C120 C111 C105 120.3(2) . .
C120 C111 C119 119.9(2) . .
C105 C111 C119 108.0(2) . .
C121 C112 C106 120.9(2) . .
C121 C112 C113 120.0(2) . .
C106 C112 C113 108.15(19) . .
C123 C113 C107 121.4(2) . .
C123 C113 C112 120.3(2) . .
C107 C113 C112 108.32(19) . .
C107 C114 C124 119.37(19) . .
C107 C114 C115 122.03(19) . .
C124 C114 C115 109.03(19) . .
C150 C115 C125 117.67(19) . .
C150 C115 C114 117.16(19) . .
C125 C115 C114 104.55(18) . .
C150 C115 Co 67.29(11) . 2_655
C125 C115 Co 124.43(15) . 2_655
C114 C115 Co 122.22(15) . 2_655
C108 C116 C109 119.7(2) . .
C108 C116 C150 123.1(2) . .
C109 C116 C150 109.19(19) . .
C109 C117 C118 119.6(2) . .
C109 C117 C127 119.3(2) . .
C118 C117 C127 108.74(19) . .
C110 C118 C117 119.4(2) . .
C110 C118 C128 120.2(2) . .
C117 C118 C128 107.3(2) . .
C129 C119 C110 119.7(2) . .
C129 C119 C111 120.0(2) . .
C110 C119 C111 108.19(19) . .
C111 C120 C121 119.5(2) . .
C111 C120 C130 120.0(2) . .
C121 C120 C130 107.9(2) . .
C112 C121 C120 119.7(2) . .
C112 C121 C122 120.0(2) . .
C120 C121 C122 108.1(2) . .
C157 C122 C121 119.9(2) . .
C157 C122 C156 119.7(2) . .
C121 C122 C156 108.2(2) . .
C113 C123 C158 119.3(2) . .
C113 C123 C157 119.3(2) . .
C158 C123 C157 108.5(2) . .
C158 C124 C114 121.4(2) . .
C158 C124 C159 120.1(2) . .
C114 C124 C159 108.24(19) . .
C152 C125 C159 119.3(2) . .
C152 C125 C115 122.6(2) . .
C159 C125 C115 109.04(19) . .
C127 C126 C108 120.8(2) . .
C127 C126 C160 119.6(2) . .
C108 C126 C160 108.1(2) . .
C126 C127 C153 120.3(2) . .
C126 C127 C117 119.5(2) . .
C153 C127 C117 107.5(2) . .
C154 C128 C153 120.2(2) . .
C154 C128 C118 119.7(2) . .
C153 C128 C118 108.2(2) . .
C119 C129 C154 120.2(2) . .
C119 C129 C155 119.9(2) . .
C154 C129 C155 107.9(2) . .
C155 C130 C120 120.3(2) . .
C155 C130 C156 119.9(2) . .
C120 C130 C156 108.1(2) . .
C132 C131 C137 119.9(2) . .
C132 C131 C136 119.8(2) . .
C137 C131 C136 108.4(2) . .
C131 C132 C138 120.1(2) . .
C131 C132 C133 119.9(2) . .
C138 C132 C133 108.4(2) . .
C134 C133 C132 120.2(2) . .
C134 C133 C139 120.0(2) . .
C132 C133 C139 107.5(2) . .
C133 C134 C140 120.2(2) . .
C133 C134 C135 119.8(2) . .
C140 C134 C135 108.1(2) . .
C136 C135 C134 120.2(2) . .
C136 C135 C141 120.4(2) . .
C134 C135 C141 107.9(2) . .
C135 C136 C131 120.1(2) . .
C135 C136 C142 119.8(2) . .
C131 C136 C142 107.7(2) . .
C144 C137 C131 119.9(2) . .
C144 C137 C143 120.0(2) . .
C131 C137 C143 107.8(2) . .
C145 C138 C132 120.2(2) . .
C145 C138 C146 119.9(2) . .
C132 C138 C146 108.1(2) . .
C147 C139 C146 119.8(2) . .
C147 C139 C133 119.8(2) . .
C146 C139 C133 108.1(2) . .
C148 C140 C134 120.0(2) . .
C148 C140 C149 119.8(2) . .
C134 C140 C149 107.5(2) . .
C151 C141 C149 119.5(2) . .
C151 C141 C135 120.0(2) . .
C149 C141 C135 107.8(2) . .
C160 C142 C143 120.2(2) . .
C160 C142 C136 119.7(2) . .
C143 C142 C136 107.9(2) . .
C153 C143 C142 120.0(2) . .
C153 C143 C137 119.7(2) . .
C142 C143 C137 108.3(2) . .
C137 C144 C145 120.2(2) . .
C137 C144 C154 120.1(2) . .
C145 C144 C154 107.9(2) . .
C138 C145 C155 120.3(2) . .
C138 C145 C144 119.7(2) . .
C155 C145 C144 108.3(2) . .
C156 C146 C138 120.0(2) . .
C156 C146 C139 119.9(2) . .
C138 C146 C139 107.9(2) . .
C139 C147 C157 120.0(2) . .
C139 C147 C148 120.0(2) . .
C157 C147 C148 107.7(2) . .
C140 C148 C147 119.9(2) . .
C140 C148 C158 120.4(2) . .
C147 C148 C158 107.7(2) . .
C159 C149 C141 119.6(2) . .
C159 C149 C140 119.8(2) . .
C141 C149 C140 108.6(2) . .
C115 C150 C116 117.28(19) . .
C115 C150 C102 120.20(18) . .
C116 C150 C102 106.60(18) . .
C115 C150 Co 71.51(12) . 2_655
C116 C150 Co 122.85(15) . 2_655
C102 C150 Co 115.81(14) . 2_655
C141 C151 C152 120.6(2) . .
C141 C151 C160 119.7(2) . .
C152 C151 C160 108.2(2) . .
C125 C152 C151 120.2(2) . .
C125 C152 C108 119.3(2) . .
C151 C152 C108 107.9(2) . .
C143 C153 C128 120.2(2) . .
C143 C153 C127 119.9(2) . .
C128 C153 C127 108.2(2) . .
C128 C154 C129 120.1(2) . .
C128 C154 C144 119.7(2) . .
C129 C154 C144 108.0(2) . .
C130 C155 C145 119.9(2) . .
C130 C155 C129 119.9(2) . .
C145 C155 C129 107.9(2) . .
C146 C156 C122 120.4(2) . .
C146 C156 C130 120.1(2) . .
C122 C156 C130 107.6(2) . .
C122 C157 C147 120.1(2) . .
C122 C157 C123 120.5(2) . .
C147 C157 C123 107.8(2) . .
C124 C158 C123 119.3(2) . .
C124 C158 C148 119.6(2) . .
C123 C158 C148 108.3(2) . .
C149 C159 C124 120.3(2) . .
C149 C159 C125 120.8(2) . .
C124 C159 C125 108.51(19) . .
C142 C160 C126 120.0(2) . .
C142 C160 C151 120.4(2) . .
C126 C160 C151 107.9(2) . .
C201 P C207 104.82(11) . .
C201 P C213 100.12(10) . .
C207 P C213 102.75(11) . .
C201 P Co 117.73(7) . .
C207 P Co 104.05(8) . .
C213 P Co 125.02(8) . .
C206 C201 C202 118.8(2) . .
C206 C201 P 123.93(19) . .
C202 C201 P 117.26(18) . .
C203 C202 C201 120.6(2) . .
C204 C203 C202 119.9(2) . .
C203 C204 C205 119.9(2) . .
C204 C205 C206 120.3(2) . .
C201 C206 C205 120.5(2) . .
C208 C207 C212 118.6(2) . .
C208 C207 P 117.90(18) . .
C212 C207 P 123.09(19) . .
C209 C208 C207 120.8(2) . .
C210 C209 C208 120.0(2) . .
C211 C210 C209 120.0(2) . .
C210 C211 C212 120.3(2) . .
C211 C212 C207 120.3(2) . .
C214 C213 C218 118.7(2) . .
C214 C213 P 119.92(18) . .
C218 C213 P 121.18(18) . .
C213 C214 C215 120.7(2) . .
C216 C215 C214 120.1(2) . .
C215 C216 C217 119.7(2) . .
C216 C217 C218 120.3(2) . .
C217 C218 C213 120.4(2) . .
C301 N C301 106.3(2) 2 .
C301 N C305 111.30(14) 2 .
C301 N C305 111.59(14) . .
C301 N C305 111.59(14) 2 2
C301 N C305 111.29(14) . 2
C305 N C305 104.9(2) . 2
N C301 C302 115.5(2) . .
C303 C302 C301 111.8(2) . .
C301 C302 C313 105.6(8) . .
C304 C303 C302 113.9(3) . .
C314 C313 C302 111(2) . .
C306 C305 N 116.61(19) . .
C305 C306 C307 108.9(2) . .
C308 C307 C306 113.0(2) . .
C401 C402 C403 114.2(4) . .
C404 C403 C402 116.2(3) . .
C403 C404 C405 111.5(7) . .
C403 C404 C407 129.5(8) . .
C406 C405 C404 111.2(9) . .
C404 C407 C408 98.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co C102 2.033(2) .
Co C150 2.047(2) 2_655
Co C115 2.105(2) 2_655
Co C101 2.125(2) .
Co P 2.2827(6) .
Co Cl 2.4253(6) .
Cl Co 2.4252(6) 2_655
C101 C102 1.456(3) .
C101 C106 1.483(3) .
C101 C107 1.492(3) .
C102 C103 1.481(3) .
C102 C150 1.515(3) .
C103 C104 1.400(3) .
C103 C109 1.443(3) .
C104 C110 1.453(3) .
C104 C105 1.462(3) .
C105 C106 1.388(3) .
C105 C111 1.457(3) .
C106 C112 1.449(3) .
C107 C114 1.391(3) .
C107 C113 1.445(3) .
C108 C116 1.389(3) .
C108 C126 1.454(3) .
C108 C152 1.466(3) .
C109 C117 1.406(3) .
C109 C116 1.449(3) .
C110 C118 1.399(3) .
C110 C119 1.457(3) .
C111 C120 1.396(3) .
C111 C119 1.459(3) .
C112 C121 1.400(3) .
C112 C113 1.451(3) .
C113 C123 1.405(3) .
C114 C124 1.444(3) .
C114 C115 1.494(3) .
C115 C150 1.462(3) .
C115 C125 1.484(3) .
C115 Co 2.105(2) 2_655
C116 C150 1.476(3) .
C117 C118 1.450(3) .
C117 C127 1.453(3) .
C118 C128 1.459(3) .
C119 C129 1.398(3) .
C120 C121 1.453(3) .
C120 C130 1.458(3) .
C121 C122 1.455(3) .
C122 C157 1.395(4) .
C122 C156 1.456(3) .
C123 C158 1.433(4) .
C123 C157 1.456(3) .
C124 C158 1.404(3) .
C124 C159 1.444(3) .
C125 C152 1.392(3) .
C125 C159 1.447(3) .
C126 C127 1.400(3) .
C126 C160 1.458(3) .
C127 C153 1.453(3) .
C128 C154 1.397(3) .
C128 C153 1.450(4) .
C129 C154 1.459(4) .
C129 C155 1.462(3) .
C130 C155 1.391(4) .
C130 C156 1.459(4) .
C131 C132 1.399(4) .
C131 C137 1.454(4) .
C131 C136 1.458(4) .
C132 C138 1.448(4) .
C132 C133 1.456(4) .
C133 C134 1.393(4) .
C133 C139 1.458(4) .
C134 C140 1.458(3) .
C134 C135 1.458(4) .
C135 C136 1.388(4) .
C135 C141 1.458(3) .
C136 C142 1.465(3) .
C137 C144 1.394(4) .
C137 C143 1.460(3) .
C138 C145 1.394(4) .
C138 C146 1.453(4) .
C139 C147 1.400(3) .
C139 C146 1.457(4) .
C140 C148 1.394(4) .
C140 C149 1.458(3) .
C141 C151 1.394(3) .
C141 C149 1.450(3) .
C142 C160 1.396(3) .
C142 C143 1.455(4) .
C143 C153 1.397(3) .
C144 C145 1.456(4) .
C144 C154 1.460(3) .
C145 C155 1.453(4) .
C146 C156 1.390(4) .
C147 C157 1.455(3) .
C147 C148 1.459(4) .
C148 C158 1.460(3) .
C149 C159 1.404(3) .
C150 Co 2.047(2) 2_655
C151 C152 1.451(3) .
C151 C160 1.458(3) .
P C201 1.834(2) .
P C207 1.837(2) .
P C213 1.838(2) .
C201 C206 1.392(3) .
C201 C202 1.405(3) .
C202 C203 1.396(3) .
C203 C204 1.387(4) .
C204 C205 1.390(4) .
C205 C206 1.395(3) .
C207 C208 1.400(3) .
C207 C212 1.408(3) .
C208 C209 1.396(4) .
C209 C210 1.391(4) .
C210 C211 1.389(4) .
C211 C212 1.397(4) .
C213 C214 1.394(3) .
C213 C218 1.406(3) .
C214 C215 1.402(3) .
C215 C216 1.391(4) .
C216 C217 1.393(4) .
C217 C218 1.397(3) .
N C301 1.517(3) 2
N C301 1.517(3) .
N C305 1.531(3) .
N C305 1.531(3) 2
C301 C302 1.531(4) .
C302 C303 1.521(4) .
C302 C313 1.68(2) .
C303 C304 1.507(6) .
C313 C314 1.52(4) .
C305 C306 1.525(3) .
C306 C307 1.538(3) .
C307 C308 1.520(4) .
C401 C402 1.490(6) .
C402 C403 1.503(5) .
C403 C404 1.494(6) .
C404 C405 1.538(14) .
C404 C407 1.589(14) .
C405 C406 1.518(19) .
C407 C408 1.656(16) .
