#------------------------------------------------------------------------------
#$Date: 2017-01-06 07:45:51 +0200 (Fri, 06 Jan 2017) $
#$Revision: 189940 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/53/4125330.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_4125330
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
_audit_creation_date
;
'Fri Nov 18 17:11:18 2016'
;
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.0630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.8484(14)
_cell_length_b                   14.3774(7)
_cell_length_c                   27.9871(13)
_cell_measurement_reflns_used    18079
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.39
_cell_volume                     11583.5(9)
_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      300(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_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  0.0523
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       41
_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       -38
_diffrn_reflns_number            70928
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         29.395
_diffrn_reflns_theta_min         2.435
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_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    1.453
_exptl_crystal_description       prism
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         15086
_refine_ls_number_restraints     615
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0521
_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)+(0.0698P)²+7.0251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9556
_reflns_number_total             15086
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b09890_si_002.cif
_cod_data_source_block           CoPh3PC602Cl_TBA_300K
_cod_depositor_comments
'Adding full bibliography for 4125329--4125330.cif.'
_cod_database_code               4125330
_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   0.848
_shelx_estimated_absorpt_t_max   0.913
_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 0.49776(2) 0.35237(2) 0.19013(2) 0.03110(9) Uani 1 1 d . U . . .
Cl Cl 0.5000 0.47624(5) 0.2500 0.03453(17) Uani 1 2 d S TU P . .
C101 C 0.57134(7) 0.33996(16) 0.22318(8) 0.0333(4) Uani 1 1 d . U . . .
C102 C 0.54666(7) 0.26805(15) 0.23966(8) 0.0310(4) Uani 1 1 d . U . . .
C103 C 0.55256(7) 0.17130(16) 0.22621(9) 0.0337(4) Uani 1 1 d . U . . .
C104 C 0.57635(8) 0.14768(17) 0.19398(9) 0.0385(5) Uani 1 1 d . U . . .
C105 C 0.60123(8) 0.21960(19) 0.17760(9) 0.0411(5) Uani 1 1 d . U . . .
C106 C 0.60036(8) 0.30983(18) 0.19374(9) 0.0375(5) Uani 1 1 d . U . . .
C107 C 0.60136(7) 0.40322(15) 0.26277(9) 0.0343(4) Uani 1 1 d . U . . .
C108 C 0.58156(8) 0.14247(17) 0.36042(9) 0.0396(5) Uani 1 1 d . U . . .
C109 C 0.55525(7) 0.11186(16) 0.26837(9) 0.0358(4) Uani 1 1 d . U . . .
C110 C 0.60363(8) 0.06349(18) 0.20356(10) 0.0445(5) Uani 1 1 d . U . . .
C111 C 0.64389(9) 0.1789(2) 0.17697(10) 0.0467(5) Uani 1 1 d . U . . .
C112 C 0.64273(8) 0.36363(18) 0.21055(10) 0.0419(5) Uani 1 1 d . U . . .
C113 C 0.64340(8) 0.42063(17) 0.25308(10) 0.0407(5) Uani 1 1 d . U . . .
C114 C 0.60312(7) 0.40203(15) 0.31329(9) 0.0343(4) Uani 1 1 d . U . . .
C115 C 0.57466(7) 0.33661(16) 0.33049(9) 0.0335(4) Uani 1 1 d . U . . .
C116 C 0.55524(7) 0.16893(16) 0.31055(9) 0.0336(4) Uani 1 1 d . U . . .
C117 C 0.58081(8) 0.02894(16) 0.27688(10) 0.0428(5) Uani 1 1 d . U . . .
C118 C 0.60574(9) 0.00461(17) 0.24365(11) 0.0455(5) Uani 1 1 d . U . . .
C119 C 0.64558(9) 0.0829(2) 0.19273(10) 0.0490(5) Uani 1 1 d . U . . .
C120 C 0.68449(9) 0.2320(2) 0.19196(10) 0.0508(5) Uani 1 1 d . U . . .
C121 C 0.68389(9) 0.3258(2) 0.20885(11) 0.0482(5) Uani 1 1 d . U . . .
C122 C 0.72733(9) 0.3441(2) 0.25079(11) 0.0501(5) Uani 1 1 d . U . . .
C123 C 0.68538(8) 0.43937(17) 0.29300(11) 0.0452(5) Uani 1 1 d . U . . .
C124 C 0.64650(8) 0.41773(17) 0.35419(10) 0.0403(5) Uani 1 1 d . U . . .
C125 C 0.60628(8) 0.30382(17) 0.38125(9) 0.0369(5) Uani 1 1 d . U . . .
C126 C 0.60914(9) 0.05819(18) 0.36932(10) 0.0458(5) Uani 1 1 d . U . . .
C127 C 0.60853(9) 0.00198(17) 0.32871(11) 0.0460(5) Uani 1 1 d . U . . .
C128 C 0.64968(9) -0.03648(18) 0.27546(12) 0.0511(6) Uani 1 1 d . U . . .
C129 C 0.68763(9) 0.0426(2) 0.22284(11) 0.0522(6) Uani 1 1 d . U . . .
C130 C 0.72813(9) 0.1901(2) 0.22365(11) 0.0532(6) Uani 1 1 d . U . . .
C131 C 0.76112(9) 0.0678(2) 0.39320(11) 0.0539(6) Uani 1 1 d . U . . .
C132 C 0.78494(8) 0.1360(2) 0.37754(12) 0.0544(6) Uani 1 1 d . U . . .
C133 C 0.78458(8) 0.2313(2) 0.39441(11) 0.0535(5) Uani 1 1 d . U . . .
C134 C 0.76012(9) 0.2544(2) 0.42573(11) 0.0535(6) Uani 1 1 d . U . . .
C135 C 0.73531(9) 0.1833(2) 0.44208(10) 0.0532(6) Uani 1 1 d . U . . .
C136 C 0.73588(9) 0.0915(2) 0.42642(11) 0.0543(6) Uani 1 1 d . U . . .
C137 C 0.73476(9) -0.0019(2) 0.35718(12) 0.0552(6) Uani 1 1 d . U . . .
C138 C 0.78326(8) 0.1381(2) 0.32511(12) 0.0543(6) Uani 1 1 d . U . . .
C139 C 0.78280(8) 0.2918(2) 0.35225(12) 0.0542(6) Uani 1 1 d . U . . .
C140 C 0.73292(9) 0.3385(2) 0.41680(11) 0.0513(5) Uani 1 1 d . U . . .
C141 C 0.69256(9) 0.2237(2) 0.44317(9) 0.0495(5) Uani 1 1 d . U . . .
C142 C 0.69367(9) 0.0367(2) 0.41062(11) 0.0533(6) Uani 1 1 d . U . . .
C143 C 0.69298(9) -0.02129(18) 0.36761(12) 0.0531(6) Uani 1 1 d . U . . .
C144 C 0.73318(9) 0.0002(2) 0.30680(12) 0.0546(6) Uani 1 1 d . U . . .
C145 C 0.75788(9) 0.0713(2) 0.29042(12) 0.0533(6) Uani 1 1 d . U . . .
C146 C 0.78169(8) 0.2337(2) 0.30958(12) 0.0544(6) Uani 1 1 d . U . . .
C147 C 0.75626(8) 0.3728(2) 0.34348(12) 0.0520(6) Uani 1 1 d . U . . .
C148 C 0.73088(9) 0.39695(19) 0.37622(11) 0.0494(5) Uani 1 1 d . U . . .
C149 C 0.69110(9) 0.3187(2) 0.42729(9) 0.0479(5) Uani 1 1 d . U . . .
C150 C 0.54844(7) 0.26674(15) 0.29435(8) 0.0308(4) Uani 1 1 d . U . . .
C151 C 0.65218(9) 0.1708(2) 0.42782(9) 0.0476(5) Uani 1 1 d . U . . .
C152 C 0.60818(8) 0.21272(19) 0.39663(9) 0.0411(5) Uani 1 1 d . U . . .
C153 C 0.65149(9) -0.03794(17) 0.32768(12) 0.0510(5) Uani 1 1 d . U . . .
C154 C 0.68974(9) -0.01804(19) 0.26499(12) 0.0533(6) Uani 1 1 d . U . . .
C155 C 0.73016(9) 0.0981(2) 0.23883(12) 0.0539(6) Uani 1 1 d . U . . .
C156 C 0.75482(9) 0.2597(2) 0.25995(12) 0.0535(6) Uani 1 1 d . U . . .
C157 C 0.72804(9) 0.39878(19) 0.29168(11) 0.0497(5) Uani 1 1 d . U . . .
C158 C 0.68714(8) 0.43821(17) 0.34464(11) 0.0450(5) Uani 1 1 d . U . . .
C159 C 0.64860(8) 0.35779(18) 0.39602(9) 0.0414(5) Uani 1 1 d . U . . .
C160 C 0.65245(9) 0.0762(2) 0.41097(10) 0.0503(5) Uani 1 1 d . U . . .
P P 0.49516(2) 0.43384(5) 0.11895(2) 0.03773(15) Uani 1 1 d . U . . .
C201 C 0.43851(8) 0.47110(19) 0.07385(9) 0.0425(5) Uani 1 1 d . U . . .
C202 C 0.41546(10) 0.5403(2) 0.08978(12) 0.0561(7) Uani 1 1 d . U . . .
H202 H 0.4290 0.5658 0.1223 0.067 Uiso 1 1 calc R U . . .
C203 C 0.37202(11) 0.5723(2) 0.05721(14) 0.0717(8) Uani 1 1 d . U . . .
H203 H 0.3567 0.6190 0.0679 0.086 Uiso 1 1 calc R U . . .
C204 C 0.35225(11) 0.5340(3) 0.00938(14) 0.0788(9) Uani 1 1 d . U . . .
H204 H 0.3234 0.5547 -0.0124 0.095 Uiso 1 1 calc R U . . .
C205 C 0.37466(12) 0.4662(3) -0.00622(13) 0.0819(10) Uani 1 1 d . U . . .
H205 H 0.3611 0.4409 -0.0388 0.098 Uiso 1 1 calc R U . . .
C206 C 0.41735(10) 0.4343(2) 0.02567(11) 0.0627(8) Uani 1 1 d . U . . .
H206 H 0.4321 0.3872 0.0145 0.075 Uiso 1 1 calc R U . . .
C207 C 0.51586(9) 0.35094(19) 0.08261(9) 0.0444(5) Uani 1 1 d . U . . .
C208 C 0.49917(11) 0.2611(2) 0.07803(11) 0.0590(7) Uani 1 1 d . U . . .
H208 H 0.4762 0.2463 0.0911 0.071 Uiso 1 1 calc R U . . .
C209 C 0.51573(13) 0.1927(2) 0.05456(14) 0.0751(9) Uani 1 1 d . U . . .
H209 H 0.5037 0.1328 0.0515 0.090 Uiso 1 1 calc R U . . .
C210 C 0.54986(14) 0.2128(3) 0.03573(14) 0.0816(10) Uani 1 1 d . U . . .
H210 H 0.5609 0.1668 0.0198 0.098 Uiso 1 1 calc R U . . .
C211 C 0.56759(14) 0.3006(3) 0.04046(14) 0.0806(10) Uani 1 1 d . U . . .
H211 H 0.5910 0.3140 0.0279 0.097 Uiso 1 1 calc R U . . .
C212 C 0.55103(11) 0.3700(2) 0.06376(12) 0.0615(7) Uani 1 1 d . U . . .
H212 H 0.5635 0.4296 0.0668 0.074 Uiso 1 1 calc R U . . .
C213 C 0.52982(8) 0.53791(18) 0.11995(10) 0.0424(5) Uani 1 1 d . U . . .
C214 C 0.56813(9) 0.55790(19) 0.16298(11) 0.0498(6) Uani 1 1 d . U . . .
H214 H 0.5739 0.5230 0.1926 0.060 Uiso 1 1 calc R U . . .
C215 C 0.59817(10) 0.6294(2) 0.16256(13) 0.0632(8) Uani 1 1 d . U . . .
H215 H 0.6243 0.6413 0.1915 0.076 Uiso 1 1 calc R U . . .
C216 C 0.58931(11) 0.6829(2) 0.11923(14) 0.0662(8) Uani 1 1 d . U . . .
H216 H 0.6097 0.7303 0.1187 0.079 Uiso 1 1 calc R U . . .
C217 C 0.55047(12) 0.6661(2) 0.07688(12) 0.0636(8) Uani 1 1 d . U . . .
H217 H 0.5440 0.7035 0.0480 0.076 Uiso 1 1 calc R U . . .
C218 C 0.52082(11) 0.5935(2) 0.07686(11) 0.0555(7) Uani 1 1 d . U . . .
H218 H 0.4947 0.5820 0.0478 0.067 Uiso 1 1 calc R U . . .
N N 0.0000 0.2688(2) 0.2500 0.0560(7) Uani 1 2 d S TU P . .
C301 C -0.00248(12) 0.3317(2) 0.20631(13) 0.0670(8) Uani 1 1 d . U . . .
H30A H 0.0258 0.3683 0.2164 0.080 Uiso 1 1 calc R U . . .
H30B H -0.0282 0.3744 0.2007 0.080 Uiso 1 1 calc R U . . .
C302 C -0.00867(16) 0.2839(3) 0.15538(15) 0.0905(11) Uani 1 1 d . U . . .
H30C H 0.0211 0.2597 0.1568 0.109 Uiso 1 1 calc R U . A 1
H30D H -0.0296 0.2316 0.1509 0.109 Uiso 1 1 calc R U . A 1
C303 C -0.0274(6) 0.3468(6) 0.1098(3) 0.101(3) Uani 0.65(2) 1 d . U P B 1
H30E H -0.0302 0.3131 0.0789 0.122 Uiso 0.65(2) 1 calc R U P B 1
H30F H -0.0580 0.3691 0.1067 0.122 Uiso 0.65(2) 1 calc R U P B 1
C304 C 0.0041(8) 0.4248(11) 0.1165(8) 0.210(11) Uani 0.65(2) 1 d . U P B 1
H30G H -0.0076 0.4656 0.0875 0.316 Uiso 0.65(2) 1 calc R U P B 1
H30H H 0.0342 0.4022 0.1193 0.316 Uiso 0.65(2) 1 calc R U P B 1
H30I H 0.0065 0.4581 0.1471 0.316 Uiso 0.65(2) 1 calc R U P B 1
C313 C 0.0076(12) 0.3568(12) 0.1201(8) 0.105(6) Uani 0.35(2) 1 d . U P B 2
H31A H 0.0395 0.3737 0.1394 0.126 Uiso 0.35(2) 1 calc R U P B 2
H31B H 0.0076 0.3230 0.0901 0.126 Uiso 0.35(2) 1 calc R U P B 2
C314 C -0.0161(14) 0.436(2) 0.1037(12) 0.174(14) Uani 0.35(2) 1 d . U P B 2
H31C H -0.0020 0.4702 0.0837 0.261 Uiso 0.35(2) 1 calc R U P B 2
H31D H -0.0155 0.4725 0.1326 0.261 Uiso 0.35(2) 1 calc R U P B 2
H31E H -0.0477 0.4214 0.0831 0.261 Uiso 0.35(2) 1 calc R U P B 2
C305 C -0.04163(11) 0.2042(2) 0.23571(14) 0.0664(8) Uani 1 1 d . U . . .
H30J H -0.0397 0.1617 0.2096 0.080 Uiso 1 1 calc R U . . .
H30K H -0.0391 0.1673 0.2656 0.080 Uiso 1 1 calc R U . . .
C306 C -0.08911(11) 0.2490(2) 0.21625(15) 0.0729(9) Uani 1 1 d . U . . .
H30L H -0.0910 0.2930 0.1893 0.087 Uiso 1 1 calc R U . . .
H30M H -0.0942 0.2826 0.2439 0.087 Uiso 1 1 calc R U . . .
C307 C -0.12638(12) 0.1742(2) 0.19557(16) 0.0758(9) Uani 1 1 d . U . . .
H30N H -0.1213 0.1424 0.1675 0.091 Uiso 1 1 calc R U . . .
H30O H -0.1227 0.1288 0.2224 0.091 Uiso 1 1 calc R U . . .
C308 C -0.17455(14) 0.2093(3) 0.1774(2) 0.1163(17) Uani 1 1 d . U . . .
H30P H -0.1797 0.2431 0.2044 0.174 Uiso 1 1 calc R U . . .
H30Q H -0.1958 0.1579 0.1673 0.174 Uiso 1 1 calc R U . . .
H30R H -0.1795 0.2497 0.1486 0.174 Uiso 1 1 calc R U . . .
C1 C 0.6069(6) 0.8854(10) 0.0318(7) 0.156(6) Uani 0.406(9) 1 d D U P C 1
H1A H 0.5889 0.8517 0.0478 0.234 Uiso 0.406(9) 1 calc R U P C 1
H1B H 0.6318 0.8468 0.0305 0.234 Uiso 0.406(9) 1 calc R U P C 1
H1C H 0.5874 0.9025 -0.0023 0.234 Uiso 0.406(9) 1 calc R U P C 1
C2 C 0.6269(6) 0.9733(10) 0.0629(5) 0.148(5) Uani 0.406(9) 1 d D U P C 1
H2A H 0.6442 0.9581 0.0985 0.178 Uiso 0.406(9) 1 calc R U P C 1
H2B H 0.6024 1.0167 0.0613 0.178 Uiso 0.406(9) 1 calc R U P C 1
C3 C 0.6591(4) 1.0144(8) 0.0374(5) 0.124(4) Uani 0.406(9) 1 d D U P C 1
H3A H 0.6830 0.9702 0.0380 0.149 Uiso 0.406(9) 1 calc R U P C 1
H3B H 0.6417 1.0317 0.0022 0.149 Uiso 0.406(9) 1 calc R U P C 1
C4 C 0.6803(6) 1.1003(9) 0.0698(5) 0.166(6) Uani 0.406(9) 1 d D U P C 1
H4A H 0.6972 1.0830 0.1051 0.200 Uiso 0.406(9) 1 calc R U P C 1
H4B H 0.6564 1.1448 0.0688 0.200 Uiso 0.406(9) 1 calc R U P C 1
C5 C 0.7132(6) 1.1410(10) 0.0451(8) 0.202(8) Uani 0.406(9) 1 d D U P C 1
H5A H 0.7005 1.1332 0.0082 0.243 Uiso 0.406(9) 1 calc R U P C 1
H5B H 0.7434 1.1113 0.0585 0.243 Uiso 0.406(9) 1 calc R U P C 1
C6 C 0.7166(6) 1.2443(9) 0.0596(7) 0.195(8) Uani 0.406(9) 1 d D U P C 1
H6A H 0.7246 1.2797 0.0349 0.292 Uiso 0.406(9) 1 calc R U P C 1
H6B H 0.7401 1.2526 0.0929 0.292 Uiso 0.406(9) 1 calc R U P C 1
H6C H 0.6873 1.2654 0.0602 0.292 Uiso 0.406(9) 1 calc R U P C 1
C11 C 0.5946(9) 0.926(2) 0.0290(17) 0.166(8) Uiso 0.210(8) 1 d D U P D 2
H11A H 0.5942 0.8684 0.0461 0.249 Uiso 0.210(8) 1 calc R U P D 2
H11B H 0.5835 0.9161 -0.0073 0.249 Uiso 0.210(8) 1 calc R U P D 2
H11C H 0.5749 0.9704 0.0371 0.249 Uiso 0.210(8) 1 calc R U P D 2
C12 C 0.6444(7) 0.9638(17) 0.0470(13) 0.166(8) Uiso 0.210(8) 1 d D U P D 2
H12A H 0.6561 0.9759 0.0835 0.199 Uiso 0.210(8) 1 calc R U P D 2
H12B H 0.6650 0.9200 0.0394 0.199 Uiso 0.210(8) 1 calc R U P D 2
C13 C 0.6405(6) 1.0543(16) 0.0167(11) 0.166(8) Uiso 0.210(8) 1 d D U P D 2
H13A H 0.6205 1.0986 0.0250 0.199 Uiso 0.210(8) 1 calc R U P D 2
H13B H 0.6281 1.0423 -0.0199 0.199 Uiso 0.210(8) 1 calc R U P D 2
C14 C 0.6905(6) 1.0907(16) 0.0335(10) 0.166(8) Uiso 0.210(8) 1 d D U P D 2
H14A H 0.7102 1.0471 0.0244 0.199 Uiso 0.210(8) 1 calc R U P D 2
H14B H 0.7032 1.1010 0.0702 0.199 Uiso 0.210(8) 1 calc R U P D 2
C15 C 0.6862(9) 1.1825(14) 0.0043(9) 0.166(8) Uiso 0.210(8) 1 d D U P D 2
H15A H 0.6746 1.2316 0.0202 0.199 Uiso 0.210(8) 1 calc R U P D 2
H15B H 0.7161 1.2013 0.0032 0.199 Uiso 0.210(8) 1 calc R U P D 2
C16 C 0.6517(10) 1.161(2) -0.0496(8) 0.166(8) Uiso 0.210(8) 1 d D U P D 2
H16A H 0.6460 1.2166 -0.0701 0.249 Uiso 0.210(8) 1 calc R U P D 2
H16B H 0.6230 1.1394 -0.0474 0.249 Uiso 0.210(8) 1 calc R U P D 2
H16C H 0.6644 1.1141 -0.0651 0.249 Uiso 0.210(8) 1 calc R U P D 2
C21 C 0.5957(8) 0.9310(17) 0.0613(7) 0.235(12) Uani 0.385(10) 1 d D U P E 3
H21A H 0.5710 0.8902 0.0419 0.353 Uiso 0.385(10) 1 calc R U P E 3
H21B H 0.5837 0.9779 0.0775 0.353 Uiso 0.385(10) 1 calc R U P E 3
H21C H 0.6192 0.8958 0.0870 0.353 Uiso 0.385(10) 1 calc R U P E 3
C22 C 0.6170(7) 0.9772(12) 0.0255(6) 0.185(7) Uani 0.385(10) 1 d D U P E 3
H22A H 0.5941 1.0147 -0.0002 0.222 Uiso 0.385(10) 1 calc R U P E 3
H22B H 0.6292 0.9310 0.0084 0.222 Uiso 0.385(10) 1 calc R U P E 3
C23 C 0.6562(5) 1.0383(10) 0.0609(5) 0.157(6) Uani 0.385(10) 1 d D U P E 3
H23A H 0.6472 1.0660 0.0876 0.189 Uiso 0.385(10) 1 calc R U P E 3
H23B H 0.6843 1.0023 0.0767 0.189 Uiso 0.385(10) 1 calc R U P E 3
C24 C 0.6632(6) 1.1132(13) 0.0254(6) 0.229(9) Uani 0.385(10) 1 d D U P E 3
H24A H 0.6355 1.1510 0.0108 0.274 Uiso 0.385(10) 1 calc R U P E 3
H24B H 0.6708 1.0853 -0.0022 0.274 Uiso 0.385(10) 1 calc R U P E 3
C25 C 0.7039(7) 1.1718(14) 0.0601(8) 0.224(9) Uani 0.385(10) 1 d D U P E 3
H25A H 0.7184 1.1424 0.0932 0.268 Uiso 0.385(10) 1 calc R U P E 3
H25B H 0.6936 1.2336 0.0650 0.268 Uiso 0.385(10) 1 calc R U P E 3
C26 C 0.7377(8) 1.176(2) 0.0312(11) 0.308(14) Uani 0.385(10) 1 d D U P E 3
H26A H 0.7684 1.1902 0.0549 0.462 Uiso 0.385(10) 1 calc R U P E 3
H26B H 0.7280 1.2243 0.0056 0.462 Uiso 0.385(10) 1 calc R U P E 3
H26C H 0.7380 1.1176 0.0150 0.462 Uiso 0.385(10) 1 calc R U P E 3
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 84.23(9) . 2_655
C102 Co C115 125.01(9) . 2_655
C150 Co C115 40.78(8) 2_655 2_655
C102 Co C101 40.75(8) . .
C150 Co C101 124.97(8) 2_655 .
C115 Co C101 165.73(8) 2_655 .
C102 Co P 133.00(6) . .
C150 Co P 133.19(6) 2_655 .
C115 Co P 96.58(6) 2_655 .
C101 Co P 96.87(6) . .
C102 Co Cl 97.82(6) . .
C150 Co Cl 98.28(6) 2_655 .
C115 Co Cl 91.84(6) 2_655 .
C101 Co Cl 90.01(6) . .
P Co Cl 102.05(2) . .
Co Cl Co 85.70(3) . 2_655
C102 C101 C107 117.34(19) . .
C102 C101 C106 117.3(2) . .
C107 C101 C106 104.84(19) . .
C102 C101 Co 66.38(11) . .
C107 C101 Co 123.96(15) . .
C106 C101 Co 123.06(16) . .
C101 C102 C103 117.69(19) . .
C101 C102 C150 119.82(19) . .
C103 C102 C150 106.55(18) . .
C101 C102 Co 72.87(12) . .
C103 C102 Co 121.19(15) . .
C150 C102 Co 116.38(14) . .
C104 C103 C109 119.9(2) . .
C104 C103 C102 122.6(2) . .
C109 C103 C102 109.21(19) . .
C103 C104 C110 119.4(2) . .
C103 C104 C105 119.4(2) . .
C110 C104 C105 108.4(2) . .
C106 C105 C111 120.7(2) . .
C106 C105 C104 119.4(2) . .
C111 C105 C104 107.6(2) . .
C105 C106 C112 119.3(2) . .
C105 C106 C101 123.0(2) . .
C112 C106 C101 108.6(2) . .
C114 C107 C113 118.9(2) . .
C114 C107 C101 122.6(2) . .
C113 C107 C101 109.3(2) . .
C116 C108 C126 119.7(2) . .
C116 C108 C152 119.2(2) . .
C126 C108 C152 108.1(2) . .
C117 C109 C103 120.6(2) . .
C117 C109 C116 120.8(2) . .
C103 C109 C116 108.6(2) . .
C118 C110 C104 121.1(2) . .
C118 C110 C119 119.8(2) . .
C104 C110 C119 107.6(2) . .
C120 C111 C119 120.1(2) . .
C120 C111 C105 119.8(3) . .
C119 C111 C105 108.4(2) . .
C121 C112 C113 120.5(2) . .
C121 C112 C106 120.5(2) . .
C113 C112 C106 108.5(2) . .
C123 C113 C107 121.4(2) . .
C123 C113 C112 120.3(2) . .
C107 C113 C112 108.1(2) . .
C107 C114 C124 119.5(2) . .
C107 C114 C115 121.7(2) . .
C124 C114 C115 109.5(2) . .
C150 C115 C114 117.46(19) . .
C150 C115 C125 117.3(2) . .
C114 C115 C125 104.54(19) . .
C150 C115 Co 67.22(12) . 2_655
C114 C115 Co 122.45(15) . 2_655
C125 C115 Co 124.33(16) . 2_655
C108 C116 C109 119.7(2) . .
C108 C116 C150 122.6(2) . .
C109 C116 C150 109.56(19) . .
C109 C117 C118 119.5(2) . .
C109 C117 C127 119.5(2) . .
C118 C117 C127 108.7(2) . .
C110 C118 C117 119.4(2) . .
C110 C118 C128 120.4(2) . .
C117 C118 C128 107.4(2) . .
C129 C119 C111 120.4(3) . .
C129 C119 C110 119.8(3) . .
C111 C119 C110 108.0(2) . .
C111 C120 C121 119.9(2) . .
C111 C120 C130 119.5(3) . .
C121 C120 C130 108.0(3) . .
C112 C121 C120 119.9(2) . .
C112 C121 C122 119.1(3) . .
C120 C121 C122 108.7(2) . .
C157 C122 C156 119.7(3) . .
C157 C122 C121 120.5(2) . .
C156 C122 C121 107.6(3) . .
C113 C123 C158 119.6(2) . .
C113 C123 C157 119.3(2) . .
C158 C123 C157 108.4(2) . .
C158 C124 C114 121.5(2) . .
C158 C124 C159 119.9(2) . .
C114 C124 C159 108.2(2) . .
C152 C125 C159 119.3(2) . .
C152 C125 C115 122.9(2) . .
C159 C125 C115 108.6(2) . .
C127 C126 C160 120.0(2) . .
C127 C126 C108 120.7(2) . .
C160 C126 C108 107.7(2) . .
C126 C127 C117 119.6(2) . .
C126 C127 C153 120.1(2) . .
C117 C127 C153 107.5(2) . .
C154 C128 C153 120.1(3) . .
C154 C128 C118 119.7(3) . .
C153 C128 C118 108.3(2) . .
C119 C129 C154 120.1(3) . .
C119 C129 C155 119.8(3) . .
C154 C129 C155 107.8(2) . .
C155 C130 C120 121.0(3) . .
C155 C130 C156 119.5(3) . .
C120 C130 C156 108.1(3) . .
C132 C131 C137 119.9(3) . .
C132 C131 C136 120.2(3) . .
C137 C131 C136 108.2(3) . .
C131 C132 C138 120.3(3) . .
C131 C132 C133 119.9(3) . .
C138 C132 C133 108.0(3) . .
C134 C133 C139 120.1(3) . .
C134 C133 C132 120.1(3) . .
C139 C133 C132 107.7(3) . .
C133 C134 C140 120.4(3) . .
C133 C134 C135 120.1(3) . .
C140 C134 C135 107.8(2) . .
C136 C135 C134 120.1(3) . .
C136 C135 C141 120.0(3) . .
C134 C135 C141 108.2(3) . .
C135 C136 C142 120.0(3) . .
C135 C136 C131 119.6(3) . .
C142 C136 C131 107.9(3) . .
C144 C137 C131 119.8(3) . .
C144 C137 C143 119.9(3) . .
C131 C137 C143 108.1(3) . .
C145 C138 C146 120.0(3) . .
C145 C138 C132 120.0(3) . .
C146 C138 C132 108.1(3) . .
C147 C139 C146 119.9(3) . .
C147 C139 C133 119.5(3) . .
C146 C139 C133 107.9(3) . .
C148 C140 C134 120.0(3) . .
C148 C140 C149 119.9(2) . .
C134 C140 C149 107.8(3) . .
C151 C141 C149 120.1(2) . .
C151 C141 C135 119.7(3) . .
C149 C141 C135 107.6(3) . .
C160 C142 C136 119.8(3) . .
C160 C142 C143 119.7(3) . .
C136 C142 C143 107.9(3) . .
C153 C143 C137 120.2(3) . .
C153 C143 C142 120.0(2) . .
C137 C143 C142 107.9(3) . .
C137 C144 C145 120.4(3) . .
C137 C144 C154 119.9(3) . .
C145 C144 C154 108.1(3) . .
C138 C145 C155 119.8(3) . .
C138 C145 C144 119.7(3) . .
C155 C145 C144 108.4(2) . .
C156 C146 C138 120.2(3) . .
C156 C146 C139 119.9(3) . .
C138 C146 C139 108.3(3) . .
C139 C147 C148 120.5(3) . .
C139 C147 C157 119.8(3) . .
C148 C147 C157 107.8(2) . .
C140 C148 C147 119.7(3) . .
C140 C148 C158 120.2(2) . .
C147 C148 C158 108.0(2) . .
C159 C149 C141 119.5(2) . .
C159 C149 C140 119.6(3) . .
C141 C149 C140 108.6(2) . .
C115 C150 C116 117.80(19) . .
C115 C150 C102 120.42(19) . .
C116 C150 C102 105.88(18) . .
C115 C150 Co 72.00(12) . 2_655
C116 C150 Co 122.93(15) . 2_655
C102 C150 Co 115.66(14) . 2_655
C141 C151 C160 120.5(2) . .
C141 C151 C152 119.9(2) . .
C160 C151 C152 108.0(2) . .
C125 C152 C151 120.6(2) . .
C125 C152 C108 119.5(2) . .
C151 C152 C108 107.5(2) . .
C143 C153 C128 120.2(3) . .
C143 C153 C127 120.0(3) . .
C128 C153 C127 108.1(2) . .
C128 C154 C129 120.1(2) . .
C128 C154 C144 119.7(3) . .
C129 C154 C144 107.8(3) . .
C130 C155 C145 120.5(3) . .
C130 C155 C129 119.4(3) . .
C145 C155 C129 107.8(3) . .
C146 C156 C122 120.2(3) . .
C146 C156 C130 119.9(3) . .
C122 C156 C130 107.7(2) . .
C122 C157 C147 120.5(3) . .
C122 C157 C123 120.3(2) . .
C147 C157 C123 107.6(2) . .
C124 C158 C123 118.9(2) . .
C124 C158 C148 119.9(2) . .
C123 C158 C148 108.1(2) . .
C149 C159 C124 120.4(2) . .
C149 C159 C125 120.5(2) . .
C124 C159 C125 108.5(2) . .
C142 C160 C151 119.9(3) . .
C142 C160 C126 120.1(3) . .
C151 C160 C126 108.7(2) . .
C207 P C201 104.21(12) . .
C207 P C213 102.87(12) . .
C201 P C213 100.30(12) . .
C207 P Co 103.95(8) . .
C201 P Co 118.46(8) . .
C213 P Co 124.54(8) . .
C206 C201 C202 118.3(3) . .
C206 C201 P 124.3(2) . .
C202 C201 P 117.5(2) . .
C201 C202 C203 120.5(3) . .
C204 C203 C202 119.4(3) . .
C205 C204 C203 120.3(3) . .
C204 C205 C206 120.7(3) . .
C201 C206 C205 120.9(3) . .
C208 C207 C212 117.7(3) . .
C208 C207 P 118.0(2) . .
C212 C207 P 124.0(2) . .
C209 C208 C207 121.5(3) . .
C210 C209 C208 120.1(3) . .
C211 C210 C209 119.8(3) . .
C210 C211 C212 120.6(3) . .
C211 C212 C207 120.3(3) . .
C214 C213 C218 118.6(2) . .
C214 C213 P 119.66(19) . .
C218 C213 P 121.5(2) . .
C213 C214 C215 120.8(3) . .
C216 C215 C214 120.0(3) . .
C217 C216 C215 119.9(3) . .
C216 C217 C218 120.3(3) . .
C217 C218 C213 120.4(3) . .
C301 N C301 105.9(3) . 2
C301 N C305 111.98(19) . 2
C301 N C305 111.31(19) 2 2
C301 N C305 111.32(19) . .
C301 N C305 111.98(19) 2 .
C305 N C305 104.5(3) 2 .
N C301 C302 116.2(3) . .
C303 C302 C301 113.7(4) . .
C301 C302 C313 108.2(8) . .
C304 C303 C302 108.7(14) . .
C314 C313 C302 120(2) . .
C306 C305 N 116.9(2) . .
C305 C306 C307 109.6(3) . .
C308 C307 C306 114.7(3) . .
C1 C2 C3 104.4(6) . .
C4 C3 C2 104.2(6) . .
C3 C4 C5 104.6(6) . .
C4 C5 C6 104.2(6) . .
C13 C12 C11 104.3(6) . .
C12 C13 C14 104.4(6) . .
C13 C14 C15 104.3(6) . .
C16 C15 C14 104.3(6) . .
C21 C22 C23 104.4(6) . .
C24 C23 C22 104.2(6) . .
C23 C24 C25 104.5(6) . .
C24 C25 C26 104.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co C102 2.041(2) .
Co C150 2.045(2) 2_655
Co C115 2.109(2) 2_655
Co C101 2.128(2) .
Co P 2.2873(7) .
Co Cl 2.4293(6) .
Cl Co 2.4293(6) 2_655
C101 C102 1.454(3) .
C101 C107 1.475(3) .
C101 C106 1.483(3) .
C102 C103 1.469(3) .
C102 C150 1.512(3) .
C103 C104 1.394(3) .
C103 C109 1.435(3) .
C104 C110 1.443(3) .
C104 C105 1.457(3) .
C105 C106 1.377(4) .
C105 C111 1.446(3) .
C106 C112 1.444(3) .
C107 C114 1.395(3) .
C107 C113 1.439(3) .
C108 C116 1.392(3) .
C108 C126 1.450(3) .
C108 C152 1.457(4) .
C109 C117 1.402(3) .
C109 C116 1.438(3) .
C110 C118 1.388(4) .
C110 C119 1.458(4) .
C111 C120 1.396(4) .
C111 C119 1.444(4) .
C112 C121 1.398(3) .
C112 C113 1.439(4) .
C113 C123 1.399(3) .
C114 C124 1.432(3) .
C114 C115 1.480(3) .
C115 C150 1.449(3) .
C115 C125 1.482(3) .
C115 Co 2.109(2) 2_655
C116 C150 1.469(3) .
C117 C118 1.447(4) .
C117 C127 1.447(4) .
C118 C128 1.453(4) .
C119 C129 1.394(4) .
C120 C121 1.431(4) .
C120 C130 1.450(4) .
C121 C122 1.453(4) .
C122 C157 1.382(4) .
C122 C156 1.449(4) .
C123 C158 1.427(4) .
C123 C157 1.452(4) .
C124 C158 1.404(3) .
C124 C159 1.436(4) .
C125 C152 1.373(3) .
C125 C159 1.445(3) .
C126 C127 1.389(4) .
C126 C160 1.446(4) .
C127 C153 1.454(4) .
C128 C154 1.394(4) .
C128 C153 1.443(4) .
C129 C154 1.450(4) .
C129 C155 1.461(4) .
C130 C155 1.384(4) .
C130 C156 1.453(4) .
C131 C132 1.388(4) .
C131 C137 1.447(4) .
C131 C136 1.451(4) .
C132 C138 1.450(4) .
C132 C133 1.451(4) .
C133 C134 1.387(4) .
C133 C139 1.451(4) .
C134 C140 1.442(4) .
C134 C135 1.446(4) .
C135 C136 1.393(4) .
C135 C141 1.451(4) .
C136 C142 1.449(4) .
C137 C144 1.393(4) .
C137 C143 1.447(4) .
C138 C145 1.390(4) .
C138 C146 1.438(4) .
C139 C147 1.393(4) .
C139 C146 1.447(4) .
C140 C148 1.396(4) .
C140 C149 1.450(4) .
C141 C151 1.389(4) .
C141 C149 1.433(4) .
C142 C160 1.396(4) .
C142 C143 1.458(4) .
C143 C153 1.384(4) .
C144 C145 1.445(4) .
C144 C154 1.451(4) .
C145 C155 1.441(4) .
C146 C156 1.389(4) .
C147 C148 1.445(4) .
C147 C157 1.446(4) .
C148 C158 1.448(4) .
C149 C159 1.406(3) .
C150 Co 2.045(2) 2_655
C151 C160 1.441(4) .
C151 C152 1.455(3) .
P C207 1.825(3) .
P C201 1.830(2) .
P C213 1.833(3) .
C201 C206 1.375(4) .
C201 C202 1.387(4) .
C202 C203 1.400(4) .
C203 C204 1.371(5) .
C204 C205 1.355(5) .
C205 C206 1.377(4) .
C207 C208 1.379(4) .
C207 C212 1.394(4) .
C208 C209 1.378(4) .
C209 C210 1.367(5) .
C210 C211 1.362(5) .
C211 C212 1.387(5) .
C213 C214 1.381(4) .
C213 C218 1.389(4) .
C214 C215 1.387(4) .
C215 C216 1.378(4) .
C216 C217 1.371(5) .
C217 C218 1.388(4) .
N C301 1.500(4) .
N C301 1.500(4) 2
N C305 1.518(3) 2
N C305 1.518(3) .
C301 C302 1.531(5) .
C302 C303 1.499(8) .
C302 C313 1.635(19) .
C303 C304 1.45(3) .
C313 C314 1.34(4) .
C305 C306 1.512(4) .
C306 C307 1.528(4) .
C307 C308 1.476(5) .
C1 C2 1.533(7) .
C2 C3 1.534(7) .
C3 C4 1.533(7) .
C4 C5 1.533(7) .
C5 C6 1.534(7) .
C11 C12 1.534(7) .
C12 C13 1.533(7) .
C13 C14 1.534(7) .
C14 C15 1.534(7) .
C15 C16 1.534(7) .
C21 C22 1.534(7) .
C22 C23 1.534(7) .
C23 C24 1.533(7) .
C24 C25 1.533(7) .
C25 C26 1.534(7) .
