#------------------------------------------------------------------------------
#$Date: 2019-11-25 03:18:57 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/92/4129233.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_4129233
loop_
_publ_author_name
'Jenkins, David M.'
'Peters, Jonas C.'
_publ_section_title
;
 Spin-state tuning at pseudotetrahedral d(7) ions: examining the
 structural and magnetic phenomena of four-coordinate [BP3]CoII-X systems.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7148
_journal_page_last               7165
_journal_paper_doi               10.1021/ja045310m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C69 H76 B Co P3 S'
_chemical_formula_weight         1100.01
_chemical_name_common            '[PhBP3]CoS(2,4,6-tBu-Ph)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.1450(10)
_cell_angle_beta                 106.5870(10)
_cell_angle_gamma                107.0290(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8333(10)
_cell_length_b                   13.9539(10)
_cell_length_c                   17.5922(13)
_cell_measurement_reflns_used    5547
_cell_measurement_temperature    96
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.26
_cell_volume                     3000.8(4)
_computing_cell_refinement       'SMART v5.054'
_computing_data_collection       'SMART and SAINT'
_computing_data_reduction        'SAINT v6.22'
_computing_molecular_graphics    'Diamond v2.1'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      96
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_sigmaI/netI    0.1677
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63510
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.441
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.576
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         14141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.576
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     1/σ²(Fo²)
_refine_ls_weighting_scheme      \s
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                6625
_reflns_number_total             14141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045310msi20050202_055548.cif
_cod_data_source_block           dmj31
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4129233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.83864(5) 0.82230(5) 0.23891(4) 0.01722(18) Uani 1 1 d .
P1 P 1.00203(10) 0.82539(10) 0.22170(8) 0.0168(3) Uani 1 1 d .
P2 P 0.76272(10) 0.85508(10) 0.11251(8) 0.0179(3) Uani 1 1 d .
P3 P 0.75973(10) 0.63732(10) 0.19133(8) 0.0189(3) Uani 1 1 d .
S1 S 0.87334(10) 0.92247(10) 0.36115(8) 0.0220(3) Uani 1 1 d .
B1 B 0.8429(4) 0.6872(4) 0.0587(3) 0.0157(13) Uani 1 1 d .
C1 C 0.8512(3) 0.6234(4) -0.0240(3) 0.0180(11) Uani 1 1 d .
C2 C 0.8632(4) 0.5263(4) -0.0277(3) 0.0228(12) Uani 1 1 d .
H2 H 0.8651 0.4983 0.0183 0.027 Uiso 1 1 calc R
C3 C 0.8723(4) 0.4701(4) -0.0957(3) 0.0277(13) Uani 1 1 d .
H3 H 0.8805 0.4049 -0.0957 0.033 Uiso 1 1 calc R
C4 C 0.8695(4) 0.5084(4) -0.1637(3) 0.0292(13) Uani 1 1 d .
H4 H 0.8735 0.4691 -0.2112 0.035 Uiso 1 1 calc R
C5 C 0.8608(4) 0.6048(4) -0.1616(3) 0.0268(13) Uani 1 1 d .
H5 H 0.8603 0.6331 -0.2073 0.032 Uiso 1 1 calc R
C6 C 0.8527(3) 0.6599(4) -0.0924(3) 0.0221(12) Uani 1 1 d .
H6 H 0.8480 0.7265 -0.0919 0.026 Uiso 1 1 calc R
C7 C 0.9664(3) 0.7233(3) 0.1301(3) 0.0185(12) Uani 1 1 d .
H7A H 1.0201 0.7457 0.1034 0.022 Uiso 1 1 calc R
H7B H 0.9740 0.6610 0.1475 0.022 Uiso 1 1 calc R
C8 C 0.8094(3) 0.7894(3) 0.0401(3) 0.0158(11) Uani 1 1 d .
H8A H 0.7520 0.7659 -0.0148 0.019 Uiso 1 1 calc R
H8B H 0.8732 0.8415 0.0367 0.019 Uiso 1 1 calc R
C9 C 0.7498(3) 0.6085(3) 0.0854(3) 0.0191(12) Uani 1 1 d .
H9A H 0.7508 0.5375 0.0702 0.023 Uiso 1 1 calc R
H9B H 0.6783 0.6069 0.0515 0.023 Uiso 1 1 calc R
C10 C 1.1122(4) 0.8120(4) 0.3020(3) 0.0169(11) Uani 1 1 d .
C11 C 1.1394(4) 0.8633(4) 0.3837(3) 0.0200(12) Uani 1 1 d .
H11 H 1.0996 0.9038 0.3983 0.024 Uiso 1 1 calc R
C12 C 1.2246(4) 0.8557(4) 0.4442(3) 0.0263(13) Uani 1 1 d .
H12 H 1.2447 0.8927 0.4999 0.032 Uiso 1 1 calc R
C13 C 1.2803(4) 0.7935(4) 0.4231(3) 0.0280(13) Uani 1 1 d .
H13 H 1.3380 0.7875 0.4646 0.034 Uiso 1 1 calc R
C14 C 1.2525(4) 0.7412(4) 0.3432(3) 0.0268(13) Uani 1 1 d .
H14 H 1.2900 0.6979 0.3294 0.032 Uiso 1 1 calc R
C15 C 1.1698(3) 0.7510(4) 0.2823(3) 0.0221(12) Uani 1 1 d .
H15 H 1.1522 0.7158 0.2265 0.026 Uiso 1 1 calc R
C16 C 1.0772(3) 0.9469(4) 0.2053(3) 0.0153(11) Uani 1 1 d .
C17 C 1.1133(4) 1.0379(4) 0.2682(3) 0.0238(12) Uani 1 1 d .
H17 H 1.0945 1.0350 0.3159 0.029 Uiso 1 1 calc R
C18 C 1.1755(4) 1.1316(4) 0.2624(3) 0.0309(14) Uani 1 1 d .
H18 H 1.1995 1.1926 0.3058 0.037 Uiso 1 1 calc R
C19 C 1.2026(4) 1.1364(4) 0.1938(3) 0.0290(14) Uani 1 1 d .
H19 H 1.2468 1.2008 0.1903 0.035 Uiso 1 1 calc R
C20 C 1.1665(4) 1.0490(4) 0.1301(3) 0.0278(13) Uani 1 1 d .
H20 H 1.1843 1.0535 0.0821 0.033 Uiso 1 1 calc R
C21 C 1.1038(3) 0.9537(4) 0.1354(3) 0.0225(12) Uani 1 1 d .
H21 H 1.0793 0.8933 0.0912 0.027 Uiso 1 1 calc R
C22 C 0.7757(4) 0.9825(4) 0.0915(3) 0.0183(11) Uani 1 1 d .
C23 C 0.8735(4) 1.0447(4) 0.0907(3) 0.0235(12) Uani 1 1 d .
H23 H 0.9327 1.0212 0.1006 0.028 Uiso 1 1 calc R
C24 C 0.8855(4) 1.1414(4) 0.0754(3) 0.0281(13) Uani 1 1 d .
H24 H 0.9528 1.1835 0.0746 0.034 Uiso 1 1 calc R
C25 C 0.8012(4) 1.1765(4) 0.0617(3) 0.0378(15) Uani 1 1 d .
H25 H 0.8097 1.2426 0.0511 0.045 Uiso 1 1 calc R
C26 C 0.7044(5) 1.1156(4) 0.0633(4) 0.0517(19) Uani 1 1 d .
H26 H 0.6456 1.1397 0.0540 0.062 Uiso 1 1 calc R
C27 C 0.6920(4) 1.0191(4) 0.0784(3) 0.0357(15) Uani 1 1 d .
H27 H 0.6248 0.9776 0.0797 0.043 Uiso 1 1 calc R
C28 C 0.6172(4) 0.7931(3) 0.0822(3) 0.0175(11) Uani 1 1 d .
C29 C 0.5495(4) 0.7346(4) 0.0036(3) 0.0251(13) Uani 1 1 d .
H29 H 0.5788 0.7246 -0.0384 0.030 Uiso 1 1 calc R
C30 C 0.4391(4) 0.6903(4) -0.0145(3) 0.0285(13) Uani 1 1 d .
H30 H 0.3930 0.6505 -0.0687 0.034 Uiso 1 1 calc R
C31 C 0.3962(4) 0.7042(4) 0.0468(3) 0.0284(14) Uani 1 1 d .
H31 H 0.3208 0.6729 0.0349 0.034 Uiso 1 1 calc R
C32 C 0.4621(4) 0.7628(4) 0.1239(3) 0.0316(14) Uani 1 1 d .
H32 H 0.4317 0.7736 0.1652 0.038 Uiso 1 1 calc R
C33 C 0.5720(4) 0.8068(4) 0.1435(3) 0.0256(13) Uani 1 1 d .
H33 H 0.6171 0.8461 0.1980 0.031 Uiso 1 1 calc R
C34 C 0.6329(4) 0.5519(4) 0.1930(3) 0.0210(12) Uani 1 1 d .
C35 C 0.5351(4) 0.5484(4) 0.1396(3) 0.0225(12) Uani 1 1 d .
H35 H 0.5351 0.5883 0.1006 0.027 Uiso 1 1 calc R
C36 C 0.4375(4) 0.4875(4) 0.1424(3) 0.0279(13) Uani 1 1 d .
H36 H 0.3713 0.4869 0.1063 0.034 Uiso 1 1 calc R
C37 C 0.4372(4) 0.4279(4) 0.1979(3) 0.0403(16) Uani 1 1 d .
H37 H 0.3706 0.3863 0.2002 0.048 Uiso 1 1 calc R
C38 C 0.5331(4) 0.4284(4) 0.2500(4) 0.0452(17) Uani 1 1 d .
H38 H 0.5324 0.3861 0.2873 0.054 Uiso 1 1 calc R
C39 C 0.6306(4) 0.4904(4) 0.2480(3) 0.0303(14) Uani 1 1 d .
H39 H 0.6965 0.4910 0.2845 0.036 Uiso 1 1 calc R
C40 C 0.8541(4) 0.5839(4) 0.2470(3) 0.0218(12) Uani 1 1 d .
C41 C 0.8644(4) 0.4914(4) 0.2112(3) 0.0258(13) Uani 1 1 d .
H41 H 0.8218 0.4553 0.1554 0.031 Uiso 1 1 calc R
C42 C 0.9361(4) 0.4533(4) 0.2566(4) 0.0327(14) Uani 1 1 d .
H42 H 0.9413 0.3900 0.2323 0.039 Uiso 1 1 calc R
C43 C 1.0005(4) 0.5060(4) 0.3372(4) 0.0392(16) Uani 1 1 d .
H43 H 1.0506 0.4796 0.3675 0.047 Uiso 1 1 calc R
C44 C 0.9922(4) 0.5960(4) 0.3735(4) 0.0373(15) Uani 1 1 d .
H44 H 1.0360 0.6318 0.4291 0.045 Uiso 1 1 calc R
C45 C 0.9193(4) 0.6352(4) 0.3286(3) 0.0275(13) Uani 1 1 d .
H45 H 0.9141 0.6978 0.3541 0.033 Uiso 1 1 calc R
C46 C 0.7678(4) 0.9713(4) 0.3615(3) 0.0167(11) Uani 1 1 d .
C47 C 0.7758(4) 1.0694(4) 0.3473(3) 0.0198(12) Uani 1 1 d .
C48 C 0.6809(4) 1.0918(4) 0.3215(3) 0.0240(12) Uani 1 1 d .
H48 H 0.6850 1.1553 0.3072 0.029 Uiso 1 1 calc R
C49 C 0.5809(4) 1.0241(4) 0.3161(3) 0.0230(12) Uani 1 1 d .
C50 C 0.5807(4) 0.9401(4) 0.3473(3) 0.0217(12) Uani 1 1 d .
H50 H 0.5158 0.8991 0.3524 0.026 Uiso 1 1 calc R
C51 C 0.6714(4) 0.9122(4) 0.3721(3) 0.0204(12) Uani 1 1 d .
C52 C 0.6629(4) 0.8221(4) 0.4138(3) 0.0223(12) Uani 1 1 d .
C53 C 0.6610(4) 0.7233(4) 0.3589(3) 0.0321(14) Uani 1 1 d .
H53A H 0.6467 0.6661 0.3849 0.048 Uiso 1 1 calc R
H53B H 0.7310 0.7363 0.3517 0.048 Uiso 1 1 calc R
H53C H 0.6040 0.7046 0.3051 0.048 Uiso 1 1 calc R
C54 C 0.7578(4) 0.8574(4) 0.4957(3) 0.0314(14) Uani 1 1 d .
H54A H 0.7526 0.9140 0.5332 0.047 Uiso 1 1 calc R
H54B H 0.8260 0.8818 0.4858 0.047 Uiso 1 1 calc R
H54C H 0.7554 0.7989 0.5203 0.047 Uiso 1 1 calc R
C55 C 0.5608(4) 0.7912(4) 0.4365(3) 0.0314(14) Uani 1 1 d .
H55A H 0.5547 0.8535 0.4661 0.047 Uiso 1 1 calc R
H55B H 0.5653 0.7434 0.4715 0.047 Uiso 1 1 calc R
H55C H 0.4971 0.7568 0.3862 0.047 Uiso 1 1 calc R
C56 C 0.8824(4) 1.1592(4) 0.3626(3) 0.0220(12) Uani 1 1 d .
C57 C 0.9189(4) 1.1470(4) 0.2889(3) 0.0353(14) Uani 1 1 d .
H57A H 0.9867 1.2043 0.3002 0.053 Uiso 1 1 calc R
H57B H 0.8634 1.1483 0.2402 0.053 Uiso 1 1 calc R
H57C H 0.9303 1.0807 0.2789 0.053 Uiso 1 1 calc R
C58 C 0.9719(4) 1.1662(4) 0.4415(3) 0.0268(13) Uani 1 1 d .
H58A H 0.9856 1.1009 0.4363 0.040 Uiso 1 1 calc R
H58B H 0.9489 1.1786 0.4888 0.040 Uiso 1 1 calc R
H58C H 1.0382 1.2236 0.4497 0.040 Uiso 1 1 calc R
C59 C 0.8699(4) 1.2661(4) 0.3772(3) 0.0325(14) Uani 1 1 d .
H59A H 0.8328 1.2712 0.4167 0.049 Uiso 1 1 calc R
H59B H 0.8275 1.2740 0.3250 0.049 Uiso 1 1 calc R
H59C H 0.9415 1.3211 0.3990 0.049 Uiso 1 1 calc R
C60 C 0.4800(4) 1.0519(4) 0.2828(3) 0.0256(13) Uani 1 1 d .
C61 C 0.4671(4) 1.0616(5) 0.1943(3) 0.0460(17) Uani 1 1 d .
H61A H 0.4583 0.9951 0.1595 0.069 Uiso 1 1 calc R
H61B H 0.5315 1.1159 0.1953 0.069 Uiso 1 1 calc R
H61C H 0.4034 1.0798 0.1722 0.069 Uiso 1 1 calc R
C62 C 0.4945(4) 1.1567(4) 0.3363(3) 0.0441(16) Uani 1 1 d .
H62A H 0.4329 1.1770 0.3121 0.066 Uiso 1 1 calc R
H62B H 0.5612 1.2096 0.3392 0.066 Uiso 1 1 calc R
H62C H 0.4987 1.1506 0.3918 0.066 Uiso 1 1 calc R
C63 C 0.3780(4) 0.9708(4) 0.2826(3) 0.0406(16) Uani 1 1 d .
H63A H 0.3872 0.9645 0.3387 0.061 Uiso 1 1 calc R
H63B H 0.3652 0.9035 0.2468 0.061 Uiso 1 1 calc R
H63C H 0.3162 0.9923 0.2623 0.061 Uiso 1 1 calc R
C64 C 0.2130(4) 0.4488(6) 0.4968(4) 0.108(3) Uiso 1 1 d G
H64 H 0.1566 0.4182 0.5158 0.130 Uiso 1 1 calc R
C65 C 0.2810(6) 0.5517(6) 0.5338(3) 0.129(4) Uiso 1 1 d G
H65 H 0.2710 0.5914 0.5781 0.155 Uiso 1 1 calc R
C66 C 0.3635(6) 0.5965(4) 0.5060(5) 0.351(10) Uiso 1 1 d G
H66 H 0.4100 0.6668 0.5313 0.421 Uiso 1 1 calc R
C67 C 0.3781(5) 0.5384(7) 0.4412(5) 0.222(6) Uiso 1 1 d G
H67 H 0.4345 0.5690 0.4222 0.266 Uiso 1 1 calc R
C68 C 0.3101(7) 0.4355(7) 0.4041(3) 0.173(5) Uiso 1 1 d G
H68 H 0.3201 0.3958 0.3598 0.208 Uiso 1 1 calc R
C69 C 0.2275(6) 0.3907(4) 0.4319(4) 0.180(5) Uiso 1 1 d G
H69 H 0.1811 0.3204 0.4066 0.216 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S1 Co1 P2 125.24(5) y
S1 Co1 P1 109.46(5) y
P2 Co1 P1 96.11(5) y
S1 Co1 P3 128.37(6) y
P2 Co1 P3 96.30(5) y
P1 Co1 P3 92.81(5) y
C7 P1 C16 107.2(2) ?
C7 P1 C10 107.1(2) ?
C16 P1 C10 99.0(2) ?
C7 P1 Co1 106.38(15) ?
C16 P1 Co1 113.79(14) ?
C10 P1 Co1 122.39(16) ?
C28 P2 C8 109.2(2) ?
C28 P2 C22 102.0(2) ?
C8 P2 C22 105.4(2) ?
C28 P2 Co1 106.33(16) ?
C8 P2 Co1 105.73(14) ?
C22 P2 Co1 127.38(15) ?
C9 P3 C40 108.0(2) ?
C9 P3 C34 105.4(2) ?
C40 P3 C34 101.0(2) ?
C9 P3 Co1 104.63(15) ?
C40 P3 Co1 108.14(16) ?
C34 P3 Co1 128.47(16) ?
C46 S1 Co1 111.27(15) y
C1 B1 C9 109.1(4) ?
C1 B1 C8 109.5(4) ?
C9 B1 C8 110.1(4) ?
C1 B1 C7 104.5(3) ?
C9 B1 C7 111.2(4) ?
C8 B1 C7 112.2(4) ?
C6 C1 C2 115.0(4) ?
C6 C1 B1 124.7(4) ?
C2 C1 B1 120.2(4) ?
C3 C2 C1 122.4(5) ?
C3 C2 H2 118.8 ?
C1 C2 H2 118.8 ?
C4 C3 C2 120.3(5) ?
C4 C3 H3 119.9 ?
C2 C3 H3 119.9 ?
C3 C4 C5 119.0(5) ?
C3 C4 H4 120.5 ?
C5 C4 H4 120.5 ?
C4 C5 C6 119.5(5) ?
C4 C5 H5 120.2 ?
C6 C5 H5 120.2 ?
C1 C6 C5 123.7(5) ?
C1 C6 H6 118.2 ?
C5 C6 H6 118.2 ?
B1 C7 P1 117.9(3) ?
B1 C7 H7A 107.8 ?
P1 C7 H7A 107.8 ?
B1 C7 H7B 107.8 ?
P1 C7 H7B 107.8 ?
H7A C7 H7B 107.2 ?
B1 C8 P2 118.4(3) ?
B1 C8 H8A 107.7 ?
P2 C8 H8A 107.7 ?
B1 C8 H8B 107.7 ?
P2 C8 H8B 107.7 ?
H8A C8 H8B 107.1 ?
B1 C9 P3 118.2(3) ?
B1 C9 H9A 107.8 ?
P3 C9 H9A 107.8 ?
B1 C9 H9B 107.8 ?
P3 C9 H9B 107.8 ?
H9A C9 H9B 107.1 ?
C11 C10 C15 119.0(4) ?
C11 C10 P1 120.0(4) ?
C15 C10 P1 121.0(4) ?
C12 C11 C10 120.1(5) ?
C12 C11 H11 120.0 ?
C10 C11 H11 120.0 ?
C11 C12 C13 119.8(5) ?
C11 C12 H12 120.1 ?
C13 C12 H12 120.1 ?
C14 C13 C12 120.3(5) ?
C14 C13 H13 119.8 ?
C12 C13 H13 119.8 ?
C13 C14 C15 120.2(5) ?
C13 C14 H14 119.9 ?
C15 C14 H14 119.9 ?
C14 C15 C10 120.6(5) ?
C14 C15 H15 119.7 ?
C10 C15 H15 119.7 ?
C21 C16 C17 118.2(5) ?
C21 C16 P1 123.9(4) ?
C17 C16 P1 117.8(4) ?
C18 C17 C16 121.3(5) ?
C18 C17 H17 119.3 ?
C16 C17 H17 119.3 ?
C19 C18 C17 119.7(5) ?
C19 C18 H18 120.1 ?
C17 C18 H18 120.1 ?
C18 C19 C20 120.5(5) ?
C18 C19 H19 119.7 ?
C20 C19 H19 119.7 ?
C19 C20 C21 120.3(5) ?
C19 C20 H20 119.9 ?
C21 C20 H20 119.9 ?
C16 C21 C20 120.0(5) ?
C16 C21 H21 120.0 ?
C20 C21 H21 120.0 ?
C27 C22 C23 118.7(5) ?
C27 C22 P2 122.1(4) ?
C23 C22 P2 119.2(4) ?
C22 C23 C24 120.3(5) ?
C22 C23 H23 119.9 ?
C24 C23 H23 119.9 ?
C25 C24 C23 120.5(5) ?
C25 C24 H24 119.8 ?
C23 C24 H24 119.8 ?
C24 C25 C26 119.5(5) ?
C24 C25 H25 120.3 ?
C26 C25 H25 120.3 ?
C25 C26 C27 120.2(5) ?
C25 C26 H26 119.9 ?
C27 C26 H26 119.9 ?
C22 C27 C26 120.9(5) ?
C22 C27 H27 119.6 ?
C26 C27 H27 119.6 ?
C29 C28 C33 118.8(4) ?
C29 C28 P2 124.2(4) ?
C33 C28 P2 117.0(4) ?
C28 C29 C30 120.6(5) ?
C28 C29 H29 119.7 ?
C30 C29 H29 119.7 ?
C31 C30 C29 119.8(5) ?
C31 C30 H30 120.1 ?
C29 C30 H30 120.1 ?
C32 C31 C30 119.9(5) ?
C32 C31 H31 120.0 ?
C30 C31 H31 120.0 ?
C31 C32 C33 121.3(5) ?
C31 C32 H32 119.4 ?
C33 C32 H32 119.4 ?
C32 C33 C28 119.6(5) ?
C32 C33 H33 120.2 ?
C28 C33 H33 120.2 ?
C35 C34 C39 118.3(4) ?
C35 C34 P3 120.1(4) ?
C39 C34 P3 121.5(4) ?
C36 C35 C34 121.1(5) ?
C36 C35 H35 119.5 ?
C34 C35 H35 119.5 ?
C37 C36 C35 119.6(5) ?
C37 C36 H36 120.2 ?
C35 C36 H36 120.2 ?
C38 C37 C36 120.3(5) ?
C38 C37 H37 119.9 ?
C36 C37 H37 119.9 ?
C37 C38 C39 120.1(5) ?
C37 C38 H38 119.9 ?
C39 C38 H38 119.9 ?
C38 C39 C34 120.6(5) ?
C38 C39 H39 119.7 ?
C34 C39 H39 119.7 ?
C45 C40 C41 117.9(4) ?
C45 C40 P3 119.5(4) ?
C41 C40 P3 122.6(4) ?
C42 C41 C40 120.3(5) ?
C42 C41 H41 119.9 ?
C40 C41 H41 119.9 ?
C41 C42 C43 120.7(5) ?
C41 C42 H42 119.7 ?
C43 C42 H42 119.7 ?
C44 C43 C42 120.2(5) ?
C44 C43 H43 119.9 ?
C42 C43 H43 119.9 ?
C43 C44 C45 119.8(5) ?
C43 C44 H44 120.1 ?
C45 C44 H44 120.1 ?
C44 C45 C40 121.1(5) ?
C44 C45 H45 119.5 ?
C40 C45 H45 119.5 ?
C47 C46 C51 117.8(4) ?
C47 C46 S1 119.9(3) ?
C51 C46 S1 122.2(4) ?
C48 C47 C46 118.5(4) ?
C48 C47 C56 115.9(4) ?
C46 C47 C56 125.5(4) ?
C49 C48 C47 122.4(5) ?
C49 C48 H48 118.8 ?
C47 C48 H48 118.8 ?
C50 C49 C48 116.9(4) ?
C50 C49 C60 123.9(4) ?
C48 C49 C60 119.0(5) ?
C49 C50 C51 123.0(5) ?
C49 C50 H50 118.5 ?
C51 C50 H50 118.5 ?
C50 C51 C46 118.6(4) ?
C50 C51 C52 117.4(4) ?
C46 C51 C52 123.9(4) ?
C54 C52 C55 105.4(4) ?
C54 C52 C53 110.0(4) ?
C55 C52 C53 107.0(4) ?
C54 C52 C51 109.4(4) ?
C55 C52 C51 112.4(4) ?
C53 C52 C51 112.4(4) ?
C52 C53 H53A 109.5 ?
C52 C53 H53B 109.5 ?
H53A C53 H53B 109.5 ?
C52 C53 H53C 109.5 ?
H53A C53 H53C 109.5 ?
H53B C53 H53C 109.5 ?
C52 C54 H54A 109.5 ?
C52 C54 H54B 109.5 ?
H54A C54 H54B 109.5 ?
C52 C54 H54C 109.5 ?
H54A C54 H54C 109.5 ?
H54B C54 H54C 109.5 ?
C52 C55 H55A 109.5 ?
C52 C55 H55B 109.5 ?
H55A C55 H55B 109.5 ?
C52 C55 H55C 109.5 ?
H55A C55 H55C 109.5 ?
H55B C55 H55C 109.5 ?
C57 C56 C58 110.6(4) ?
C57 C56 C59 107.0(4) ?
C58 C56 C59 104.7(4) ?
C57 C56 C47 111.0(4) ?
C58 C56 C47 111.3(4) ?
C59 C56 C47 112.0(4) ?
C56 C57 H57A 109.5 ?
C56 C57 H57B 109.5 ?
H57A C57 H57B 109.5 ?
C56 C57 H57C 109.5 ?
H57A C57 H57C 109.5 ?
H57B C57 H57C 109.5 ?
C56 C58 H58A 109.5 ?
C56 C58 H58B 109.5 ?
H58A C58 H58B 109.5 ?
C56 C58 H58C 109.5 ?
H58A C58 H58C 109.5 ?
H58B C58 H58C 109.5 ?
C56 C59 H59A 109.5 ?
C56 C59 H59B 109.5 ?
H59A C59 H59B 109.5 ?
C56 C59 H59C 109.5 ?
H59A C59 H59C 109.5 ?
H59B C59 H59C 109.5 ?
C63 C60 C62 107.9(4) ?
C63 C60 C49 112.2(4) ?
C62 C60 C49 109.8(4) ?
C63 C60 C61 110.0(4) ?
C62 C60 C61 108.6(4) ?
C49 C60 C61 108.3(4) ?
C60 C61 H61A 109.5 ?
C60 C61 H61B 109.5 ?
H61A C61 H61B 109.5 ?
C60 C61 H61C 109.5 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
C60 C62 H62A 109.5 ?
C60 C62 H62B 109.5 ?
H62A C62 H62B 109.5 ?
C60 C62 H62C 109.5 ?
H62A C62 H62C 109.5 ?
H62B C62 H62C 109.5 ?
C60 C63 H63A 109.5 ?
C60 C63 H63B 109.5 ?
H63A C63 H63B 109.5 ?
C60 C63 H63C 109.5 ?
H63A C63 H63C 109.5 ?
H63B C63 H63C 109.5 ?
C65 C64 C69 120.0 ?
C65 C64 H64 120.0 ?
C69 C64 H64 120.0 ?
C66 C65 C64 120.0 ?
C66 C65 H65 120.0 ?
C64 C65 H65 120.0 ?
C65 C66 C67 120.0 ?
C65 C66 H66 120.0 ?
C67 C66 H66 120.0 ?
C68 C67 C66 120.0 ?
C68 C67 H67 120.0 ?
C66 C67 H67 120.0 ?
C69 C68 C67 120.0 ?
C69 C68 H68 120.0 ?
C67 C68 H68 120.0 ?
C68 C69 C64 120.0 ?
C68 C69 H69 120.0 ?
C64 C69 H69 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 S1 2.2070(14) y
Co1 P2 2.3511(14) y
Co1 P1 2.3537(14) y
Co1 P3 2.3867(14) y
P1 C7 1.810(4) ?
P1 C16 1.826(5) ?
P1 C10 1.838(5) ?
P2 C28 1.818(5) ?
P2 C8 1.823(4) ?
P2 C22 1.842(5) ?
P3 C9 1.800(5) ?
P3 C40 1.815(5) ?
P3 C34 1.821(5) ?
S1 C46 1.784(5) y
B1 C1 1.633(7) ?
B1 C9 1.663(7) ?
B1 C8 1.673(6) ?
B1 C7 1.679(6) ?
C1 C6 1.382(6) ?
C1 C2 1.407(6) ?
C2 C3 1.381(6) ?
C2 H2 0.9500 ?
C3 C4 1.380(6) ?
C3 H3 0.9500 ?
C4 C5 1.380(6) ?
C4 H4 0.9500 ?
C5 C6 1.383(6) ?
C5 H5 0.9500 ?
C6 H6 0.9500 ?
C7 H7A 0.9900 ?
C7 H7B 0.9900 ?
C8 H8A 0.9900 ?
C8 H8B 0.9900 ?
C9 H9A 0.9900 ?
C9 H9B 0.9900 ?
C10 C11 1.389(6) ?
C10 C15 1.393(6) ?
C11 C12 1.388(6) ?
C11 H11 0.9500 ?
C12 C13 1.393(6) ?
C12 H12 0.9500 ?
C13 C14 1.362(6) ?
C13 H13 0.9500 ?
C14 C15 1.384(6) ?
C14 H14 0.9500 ?
C15 H15 0.9500 ?
C16 C21 1.391(6) ?
C16 C17 1.396(6) ?
C17 C18 1.376(6) ?
C17 H17 0.9500 ?
C18 C19 1.367(6) ?
C18 H18 0.9500 ?
C19 C20 1.373(7) ?
C19 H19 0.9500 ?
C20 C21 1.392(6) ?
C20 H20 0.9500 ?
C21 H21 0.9500 ?
C22 C27 1.373(6) ?
C22 C23 1.381(6) ?
C23 C24 1.390(6) ?
C23 H23 0.9500 ?
C24 C25 1.368(6) ?
C24 H24 0.9500 ?
C25 C26 1.371(7) ?
C25 H25 0.9500 ?
C26 C27 1.385(7) ?
C26 H26 0.9500 ?
C27 H27 0.9500 ?
C28 C29 1.382(6) ?
C28 C33 1.406(6) ?
C29 C30 1.387(6) ?
C29 H29 0.9500 ?
C30 C31 1.385(6) ?
C30 H30 0.9500 ?
C31 C32 1.358(7) ?
C31 H31 0.9500 ?
C32 C33 1.376(6) ?
C32 H32 0.9500 ?
C33 H33 0.9500 ?
C34 C35 1.391(6) ?
C34 C39 1.393(6) ?
C35 C36 1.388(6) ?
C35 H35 0.9500 ?
C36 C37 1.380(6) ?
C36 H36 0.9500 ?
C37 C38 1.378(7) ?
C37 H37 0.9500 ?
C38 C39 1.387(6) ?
C38 H38 0.9500 ?
C39 H39 0.9500 ?
C40 C45 1.394(6) ?
C40 C41 1.408(6) ?
C41 C42 1.377(6) ?
C41 H41 0.9500 ?
C42 C43 1.382(7) ?
C42 H42 0.9500 ?
C43 C44 1.367(7) ?
C43 H43 0.9500 ?
C44 C45 1.394(6) ?
C44 H44 0.9500 ?
C45 H45 0.9500 ?
C46 C47 1.408(6) ?
C46 C51 1.427(6) ?
C47 C48 1.406(6) ?
C47 C56 1.549(6) ?
C48 C49 1.395(6) ?
C48 H48 0.9500 ?
C49 C50 1.371(6) ?
C49 C60 1.537(6) ?
C50 C51 1.396(6) ?
C50 H50 0.9500 ?
C51 C52 1.546(6) ?
C52 C54 1.535(6) ?
C52 C55 1.536(6) ?
C52 C53 1.542(6) ?
C53 H53A 0.9800 ?
C53 H53B 0.9800 ?
C53 H53C 0.9800 ?
C54 H54A 0.9800 ?
C54 H54B 0.9800 ?
C54 H54C 0.9800 ?
C55 H55A 0.9800 ?
C55 H55B 0.9800 ?
C55 H55C 0.9800 ?
C56 C57 1.524(6) ?
C56 C58 1.541(6) ?
C56 C59 1.542(6) ?
C57 H57A 0.9800 ?
C57 H57B 0.9800 ?
C57 H57C 0.9800 ?
C58 H58A 0.9800 ?
C58 H58B 0.9800 ?
C58 H58C 0.9800 ?
C59 H59A 0.9800 ?
C59 H59B 0.9800 ?
C59 H59C 0.9800 ?
C60 C63 1.527(6) ?
C60 C62 1.533(6) ?
C60 C61 1.547(7) ?
C61 H61A 0.9800 ?
C61 H61B 0.9800 ?
C61 H61C 0.9800 ?
C62 H62A 0.9800 ?
C62 H62B 0.9800 ?
C62 H62C 0.9800 ?
C63 H63A 0.9800 ?
C63 H63B 0.9800 ?
C63 H63C 0.9800 ?
C64 C65 1.3900 ?
C64 C69 1.3900 ?
C64 H64 0.9500 ?
C65 C66 1.3900 ?
C65 H65 0.9500 ?
C66 C67 1.3900 ?
C66 H66 0.9500 ?
C67 C68 1.3900 ?
C67 H67 0.9500 ?
C68 C69 1.3900 ?
C68 H68 0.9500 ?
C69 H69 0.9500 ?
