#------------------------------------------------------------------------------
#$Date: 2019-11-25 03:18:57 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/92/4129231.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_4129231
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            'C53 H50 B Co P3 S'
_chemical_formula_weight         881.64
_chemical_name_common            '[PhBP3]CoS(2,6-Me2-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                77.7800(10)
_cell_angle_beta                 77.5460(10)
_cell_angle_gamma                77.9190(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0158(9)
_cell_length_b                   12.5469(9)
_cell_length_c                   15.5078(12)
_cell_measurement_reflns_used    6285
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.26
_cell_volume                     2198.2(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41687
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 380
_exptl_absorpt_coefficient_mu    0.584
_exptl_crystal_colour            dichroic
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         10186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.117
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     1/σ²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                8059
_reflns_number_total             10186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045310msi20050202_055548.cif
_cod_data_source_block           dmj39
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4129231
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
Co Co 0.82104(2) 0.71660(2) 0.299723(17) 0.01657(7) Uani 1 1 d .
P1 P 0.86481(4) 0.88710(4) 0.27972(3) 0.01650(12) Uani 1 1 d .
P2 P 0.64273(4) 0.78060(4) 0.35964(3) 0.01604(11) Uani 1 1 d .
P3 P 0.75440(4) 0.72891(4) 0.17535(3) 0.01715(12) Uani 1 1 d .
S S 0.99008(4) 0.62611(4) 0.32152(4) 0.02291(12) Uani 1 1 d .
B B 0.65195(18) 0.95552(18) 0.20513(15) 0.0171(5) Uani 1 1 d .
C1 C 0.57467(16) 1.06491(15) 0.15663(13) 0.0172(4) Uani 1 1 d .
C2 C 0.45624(17) 1.06878(17) 0.16171(14) 0.0242(5) Uani 1 1 d .
H2 H 0.4222 1.0081 0.1968 0.029 Uiso 1 1 calc R
C3 C 0.38610(17) 1.15612(17) 0.11843(14) 0.0256(5) Uani 1 1 d .
H3 H 0.3061 1.1545 0.1241 0.031 Uiso 1 1 calc R
C4 C 0.43214(18) 1.24521(17) 0.06729(14) 0.0257(5) Uani 1 1 d .
H4 H 0.3845 1.3058 0.0375 0.031 Uiso 1 1 calc R
C5 C 0.54825(18) 1.24573(18) 0.05965(14) 0.0300(5) Uani 1 1 d .
H5 H 0.5813 1.3069 0.0243 0.036 Uiso 1 1 calc R
C6 C 0.61710(17) 1.15677(16) 0.10359(13) 0.0232(5) Uani 1 1 d .
H6 H 0.6971 1.1589 0.0970 0.028 Uiso 1 1 calc R
C7 C 0.78620(15) 0.97635(15) 0.19625(13) 0.0174(4) Uani 1 1 d .
H7A H 0.7835 1.0543 0.2010 0.021 Uiso 1 1 calc R
H7B H 0.8295 0.9652 0.1359 0.021 Uiso 1 1 calc R
C8 C 0.59503(15) 0.92331(15) 0.31364(12) 0.0171(4) Uani 1 1 d .
H8A H 0.5096 0.9377 0.3208 0.020 Uiso 1 1 calc R
H8B H 0.6171 0.9716 0.3477 0.020 Uiso 1 1 calc R
C9 C 0.64663(16) 0.85098(15) 0.15473(13) 0.0178(4) Uani 1 1 d .
H9A H 0.6558 0.8780 0.0892 0.021 Uiso 1 1 calc R
H9B H 0.5691 0.8298 0.1752 0.021 Uiso 1 1 calc R
C10 C 1.01641(16) 0.89759(15) 0.23321(13) 0.0178(4) Uani 1 1 d .
C11 C 1.08089(16) 0.95364(16) 0.26750(13) 0.0203(4) Uani 1 1 d .
H11 H 1.0476 0.9853 0.3197 0.024 Uiso 1 1 calc R
C12 C 1.19316(17) 0.96339(17) 0.22586(14) 0.0247(5) Uani 1 1 d .
H12 H 1.2362 1.0022 0.2495 0.030 Uiso 1 1 calc R
C13 C 1.24331(17) 0.91754(17) 0.15042(14) 0.0245(5) Uani 1 1 d .
H13 H 1.3204 0.9248 0.1220 0.029 Uiso 1 1 calc R
C14 C 1.18042(17) 0.86088(17) 0.11647(14) 0.0250(5) Uani 1 1 d .
H14 H 1.2144 0.8289 0.0645 0.030 Uiso 1 1 calc R
C15 C 1.06875(16) 0.85056(16) 0.15758(13) 0.0215(5) Uani 1 1 d .
H15 H 1.0267 0.8107 0.1340 0.026 Uiso 1 1 calc R
C16 C 0.83751(15) 0.95839(16) 0.37573(13) 0.0174(4) Uani 1 1 d .
C17 C 0.87294(17) 0.89955(17) 0.45470(14) 0.0234(5) Uani 1 1 d .
H17 H 0.9097 0.8244 0.4576 0.028 Uiso 1 1 calc R
C18 C 0.85503(18) 0.94974(18) 0.52915(14) 0.0292(5) Uani 1 1 d .
H18 H 0.8797 0.9090 0.5827 0.035 Uiso 1 1 calc R
C19 C 0.80144(18) 1.05880(18) 0.52573(15) 0.0293(5) Uani 1 1 d .
H19 H 0.7894 1.0931 0.5768 0.035 Uiso 1 1 calc R
C20 C 0.76560(17) 1.11769(18) 0.44846(15) 0.0267(5) Uani 1 1 d .
H20 H 0.7284 1.1926 0.4463 0.032 Uiso 1 1 calc R
C21 C 0.78358(16) 1.06810(17) 0.37351(14) 0.0225(5) Uani 1 1 d .
H21 H 0.7588 1.1095 0.3202 0.027 Uiso 1 1 calc R
C22 C 0.63698(16) 0.76766(15) 0.47995(13) 0.0170(4) Uani 1 1 d .
C23 C 0.72389(17) 0.69791(16) 0.52091(13) 0.0204(4) Uani 1 1 d .
H23 H 0.7863 0.6569 0.4859 0.024 Uiso 1 1 calc R
C24 C 0.72075(17) 0.68737(16) 0.61189(13) 0.0228(5) Uani 1 1 d .
H24 H 0.7814 0.6403 0.6390 0.027 Uiso 1 1 calc R
C25 C 0.62942(18) 0.74538(17) 0.66337(14) 0.0250(5) Uani 1 1 d .
H25 H 0.6268 0.7383 0.7260 0.030 Uiso 1 1 calc R
C26 C 0.54195(19) 0.81370(18) 0.62342(14) 0.0289(5) Uani 1 1 d .
H26 H 0.4784 0.8528 0.6589 0.035 Uiso 1 1 calc R
C27 C 0.54597(17) 0.82574(17) 0.53197(14) 0.0245(5) Uani 1 1 d .
H27 H 0.4860 0.8740 0.5049 0.029 Uiso 1 1 calc R
C28 C 0.52828(16) 0.70422(16) 0.35867(12) 0.0176(4) Uani 1 1 d .
C29 C 0.54679(17) 0.59041(16) 0.38699(13) 0.0217(5) Uani 1 1 d .
H29 H 0.6180 0.5543 0.4050 0.026 Uiso 1 1 calc R
C30 C 0.46250(18) 0.52870(17) 0.38933(14) 0.0256(5) Uani 1 1 d .
H30 H 0.4763 0.4507 0.4084 0.031 Uiso 1 1 calc R
C31 C 0.35852(18) 0.58105(17) 0.36388(13) 0.0260(5) Uani 1 1 d .
H31 H 0.3004 0.5391 0.3661 0.031 Uiso 1 1 calc R
C32 C 0.33895(17) 0.69328(18) 0.33551(14) 0.0259(5) Uani 1 1 d .
H32 H 0.2674 0.7290 0.3179 0.031 Uiso 1 1 calc R
C33 C 0.42357(16) 0.75499(16) 0.33242(13) 0.0220(5) Uani 1 1 d .
H33 H 0.4097 0.8327 0.3121 0.026 Uiso 1 1 calc R
C34 C 0.69622(17) 0.60405(16) 0.17911(13) 0.0197(4) Uani 1 1 d .
C35 C 0.75452(17) 0.50309(17) 0.21690(14) 0.0246(5) Uani 1 1 d .
H35 H 0.8245 0.5001 0.2371 0.029 Uiso 1 1 calc R
C36 C 0.71081(19) 0.40639(17) 0.22532(15) 0.0293(5) Uani 1 1 d .
H36 H 0.7509 0.3375 0.2511 0.035 Uiso 1 1 calc R
C37 C 0.6088(2) 0.41079(19) 0.19600(15) 0.0348(6) Uani 1 1 d .
H37 H 0.5788 0.3448 0.2017 0.042 Uiso 1 1 calc R
C38 C 0.55044(19) 0.51107(19) 0.15836(15) 0.0318(5) Uani 1 1 d .
H38 H 0.4808 0.5136 0.1377 0.038 Uiso 1 1 calc R
C39 C 0.59289(18) 0.60769(18) 0.15057(13) 0.0247(5) Uani 1 1 d .
H39 H 0.5516 0.6765 0.1258 0.030 Uiso 1 1 calc R
C40 C 0.86628(16) 0.73383(16) 0.07422(13) 0.0174(4) Uani 1 1 d .
C41 C 0.95020(17) 0.64125(17) 0.06148(13) 0.0219(5) Uani 1 1 d .
H41 H 0.9458 0.5744 0.1034 0.026 Uiso 1 1 calc R
C42 C 1.04019(17) 0.64474(18) -0.01130(14) 0.0265(5) Uani 1 1 d .
H42 H 1.0961 0.5803 -0.0197 0.032 Uiso 1 1 calc R
C43 C 1.04851(18) 0.74257(18) -0.07198(14) 0.0267(5) Uani 1 1 d .
H43 H 1.1111 0.7458 -0.1213 0.032 Uiso 1 1 calc R
C44 C 0.96566(17) 0.83496(17) -0.06041(14) 0.0254(5) Uani 1 1 d .
H44 H 0.9710 0.9021 -0.1019 0.031 Uiso 1 1 calc R
C45 C 0.87456(17) 0.83043(16) 0.01142(13) 0.0214(4) Uani 1 1 d .
H45 H 0.8169 0.8942 0.0179 0.026 Uiso 1 1 calc R
C46 C 1.02057(16) 0.48814(16) 0.29985(14) 0.0214(5) Uani 1 1 d .
C47 C 1.10675(17) 0.46349(17) 0.22606(14) 0.0237(5) Uani 1 1 d .
C48 C 1.12627(19) 0.35847(18) 0.20410(15) 0.0303(5) Uani 1 1 d .
H48 H 1.1813 0.3422 0.1526 0.036 Uiso 1 1 calc R
C49 C 1.0665(2) 0.27741(18) 0.25634(16) 0.0340(6) Uani 1 1 d .
H49 H 1.0794 0.2064 0.2401 0.041 Uiso 1 1 calc R
C50 C 0.98822(19) 0.29997(18) 0.33200(16) 0.0308(5) Uani 1 1 d .
H50 H 0.9502 0.2428 0.3691 0.037 Uiso 1 1 calc R
C51 C 0.96355(17) 0.40467(17) 0.35534(15) 0.0265(5) Uani 1 1 d .
C52 C 1.18169(18) 0.54589(18) 0.17326(14) 0.0301(5) Uani 1 1 d .
H52A H 1.2326 0.5153 0.1226 0.045 Uiso 1 1 calc R
H52B H 1.2287 0.5614 0.2120 0.045 Uiso 1 1 calc R
H52C H 1.1327 0.6146 0.1508 0.045 Uiso 1 1 calc R
C53 C 0.87761(19) 0.42538(18) 0.43844(15) 0.0361(6) Uani 1 1 d .
H53A H 0.8113 0.4805 0.4220 0.054 Uiso 1 1 calc R
H53B H 0.9142 0.4530 0.4780 0.054 Uiso 1 1 calc R
H53C H 0.8511 0.3562 0.4696 0.054 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
S Co P2 147.37(2) y
S Co P3 123.30(2) y
P2 Co P3 86.73(2) y
S Co P1 96.48(2) y
P2 Co P1 89.44(2) y
P3 Co P1 100.23(2) y
C7 P1 C10 104.06(8) ?
C7 P1 C16 107.03(9) ?
C10 P1 C16 101.72(8) ?
C7 P1 Co 107.93(6) ?
C10 P1 Co 115.20(6) ?
C16 P1 Co 119.60(6) ?
C8 P2 C22 109.10(9) ?
C8 P2 C28 106.94(9) ?
C22 P2 C28 101.14(8) ?
C8 P2 Co 113.01(6) ?
C22 P2 Co 107.71(6) ?
C28 P2 Co 118.08(6) ?
C9 P3 C34 110.45(9) ?
C9 P3 C40 105.74(9) ?
C34 P3 C40 103.87(9) ?
C9 P3 Co 112.86(6) ?
C34 P3 Co 109.79(7) ?
C40 P3 Co 113.71(6) ?
C46 S Co 114.64(6) y
C1 B C7 110.36(15) ?
C1 B C8 111.05(16) ?
C7 B C8 109.02(15) ?
C1 B C9 106.32(15) ?
C7 B C9 112.32(16) ?
C8 B C9 107.74(15) ?
C6 C1 C2 114.33(18) ?
C6 C1 B 125.44(17) ?
C2 C1 B 120.10(17) ?
C3 C2 C1 123.54(19) ?
C3 C2 H2 118.2 ?
C1 C2 H2 118.2 ?
C4 C3 C2 119.84(19) ?
C4 C3 H3 120.1 ?
C2 C3 H3 120.1 ?
C3 C4 C5 119.14(19) ?
C3 C4 H4 120.4 ?
C5 C4 H4 120.4 ?
C4 C5 C6 119.95(19) ?
C4 C5 H5 120.0 ?
C6 C5 H5 120.0 ?
C1 C6 C5 123.19(19) ?
C1 C6 H6 118.4 ?
C5 C6 H6 118.4 ?
B C7 P1 114.58(13) ?
B C7 H7A 108.6 ?
P1 C7 H7A 108.6 ?
B C7 H7B 108.6 ?
P1 C7 H7B 108.6 ?
H7A C7 H7B 107.6 ?
B C8 P2 112.31(13) ?
B C8 H8A 109.1 ?
P2 C8 H8A 109.1 ?
B C8 H8B 109.1 ?
P2 C8 H8B 109.1 ?
H8A C8 H8B 107.9 ?
B C9 P3 114.98(12) ?
B C9 H9A 108.5 ?
P3 C9 H9A 108.5 ?
B C9 H9B 108.5 ?
P3 C9 H9B 108.5 ?
H9A C9 H9B 107.5 ?
C15 C10 C11 118.29(18) ?
C15 C10 P1 118.22(14) ?
C11 C10 P1 123.45(15) ?
C12 C11 C10 120.25(19) ?
C12 C11 H11 119.9 ?
C10 C11 H11 119.9 ?
C13 C12 C11 120.79(19) ?
C13 C12 H12 119.6 ?
C11 C12 H12 119.6 ?
C12 C13 C14 119.36(18) ?
C12 C13 H13 120.3 ?
C14 C13 H13 120.3 ?
C15 C14 C13 120.25(19) ?
C15 C14 H14 119.9 ?
C13 C14 H14 119.9 ?
C14 C15 C10 121.06(18) ?
C14 C15 H15 119.5 ?
C10 C15 H15 119.5 ?
C21 C16 C17 118.52(18) ?
C21 C16 P1 123.32(15) ?
C17 C16 P1 118.16(15) ?
C18 C17 C16 120.5(2) ?
C18 C17 H17 119.8 ?
C16 C17 H17 119.7 ?
C19 C18 C17 120.2(2) ?
C19 C18 H18 119.9 ?
C17 C18 H18 119.9 ?
C20 C19 C18 119.9(2) ?
C20 C19 H19 120.0 ?
C18 C19 H19 120.0 ?
C19 C20 C21 120.2(2) ?
C19 C20 H20 119.9 ?
C21 C20 H20 119.9 ?
C20 C21 C16 120.64(19) ?
C20 C21 H21 119.7 ?
C16 C21 H21 119.7 ?
C27 C22 C23 118.87(18) ?
C27 C22 P2 120.91(15) ?
C23 C22 P2 120.21(15) ?
C24 C23 C22 120.85(19) ?
C24 C23 H23 119.6 ?
C22 C23 H23 119.6 ?
C25 C24 C23 119.89(19) ?
C25 C24 H24 120.1 ?
C23 C24 H24 120.1 ?
C26 C25 C24 119.62(19) ?
C26 C25 H25 120.2 ?
C24 C25 H25 120.2 ?
C25 C26 C27 120.5(2) ?
C25 C26 H26 119.7 ?
C27 C26 H26 119.7 ?
C22 C27 C26 120.22(19) ?
C22 C27 H27 119.9 ?
C26 C27 H27 119.9 ?
C29 C28 C33 118.47(17) ?
C29 C28 P2 118.26(14) ?
C33 C28 P2 123.27(15) ?
C28 C29 C30 120.79(19) ?
C28 C29 H29 119.6 ?
C30 C29 H29 119.6 ?
C31 C30 C29 119.77(19) ?
C31 C30 H30 120.1 ?
C29 C30 H30 120.1 ?
C32 C31 C30 120.20(18) ?
C32 C31 H31 119.9 ?
C30 C31 H31 119.9 ?
C31 C32 C33 120.09(19) ?
C31 C32 H32 120.0 ?
C33 C32 H32 120.0 ?
C32 C33 C28 120.68(19) ?
C32 C33 H33 119.7 ?
C28 C33 H33 119.7 ?
C35 C34 C39 119.39(18) ?
C35 C34 P3 118.04(15) ?
C39 C34 P3 122.46(15) ?
C34 C35 C36 120.3(2) ?
C34 C35 H35 119.9 ?
C36 C35 H35 119.9 ?
C37 C36 C35 119.9(2) ?
C37 C36 H36 120.1 ?
C35 C36 H36 120.1 ?
C38 C37 C36 120.1(2) ?
C38 C37 H37 120.0 ?
C36 C37 H37 120.0 ?
C37 C38 C39 120.4(2) ?
C37 C38 H38 119.8 ?
C39 C38 H38 119.8 ?
C38 C39 C34 120.0(2) ?
C38 C39 H39 120.0 ?
C34 C39 H39 120.0 ?
C41 C40 C45 118.14(18) ?
C41 C40 P3 119.84(15) ?
C45 C40 P3 121.91(15) ?
C42 C41 C40 121.11(19) ?
C42 C41 H41 119.4 ?
C40 C41 H41 119.4 ?
C41 C42 C43 119.9(2) ?
C41 C42 H42 120.1 ?
C43 C42 H42 120.1 ?
C44 C43 C42 119.7(2) ?
C44 C43 H43 120.2 ?
C42 C43 H43 120.2 ?
C43 C44 C45 120.24(19) ?
C43 C44 H44 119.9 ?
C45 C44 H44 119.9 ?
C44 C45 C40 120.94(19) ?
C44 C45 H45 119.5 ?
C40 C45 H45 119.5 ?
C51 C46 C47 120.20(19) ?
C51 C46 S 121.80(16) ?
C47 C46 S 117.98(15) ?
C48 C47 C46 118.92(19) ?
C48 C47 C52 119.29(19) ?
C46 C47 C52 121.72(19) ?
C49 C48 C47 120.8(2) ?
C49 C48 H48 119.6 ?
C47 C48 H48 119.6 ?
C50 C49 C48 119.8(2) ?
C50 C49 H49 120.1 ?
C48 C49 H49 120.1 ?
C49 C50 C51 121.4(2) ?
C49 C50 H50 119.3 ?
C51 C50 H50 119.3 ?
C50 C51 C46 118.6(2) ?
C50 C51 C53 119.54(19) ?
C46 C51 C53 121.90(19) ?
C47 C52 H52A 109.5 ?
C47 C52 H52B 109.5 ?
H52A C52 H52B 109.5 ?
C47 C52 H52C 109.5 ?
H52A C52 H52C 109.5 ?
H52B C52 H52C 109.5 ?
C51 C53 H53A 109.5 ?
C51 C53 H53B 109.5 ?
H53A C53 H53B 109.5 ?
C51 C53 H53C 109.5 ?
H53A C53 H53C 109.5 ?
H53B C53 H53C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co S 2.1673(6) y
Co P2 2.1990(6) y
Co P3 2.2076(6) y
Co P1 2.2514(6) y
P1 C7 1.8146(19) ?
P1 C10 1.8301(19) ?
P1 C16 1.832(2) ?
P2 C8 1.8026(18) ?
P2 C22 1.8257(19) ?
P2 C28 1.8374(18) ?
P3 C9 1.8072(19) ?
P3 C34 1.8300(19) ?
P3 C40 1.832(2) ?
S C46 1.781(2) y
B C1 1.626(3) ?
B C7 1.660(3) ?
B C8 1.672(3) ?
B C9 1.681(3) ?
C1 C6 1.389(3) ?
C1 C2 1.399(3) ?
C2 C3 1.381(3) ?
C2 H2 0.9500 ?
C3 C4 1.371(3) ?
C3 H3 0.9500 ?
C4 C5 1.376(3) ?
C4 H4 0.9500 ?
C5 C6 1.389(3) ?
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 C15 1.392(3) ?
C10 C11 1.393(3) ?
C11 C12 1.383(3) ?
C11 H11 0.9500 ?
C12 C13 1.378(3) ?
C12 H12 0.9500 ?
C13 C14 1.382(3) ?
C13 H13 0.9500 ?
C14 C15 1.376(3) ?
C14 H14 0.9500 ?
C15 H15 0.9500 ?
C16 C21 1.390(3) ?
C16 C17 1.392(3) ?
C17 C18 1.386(3) ?
C17 H17 0.9500 ?
C18 C19 1.380(3) ?
C18 H18 0.9500 ?
C19 C20 1.372(3) ?
C19 H19 0.9500 ?
C20 C21 1.388(3) ?
C20 H20 0.9500 ?
C21 H21 0.9500 ?
C22 C27 1.383(3) ?
C22 C23 1.388(3) ?
C23 C24 1.382(3) ?
C23 H23 0.9500 ?
C24 C25 1.380(3) ?
C24 H24 0.9500 ?
C25 C26 1.379(3) ?
C25 H25 0.9500 ?
C26 C27 1.385(3) ?
C26 H26 0.9500 ?
C27 H27 0.9500 ?
C28 C29 1.387(3) ?
C28 C33 1.389(3) ?
C29 C30 1.388(3) ?
C29 H29 0.9500 ?
C30 C31 1.381(3) ?
C30 H30 0.9500 ?
C31 C32 1.369(3) ?
C31 H31 0.9500 ?
C32 C33 1.389(3) ?
C32 H32 0.9500 ?
C33 H33 0.9500 ?
C34 C35 1.389(3) ?
C34 C39 1.394(3) ?
C35 C36 1.391(3) ?
C35 H35 0.9500 ?
C36 C37 1.383(3) ?
C36 H36 0.9500 ?
C37 C38 1.383(3) ?
C37 H37 0.9500 ?
C38 C39 1.384(3) ?
C38 H38 0.9500 ?
C39 H39 0.9500 ?
C40 C41 1.388(3) ?
C40 C45 1.392(3) ?
C41 C42 1.385(3) ?
C41 H41 0.9500 ?
C42 C43 1.387(3) ?
C42 H42 0.9500 ?
C43 C44 1.377(3) ?
C43 H43 0.9500 ?
C44 C45 1.384(3) ?
C44 H44 0.9500 ?
C45 H45 0.9500 ?
C46 C51 1.404(3) ?
C46 C47 1.408(3) ?
C47 C48 1.391(3) ?
C47 C52 1.504(3) ?
C48 C49 1.383(3) ?
C48 H48 0.9500 ?
C49 C50 1.376(3) ?
C49 H49 0.9500 ?
C50 C51 1.392(3) ?
C50 H50 0.9500 ?
C51 C53 1.500(3) ?
C52 H52A 0.9800 ?
C52 H52B 0.9800 ?
C52 H52C 0.9800 ?
C53 H53A 0.9800 ?
C53 H53B 0.9800 ?
C53 H53C 0.9800 ?
