#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:53:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178922 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/51/4115165.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_4115165
loop_
_publ_author_name
'David M. Jenkins'
'Theodore A. Betley'
'Jonas C. Peters'
_publ_section_title
;
 Oxidative Group Transfer to Co(I) Affords a Terminal Co(III) Imido
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11238
_journal_page_last               11239
_journal_paper_doi               10.1021/ja026852b
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C55 H51 B Co N P3'
_chemical_formula_weight         888.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.2060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1174(11)
_cell_length_b                   14.3252(11)
_cell_length_c                   22.3306(18)
_cell_measurement_temperature    96(2)
_cell_volume                     4489.6(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90790
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            wine
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.670
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.670
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          2.332
_refine_ls_shift/su_mean         0.138
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                7706
_reflns_number_total             10748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026852b_s3_1.cif
_cod_data_source_block           dmj05
_cod_database_code               4115165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co Co 0.306682(18) 0.334066(18) 0.221164(12) 0.02040(7) Uani 1 1 d .
P1 P 0.17885(3) 0.39091(3) 0.25342(2) 0.01879(11) Uani 1 1 d .
P2 P 0.22902(3) 0.22023(3) 0.17240(2) 0.01957(12) Uani 1 1 d .
P3 P 0.28532(3) 0.41817(3) 0.14050(2) 0.02092(12) Uani 1 1 d .
B B 0.08611(15) 0.35903(15) 0.13206(10) 0.0195(5) Uani 1 1 d .
N N 0.40307(11) 0.33484(11) 0.27068(7) 0.0226(4) Uani 1 1 d .
C1 C -0.01369(13) 0.36869(12) 0.08901(8) 0.0185(4) Uani 1 1 d .
C2 C -0.09219(13) 0.42026(13) 0.10299(8) 0.0222(4) Uani 1 1 d .
H2 H -0.0878 0.4530 0.1402 0.027 Uiso 1 1 calc R
C3 C -0.17680(13) 0.42577(14) 0.06463(8) 0.0248(4) Uani 1 1 d .
H3 H -0.2285 0.4617 0.0760 0.030 Uiso 1 1 calc R
C4 C -0.18582(14) 0.37943(13) 0.01039(9) 0.0249(4) Uani 1 1 d .
H4 H -0.2435 0.3827 -0.0157 0.030 Uiso 1 1 calc R
C5 C -0.10943(14) 0.32792(14) -0.00560(9) 0.0275(5) Uani 1 1 d .
H5 H -0.1143 0.2957 -0.0430 0.033 Uiso 1 1 calc R
C6 C -0.02589(14) 0.32338(13) 0.03298(9) 0.0246(4) Uani 1 1 d .
H6 H 0.0257 0.2879 0.0209 0.030 Uiso 1 1 calc R
C7 C 0.08126(13) 0.41559(13) 0.19614(8) 0.0188(4) Uani 1 1 d .
H7A H 0.0207 0.3995 0.2122 0.023 Uiso 1 1 calc R
H7B H 0.0803 0.4835 0.1878 0.023 Uiso 1 1 calc R
C8 C 0.10634(12) 0.24650(13) 0.14647(9) 0.0209(4) Uani 1 1 d .
H8A H 0.0873 0.2102 0.1094 0.025 Uiso 1 1 calc R
H8B H 0.0657 0.2260 0.1775 0.025 Uiso 1 1 calc R
C9 C 0.17322(12) 0.40209(13) 0.09470(8) 0.0198(4) Uani 1 1 d .
H9A H 0.1523 0.4630 0.0769 0.024 Uiso 1 1 calc R
H9B H 0.1832 0.3593 0.0611 0.024 Uiso 1 1 calc R
C10 C 0.19743(13) 0.49793(13) 0.29869(8) 0.0220(4) Uani 1 1 d .
C11 C 0.28407(16) 0.51553(18) 0.33100(12) 0.0566(8) Uani 1 1 d .
H11 H 0.3350 0.4726 0.3292 0.068 Uiso 1 1 calc R
C12 C 0.29805(17) 0.59498(19) 0.36608(14) 0.0712(10) Uani 1 1 d .
H12 H 0.3582 0.6056 0.3885 0.085 Uiso 1 1 calc R
C13 C 0.22600(15) 0.65865(15) 0.36888(10) 0.0366(5) Uani 1 1 d .
H13 H 0.2359 0.7131 0.3930 0.044 Uiso 1 1 calc R
C14 C 0.14029(15) 0.64272(14) 0.33658(8) 0.0273(5) Uani 1 1 d .
H14 H 0.0901 0.6866 0.3379 0.033 Uiso 1 1 calc R
C15 C 0.12552(14) 0.56318(14) 0.30182(8) 0.0246(4) Uani 1 1 d .
H15 H 0.0651 0.5530 0.2797 0.029 Uiso 1 1 calc R
C16 C 0.13667(14) 0.30808(13) 0.30736(8) 0.0219(4) Uani 1 1 d .
C17 C 0.19926(15) 0.28542(15) 0.35782(9) 0.0323(5) Uani 1 1 d .
H17 H 0.2594 0.3156 0.3643 0.039 Uiso 1 1 calc R
C18 C 0.17479(18) 0.21955(17) 0.39853(10) 0.0416(6) Uani 1 1 d .
H18 H 0.2173 0.2064 0.4335 0.050 Uiso 1 1 calc R
C19 C 0.08917(19) 0.17260(15) 0.38894(10) 0.0411(6) Uani 1 1 d .
H19 H 0.0733 0.1260 0.4165 0.049 Uiso 1 1 calc R
C20 C 0.02688(17) 0.19403(15) 0.33900(10) 0.0369(6) Uani 1 1 d .
H20 H -0.0323 0.1621 0.3322 0.044 Uiso 1 1 calc R
C21 C 0.04984(14) 0.26179(14) 0.29858(9) 0.0283(5) Uani 1 1 d .
H21 H 0.0059 0.2766 0.2647 0.034 Uiso 1 1 calc R
C22 C 0.22827(14) 0.11162(13) 0.21563(9) 0.0245(4) Uani 1 1 d .
C23 C 0.29323(16) 0.09808(14) 0.26617(9) 0.0322(5) Uani 1 1 d .
H23 H 0.3360 0.1468 0.2796 0.039 Uiso 1 1 calc R
C24 C 0.29625(18) 0.01381(16) 0.29728(10) 0.0421(6) Uani 1 1 d .
H24 H 0.3414 0.0047 0.3315 0.050 Uiso 1 1 calc R
C25 C 0.2334(2) -0.05648(16) 0.27819(11) 0.0466(7) Uani 1 1 d .
H25 H 0.2349 -0.1138 0.2997 0.056 Uiso 1 1 calc R
C26 C 0.16856(18) -0.04421(15) 0.22822(11) 0.0428(6) Uani 1 1 d .
H26 H 0.1258 -0.0932 0.2152 0.051 Uiso 1 1 calc R
C27 C 0.16538(15) 0.03992(14) 0.19667(10) 0.0328(5) Uani 1 1 d .
H27 H 0.1204 0.0484 0.1623 0.039 Uiso 1 1 calc R
C28 C 0.28458(13) 0.17867(12) 0.10656(8) 0.0205(4) Uani 1 1 d .
C29 C 0.38279(14) 0.17577(14) 0.10992(9) 0.0277(5) Uani 1 1 d .
H29 H 0.4196 0.1955 0.1458 0.033 Uiso 1 1 calc R
C30 C 0.42847(15) 0.14446(15) 0.06178(10) 0.0353(5) Uani 1 1 d .
H30 H 0.4961 0.1438 0.0648 0.042 Uiso 1 1 calc R
C31 C 0.37677(16) 0.11446(15) 0.00992(10) 0.0337(5) Uani 1 1 d .
H31 H 0.4082 0.0932 -0.0231 0.040 Uiso 1 1 calc R
C32 C 0.27870(16) 0.11536(16) 0.00600(10) 0.0358(5) Uani 1 1 d .
H32 H 0.2423 0.0939 -0.0296 0.043 Uiso 1 1 calc R
C33 C 0.23292(15) 0.14756(15) 0.05397(9) 0.0306(5) Uani 1 1 d .
H33 H 0.1653 0.1483 0.0507 0.037 Uiso 1 1 calc R
C34 C 0.38236(14) 0.40365(13) 0.09288(10) 0.0291(5) Uani 1 1 d .
C35 C 0.47448(15) 0.38542(15) 0.11946(12) 0.0406(6) Uani 1 1 d .
H35 H 0.4865 0.3810 0.1620 0.049 Uiso 1 1 calc R
C36 C 0.54853(17) 0.37376(18) 0.08420(16) 0.0569(8) Uani 1 1 d .
H36 H 0.6113 0.3623 0.1027 0.068 Uiso 1 1 calc R
C37 C 0.5313(2) 0.37873(18) 0.02265(16) 0.0621(9) Uani 1 1 d .
H37 H 0.5823 0.3705 -0.0014 0.074 Uiso 1 1 calc R
C38 C 0.44059(19) 0.39565(16) -0.00461(13) 0.0514(7) Uani 1 1 d .
H38 H 0.4291 0.3986 -0.0473 0.062 Uiso 1 1 calc R
C39 C 0.36569(16) 0.40836(14) 0.03044(10) 0.0357(5) Uani 1 1 d .
H39 H 0.3032 0.4202 0.0117 0.043 Uiso 1 1 calc R
C40 C 0.29661(14) 0.54109(13) 0.16285(9) 0.0235(4) Uani 1 1 d .
C41 C 0.37826(18) 0.56791(16) 0.19855(13) 0.0584(8) Uani 1 1 d .
H41 H 0.4280 0.5238 0.2077 0.070 Uiso 1 1 calc R
C42 C 0.38891(19) 0.65755(16) 0.22117(12) 0.0562(8) Uani 1 1 d .
H42 H 0.4454 0.6745 0.2458 0.067 Uiso 1 1 calc R
C43 C 0.31802(16) 0.72178(15) 0.20805(9) 0.0347(5) Uani 1 1 d .
H43 H 0.3245 0.7832 0.2241 0.042 Uiso 1 1 calc R
C44 C 0.23783(16) 0.69707(15) 0.17177(10) 0.0357(5) Uani 1 1 d .
H44 H 0.1890 0.7419 0.1620 0.043 Uiso 1 1 calc R
C45 C 0.22688(14) 0.60689(13) 0.14890(9) 0.0263(5) Uani 1 1 d .
H45 H 0.1709 0.5907 0.1235 0.032 Uiso 1 1 calc R
C46 C 0.47389(13) 0.34782(13) 0.31671(9) 0.0231(4) Uani 1 1 d .
C47 C 0.54228(14) 0.41826(13) 0.31473(9) 0.0265(5) Uani 1 1 d .
H47 H 0.5380 0.4600 0.2815 0.032 Uiso 1 1 calc R
C48 C 0.61569(15) 0.42808(15) 0.36024(10) 0.0366(6) Uani 1 1 d .
H48 H 0.6613 0.4763 0.3577 0.044 Uiso 1 1 calc R
C49 C 0.62425(17) 0.36887(17) 0.40956(10) 0.0395(6) Uani 1 1 d .
C50 C 0.55504(17) 0.30221(19) 0.41299(10) 0.0459(7) Uani 1 1 d .
H50 H 0.5583 0.2628 0.4474 0.055 Uiso 1 1 calc R
C51 C 0.48083(15) 0.29090(17) 0.36790(10) 0.0404(6) Uani 1 1 d .
H51 H 0.4342 0.2441 0.3717 0.048 Uiso 1 1 calc R
C52 C 0.7077(2) 0.37622(19) 0.45793(12) 0.0703(10) Uani 1 1 d .
H52A H 0.6862 0.4034 0.4944 0.105 Uiso 1 1 calc R
H52B H 0.7570 0.4161 0.4436 0.105 Uiso 1 1 calc R
H52C H 0.7340 0.3139 0.4671 0.105 Uiso 1 1 calc R
C53 C -0.00885(16) 0.41711(15) 0.46830(10) 0.0364(5) Uani 1 1 d .
H53 H -0.0151 0.3601 0.4465 0.044 Uiso 1 1 calc R
C54 C 0.04107(15) 0.49028(16) 0.44711(10) 0.0353(5) Uani 1 1 d .
H54 H 0.0696 0.4836 0.4107 0.042 Uiso 1 1 calc R
C55 C 0.04994(15) 0.57333(16) 0.47845(10) 0.0357(5) Uani 1 1 d .
H55 H 0.0841 0.6239 0.4635 0.043 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N Co P3 125.64(6) . .
N Co P1 115.32(6) . .
P3 Co P1 91.22(2) . .
N Co P2 131.89(6) . .
P3 Co P2 89.05(2) . .
P1 Co P2 93.14(2) . .
C7 P1 C16 108.29(9) . .
C7 P1 C10 106.14(9) . .
C16 P1 C10 102.43(9) . .
C7 P1 Co 115.77(6) . .
C16 P1 Co 108.38(6) . .
C10 P1 Co 114.86(6) . .
C8 P2 C22 106.62(9) . .
C8 P2 C28 106.76(9) . .
C22 P2 C28 100.00(8) . .
C8 P2 Co 114.58(6) . .
C22 P2 Co 113.69(7) . .
C28 P2 Co 113.90(6) . .
C9 P3 C40 108.80(9) . .
C9 P3 C34 108.74(9) . .
C40 P3 C34 102.62(9) . .
C9 P3 Co 115.86(6) . .
C40 P3 Co 107.97(6) . .
C34 P3 Co 111.98(7) . .
C1 B C7 110.88(15) . .
C1 B C8 108.50(15) . .
C7 B C8 109.28(15) . .
C1 B C9 108.07(15) . .
C7 B C9 110.60(15) . .
C8 B C9 109.47(15) . .
C46 N Co 169.49(14) . .
C2 C1 C6 114.87(17) . .
C2 C1 B 124.91(17) . .
C6 C1 B 120.23(16) . .
C1 C2 C3 122.74(18) . .
C1 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C4 C3 C2 120.35(18) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 118.93(18) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C6 C5 C4 119.94(18) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 123.17(18) . .
C5 C6 H6 118.4 . .
C1 C6 H6 118.4 . .
B C7 P1 114.61(12) . .
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 113.76(12) . .
B C8 H8A 108.8 . .
P2 C8 H8A 108.8 . .
B C8 H8B 108.8 . .
P2 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
B C9 P3 114.25(12) . .
B C9 H9A 108.7 . .
P3 C9 H9A 108.7 . .
B C9 H9B 108.7 . .
P3 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
C11 C10 C15 117.67(18) . .
C11 C10 P1 120.48(15) . .
C15 C10 P1 121.84(14) . .
C10 C11 C12 120.8(2) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C13 C12 C11 120.7(2) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.6 . .
C14 C13 C12 119.1(2) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C14 C15 120.53(19) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C10 121.14(18) . .
C14 C15 H15 119.4 . .
C10 C15 H15 119.4 . .
C21 C16 C17 118.42(19) . .
C21 C16 P1 124.06(15) . .
C17 C16 P1 117.32(15) . .
C18 C17 C16 120.7(2) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.7 . .
C19 C18 C17 120.6(2) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C20 C19 C18 119.3(2) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C19 C20 C21 120.6(2) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C20 C21 C16 120.5(2) . .
C20 C21 H21 119.8 . .
C16 C21 H21 119.8 . .
C23 C22 C27 119.15(19) . .
C23 C22 P2 120.40(16) . .
C27 C22 P2 120.39(16) . .
C22 C23 C24 120.6(2) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C25 C24 C23 119.7(2) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.1 . .
C26 C25 C24 120.5(2) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 120.2(2) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C22 C27 C26 119.9(2) . .
C22 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C33 117.98(18) . .
C29 C28 P2 118.61(15) . .
C33 C28 P2 123.38(15) . .
C28 C29 C30 121.06(19) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C31 C30 C29 120.5(2) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.8 . .
C30 C31 C32 119.4(2) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C31 C32 C33 120.2(2) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C28 C33 C32 120.92(19) . .
C28 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C39 C34 C35 119.0(2) . .
C39 C34 P3 121.31(16) . .
C35 C34 P3 119.67(18) . .
C36 C35 C34 120.5(3) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C37 C36 C35 120.0(3) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 120.5(2) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C37 C38 C39 120.0(3) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C34 C39 C38 120.0(2) . .
C34 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C45 C40 C41 118.17(19) . .
C45 C40 P3 123.94(15) . .
C41 C40 P3 117.81(16) . .
C42 C41 C40 121.3(2) . .
C42 C41 H41 119.3 . .
C40 C41 H41 119.4 . .
C43 C42 C41 119.9(2) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C44 C43 C42 119.5(2) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C43 C44 C45 120.7(2) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C40 C45 C44 120.35(19) . .
C40 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
N C46 C51 121.06(19) . .
N C46 C47 121.66(17) . .
C51 C46 C47 117.27(19) . .
C48 C47 C46 121.08(19) . .
C48 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C47 C48 C49 121.2(2) . .
C47 C48 H48 119.4 . .
C49 C48 H48 119.4 . .
C50 C49 C48 117.9(2) . .
C50 C49 C52 120.8(2) . .
C48 C49 C52 121.3(2) . .
C49 C50 C51 121.9(2) . .
C49 C50 H50 119.1 . .
C51 C50 H50 119.0 . .
C50 C51 C46 120.5(2) . .
C50 C51 H51 119.8 . .
C46 C51 H51 119.7 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 C55 119.8(2) . 3_566
C54 C53 H53 120.1 . .
C55 C53 H53 120.1 3_566 .
C53 C54 C55 120.3(2) . .
C53 C54 H54 119.8 . .
C55 C54 H54 119.8 . .
C54 C55 C53 119.8(2) . 3_566
C54 C55 H55 120.1 . .
C53 C55 H55 120.1 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N 1.6580(15) .
Co P3 2.1610(6) .
Co P1 2.1725(6) .
Co P2 2.1884(6) .
P1 C7 1.8106(18) .
P1 C16 1.835(2) .
P1 C10 1.8395(19) .
P2 C8 1.8054(18) .
P2 C22 1.8317(19) .
P2 C28 1.8387(19) .
P3 C9 1.8037(18) .
P3 C40 1.8324(19) .
P3 C34 1.835(2) .
B C1 1.624(3) .
B C7 1.652(3) .
B C8 1.662(3) .
B C9 1.677(3) .
N C46 1.367(2) .
C1 C2 1.395(3) .
C1 C6 1.404(3) .
C2 C3 1.395(2) .
C2 H2 0.9500 .
C3 C4 1.375(3) .
C3 H3 0.9500 .
C4 C5 1.385(3) .
C4 H4 0.9500 .
C5 C6 1.385(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 C11 1.374(3) .
C10 C15 1.387(3) .
C11 C12 1.384(3) .
C11 H11 0.9500 .
C12 C13 1.373(3) .
C12 H12 0.9500 .
C13 C14 1.359(3) .
C13 H13 0.9500 .
C14 C15 1.382(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.389(3) .
C16 C17 1.393(3) .
C17 C18 1.380(3) .
C17 H17 0.9500 .
C18 C19 1.380(3) .
C18 H18 0.9500 .
C19 C20 1.378(3) .
C19 H19 0.9500 .
C20 C21 1.388(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.389(3) .
C22 C27 1.393(3) .
C23 C24 1.391(3) .
C23 H23 0.9500 .
C24 C25 1.378(3) .
C24 H24 0.9500 .
C25 C26 1.376(3) .
C25 H25 0.9500 .
C26 C27 1.394(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.381(3) .
C28 C33 1.387(3) .
C29 C30 1.387(3) .
C29 H29 0.9500 .
C30 C31 1.370(3) .
C30 H30 0.9500 .
C31 C32 1.378(3) .
C31 H31 0.9500 .
C32 C33 1.388(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C39 1.390(3) .
C34 C35 1.395(3) .
C35 C36 1.385(3) .
C35 H35 0.9500 .
C36 C37 1.372(4) .
C36 H36 0.9500 .
C37 C38 1.379(4) .
C37 H37 0.9500 .
C38 C39 1.394(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.374(3) .
C40 C41 1.383(3) .
C41 C42 1.382(3) .
C41 H41 0.9500 .
C42 C43 1.368(3) .
C42 H42 0.9500 .
C43 C44 1.366(3) .
C43 H43 0.9500 .
C44 C45 1.392(3) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C51 1.399(3) .
C46 C47 1.401(3) .
C47 C48 1.378(3) .
C47 H47 0.9500 .
C48 C49 1.385(3) .
C48 H48 0.9500 .
C49 C50 1.374(3) .
C49 C52 1.514(3) .
C50 C51 1.382(3) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.375(3) .
C53 C55 1.385(3) 3_566
C53 H53 0.9500 .
C54 C55 1.379(3) .
C54 H54 0.9500 .
C55 C53 1.385(3) 3_566
C55 H55 0.9500 .
