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#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517483.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_4517483
loop_
_publ_author_name
'Chen, Jia-Feng'
'Li, Changkun'
_publ_section_title
;
 Cobalt-Catalyzed gem-Cross-Dimerization of Terminal Alkynes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3881
_journal_paper_doi               10.1021/acscatal.9b05078
_journal_year                    2020
_chemical_formula_moiety         'C54 H47 Co O4 P3, 0.5(C6 H14), C4 H4 O'
_chemical_formula_sum            'C61 H58 Co O5 P3'
_chemical_formula_weight         1022.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.52
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2940(8)
_cell_length_b                   15.9747(8)
_cell_length_c                   22.8893(12)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.76
_cell_measurement_theta_min      3.07
_cell_volume                     5270.8(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            161641
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.787
_diffrn_reflns_theta_min         3.065
_exptl_absorpt_coefficient_mu    3.801
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6457
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0382
_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)+(0.0711P)²+2.2563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8979
_reflns_number_total             9729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs9b05078_si_002.cif
_cod_data_source_block           ta_a
_cod_original_cell_volume        5270.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517483
_shelx_shelxl_version_number     2018/3
_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   0.517
_shelx_estimated_absorpt_t_max   0.517
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.53804(2) 0.20858(2) 0.30573(2) 0.02566(9) Uani 1 1 d . . . . .
C1 C 0.40696(15) 0.02772(13) 0.24085(10) 0.0390(5) Uani 1 1 d . . . . .
O1 O 0.61519(10) 0.12248(8) 0.36256(6) 0.0346(3) Uani 1 1 d . . . . .
P1 P 0.65081(3) 0.23162(3) 0.26007(2) 0.02715(11) Uani 1 1 d . . . . .
P3 P 0.42199(3) 0.29037(3) 0.25500(2) 0.02842(12) Uani 1 1 d . . . . .
C3 C 0.34754(18) -0.01395(15) 0.17968(11) 0.0511(6) Uani 1 1 d . . . . .
H3A H 0.305698 0.027703 0.153200 0.077 Uiso 1 1 calc R U . . .
H3B H 0.310997 -0.059447 0.188701 0.077 Uiso 1 1 calc R U . . .
H3C H 0.388174 -0.036574 0.158273 0.077 Uiso 1 1 calc R U . . .
O3 O 0.57136(9) 0.28456(8) 0.37479(6) 0.0313(3) Uani 1 1 d . . . . .
P2 P 0.47907(3) 0.11859(3) 0.23076(2) 0.02906(12) Uani 1 1 d . . . . .
C2 C 0.33960(17) 0.06406(15) 0.27090(12) 0.0486(6) Uani 1 1 d . . . . .
H2A H 0.299937 0.105983 0.243254 0.073 Uiso 1 1 calc R U . . .
H2B H 0.374794 0.090405 0.310438 0.073 Uiso 1 1 calc R U . . .
H2C H 0.300976 0.019054 0.278231 0.073 Uiso 1 1 calc R U . . .
O2 O 0.50200(10) 0.12536(10) 0.40304(8) 0.0465(4) Uani 1 1 d . . . . .
O4 O 0.66295(12) 0.37873(10) 0.35139(7) 0.0462(4) Uani 1 1 d . . . . .
C4 C 0.47152(18) -0.03649(14) 0.28434(11) 0.0480(6) Uani 1 1 d . . . . .
H4A H 0.434295 -0.080899 0.293998 0.072 Uiso 1 1 calc R U . . .
H4B H 0.508749 -0.008652 0.322756 0.072 Uiso 1 1 calc R U . . .
H4C H 0.512697 -0.060857 0.264017 0.072 Uiso 1 1 calc R U . . .
C9 C 0.16427(15) 0.26133(15) 0.27156(12) 0.0470(5) Uani 1 1 d . . . . .
H9 H 0.101265 0.260307 0.245341 0.056 Uiso 1 1 calc R U . . .
C8 C 0.18642(16) 0.24649(17) 0.33390(13) 0.0538(6) Uani 1 1 d . . . . .
H8 H 0.138779 0.234341 0.350654 0.065 Uiso 1 1 calc R U . . .
C7 C 0.27828(16) 0.24918(18) 0.37253(12) 0.0538(6) Uani 1 1 d . . . . .
H7 H 0.292992 0.240307 0.415791 0.065 Uiso 1 1 calc R U . . .
C6 C 0.34823(15) 0.26462(16) 0.34862(11) 0.0433(5) Uani 1 1 d . . . . .
H6 H 0.411050 0.265729 0.375162 0.052 Uiso 1 1 calc R U . . .
O5 O -0.0202(4) 0.2573(3) 0.13873(18) 0.190(3) Uani 1 1 d . . . . .
C5 C 0.32628(14) 0.27860(12) 0.28528(10) 0.0339(4) Uani 1 1 d . . . . .
C12 C 0.46720(15) 0.44173(14) 0.20903(11) 0.0396(5) Uani 1 1 d . . . . .
H12 H 0.472643 0.409829 0.175379 0.047 Uiso 1 1 calc R U . . .
C11 C 0.43895(13) 0.40332(12) 0.25416(10) 0.0343(4) Uani 1 1 d . . . . .
C10 C 0.23367(14) 0.27778(13) 0.24691(11) 0.0390(5) Uani 1 1 d . . . . .
H10 H 0.218244 0.288532 0.203820 0.047 Uiso 1 1 calc R U . . .
C13 C 0.48752(18) 0.52672(14) 0.21302(12) 0.0493(6) Uani 1 1 d . . . . .
H13 H 0.506176 0.552609 0.181713 0.059 Uiso 1 1 calc R U . . .
C14 C 0.48104(19) 0.57367(15) 0.26136(13) 0.0566(6) Uani 1 1 d . . . . .
H14 H 0.496040 0.631568 0.264143 0.068 Uiso 1 1 calc R U . . .
C18 C 0.40484(13) 0.17659(12) 0.16312(9) 0.0313(4) Uani 1 1 d . . . . .
C17 C 0.37677(13) 0.25675(12) 0.17458(9) 0.0317(4) Uani 1 1 d . . . . .
C16 C 0.43115(19) 0.45135(15) 0.30241(12) 0.0509(6) Uani 1 1 d . . . . .
H16 H 0.411006 0.426209 0.333321 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4525(2) 0.53579(16) 0.30600(14) 0.0634(7) Uani 1 1 d . . . . .
H15 H 0.447327 0.567999 0.339596 0.076 Uiso 1 1 calc R U . . .
C19 C 0.37831(15) 0.14723(13) 0.10224(9) 0.0379(4) Uani 1 1 d . . . . .
H19 H 0.398025 0.093447 0.094021 0.045 Uiso 1 1 calc R U . . .
C20 C 0.32362(17) 0.19577(15) 0.05385(10) 0.0451(5) Uani 1 1 d . . . . .
H20 H 0.306633 0.175576 0.012513 0.054 Uiso 1 1 calc R U . . .
C21 C 0.29351(17) 0.27378(15) 0.06547(11) 0.0479(6) Uani 1 1 d . . . . .
H21 H 0.254598 0.306296 0.032146 0.058 Uiso 1 1 calc R U . . .
C22 C 0.31978(15) 0.30461(14) 0.12531(10) 0.0414(5) Uani 1 1 d . . . . .
H22 H 0.299143 0.358278 0.132979 0.050 Uiso 1 1 calc R U . . .
C23 C 0.63864(13) 0.30812(12) 0.19852(9) 0.0306(4) Uani 1 1 d . . . . .
C24 C 0.58651(16) 0.29028(13) 0.13712(10) 0.0382(5) Uani 1 1 d . . . . .
H24 H 0.560838 0.235996 0.126289 0.046 Uiso 1 1 calc R U . . .
C25 C 0.57188(18) 0.35135(16) 0.09171(10) 0.0490(6) Uani 1 1 d . . . . .
H25 H 0.535407 0.338867 0.050115 0.059 Uiso 1 1 calc R U . . .
C26 C 0.61008(18) 0.43028(16) 0.10662(11) 0.0508(6) Uani 1 1 d . . . . .
H26 H 0.600281 0.471799 0.075367 0.061 Uiso 1 1 calc R U . . .
C27 C 0.66253(17) 0.44836(15) 0.16722(11) 0.0467(5) Uani 1 1 d . . . . .
H27 H 0.689787 0.502166 0.177516 0.056 Uiso 1 1 calc R U . . .
C28 C 0.67559(14) 0.38822(13) 0.21314(10) 0.0372(4) Uani 1 1 d . . . . .
H28 H 0.710033 0.401801 0.254926 0.045 Uiso 1 1 calc R U . . .
C29 C 0.77328(13) 0.24021(13) 0.30911(9) 0.0336(4) Uani 1 1 d . . . . .
C30 C 0.79813(16) 0.21334(16) 0.37001(11) 0.0457(5) Uani 1 1 d . . . . .
H30 H 0.751509 0.195845 0.386274 0.055 Uiso 1 1 calc R U . . .
C31 C 0.89084(18) 0.2118(2) 0.40756(12) 0.0619(8) Uani 1 1 d . . . . .
H31 H 0.907029 0.192975 0.449204 0.074 Uiso 1 1 calc R U . . .
C32 C 0.95953(17) 0.2373(2) 0.38481(13) 0.0607(7) Uani 1 1 d . . . . .
H32 H 1.022830 0.235044 0.410367 0.073 Uiso 1 1 calc R U . . .
C33 C 0.93558(15) 0.26623(17) 0.32473(12) 0.0498(6) Uani 1 1 d . . . . .
H33 H 0.982376 0.285296 0.309156 0.060 Uiso 1 1 calc R U . . .
C34 C 0.84311(14) 0.26749(15) 0.28691(11) 0.0404(5) Uani 1 1 d . . . . .
H34 H 0.827217 0.287138 0.245484 0.049 Uiso 1 1 calc R U . . .
C35 C 0.65186(14) 0.13296(12) 0.21915(9) 0.0319(4) Uani 1 1 d . . . . .
C36 C 0.57403(14) 0.08005(12) 0.20635(8) 0.0322(4) Uani 1 1 d . . . . .
C37 C 0.57438(16) 0.00376(13) 0.17586(9) 0.0405(5) Uani 1 1 d . . . . .
H37 H 0.522293 -0.032486 0.166789 0.049 Uiso 1 1 calc R U . . .
C38 C 0.64973(18) -0.01904(14) 0.15896(10) 0.0458(5) Uani 1 1 d . . . . .
H38 H 0.649153 -0.070972 0.138614 0.055 Uiso 1 1 calc R U . . .
C39 C 0.72595(17) 0.03301(14) 0.17138(10) 0.0446(5) Uani 1 1 d . . . . .
H39 H 0.777588 0.016913 0.159699 0.053 Uiso 1 1 calc R U . . .
C40 C 0.72666(16) 0.10901(14) 0.20104(10) 0.0399(5) Uani 1 1 d . . . . .
H40 H 0.778729 0.145095 0.209067 0.048 Uiso 1 1 calc R U . . .
C41 C 0.58106(14) 0.10587(12) 0.40527(9) 0.0344(4) Uani 1 1 d . . . . .
C42 C 0.64388(14) 0.05879(12) 0.46062(9) 0.0343(4) Uani 1 1 d . . . . .
C43 C 0.61383(17) 0.04206(17) 0.50985(11) 0.0508(6) Uani 1 1 d . . . . .
H43 H 0.554092 0.060256 0.508590 0.061 Uiso 1 1 calc R U . . .
C44 C 0.6703(2) -0.00128(18) 0.56139(12) 0.0614(7) Uani 1 1 d . . . . .
H44 H 0.647916 -0.013998 0.594408 0.074 Uiso 1 1 calc R U . . .
C45 C 0.7569(2) -0.02558(17) 0.56501(11) 0.0586(7) Uani 1 1 d . . . . .
H45 H 0.795395 -0.054343 0.600657 0.070 Uiso 1 1 calc R U . . .
C46 C 0.7885(2) -0.0084(2) 0.51701(13) 0.0678(8) Uani 1 1 d . . . . .
H46 H 0.849384 -0.024725 0.519602 0.081 Uiso 1 1 calc R U . . .
C47 C 0.73190(18) 0.03284(17) 0.46438(11) 0.0522(6) Uani 1 1 d . . . . .
H47 H 0.753866 0.043243 0.430837 0.063 Uiso 1 1 calc R U . . .
C48 C 0.62091(13) 0.35122(12) 0.38451(9) 0.0320(4) Uani 1 1 d . . . . .
C49 C 0.62364(13) 0.39710(13) 0.44260(9) 0.0352(4) Uani 1 1 d . . . . .
C50 C 0.6681(2) 0.47291(16) 0.45769(12) 0.0539(6) Uani 1 1 d . . . . .
H50 H 0.698148 0.496480 0.431300 0.065 Uiso 1 1 calc R U . . .
C51 C 0.6699(2) 0.51562(18) 0.51116(13) 0.0647(7) Uani 1 1 d . . . . .
H51 H 0.700177 0.568268 0.520769 0.078 Uiso 1 1 calc R U . . .
C52 C 0.6286(2) 0.4822(2) 0.54900(13) 0.0695(8) Uani 1 1 d . . . . .
H52 H 0.628978 0.511715 0.585112 0.083 Uiso 1 1 calc R U . . .
C53 C 0.5857(2) 0.4054(2) 0.53586(14) 0.0788(10) Uani 1 1 d . . . . .
H53 H 0.557641 0.381706 0.563287 0.095 Uiso 1 1 calc R U . . .
C54 C 0.58340(18) 0.36267(19) 0.48266(11) 0.0561(6) Uani 1 1 d . . . . .
H54 H 0.554020 0.309542 0.473806 0.067 Uiso 1 1 calc R U . . .
C55 C 0.6403(2) 0.1530(2) 0.01462(16) 0.0777(9) Uani 1 1 d . . . . .
H55A H 0.638393 0.150809 -0.028566 0.117 Uiso 1 1 calc R U . . .
H55B H 0.695419 0.123311 0.040998 0.117 Uiso 1 1 calc R U . . .
H55C H 0.642788 0.211498 0.027973 0.117 Uiso 1 1 calc R U . . .
C56 C 0.5532(2) 0.11141(19) 0.02004(14) 0.0639(7) Uani 1 1 d . . . . .
H56A H 0.556271 0.112226 0.063936 0.077 Uiso 1 1 calc R U . . .
H56B H 0.497928 0.143921 -0.004332 0.077 Uiso 1 1 calc R U . . .
C57 C 0.54266(19) 0.02104(19) -0.00315(12) 0.0611(7) Uani 1 1 d . . . . .
H57A H 0.538505 0.020368 -0.047252 0.073 Uiso 1 1 calc R U . . .
H57B H 0.598479 -0.011164 0.020710 0.073 Uiso 1 1 calc R U . . .
C58 C 0.0124(4) 0.2957(3) 0.0947(3) 0.1270(19) Uani 1 1 d . . . . .
H58 H 0.072671 0.316686 0.099899 0.152 Uiso 1 1 calc R U . . .
C59 C -0.0689(4) 0.2951(5) 0.0394(3) 0.160(3) Uani 1 1 d . . . . .
H59 H -0.067919 0.294570 -0.001837 0.192 Uiso 1 1 calc R U . . .
C60 C -0.1474(4) 0.2955(5) 0.0556(2) 0.151(3) Uani 1 1 d . . . . .
H60 H -0.208297 0.311158 0.030590 0.182 Uiso 1 1 calc R U . . .
C61 C -0.1167(7) 0.2663(7) 0.1197(3) 0.259(6) Uani 1 1 d . . . . .
H61 H -0.155059 0.255549 0.144019 0.310 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
_geom_angle_publ_flag
O3 Co1 O1 87.85(6) . . ?
O3 Co1 P2 170.49(4) . . ?
O1 Co1 P2 93.31(4) . . ?
O3 Co1 P3 90.26(4) . . ?
O1 Co1 P3 162.82(5) . . ?
P2 Co1 P3 85.85(2) . . ?
O3 Co1 P1 103.71(4) . . ?
O1 Co1 P1 92.09(4) . . ?
P2 Co1 P1 85.69(2) . . ?
P3 Co1 P1 104.94(2) . . ?
C2 C1 C4 110.19(19) . . ?
C2 C1 C3 106.89(19) . . ?
C4 C1 C3 110.87(18) . . ?
C2 C1 P2 105.80(14) . . ?
C4 C1 P2 108.55(15) . . ?
C3 C1 P2 114.38(15) . . ?
C41 O1 Co1 109.81(12) . . ?
C23 P1 C35 101.35(9) . . ?
C23 P1 C29 103.97(9) . . ?
C35 P1 C29 101.23(9) . . ?
C23 P1 Co1 123.56(6) . . ?
C35 P1 Co1 103.15(7) . . ?
C29 P1 Co1 119.64(7) . . ?
C17 P3 C11 106.79(9) . . ?
C17 P3 C5 105.77(9) . . ?
C11 P3 C5 103.93(9) . . ?
C17 P3 Co1 109.04(7) . . ?
C11 P3 Co1 120.08(7) . . ?
C5 P3 Co1 110.28(7) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C48 O3 Co1 130.23(12) . . ?
C36 P2 C18 104.05(9) . . ?
C36 P2 C1 109.60(10) . . ?
C18 P2 C1 105.66(9) . . ?
C36 P2 Co1 107.42(6) . . ?
C18 P2 Co1 107.85(7) . . ?
C1 P2 Co1 120.99(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C61 O5 C58 108.8(4) . . ?
C6 C5 C10 119.65(19) . . ?
C6 C5 P3 117.81(15) . . ?
C10 C5 P3 122.41(17) . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C16 C11 C12 118.7(2) . . ?
C16 C11 P3 119.35(17) . . ?
C12 C11 P3 121.71(16) . . ?
C9 C10 C5 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C19 C18 C17 119.23(18) . . ?
C19 C18 P2 124.33(16) . . ?
C17 C18 P2 116.40(14) . . ?
C22 C17 C18 119.67(19) . . ?
C22 C17 P3 125.34(16) . . ?
C18 C17 P3 114.98(14) . . ?
C11 C16 C15 120.5(2) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C28 C23 C24 118.64(18) . . ?
C28 C23 P1 120.02(15) . . ?
C24 C23 P1 121.15(15) . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C30 C29 C34 118.48(19) . . ?
C30 C29 P1 118.19(16) . . ?
C34 C29 P1 123.21(16) . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.8(2) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C40 C35 C36 119.59(18) . . ?
C40 C35 P1 122.35(16) . . ?
C36 C35 P1 118.07(14) . . ?
C37 C36 C35 118.72(19) . . ?
C37 C36 P2 125.38(17) . . ?
C35 C36 P2 115.89(14) . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.6(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.7(2) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C35 120.8(2) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
O2 C41 O1 124.08(19) . . ?
O2 C41 C42 120.04(19) . . ?
O1 C41 C42 115.87(17) . . ?
C43 C42 C47 118.3(2) . . ?
C43 C42 C41 119.4(2) . . ?
C47 C42 C41 122.31(19) . . ?
C42 C43 C44 120.5(2) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 120.7(2) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.6(2) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 120.4(2) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
O4 C48 O3 126.25(18) . . ?
O4 C48 C49 120.33(18) . . ?
O3 C48 C49 113.42(16) . . ?
C50 C49 C54 118.5(2) . . ?
C50 C49 C48 121.03(19) . . ?
C54 C49 C48 120.4(2) . . ?
C49 C50 C51 120.9(2) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 120.4(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.1(3) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C55 112.1(2) . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C57 C57 C56 112.3(3) 3_655 . ?
C57 C57 H57A 109.1 3_655 . ?
C56 C57 H57A 109.1 . . ?
C57 C57 H57B 109.1 3_655 . ?
C56 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
O5 C58 C59 102.5(5) . . ?
O5 C58 H58 128.7 . . ?
C59 C58 H58 128.7 . . ?
C60 C59 C58 109.8(6) . . ?
C60 C59 H59 125.1 . . ?
C58 C59 H59 125.1 . . ?
C59 C60 C61 104.7(6) . . ?
C59 C60 H60 127.7 . . ?
C61 C60 H60 127.7 . . ?
O5 C61 C60 107.3(6) . . ?
O5 C61 H61 126.4 . . ?
C60 C61 H61 126.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.9219(13) . ?
Co1 O1 1.9876(13) . ?
Co1 P2 2.1888(5) . ?
Co1 P3 2.1975(5) . ?
Co1 P1 2.3252(5) . ?
C1 C2 1.531(3) . ?
C1 C4 1.537(3) . ?
C1 C3 1.542(3) . ?
C1 P2 1.883(2) . ?
O1 C41 1.280(2) . ?
P1 C23 1.827(2) . ?
P1 C35 1.8361(19) . ?
P1 C29 1.839(2) . ?
P3 C17 1.818(2) . ?
P3 C11 1.824(2) . ?
P3 C5 1.827(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O3 C48 1.283(2) . ?
P2 C36 1.828(2) . ?
P2 C18 1.8357(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O2 C41 1.233(3) . ?
O4 C48 1.227(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 C8 1.372(4) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C8 C7 1.388(4) . ?
C8 H8 0.9500 . ?
C7 C6 1.377(3) . ?
C7 H7 0.9500 . ?
C6 C5 1.393(3) . ?
C6 H6 0.9500 . ?
O5 C61 1.399(11) . ?
O5 C58 1.406(7) . ?
C5 C10 1.395(3) . ?
C12 C11 1.389(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C11 C16 1.382(3) . ?
C10 H10 0.9500 . ?
C13 C14 1.367(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C18 C19 1.396(3) . ?
C18 C17 1.403(3) . ?
C17 C22 1.400(3) . ?
C16 C15 1.384(4) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.394(3) . ?
C23 C24 1.394(3) . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 C34 1.397(3) . ?
C30 C31 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.394(3) . ?
C35 C36 1.409(3) . ?
C36 C37 1.405(3) . ?
C37 C38 1.381(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.510(3) . ?
C42 C43 1.378(3) . ?
C42 C47 1.383(3) . ?
C43 C44 1.391(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.356(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.507(3) . ?
C49 C50 1.376(3) . ?
C49 C54 1.378(3) . ?
C50 C51 1.394(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.341(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.530(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.528(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C57 1.517(6) 3_655 ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.447(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.369(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.460(8) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 P2 C36 171.24(14) . . . . ?
C4 C1 P2 C36 52.99(17) . . . . ?
C3 C1 P2 C36 -71.38(19) . . . . ?
C2 C1 P2 C18 -77.19(16) . . . . ?
C4 C1 P2 C18 164.56(15) . . . . ?
C3 C1 P2 C18 40.2(2) . . . . ?
C2 C1 P2 Co1 45.47(17) . . . . ?
C4 C1 P2 Co1 -72.78(17) . . . . ?
C3 C1 P2 Co1 162.85(15) . . . . ?
C10 C9 C8 C7 1.0(4) . . . . ?
C9 C8 C7 C6 -1.7(4) . . . . ?
C8 C7 C6 C5 0.8(4) . . . . ?
C7 C6 C5 C10 0.8(3) . . . . ?
C7 C6 C5 P3 -175.2(2) . . . . ?
C17 P3 C5 C6 152.92(18) . . . . ?
C11 P3 C5 C6 -94.79(19) . . . . ?
Co1 P3 C5 C6 35.16(19) . . . . ?
C17 P3 C5 C10 -22.87(19) . . . . ?
C11 P3 C5 C10 89.42(18) . . . . ?
Co1 P3 C5 C10 -140.63(16) . . . . ?
C13 C12 C11 C16 0.4(3) . . . . ?
C13 C12 C11 P3 -174.16(17) . . . . ?
C17 P3 C11 C16 150.49(18) . . . . ?
C5 P3 C11 C16 38.9(2) . . . . ?
Co1 P3 C11 C16 -84.85(19) . . . . ?
C17 P3 C11 C12 -35.03(19) . . . . ?
C5 P3 C11 C12 -146.58(17) . . . . ?
Co1 P3 C11 C12 89.63(18) . . . . ?
C8 C9 C10 C5 0.5(3) . . . . ?
C6 C5 C10 C9 -1.4(3) . . . . ?
P3 C5 C10 C9 174.30(17) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C36 P2 C18 C19 45.70(19) . . . . ?
C1 P2 C18 C19 -69.72(19) . . . . ?
Co1 P2 C18 C19 159.58(16) . . . . ?
C36 P2 C18 C17 -131.92(15) . . . . ?
C1 P2 C18 C17 112.66(16) . . . . ?
Co1 P2 C18 C17 -18.04(16) . . . . ?
C19 C18 C17 C22 2.5(3) . . . . ?
P2 C18 C17 C22 -179.74(16) . . . . ?
C19 C18 C17 P3 -176.15(15) . . . . ?
P2 C18 C17 P3 1.6(2) . . . . ?
C11 P3 C17 C22 -31.8(2) . . . . ?
C5 P3 C17 C22 78.4(2) . . . . ?
Co1 P3 C17 C22 -163.00(17) . . . . ?
C11 P3 C17 C18 146.73(15) . . . . ?
C5 P3 C17 C18 -103.00(15) . . . . ?
Co1 P3 C17 C18 15.58(16) . . . . ?
C12 C11 C16 C15 -0.9(4) . . . . ?
P3 C11 C16 C15 173.7(2) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C11 C16 C15 C14 0.6(5) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
P2 C18 C19 C20 -178.75(17) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C22 1.6(4) . . . . ?
C20 C21 C22 C17 -0.3(4) . . . . ?
C18 C17 C22 C21 -1.8(3) . . . . ?
P3 C17 C22 C21 176.73(18) . . . . ?
C35 P1 C23 C28 -150.69(16) . . . . ?
C29 P1 C23 C28 -45.94(18) . . . . ?
Co1 P1 C23 C28 95.01(16) . . . . ?
C35 P1 C23 C24 34.44(19) . . . . ?
C29 P1 C23 C24 139.19(17) . . . . ?
Co1 P1 C23 C24 -79.87(18) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
P1 C23 C24 C25 174.88(18) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C26 C27 C28 C23 2.1(4) . . . . ?
C24 C23 C28 C27 -1.5(3) . . . . ?
P1 C23 C28 C27 -176.50(17) . . . . ?
C23 P1 C29 C30 157.90(18) . . . . ?
C35 P1 C29 C30 -97.26(18) . . . . ?
Co1 P1 C29 C30 15.1(2) . . . . ?
C23 P1 C29 C34 -26.3(2) . . . . ?
C35 P1 C29 C34 78.6(2) . . . . ?
Co1 P1 C29 C34 -169.09(16) . . . . ?
C34 C29 C30 C31 -1.5(4) . . . . ?
P1 C29 C30 C31 174.5(2) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C33 1.3(5) . . . . ?
C31 C32 C33 C34 -1.7(4) . . . . ?
C32 C33 C34 C29 0.4(4) . . . . ?
C30 C29 C34 C33 1.2(3) . . . . ?
P1 C29 C34 C33 -174.65(18) . . . . ?
C23 P1 C35 C40 71.06(18) . . . . ?
C29 P1 C35 C40 -35.85(18) . . . . ?
Co1 P1 C35 C40 -160.19(15) . . . . ?
C23 P1 C35 C36 -109.38(15) . . . . ?
C29 P1 C35 C36 143.71(15) . . . . ?
Co1 P1 C35 C36 19.37(16) . . . . ?
C40 C35 C36 C37 0.5(3) . . . . ?
P1 C35 C36 C37 -179.08(14) . . . . ?
C40 C35 C36 P2 -178.81(15) . . . . ?
P1 C35 C36 P2 1.6(2) . . . . ?
C18 P2 C36 C37 -88.72(18) . . . . ?
C1 P2 C36 C37 23.9(2) . . . . ?
Co1 P2 C36 C37 157.10(15) . . . . ?
C18 P2 C36 C35 90.53(15) . . . . ?
C1 P2 C36 C35 -156.85(14) . . . . ?
Co1 P2 C36 C35 -23.65(15) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
P2 C36 C37 C38 179.44(16) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C35 0.8(3) . . . . ?
C36 C35 C40 C39 -1.0(3) . . . . ?
P1 C35 C40 C39 178.54(16) . . . . ?
Co1 O1 C41 O2 15.4(2) . . . . ?
Co1 O1 C41 C42 -165.09(13) . . . . ?
O2 C41 C42 C43 -3.6(3) . . . . ?
O1 C41 C42 C43 176.95(19) . . . . ?
O2 C41 C42 C47 177.6(2) . . . . ?
O1 C41 C42 C47 -1.9(3) . . . . ?
C47 C42 C43 C44 -1.2(4) . . . . ?
C41 C42 C43 C44 179.9(2) . . . . ?
C42 C43 C44 C45 2.1(4) . . . . ?
C43 C44 C45 C46 -1.0(4) . . . . ?
C44 C45 C46 C47 -0.8(5) . . . . ?
C43 C42 C47 C46 -0.6(4) . . . . ?
C41 C42 C47 C46 178.2(2) . . . . ?
C45 C46 C47 C42 1.6(5) . . . . ?
Co1 O3 C48 O4 -4.2(3) . . . . ?
Co1 O3 C48 C49 175.13(12) . . . . ?
O4 C48 C49 C50 4.1(3) . . . . ?
O3 C48 C49 C50 -175.4(2) . . . . ?
O4 C48 C49 C54 -174.3(2) . . . . ?
O3 C48 C49 C54 6.3(3) . . . . ?
C54 C49 C50 C51 -2.3(4) . . . . ?
C48 C49 C50 C51 179.4(2) . . . . ?
C49 C50 C51 C52 0.8(5) . . . . ?
C50 C51 C52 C53 0.9(5) . . . . ?
C51 C52 C53 C54 -1.2(5) . . . . ?
C50 C49 C54 C53 2.0(4) . . . . ?
C48 C49 C54 C53 -179.6(3) . . . . ?
C52 C53 C54 C49 -0.3(5) . . . . ?
C55 C56 C57 C57 179.0(3) . . . 3_655 ?
C61 O5 C58 C59 -23.2(7) . . . . ?
O5 C58 C59 C60 27.0(8) . . . . ?
C58 C59 C60 C61 -19.8(9) . . . . ?
C58 O5 C61 C60 12.3(9) . . . . ?
C59 C60 C61 O5 4.8(10) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346585
