#------------------------------------------------------------------------------
#$Date: 2020-03-11 00:29:18 +0200 (Wed, 11 Mar 2020) $
#$Revision: 249231 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517484.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_4517484
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_absolute_configuration ad
_chemical_formula_moiety         'C57 H43 Co O6 P3'
_chemical_formula_sum            'C57 H43 Co O6 P3'
_chemical_formula_weight         975.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1714(3)
_cell_length_b                   19.5049(5)
_cell_length_c                   22.2984(6)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.44
_cell_measurement_theta_min      4.43
_cell_volume                     4858.8(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0521
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82120
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.624
_diffrn_reflns_theta_min         3.010
_exptl_absorpt_coefficient_mu    4.118
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   0.1665
_exptl_transmission_factor_min   0.0555
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 3235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1403P)²+2.6889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2036
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                8345
_reflns_number_total             8732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs9b05078_si_003.cif
_cod_data_source_block           a_a
_cod_database_code               4517484
_shelx_shelxl_version_number     2016/6
_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   0.438
_shelx_estimated_absorpt_t_max   0.464
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_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 0.65210(9) 0.47415(5) 0.61540(4) 0.0539(3) Uani 1 1 d . . . . .
C1 C 0.8031(7) 0.3174(4) 0.6794(4) 0.0672(16) Uani 1 1 d . . . . .
O1 O 0.5481(4) 0.5436(2) 0.5694(2) 0.0640(11) Uani 1 1 d . . . . .
P1 P 0.81509(13) 0.41211(8) 0.66812(7) 0.0513(3) Uani 1 1 d . . . . .
P2 P 0.8136(4) 0.44667(10) 0.52148(13) 0.1188(14) Uani 1 1 d . . . . .
C2 C 0.6940(8) 0.3034(4) 0.7204(4) 0.080(2) Uani 1 1 d . . . . .
H2A H 0.623348 0.324811 0.703340 0.120 Uiso 1 1 calc R U . . .
H2B H 0.708930 0.322353 0.759937 0.120 Uiso 1 1 calc R U . . .
H2C H 0.681177 0.254384 0.723632 0.120 Uiso 1 1 calc R U . . .
O2 O 0.4417(5) 0.4724(3) 0.5108(3) 0.0746(13) Uani 1 1 d . . . . .
O5 O 0.5291(5) 0.3943(2) 0.5978(3) 0.0699(12) Uani 1 1 d . . . . .
C5 C 0.9552(5) 0.4241(3) 0.6260(3) 0.0532(13) Uani 1 1 d . . . . .
O4 O 0.4294(5) 0.4193(3) 0.7008(3) 0.0739(13) Uani 1 1 d . . . . .
C4 C 0.7748(8) 0.2901(4) 0.6168(4) 0.076(2) Uani 1 1 d . . . . .
H4A H 0.702692 0.311898 0.601875 0.114 Uiso 1 1 calc R U . . .
H4B H 0.762783 0.240912 0.618736 0.114 Uiso 1 1 calc R U . . .
H4C H 0.841015 0.300195 0.590083 0.114 Uiso 1 1 calc R U . . .
P3 P 0.84343(13) 0.58291(8) 0.67934(6) 0.0509(3) Uani 1 1 d . . . . .
C3 C 0.9133(9) 0.2791(4) 0.7028(4) 0.083(2) Uani 1 1 d . . . . .
H3A H 0.899110 0.230065 0.700727 0.125 Uiso 1 1 calc R U . . .
H3B H 0.928300 0.292156 0.744114 0.125 Uiso 1 1 calc R U . . .
H3C H 0.982287 0.290699 0.678440 0.125 Uiso 1 1 calc R U . . .
O3 O 0.5688(4) 0.5007(3) 0.6953(2) 0.0636(11) Uani 1 1 d . . . . .
C9 C 1.0637(9) 0.4502(5) 0.5358(4) 0.082(2) Uani 1 1 d . . . . .
H9 H 1.064719 0.460365 0.494638 0.099 Uiso 1 1 calc R U . . .
C8 C 1.1699(10) 0.4470(5) 0.5661(5) 0.097(3) Uani 1 1 d . . . . .
H8 H 1.242199 0.453826 0.545449 0.117 Uiso 1 1 calc R U . . .
C7 C 1.1715(7) 0.4338(4) 0.6275(4) 0.079(2) Uani 1 1 d . . . . .
H7 H 1.244005 0.432841 0.648836 0.095 Uiso 1 1 calc R U . . .
O6 O 0.7823(4) 0.5510(2) 0.62679(18) 0.0512(9) Uani 1 1 d . . . . .
C6 C 1.0635(6) 0.4220(4) 0.6563(3) 0.0631(15) Uani 1 1 d . . . . .
H6 H 1.063642 0.412315 0.697556 0.076 Uiso 1 1 calc R U . . .
C10 C 0.9545(7) 0.4389(3) 0.5638(3) 0.0628(16) Uani 1 1 d . . . . .
C12 C 0.8991(17) 0.5160(7) 0.4174(4) 0.140(6) Uani 1 1 d . . . . .
H12 H 0.929360 0.473512 0.404380 0.168 Uiso 1 1 calc R U . . .
C11 C 0.8378(10) 0.5198(4) 0.4697(3) 0.081(2) Uani 1 1 d . . . . .
C13 C 0.9175(16) 0.5739(9) 0.3831(5) 0.152(7) Uani 1 1 d . . . . .
H13 H 0.964715 0.571085 0.348264 0.183 Uiso 1 1 calc R U . . .
C14 C 0.8685(9) 0.6348(5) 0.3989(4) 0.088(2) Uani 1 1 d . . . . .
H14 H 0.880209 0.674005 0.375020 0.106 Uiso 1 1 calc R U . . .
C17 C 0.815(3) 0.3703(6) 0.4739(7) 0.232(15) Uani 1 1 d . . . . .
C16 C 0.7877(6) 0.5799(4) 0.4857(3) 0.0606(14) Uani 1 1 d . . . . .
H16 H 0.742766 0.582712 0.521228 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8020(8) 0.6382(4) 0.4500(4) 0.0703(18) Uani 1 1 d . . . . .
H15 H 0.765641 0.679721 0.461179 0.084 Uiso 1 1 calc R U . . .
C23 C 0.8520(6) 0.4554(3) 0.7402(3) 0.0551(13) Uani 1 1 d . . . . .
C22 C 0.730(2) 0.2598(12) 0.4152(10) 0.164(7) Uiso 1 1 d . . . . .
C21 C 0.6699(13) 0.3542(7) 0.4633(6) 0.115(4) Uiso 1 1 d . . . . .
C20 C 0.643(2) 0.2987(12) 0.4307(10) 0.172(7) Uiso 1 1 d . . . . .
C19 C 0.823(3) 0.316(2) 0.3684(15) 0.238(13) Uiso 1 1 d . . . . .
C18 C 0.906(3) 0.3254(7) 0.4688(7) 0.205(13) Uani 1 1 d . . . . .
H18 H 0.976823 0.338115 0.489043 0.246 Uiso 1 1 calc R U . . .
C24 C 0.8541(6) 0.5268(3) 0.7443(3) 0.0568(13) Uani 1 1 d . . . . .
C25 C 0.8753(8) 0.5579(4) 0.7995(3) 0.0715(18) Uani 1 1 d . . . . .
H25 H 0.872478 0.605896 0.802552 0.086 Uiso 1 1 calc R U . . .
C26 C 0.9009(8) 0.5186(5) 0.8508(3) 0.076(2) Uani 1 1 d . . . . .
H26 H 0.919111 0.540015 0.887461 0.091 Uiso 1 1 calc R U . . .
C27 C 0.8988(8) 0.4492(5) 0.8463(3) 0.0741(19) Uani 1 1 d . . . . .
H27 H 0.914590 0.422255 0.880410 0.089 Uiso 1 1 calc R U . . .
C28 C 0.8735(7) 0.4174(4) 0.7919(3) 0.0674(16) Uani 1 1 d . . . . .
H28 H 0.870943 0.369319 0.790072 0.081 Uiso 1 1 calc R U . . .
C29 C 0.7656(6) 0.6608(3) 0.6991(3) 0.0563(14) Uani 1 1 d . . . . .
C30 C 0.6456(7) 0.6654(3) 0.6825(4) 0.0680(17) Uani 1 1 d . . . . .
H30 H 0.607570 0.628597 0.662986 0.082 Uiso 1 1 calc R U . . .
C31 C 0.5830(9) 0.7253(5) 0.6953(5) 0.084(2) Uani 1 1 d . . . . .
H31 H 0.501850 0.728531 0.684511 0.101 Uiso 1 1 calc R U . . .
C32 C 0.6363(10) 0.7793(4) 0.7229(4) 0.081(2) Uani 1 1 d . . . . .
H32 H 0.593064 0.819657 0.730837 0.097 Uiso 1 1 calc R U . . .
C33 C 0.7547(11) 0.7740(5) 0.7389(5) 0.091(3) Uani 1 1 d . . . . .
H33 H 0.791529 0.810847 0.758870 0.109 Uiso 1 1 calc R U . . .
C34 C 0.8208(9) 0.7162(4) 0.7266(4) 0.078(2) Uani 1 1 d . . . . .
H34 H 0.902407 0.714228 0.736781 0.093 Uiso 1 1 calc R U . . .
C35 C 0.9963(6) 0.6058(3) 0.6610(3) 0.0574(14) Uani 1 1 d . . . . .
C36 C 1.0212(7) 0.6202(5) 0.6011(4) 0.075(2) Uani 1 1 d . . . . .
H36 H 0.960045 0.617877 0.572197 0.090 Uiso 1 1 calc R U . . .
C37 C 1.1361(9) 0.6380(6) 0.5842(4) 0.095(3) Uani 1 1 d . . . . .
H37 H 1.153051 0.647534 0.543783 0.114 Uiso 1 1 calc R U . . .
C38 C 1.2259(7) 0.6419(5) 0.6263(5) 0.087(2) Uani 1 1 d . . . . .
H38 H 1.303447 0.655149 0.614856 0.105 Uiso 1 1 calc R U . . .
C39 C 1.2017(7) 0.6262(5) 0.6854(4) 0.079(2) Uani 1 1 d . . . . .
H39 H 1.263549 0.627645 0.713947 0.095 Uiso 1 1 calc R U . . .
C40 C 1.0874(7) 0.6085(4) 0.7028(4) 0.0687(17) Uani 1 1 d . . . . .
H40 H 1.071411 0.598281 0.743182 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4763(6) 0.5316(4) 0.5276(3) 0.0605(15) Uani 1 1 d . . . . .
C42 C 0.4265(7) 0.5926(4) 0.4946(3) 0.0692(18) Uani 1 1 d . . . . .
C43 C 0.3339(9) 0.5843(6) 0.4544(4) 0.089(2) Uani 1 1 d . . . . .
H43 H 0.299951 0.540846 0.447973 0.106 Uiso 1 1 calc R U . . .
C44 C 0.2910(13) 0.6419(9) 0.4231(5) 0.120(4) Uani 1 1 d . . . . .
H44 H 0.229835 0.636477 0.394584 0.144 Uiso 1 1 calc R U . . .
C45 C 0.3370(18) 0.7053(8) 0.4337(6) 0.135(5) Uani 1 1 d . . . . .
H45 H 0.306440 0.743755 0.413377 0.162 Uiso 1 1 calc R U . . .
C46 C 0.4280(14) 0.7125(6) 0.4741(5) 0.110(4) Uani 1 1 d . . . . .
H46 H 0.460656 0.756203 0.480849 0.132 Uiso 1 1 calc R U . . .
C47 C 0.4725(9) 0.6581(4) 0.5046(4) 0.079(2) Uani 1 1 d . . . . .
H47 H 0.534362 0.664528 0.532657 0.095 Uiso 1 1 calc R U . . .
C48 C 0.4751(6) 0.4747(4) 0.7175(3) 0.0586(14) Uani 1 1 d . . . . .
C49 C 0.4129(7) 0.5142(4) 0.7662(3) 0.0652(16) Uani 1 1 d . . . . .
C50 C 0.3028(8) 0.4911(5) 0.7887(4) 0.082(2) Uani 1 1 d . . . . .
H50 H 0.269098 0.450597 0.773413 0.099 Uiso 1 1 calc R U . . .
C51 C 0.2435(10) 0.5266(7) 0.8325(5) 0.101(3) Uani 1 1 d . . . . .
H51 H 0.169256 0.510845 0.846869 0.121 Uiso 1 1 calc R U . . .
C52 C 0.2937(11) 0.5855(7) 0.8554(4) 0.100(3) Uani 1 1 d . . . . .
H52 H 0.254475 0.609699 0.886128 0.120 Uiso 1 1 calc R U . . .
C53 C 0.4003(11) 0.6087(5) 0.8336(4) 0.092(3) Uani 1 1 d . . . . .
H53 H 0.432757 0.649562 0.848952 0.110 Uiso 1 1 calc R U . . .
C54 C 0.4618(8) 0.5734(5) 0.7895(4) 0.076(2) Uani 1 1 d . . . . .
H54 H 0.535962 0.589659 0.775532 0.092 Uiso 1 1 calc R U . . .
C58 C 0.913(4) 0.2641(9) 0.4389(8) 0.26(2) Uani 1 1 d . . . . .
C55 C 0.873(5) 0.256(3) 0.404(2) 0.31(2) Uiso 1 1 d . . . . .
C59 C 0.822(3) 0.3756(18) 0.4094(15) 0.226(11) Uiso 1 1 d . . . . .
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
O1 Co1 O3 90.6(2) . . ?
O1 Co1 O6 88.94(18) . . ?
O3 Co1 O6 91.63(17) . . ?
O1 Co1 O5 91.4(2) . . ?
O3 Co1 O5 93.0(2) . . ?
O6 Co1 O5 175.4(2) . . ?
O1 Co1 P1 166.12(15) . . ?
O3 Co1 P1 92.53(15) . . ?
O6 Co1 P1 77.46(12) . . ?
O5 Co1 P1 101.88(15) . . ?
O1 Co1 P2 96.66(15) . . ?
O3 Co1 P2 166.70(15) . . ?
O6 Co1 P2 77.43(12) . . ?
O5 Co1 P2 97.94(17) . . ?
P1 Co1 P2 77.84(7) . . ?
C4 C1 C3 107.9(7) . . ?
C4 C1 C2 108.4(7) . . ?
C3 C1 C2 110.3(7) . . ?
C4 C1 P1 103.6(5) . . ?
C3 C1 P1 118.1(6) . . ?
C2 C1 P1 108.1(5) . . ?
C41 O1 Co1 127.6(5) . . ?
C5 P1 C23 101.3(3) . . ?
C5 P1 C1 104.8(3) . . ?
C23 P1 C1 110.3(3) . . ?
C5 P1 Co1 108.7(2) . . ?
C23 P1 Co1 110.5(2) . . ?
C1 P1 Co1 119.6(3) . . ?
C17 P2 C10 102.9(8) . . ?
C17 P2 C11 105.3(6) . . ?
C10 P2 C11 104.9(4) . . ?
C17 P2 Co1 126.3(10) . . ?
C10 P2 Co1 100.5(2) . . ?
C11 P2 Co1 114.2(3) . . ?
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 . . ?
C6 C5 C10 119.2(6) . . ?
C6 C5 P1 119.3(5) . . ?
C10 C5 P1 121.4(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 . . ?
O6 P3 C29 108.8(3) . . ?
O6 P3 C35 110.9(3) . . ?
C29 P3 C35 107.5(3) . . ?
O6 P3 C24 113.9(3) . . ?
C29 P3 C24 110.1(3) . . ?
C35 P3 C24 105.4(3) . . ?
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 127.4(5) . . ?
C8 C9 C10 122.3(8) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C6 C7 C8 118.3(8) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
P3 O6 Co1 135.1(3) . . ?
C7 C6 C5 122.0(7) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C9 C10 C5 117.9(7) . . ?
C9 C10 P2 120.5(6) . . ?
C5 C10 P2 121.6(5) . . ?
C11 C12 C13 120.4(10) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C16 C11 C12 119.1(8) . . ?
C16 C11 P2 116.4(6) . . ?
C12 C11 P2 124.5(7) . . ?
C14 C13 C12 120.9(10) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 118.7(9) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C18 C17 C59 86(2) . . ?
C18 C17 C21 126.8(13) . . ?
C59 C17 C21 85.5(17) . . ?
C18 C17 P2 125.8(16) . . ?
C59 C17 P2 121.4(16) . . ?
C21 C17 P2 103.1(17) . . ?
C11 C16 C15 120.7(7) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C14 C15 C16 120.0(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C28 C23 C24 118.2(6) . . ?
C28 C23 P1 120.9(5) . . ?
C24 C23 P1 120.9(5) . . ?
C20 C22 C55 145(3) . . ?
C20 C22 C19 103(2) . . ?
C55 C22 C19 52(2) . . ?
C20 C21 C17 116.8(16) . . ?
C22 C20 C21 117(2) . . ?
C59 C19 C55 107(3) . . ?
C59 C19 C22 97(2) . . ?
C55 C19 C22 57(3) . . ?
C17 C18 C58 130(3) . . ?
C17 C18 C59 49.3(15) . . ?
C58 C18 C59 98(2) . . ?
C17 C18 C55 111(2) . . ?
C58 C18 C55 22(2) . . ?
C59 C18 C55 76(2) . . ?
C17 C18 H18 114.8 . . ?
C58 C18 H18 114.8 . . ?
C59 C18 H18 127.9 . . ?
C55 C18 H18 132.5 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 P3 117.0(6) . . ?
C23 C24 P3 123.1(5) . . ?
C24 C25 C26 121.2(8) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 118.7(7) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 120.7(7) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 121.5(7) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C34 C29 C30 119.7(7) . . ?
C34 C29 P3 123.3(6) . . ?
C30 C29 P3 116.9(5) . . ?
C31 C30 C29 118.8(7) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 121.6(9) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 118.8(8) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C34 121.8(8) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 119.2(9) . . ?
C33 C34 H34 120.4 . . ?
C29 C34 H34 120.4 . . ?
C40 C35 C36 119.5(7) . . ?
C40 C35 P3 123.5(6) . . ?
C36 C35 P3 117.0(5) . . ?
C37 C36 C35 119.8(8) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.4(8) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.8(7) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C40 120.4(8) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 120.2(8) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
O1 C41 O2 125.6(7) . . ?
O1 C41 C42 116.9(7) . . ?
O2 C41 C42 117.4(6) . . ?
C43 C42 C47 119.2(8) . . ?
C43 C42 C41 120.2(8) . . ?
C47 C42 C41 120.6(7) . . ?
C42 C43 C44 119.0(11) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 120.8(12) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.2(11) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 121.7(13) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C42 120.0(10) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
O4 C48 O3 124.6(7) . . ?
O4 C48 C49 118.0(6) . . ?
O3 C48 C49 117.4(6) . . ?
C54 C49 C50 118.8(8) . . ?
C54 C49 C48 121.2(7) . . ?
C50 C49 C48 120.0(7) . . ?
C51 C50 C49 121.2(10) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 119.3(10) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C53 C52 C51 120.0(9) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 121.5(11) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C49 C54 C53 119.2(9) . . ?
C49 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C55 C58 C18 123(5) . . ?
C58 C55 C19 119(6) . . ?
C58 C55 C22 110(6) . . ?
C19 C55 C22 71(3) . . ?
C58 C55 C18 35(3) . . ?
C19 C55 C18 86(3) . . ?
C22 C55 C18 92(3) . . ?
C17 C59 C19 124(3) . . ?
C17 C59 C18 45.1(15) . . ?
C19 C59 C18 91(2) . . ?
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 O1 2.058(5) . ?
Co1 O3 2.076(5) . ?
Co1 O6 2.104(4) . ?
Co1 O5 2.113(5) . ?
Co1 P1 2.4823(18) . ?
Co1 P2 2.816(5) . ?
C1 C4 1.528(12) . ?
C1 C3 1.532(12) . ?
C1 C2 1.548(11) . ?
C1 P1 1.869(7) . ?
O1 C41 1.252(8) . ?
P1 C5 1.841(6) . ?
P1 C23 1.861(7) . ?
P2 C17 1.828(14) . ?
P2 C10 1.841(8) . ?
P2 C11 1.855(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
O2 C41 1.274(9) . ?
C5 C6 1.386(10) . ?
C5 C10 1.416(10) . ?
O4 C48 1.251(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
P3 O6 1.492(4) . ?
P3 C29 1.805(6) . ?
P3 C35 1.812(7) . ?
P3 C24 1.819(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
O3 C48 1.265(8) . ?
C9 C8 1.366(15) . ?
C9 C10 1.388(12) . ?
C9 H9 0.9400 . ?
C8 C7 1.392(15) . ?
C8 H8 0.9400 . ?
C7 C6 1.386(11) . ?
C7 H7 0.9400 . ?
C6 H6 0.9400 . ?
C12 C11 1.355(16) . ?
C12 C13 1.38(2) . ?
C12 H12 0.9400 . ?
C11 C16 1.347(11) . ?
C13 C14 1.355(17) . ?
C13 H13 0.9400 . ?
C14 C15 1.362(13) . ?
C14 H14 0.9400 . ?
C17 C18 1.35(4) . ?
C17 C59 1.44(3) . ?
C17 C21 1.67(3) . ?
C16 C15 1.397(10) . ?
C16 H16 0.9400 . ?
C15 H15 0.9400 . ?
C23 C28 1.392(9) . ?
C23 C24 1.397(9) . ?
C22 C20 1.28(3) . ?
C22 C55 1.63(6) . ?
C22 C19 1.84(4) . ?
C21 C20 1.34(3) . ?
C19 C59 1.47(4) . ?
C19 C55 1.52(6) . ?
C18 C58 1.37(2) . ?
C18 C59 1.90(4) . ?
C18 C55 2.02(5) . ?
C18 H18 0.9400 . ?
C24 C25 1.392(10) . ?
C25 C26 1.405(12) . ?
C25 H25 0.9400 . ?
C26 C27 1.359(13) . ?
C26 H26 0.9400 . ?
C27 C28 1.391(11) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 C34 1.388(10) . ?
C29 C30 1.394(11) . ?
C30 C31 1.392(11) . ?
C30 H30 0.9400 . ?
C31 C32 1.357(14) . ?
C31 H31 0.9400 . ?
C32 C33 1.374(16) . ?
C32 H32 0.9400 . ?
C33 C34 1.375(13) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 C40 1.381(10) . ?
C35 C36 1.394(11) . ?
C36 C37 1.382(12) . ?
C36 H36 0.9400 . ?
C37 C38 1.376(14) . ?
C37 H37 0.9400 . ?
C38 C39 1.378(14) . ?
C38 H38 0.9400 . ?
C39 C40 1.379(11) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 C42 1.506(10) . ?
C42 C43 1.378(12) . ?
C42 C47 1.396(13) . ?
C43 C44 1.406(17) . ?
C43 H43 0.9400 . ?
C44 C45 1.36(2) . ?
C44 H44 0.9400 . ?
C45 C46 1.37(2) . ?
C45 H45 0.9400 . ?
C46 C47 1.355(14) . ?
C46 H46 0.9400 . ?
C47 H47 0.9400 . ?
C48 C49 1.502(10) . ?
C49 C54 1.380(12) . ?
C49 C50 1.402(11) . ?
C50 C51 1.368(14) . ?
C50 H50 0.9400 . ?
C51 C52 1.377(18) . ?
C51 H51 0.9400 . ?
C52 C53 1.364(17) . ?
C52 H52 0.9400 . ?
C53 C54 1.383(13) . ?
C53 H53 0.9400 . ?
C54 H54 0.9400 . ?
C58 C55 0.91(6) . ?
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
C4 C1 P1 C5 -70.9(6) . . . . ?
C3 C1 P1 C5 48.3(7) . . . . ?
C2 C1 P1 C5 174.2(5) . . . . ?
C4 C1 P1 C23 -179.2(5) . . . . ?
C3 C1 P1 C23 -60.0(7) . . . . ?
C2 C1 P1 C23 66.0(6) . . . . ?
C4 C1 P1 Co1 51.1(6) . . . . ?
C3 C1 P1 Co1 170.3(5) . . . . ?
C2 C1 P1 Co1 -63.8(6) . . . . ?
C23 P1 C5 C6 35.5(6) . . . . ?
C1 P1 C5 C6 -79.3(6) . . . . ?
Co1 P1 C5 C6 151.9(5) . . . . ?
C23 P1 C5 C10 -141.1(5) . . . . ?
C1 P1 C5 C10 104.1(5) . . . . ?
Co1 P1 C5 C10 -24.7(5) . . . . ?
C10 C9 C8 C7 -1.6(14) . . . . ?
C9 C8 C7 C6 1.9(14) . . . . ?
C29 P3 O6 Co1 -95.8(4) . . . . ?
C35 P3 O6 Co1 146.1(3) . . . . ?
C24 P3 O6 Co1 27.4(5) . . . . ?
C8 C7 C6 C5 -0.9(12) . . . . ?
C10 C5 C6 C7 -0.3(10) . . . . ?
P1 C5 C6 C7 -177.0(6) . . . . ?
C8 C9 C10 C5 0.3(12) . . . . ?
C8 C9 C10 P2 177.9(7) . . . . ?
C6 C5 C10 C9 0.6(9) . . . . ?
P1 C5 C10 C9 177.2(6) . . . . ?
C6 C5 C10 P2 -177.0(5) . . . . ?
P1 C5 C10 P2 -0.4(7) . . . . ?
C17 P2 C10 C9 72.4(10) . . . . ?
C11 P2 C10 C9 -37.5(7) . . . . ?
Co1 P2 C10 C9 -156.2(6) . . . . ?
C17 P2 C10 C5 -110.0(9) . . . . ?
C11 P2 C10 C5 140.0(6) . . . . ?
Co1 P2 C10 C5 21.3(5) . . . . ?
C13 C12 C11 C16 5(2) . . . . ?
C13 C12 C11 P2 -176.9(13) . . . . ?
C17 P2 C11 C16 150.1(12) . . . . ?
C10 P2 C11 C16 -101.7(8) . . . . ?
Co1 P2 C11 C16 7.3(8) . . . . ?
C17 P2 C11 C12 -28.4(16) . . . . ?
C10 P2 C11 C12 79.8(13) . . . . ?
Co1 P2 C11 C12 -171.2(12) . . . . ?
C11 C12 C13 C14 -4(3) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C10 P2 C17 C18 -6(2) . . . . ?
C11 P2 C17 C18 103.5(17) . . . . ?
Co1 P2 C17 C18 -120(2) . . . . ?
C10 P2 C17 C59 -115(3) . . . . ?
C11 P2 C17 C59 -6(3) . . . . ?
Co1 P2 C17 C59 131(2) . . . . ?
C10 P2 C17 C21 151.9(7) . . . . ?
C11 P2 C17 C21 -98.4(10) . . . . ?
Co1 P2 C17 C21 38.3(9) . . . . ?
C12 C11 C16 C15 -2.1(16) . . . . ?
P2 C11 C16 C15 179.3(6) . . . . ?
C13 C14 C15 C16 1.5(17) . . . . ?
C11 C16 C15 C14 -1.0(13) . . . . ?
C5 P1 C23 C28 -106.8(6) . . . . ?
C1 P1 C23 C28 3.7(7) . . . . ?
Co1 P1 C23 C28 138.2(5) . . . . ?
C5 P1 C23 C24 75.7(6) . . . . ?
C1 P1 C23 C24 -173.7(5) . . . . ?
Co1 P1 C23 C24 -39.3(6) . . . . ?
C18 C17 C21 C20 -20(3) . . . . ?
C59 C17 C21 C20 61(2) . . . . ?
P2 C17 C21 C20 -178.2(14) . . . . ?
C55 C22 C20 C21 -23(6) . . . . ?
C19 C22 C20 C21 -62(3) . . . . ?
C17 C21 C20 C22 6(3) . . . . ?
C20 C22 C19 C59 47(3) . . . . ?
C55 C22 C19 C59 -106(3) . . . . ?
C20 C22 C19 C55 152(3) . . . . ?
C59 C17 C18 C58 -60(3) . . . . ?
C21 C17 C18 C58 21(3) . . . . ?
P2 C17 C18 C58 173.7(16) . . . . ?
C21 C17 C18 C59 81.0(18) . . . . ?
P2 C17 C18 C59 -126(3) . . . . ?
C59 C17 C18 C55 -47(2) . . . . ?
C21 C17 C18 C55 34(3) . . . . ?
P2 C17 C18 C55 -173(2) . . . . ?
C28 C23 C24 C25 -1.1(10) . . . . ?
P1 C23 C24 C25 176.4(5) . . . . ?
C28 C23 C24 P3 173.3(5) . . . . ?
P1 C23 C24 P3 -9.2(8) . . . . ?
O6 P3 C24 C25 -160.9(5) . . . . ?
C29 P3 C24 C25 -38.4(7) . . . . ?
C35 P3 C24 C25 77.3(6) . . . . ?
O6 P3 C24 C23 24.6(7) . . . . ?
C29 P3 C24 C23 147.0(6) . . . . ?
C35 P3 C24 C23 -97.3(6) . . . . ?
C23 C24 C25 C26 3.4(12) . . . . ?
P3 C24 C25 C26 -171.4(7) . . . . ?
C24 C25 C26 C27 -3.2(13) . . . . ?
C25 C26 C27 C28 0.9(13) . . . . ?
C26 C27 C28 C23 1.3(13) . . . . ?
C24 C23 C28 C27 -1.2(11) . . . . ?
P1 C23 C28 C27 -178.7(6) . . . . ?
O6 P3 C29 C34 -152.1(6) . . . . ?
C35 P3 C29 C34 -31.9(7) . . . . ?
C24 P3 C29 C34 82.5(7) . . . . ?
O6 P3 C29 C30 24.5(6) . . . . ?
C35 P3 C29 C30 144.7(6) . . . . ?
C24 P3 C29 C30 -100.9(6) . . . . ?
C34 C29 C30 C31 -1.4(11) . . . . ?
P3 C29 C30 C31 -178.2(6) . . . . ?
C29 C30 C31 C32 0.6(13) . . . . ?
C30 C31 C32 C33 -0.6(15) . . . . ?
C31 C32 C33 C34 1.4(15) . . . . ?
C32 C33 C34 C29 -2.2(15) . . . . ?
C30 C29 C34 C33 2.2(13) . . . . ?
P3 C29 C34 C33 178.7(7) . . . . ?
O6 P3 C35 C40 -151.7(6) . . . . ?
C29 P3 C35 C40 89.4(7) . . . . ?
C24 P3 C35 C40 -28.0(7) . . . . ?
O6 P3 C35 C36 27.3(7) . . . . ?
C29 P3 C35 C36 -91.6(6) . . . . ?
C24 P3 C35 C36 151.0(6) . . . . ?
C40 C35 C36 C37 -1.0(13) . . . . ?
P3 C35 C36 C37 -180.0(8) . . . . ?
C35 C36 C37 C38 -0.3(16) . . . . ?
C36 C37 C38 C39 1.7(17) . . . . ?
C37 C38 C39 C40 -1.8(16) . . . . ?
C38 C39 C40 C35 0.5(14) . . . . ?
C36 C35 C40 C39 0.9(12) . . . . ?
P3 C35 C40 C39 179.8(6) . . . . ?
Co1 O1 C41 O2 10.1(10) . . . . ?
Co1 O1 C41 C42 -170.1(4) . . . . ?
O1 C41 C42 C43 -170.2(7) . . . . ?
O2 C41 C42 C43 9.7(10) . . . . ?
O1 C41 C42 C47 9.1(10) . . . . ?
O2 C41 C42 C47 -171.0(7) . . . . ?
C47 C42 C43 C44 2.1(13) . . . . ?
C41 C42 C43 C44 -178.5(9) . . . . ?
C42 C43 C44 C45 -2.3(19) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 C42 1.0(18) . . . . ?
C43 C42 C47 C46 -1.5(13) . . . . ?
C41 C42 C47 C46 179.1(9) . . . . ?
Co1 O3 C48 O4 14.7(10) . . . . ?
Co1 O3 C48 C49 -163.6(4) . . . . ?
O4 C48 C49 C54 176.0(7) . . . . ?
O3 C48 C49 C54 -5.6(9) . . . . ?
O4 C48 C49 C50 -4.3(10) . . . . ?
O3 C48 C49 C50 174.1(6) . . . . ?
C54 C49 C50 C51 0.6(12) . . . . ?
C48 C49 C50 C51 -179.2(8) . . . . ?
C49 C50 C51 C52 -0.8(14) . . . . ?
C50 C51 C52 C53 1.3(15) . . . . ?
C51 C52 C53 C54 -1.5(14) . . . . ?
C50 C49 C54 C53 -0.8(11) . . . . ?
C48 C49 C54 C53 179.0(7) . . . . ?
C52 C53 C54 C49 1.3(13) . . . . ?
C17 C18 C58 C55 34(7) . . . . ?
C59 C18 C58 C55 -8(7) . . . . ?
C18 C58 C55 C19 15(10) . . . . ?
C18 C58 C55 C22 -64(6) . . . . ?
C59 C19 C55 C58 -15(8) . . . . ?
C22 C19 C55 C58 -102(7) . . . . ?
C59 C19 C55 C22 87(3) . . . . ?
C59 C19 C55 C18 -7(3) . . . . ?
C22 C19 C55 C18 -94(2) . . . . ?
C20 C22 C55 C58 64(8) . . . . ?
C19 C22 C55 C58 115(6) . . . . ?
C20 C22 C55 C19 -52(6) . . . . ?
C20 C22 C55 C18 33(6) . . . . ?
C19 C22 C55 C18 85(3) . . . . ?
C18 C17 C59 C19 51(4) . . . . ?
C21 C17 C59 C19 -77(4) . . . . ?
P2 C17 C59 C19 -180(3) . . . . ?
C21 C17 C59 C18 -127.5(13) . . . . ?
P2 C17 C59 C18 130(3) . . . . ?
C55 C19 C59 C17 -26(5) . . . . ?
C22 C19 C59 C17 31(4) . . . . ?
C55 C19 C59 C18 7(4) . . . . ?
C22 C19 C59 C18 65(2) . . . . ?
