#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:36:43 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566680.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_1566680
loop_
_publ_author_name
'Martínez-Carrión, Alicia'
'Romero-Navarro, Andrés'
'Núñez-Rico, José Luis'
'Gutiérrez, Albert'
'Grabulosa, Arnald'
'Vidal-Ferran, Anton'
_publ_section_title
;
 Valorisation of mixtures of linear alkenes using cobalt-mediated
 isomerisation and hydroformylation chemistries
;
_journal_issue                   10
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3219
_journal_page_last               3227
_journal_paper_doi               10.1039/D1CY01754C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C50.5 H47 Co O3 P2'
_chemical_formula_weight         822.75
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc28kfmx
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-08 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.462(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9652(3)
_cell_length_b                   18.3490(5)
_cell_length_c                   23.3602(9)
_cell_measurement_reflns_used    14069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.7430
_cell_measurement_theta_min      2.7500
_cell_volume                     4244.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35 (Rigaku OD, 2018)'
_computing_molecular_graphics
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Sir2014
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            76515
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.798
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         17442
_refine_ls_number_restraints     739
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0651P)²+1.7686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10104
_reflns_number_total             17442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cy01754c2.cif
_cod_data_source_block           Complex_C1
_cod_depositor_comments
'Adding full bibliography for 1566680--1566681.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C50.50 H47 Co O3 P2'
_cod_database_code               1566680
_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.
;
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 0.03415(2) 0.26079(2) 0.19893(2) 0.02167(6) Uani 1 1 d . . . . .
H1 H -0.058(2) 0.2574(11) 0.1433(10) 0.033 Uiso 1 1 d . U . . .
P1 P -0.08139(4) 0.16253(2) 0.21471(2) 0.01764(9) Uani 1 1 d . . . . .
P2 P -0.08390(4) 0.35841(2) 0.21338(2) 0.01905(9) Uani 1 1 d . . . . .
O1 O -0.18362(11) 0.26021(6) 0.29485(5) 0.0182(2) Uani 1 1 d . . . . .
O2 O 0.21171(19) 0.26881(11) 0.10995(9) 0.0563(5) Uani 1 1 d . . . . .
O3 O 0.2159(2) 0.26145(10) 0.30501(8) 0.0555(5) Uani 1 1 d . . . . .
C1 C -0.13792(16) 0.19802(8) 0.32448(7) 0.0187(3) Uani 1 1 d . . . . .
C2 C -0.09256(16) 0.14217(8) 0.29090(7) 0.0189(3) Uani 1 1 d . . . . .
C3 C -0.05031(17) 0.07781(9) 0.31955(8) 0.0221(3) Uani 1 1 d . . . . .
H3 H -0.021766 0.038548 0.298836 0.027 Uiso 1 1 calc R U . . .
C4 C -0.05086(18) 0.07233(10) 0.37882(8) 0.0259(4) Uani 1 1 d . . . . .
H4 H -0.022429 0.029317 0.397454 0.031 Uiso 1 1 calc R U . . .
C5 C -0.09341(19) 0.13039(10) 0.41080(8) 0.0257(4) Uani 1 1 d . . . . .
H5 H -0.091130 0.126133 0.450566 0.031 Uiso 1 1 calc R U . . .
C6 C -0.13933(17) 0.19477(9) 0.38360(7) 0.0211(3) Uani 1 1 d . . . . .
C7 C -0.1955(2) 0.26115(10) 0.41271(7) 0.0250(3) Uani 1 1 d . . . . .
C8 C -0.14603(18) 0.32832(9) 0.38233(8) 0.0234(3) Uani 1 1 d . . . . .
C9 C -0.1069(2) 0.39473(10) 0.40866(8) 0.0287(4) Uani 1 1 d . . . . .
H9 H -0.107217 0.400241 0.448217 0.034 Uiso 1 1 calc R U . . .
C10 C -0.06729(19) 0.45268(10) 0.37564(9) 0.0286(4) Uani 1 1 d . . . . .
H10 H -0.042702 0.496743 0.393510 0.034 Uiso 1 1 calc R U . . .
C11 C -0.06396(18) 0.44575(9) 0.31670(8) 0.0248(3) Uani 1 1 d . . . . .
H11 H -0.036848 0.484974 0.295552 0.030 Uiso 1 1 calc R U . . .
C12 C -0.10120(16) 0.38002(9) 0.28884(8) 0.0205(3) Uani 1 1 d . . . . .
C13 C -0.14355(16) 0.32401(9) 0.32321(7) 0.0197(3) Uani 1 1 d . . . . .
C14 C -0.1517(3) 0.26210(11) 0.47732(8) 0.0366(5) Uani 1 1 d . . . . .
H14A H -0.054873 0.263207 0.484050 0.055 Uiso 1 1 calc R U . . .
H14B H -0.184601 0.219128 0.494586 0.055 Uiso 1 1 calc R U . . .
H14C H -0.187925 0.304544 0.494052 0.055 Uiso 1 1 calc R U . . .
C15 C -0.3513(2) 0.25913(10) 0.40176(9) 0.0276(4) Uani 1 1 d . . . . .
H15A H -0.378730 0.258707 0.361035 0.041 Uiso 1 1 calc R U . . .
H15B H -0.387823 0.301427 0.418588 0.041 Uiso 1 1 calc R U . . .
H15C H -0.384032 0.216015 0.418867 0.041 Uiso 1 1 calc R U . . .
C16 C -0.01215(17) 0.07721(9) 0.18996(7) 0.0198(3) Uani 1 1 d . . . . .
C17 C 0.12523(18) 0.07201(11) 0.18598(9) 0.0303(4) Uani 1 1 d . . . . .
H17 H 0.180319 0.112346 0.194643 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1817(2) 0.00726(12) 0.16922(10) 0.0390(5) Uani 1 1 d . . . . .
H18 H 0.274228 0.004403 0.167315 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1011(2) -0.05293(11) 0.15535(9) 0.0339(4) Uani 1 1 d . . . . .
H19 H 0.139036 -0.096379 0.144436 0.041 Uiso 1 1 calc R U . . .
C20 C -0.0365(2) -0.04770(11) 0.15790(10) 0.0348(5) Uani 1 1 d . . . . .
H20 H -0.091703 -0.087623 0.147834 0.042 Uiso 1 1 calc R U . . .
C21 C -0.09312(19) 0.01659(10) 0.17534(9) 0.0302(4) Uani 1 1 d . . . . .
H21 H -0.185691 0.019234 0.177295 0.036 Uiso 1 1 calc R U . . .
C22 C -0.25846(16) 0.15788(9) 0.18392(7) 0.0193(3) Uani 1 1 d . . . . .
C23 C -0.28783(19) 0.16306(11) 0.12432(8) 0.0294(4) Uani 1 1 d . . . . .
H23 H -0.217944 0.169349 0.101538 0.035 Uiso 1 1 calc R U . . .
C24 C -0.4202(2) 0.15894(11) 0.09848(9) 0.0346(5) Uani 1 1 d . . . . .
H24 H -0.438094 0.161448 0.058591 0.042 Uiso 1 1 calc R U . . .
C25 C -0.52549(19) 0.15112(10) 0.13191(9) 0.0312(4) Uani 1 1 d . . . . .
H25 H -0.614232 0.149251 0.114687 0.037 Uiso 1 1 calc R U . . .
C26 C -0.49777(19) 0.14614(11) 0.19088(9) 0.0332(4) Uani 1 1 d . . . . .
H26 H -0.568214 0.140898 0.213501 0.040 Uiso 1 1 calc R U . . .
C27 C -0.36534(18) 0.14888(10) 0.21684(8) 0.0271(4) Uani 1 1 d . . . . .
H27 H -0.347954 0.144658 0.256660 0.032 Uiso 1 1 calc R U . . .
C28 C -0.25761(17) 0.36115(9) 0.17855(8) 0.0250(4) Uani 1 1 d . . . . .
C29 C -0.36909(19) 0.36977(12) 0.20812(11) 0.0386(5) Uani 1 1 d . . . . .
H29 H -0.358013 0.374988 0.247975 0.046 Uiso 1 1 calc R U . . .
C30 C -0.4983(2) 0.37063(14) 0.17811(14) 0.0566(8) Uani 1 1 d . . . . .
H30 H -0.572999 0.375258 0.198361 0.068 Uiso 1 1 calc R U . . .
C31 C -0.5169(3) 0.36475(13) 0.11922(14) 0.0577(8) Uani 1 1 d . . . . .
H31 H -0.603411 0.366165 0.099604 0.069 Uiso 1 1 calc R U . . .
C32 C -0.4063(3) 0.35673(13) 0.08946(13) 0.0546(7) Uani 1 1 d . . . . .
H32 H -0.418026 0.353344 0.049487 0.066 Uiso 1 1 calc R U . . .
C33 C -0.2778(2) 0.35368(12) 0.11863(10) 0.0406(5) Uani 1 1 d . . . . .
H33 H -0.203993 0.346582 0.098189 0.049 Uiso 1 1 calc R U . . .
C34 C -0.01583(18) 0.44442(9) 0.18892(8) 0.0227(3) Uani 1 1 d . . . . .
C35 C -0.09843(19) 0.50255(9) 0.16940(8) 0.0261(4) Uani 1 1 d . . . . .
H35 H -0.191759 0.497865 0.167460 0.031 Uiso 1 1 calc R U . . .
C36 C -0.0423(2) 0.56769(10) 0.15276(9) 0.0320(4) Uani 1 1 d . . . . .
H36 H -0.098380 0.606000 0.139338 0.038 Uiso 1 1 calc R U . . .
C37 C 0.0961(2) 0.57561(11) 0.15612(9) 0.0349(5) Uani 1 1 d . . . . .
H37 H 0.133315 0.619378 0.145503 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1791(2) 0.51816(12) 0.17534(10) 0.0402(5) Uani 1 1 d . . . . .
H38 H 0.272413 0.523266 0.177546 0.048 Uiso 1 1 calc R U . . .
C39 C 0.1233(2) 0.45264(11) 0.19140(10) 0.0332(4) Uani 1 1 d . . . . .
H39 H 0.179664 0.414069 0.203889 0.040 Uiso 1 1 calc R U . . .
C40 C 0.1438(2) 0.26553(11) 0.14685(10) 0.0340(4) Uani 1 1 d . . . . .
C41 C 0.1442(2) 0.26138(11) 0.26279(10) 0.0328(4) Uani 1 1 d . . . . .
C1S C 0.1960(5) -0.0854(3) 0.0102(2) 0.0590(10) Uani 0.65 1 d D U P A 1
H1S H 0.244240 -0.040297 0.016278 0.071 Uiso 0.3 1 d R U P A 1
C2S C 0.2463(5) -0.1464(3) 0.0340(3) 0.0493(10) Uani 0.65 1 d D U P A 1
H2S H 0.327672 -0.145895 0.057822 0.059 Uiso 0.65 1 calc R U P A 1
C3S C 0.1765(4) -0.2108(3) 0.02323(19) 0.0502(9) Uani 0.65 1 d D U P A 1
H3S H 0.212870 -0.254819 0.041020 0.060 Uiso 0.35 1 d R U P A 1
C4S C 0.0564(5) -0.2148(3) -0.0119(2) 0.0567(10) Uani 0.65 1 d D U P A 1
H4S H 0.014148 -0.259449 -0.019763 0.068 Uiso 0.65 1 calc R U P A 1
C5S C -0.0004(5) -0.1514(3) -0.03537(19) 0.0618(10) Uani 0.65 1 d D U P A 1
H5S H -0.083619 -0.152784 -0.057753 0.074 Uiso 0.65 1 calc R U P A 1
C6S C 0.0646(9) -0.0880(4) -0.0258(6) 0.0557(10) Uani 0.65 1 d D U P A 1
H6S H 0.026736 -0.045381 -0.042007 0.067 Uiso 0.65 1 calc R U P A 1
C7S C 0.2649(7) -0.0142(3) 0.0159(3) 0.0450(15) Uani 0.35 1 d D U P A 1
H7SA H 0.210613 0.021821 -0.005633 0.068 Uiso 0.35 1 calc R U P A 1
H7SB H 0.350897 -0.017782 0.001170 0.068 Uiso 0.35 1 calc R U P A 1
H7SC H 0.278231 -0.000423 0.055724 0.068 Uiso 0.35 1 calc R U P A 1
C7S' C 0.2321(12) -0.2802(5) 0.0485(6) 0.057(2) Uani 0.3 1 d D U P A 1
H7SD H 0.159873 -0.314346 0.050616 0.086 Uiso 0.3 1 calc R U P A 1
H7SE H 0.276489 -0.271224 0.086428 0.086 Uiso 0.3 1 calc R U P A 1
H7SF H 0.295741 -0.299804 0.024638 0.086 Uiso 0.3 1 calc R U P A 1
C1S" C 0.1481(11) -0.1417(5) 0.0094(5) 0.0626(14) Uani 0.25 1 d D U P B 2
C2S" C 0.0563(13) -0.1861(6) -0.0163(7) 0.0551(18) Uani 0.25 1 d D U P B 2
H2S" H -0.018211 -0.167375 -0.039148 0.066 Uiso 0.25 1 calc R U P B 2
C3S" C 0.0710(10) -0.2606(5) -0.0093(4) 0.0585(18) Uani 0.25 1 d D U P B 2
H3S" H 0.009650 -0.291333 -0.030238 0.070 Uiso 0.25 1 calc R U P B 2
C4S" C 0.1728(11) -0.2908(6) 0.0276(5) 0.0564(19) Uani 0.25 1 d D U P B 2
H4S" H 0.178894 -0.340981 0.032552 0.068 Uiso 0.25 1 calc R U P B 2
C5S" C 0.2662(11) -0.2449(6) 0.0572(5) 0.0606(19) Uani 0.25 1 d D U P B 2
H5S" H 0.334611 -0.264287 0.083122 0.073 Uiso 0.25 1 calc R U P B 2
C6S" C 0.2589(11) -0.1727(6) 0.0489(5) 0.0605(18) Uani 0.25 1 d D U P B 2
H6S" H 0.323792 -0.142282 0.067971 0.073 Uiso 0.25 1 calc R U P B 2
C7S" C 0.1520(17) -0.0629(5) -0.0044(7) 0.068(3) Uani 0.25 1 d D U P B 2
H7SG H 0.234948 -0.042213 0.013340 0.102 Uiso 0.25 1 calc R U P B 2
H7SH H 0.077057 -0.038732 0.009877 0.102 Uiso 0.25 1 calc R U P B 2
H7SI H 0.146571 -0.056614 -0.045421 0.102 Uiso 0.25 1 calc R U P B 2
C1X C 0.182(2) -0.1844(10) 0.0291(13) 0.0556(17) Uani 0.1 1 d D U P C 3
C2X C 0.283(3) -0.1381(14) 0.0409(17) 0.053(2) Uani 0.1 1 d D U P C 3
H2X H 0.362740 -0.153373 0.062058 0.064 Uiso 0.1 1 calc R U P C 3
C3X C 0.270(2) -0.0669(11) 0.0217(10) 0.048(2) Uani 0.1 1 d D U P C 3
H3X H 0.337177 -0.033588 0.034067 0.057 Uiso 0.1 1 calc R U P C 3
C4X C 0.161(3) -0.0436(11) -0.0151(12) 0.054(2) Uani 0.1 1 d D U P C 3
H4X H 0.158426 0.003135 -0.030623 0.064 Uiso 0.1 1 calc R U P C 3
C5X C 0.055(5) -0.091(2) -0.028(4) 0.057(2) Uani 0.1 1 d D U P C 3
H5X H -0.023428 -0.075483 -0.050443 0.068 Uiso 0.1 1 calc R U P C 3
C6X C 0.064(2) -0.1603(13) -0.0097(13) 0.0538(18) Uani 0.1 1 d D U P C 3
H6X H -0.005140 -0.193134 -0.021189 0.065 Uiso 0.1 1 calc R U P C 3
C7X C 0.190(3) -0.2626(11) 0.0445(16) 0.053(3) Uani 0.1 1 d D U P C 3
H7XA H 0.105363 -0.285722 0.031804 0.079 Uiso 0.1 1 calc R U P C 3
H7XB H 0.260626 -0.285333 0.026137 0.079 Uiso 0.1 1 calc R U P C 3
H7XC H 0.208850 -0.267556 0.085514 0.079 Uiso 0.1 1 calc R U P C 3
C1T C -0.2238(6) 0.0000(4) 0.5100(5) 0.0627(19) Uani 0.5 1 d D U P D -1
H1TA H -0.146773 0.026838 0.526927 0.094 Uiso 0.5 1 calc R U P D -1
H1TB H -0.213572 -0.010528 0.470424 0.094 Uiso 0.5 1 calc R U P D -1
H1TC H -0.230889 -0.044874 0.530600 0.094 Uiso 0.5 1 calc R U P D -1
C2T C -0.3511(5) 0.0450(3) 0.5130(3) 0.0553(13) Uani 0.5 1 d D U P D -1
H2TA H -0.351823 0.086041 0.486784 0.066 Uiso 0.5 1 calc R U P D -1
H2TB H -0.352775 0.063839 0.551732 0.066 Uiso 0.5 1 calc R U P D -1
C3T C -0.4756(5) -0.0029(5) 0.4966(5) 0.0558(16) Uani 0.5 1 d D U P D -1
H3TA H -0.475445 -0.019595 0.457211 0.067 Uiso 0.5 1 calc R U P D -1
H3TB H -0.471131 -0.045431 0.521424 0.067 Uiso 0.5 1 calc R U P D -1
C4T C -0.6049(6) 0.0380(4) 0.5022(3) 0.0810(18) Uani 0.5 1 d D U P D -1
H4TA H -0.611252 0.080157 0.476941 0.097 Uiso 0.5 1 calc R U P D -1
H4TB H -0.606351 0.054730 0.541468 0.097 Uiso 0.5 1 calc R U P D -1
C5T C -0.7258(7) -0.0145(6) 0.4852(5) 0.096(3) Uani 0.5 1 d D U P D -1
H5TA H -0.806877 0.006234 0.496848 0.144 Uiso 0.5 1 calc R U P D -1
H5TB H -0.708442 -0.060607 0.504054 0.144 Uiso 0.5 1 calc R U P D -1
H5TC H -0.736588 -0.021592 0.444203 0.144 Uiso 0.5 1 calc R U P D -1
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C40 Co1 C41 102.41(11) . . ?
C40 Co1 P2 117.45(7) . . ?
C41 Co1 P2 99.19(7) . . ?
C40 Co1 P1 123.08(7) . . ?
C41 Co1 P1 98.77(7) . . ?
P2 Co1 P1 110.196(18) . . ?
C16 P1 C22 102.52(8) . . ?
C16 P1 C2 101.45(7) . . ?
C22 P1 C2 102.16(7) . . ?
C16 P1 Co1 115.24(6) . . ?
C22 P1 Co1 118.25(5) . . ?
C2 P1 Co1 114.90(5) . . ?
C28 P2 C12 103.60(8) . . ?
C28 P2 C34 101.68(8) . . ?
C12 P2 C34 101.04(8) . . ?
C28 P2 Co1 116.87(6) . . ?
C12 P2 Co1 115.80(6) . . ?
C34 P2 Co1 115.58(6) . . ?
C13 O1 C1 113.41(12) . . ?
C6 C1 O1 119.65(14) . . ?
C6 C1 C2 124.70(15) . . ?
O1 C1 C2 115.65(14) . . ?
C1 C2 C3 116.74(15) . . ?
C1 C2 P1 117.04(12) . . ?
C3 C2 P1 126.04(13) . . ?
C4 C3 C2 120.22(16) . . ?
C3 C4 C5 120.96(16) . . ?
C6 C5 C4 120.49(17) . . ?
C1 C6 C5 116.85(16) . . ?
C1 C6 C7 117.00(15) . . ?
C5 C6 C7 126.11(16) . . ?
C14 C7 C8 112.24(15) . . ?
C14 C7 C6 111.74(16) . . ?
C8 C7 C6 106.34(14) . . ?
C14 C7 C15 109.58(16) . . ?
C8 C7 C15 108.22(15) . . ?
C6 C7 C15 108.56(14) . . ?
C13 C8 C9 116.85(16) . . ?
C13 C8 C7 117.29(15) . . ?
C9 C8 C7 125.82(16) . . ?
C10 C9 C8 120.14(17) . . ?
C11 C10 C9 121.23(17) . . ?
C10 C11 C12 120.36(16) . . ?
C13 C12 C11 116.58(16) . . ?
C13 C12 P2 117.40(12) . . ?
C11 C12 P2 125.74(13) . . ?
O1 C13 C8 119.30(14) . . ?
O1 C13 C12 115.91(15) . . ?
C8 C13 C12 124.78(15) . . ?
C17 C16 C21 118.54(16) . . ?
C17 C16 P1 119.36(13) . . ?
C21 C16 P1 122.10(13) . . ?
C16 C17 C18 120.78(18) . . ?
C19 C18 C17 120.45(19) . . ?
C18 C19 C20 119.14(17) . . ?
C19 C20 C21 120.60(19) . . ?
C20 C21 C16 120.46(17) . . ?
C27 C22 C23 118.19(16) . . ?
C27 C22 P1 123.51(14) . . ?
C23 C22 P1 118.30(13) . . ?
C24 C23 C22 120.84(18) . . ?
C25 C24 C23 120.23(19) . . ?
C26 C25 C24 119.45(18) . . ?
C25 C26 C27 120.52(18) . . ?
C26 C27 C22 120.74(18) . . ?
C29 C28 C33 118.59(19) . . ?
C29 C28 P2 123.69(16) . . ?
C33 C28 P2 117.72(15) . . ?
C28 C29 C30 119.9(2) . . ?
C31 C30 C29 121.1(3) . . ?
C30 C31 C32 119.3(2) . . ?
C31 C32 C33 120.4(3) . . ?
C32 C33 C28 120.7(2) . . ?
C39 C34 C35 118.74(16) . . ?
C39 C34 P2 118.86(13) . . ?
C35 C34 P2 122.37(13) . . ?
C34 C35 C36 120.50(18) . . ?
C37 C36 C35 120.28(18) . . ?
C36 C37 C38 119.71(18) . . ?
C37 C38 C39 120.14(19) . . ?
C34 C39 C38 120.61(19) . . ?
O2 C40 Co1 176.6(2) . . ?
O3 C41 Co1 179.5(2) . . ?
C2S C1S C6S 118.9(5) . . ?
C2S C1S C7S 124.1(5) . . ?
C6S C1S C7S 117.1(5) . . ?
C1S C2S C3S 119.2(5) . . ?
C4S C3S C2S 122.8(5) . . ?
C4S C3S C7S' 116.9(7) . . ?
C2S C3S C7S' 120.3(6) . . ?
C3S C4S C5S 118.9(5) . . ?
C6S C5S C4S 119.9(5) . . ?
C5S C6S C1S 120.3(5) . . ?
C2S" C1S" C6S" 118.7(7) . . ?
C2S" C1S" C7S" 122.5(7) . . ?
C6S" C1S" C7S" 118.5(8) . . ?
C1S" C2S" C3S" 119.9(7) . . ?
C4S" C3S" C2S" 122.3(7) . . ?
C3S" C4S" C5S" 118.5(7) . . ?
C6S" C5S" C4S" 120.5(7) . . ?
C5S" C6S" C1S" 119.9(7) . . ?
C2X C1X C6X 118.3(7) . . ?
C2X C1X C7X 123.7(9) . . ?
C6X C1X C7X 117.2(9) . . ?
C1X C2X C3X 119.8(8) . . ?
C4X C3X C2X 122.5(8) . . ?
C3X C4X C5X 118.3(8) . . ?
C6X C5X C4X 120.3(9) . . ?
C5X C6X C1X 120.3(8) . . ?
C1T C2T C3T 109.3(5) . . ?
C4T C3T C2T 111.6(6) . . ?
C3T C4T C5T 108.3(6) . . ?
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 C40 1.726(2) . ?
Co1 C41 1.750(2) . ?
Co1 P2 2.1899(5) . ?
Co1 P1 2.1927(5) . ?
P1 C16 1.8307(16) . ?
P1 C22 1.8311(16) . ?
P1 C2 1.8341(17) . ?
P2 C28 1.8287(18) . ?
P2 C12 1.8337(18) . ?
P2 C34 1.8343(17) . ?
O1 C13 1.3818(19) . ?
O1 C1 1.3848(19) . ?
O2 C40 1.156(3) . ?
O3 C41 1.151(3) . ?
C1 C6 1.384(2) . ?
C1 C2 1.396(2) . ?
C2 C3 1.399(2) . ?
C3 C4 1.389(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.394(2) . ?
C6 C7 1.532(2) . ?
C7 C14 1.524(3) . ?
C7 C8 1.531(2) . ?
C7 C15 1.545(3) . ?
C8 C13 1.386(2) . ?
C8 C9 1.401(2) . ?
C9 C10 1.396(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.401(2) . ?
C12 C13 1.398(2) . ?
C16 C17 1.386(2) . ?
C16 C21 1.394(2) . ?
C17 C18 1.390(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.388(3) . ?
C22 C27 1.392(2) . ?
C22 C23 1.393(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.377(3) . ?
C26 C27 1.390(3) . ?
C28 C29 1.382(3) . ?
C28 C33 1.398(3) . ?
C29 C30 1.395(3) . ?
C30 C31 1.372(4) . ?
C31 C32 1.376(4) . ?
C32 C33 1.382(3) . ?
C34 C39 1.389(3) . ?
C34 C35 1.392(2) . ?
C35 C36 1.393(3) . ?
C36 C37 1.380(3) . ?
C37 C38 1.384(3) . ?
C38 C39 1.394(3) . ?
C1S C2S 1.324(7) . ?
C1S C6S 1.475(7) . ?
C1S C7S 1.475(7) . ?
C2S C3S 1.380(7) . ?
C3S C4S 1.375(6) . ?
C3S C7S' 1.483(8) . ?
C4S C5S 1.379(7) . ?
C5S C6S 1.338(7) . ?
C1S" C2S" 1.318(8) . ?
C1S" C6S" 1.471(8) . ?
C1S" C7S" 1.484(8) . ?
C2S" C3S" 1.382(8) . ?
C3S" C4S" 1.372(7) . ?
C4S" C5S" 1.381(8) . ?
C5S" C6S" 1.339(8) . ?
C1X C2X 1.321(8) . ?
C1X C6X 1.472(8) . ?
C1X C7X 1.480(8) . ?
C2X C3X 1.382(8) . ?
C3X C4X 1.377(8) . ?
C4X C5X 1.381(8) . ?
C5X C6X 1.339(8) . ?
C1T C2T 1.523(7) . ?
C2T C3T 1.534(7) . ?
C3T C4T 1.509(7) . ?
C4T C5T 1.559(8) . ?
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
C13 O1 C1 C6 40.8(2) . . . . ?
C13 O1 C1 C2 -139.04(15) . . . . ?
C6 C1 C2 C3 2.3(3) . . . . ?
O1 C1 C2 C3 -177.83(14) . . . . ?
C6 C1 C2 P1 -173.00(13) . . . . ?
O1 C1 C2 P1 6.84(19) . . . . ?
C16 P1 C2 C1 177.58(13) . . . . ?
C22 P1 C2 C1 -76.76(14) . . . . ?
Co1 P1 C2 C1 52.58(14) . . . . ?
C16 P1 C2 C3 2.74(16) . . . . ?
C22 P1 C2 C3 108.40(15) . . . . ?
Co1 P1 C2 C3 -122.27(14) . . . . ?
C1 C2 C3 C4 -1.9(2) . . . . ?
P1 C2 C3 C4 172.96(13) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
O1 C1 C6 C5 179.32(15) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
O1 C1 C6 C7 1.3(2) . . . . ?
C2 C1 C6 C7 -178.85(16) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 C7 176.71(17) . . . . ?
C1 C6 C7 C14 -161.75(16) . . . . ?
C5 C6 C7 C14 20.4(3) . . . . ?
C1 C6 C7 C8 -39.0(2) . . . . ?
C5 C6 C7 C8 143.24(18) . . . . ?
C1 C6 C7 C15 77.29(19) . . . . ?
C5 C6 C7 C15 -100.5(2) . . . . ?
C14 C7 C8 C13 161.22(17) . . . . ?
C6 C7 C8 C13 38.7(2) . . . . ?
C15 C7 C8 C13 -77.73(19) . . . . ?
C14 C7 C8 C9 -20.9(3) . . . . ?
C6 C7 C8 C9 -143.38(18) . . . . ?
C15 C7 C8 C9 100.1(2) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
C7 C8 C9 C10 -178.11(18) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C10 C11 C12 P2 -172.46(14) . . . . ?
C28 P2 C12 C13 79.03(14) . . . . ?
C34 P2 C12 C13 -175.94(13) . . . . ?
Co1 P2 C12 C13 -50.28(14) . . . . ?
C28 P2 C12 C11 -107.23(16) . . . . ?
C34 P2 C12 C11 -2.20(17) . . . . ?
Co1 P2 C12 C11 123.46(14) . . . . ?
C1 O1 C13 C8 -41.0(2) . . . . ?
C1 O1 C13 C12 138.22(15) . . . . ?
C9 C8 C13 O1 -178.79(16) . . . . ?
C7 C8 C13 O1 -0.7(2) . . . . ?
C9 C8 C13 C12 2.0(3) . . . . ?
C7 C8 C13 C12 -179.90(16) . . . . ?
C11 C12 C13 O1 178.22(14) . . . . ?
P2 C12 C13 O1 -7.5(2) . . . . ?
C11 C12 C13 C8 -2.6(3) . . . . ?
P2 C12 C13 C8 171.73(14) . . . . ?
C22 P1 C16 C17 156.42(15) . . . . ?
C2 P1 C16 C17 -98.21(16) . . . . ?
Co1 P1 C16 C17 26.57(17) . . . . ?
C22 P1 C16 C21 -24.18(17) . . . . ?
C2 P1 C16 C21 81.20(17) . . . . ?
Co1 P1 C16 C21 -154.03(14) . . . . ?
C21 C16 C17 C18 -1.6(3) . . . . ?
P1 C16 C17 C18 177.81(17) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C19 C20 C21 C16 0.7(3) . . . . ?
C17 C16 C21 C20 0.8(3) . . . . ?
P1 C16 C21 C20 -178.63(16) . . . . ?
C16 P1 C22 C27 111.06(15) . . . . ?
C2 P1 C22 C27 6.23(16) . . . . ?
Co1 P1 C22 C27 -120.98(14) . . . . ?
C16 P1 C22 C23 -68.44(15) . . . . ?
C2 P1 C22 C23 -173.27(14) . . . . ?
Co1 P1 C22 C23 59.53(15) . . . . ?
C27 C22 C23 C24 -0.4(3) . . . . ?
P1 C22 C23 C24 179.17(15) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C22 1.0(3) . . . . ?
C23 C22 C27 C26 -0.8(3) . . . . ?
P1 C22 C27 C26 179.66(15) . . . . ?
C12 P2 C28 C29 -6.40(18) . . . . ?
C34 P2 C28 C29 -110.95(17) . . . . ?
Co1 P2 C28 C29 122.25(15) . . . . ?
C12 P2 C28 C33 173.95(15) . . . . ?
C34 P2 C28 C33 69.40(16) . . . . ?
Co1 P2 C28 C33 -57.40(16) . . . . ?
C33 C28 C29 C30 0.2(3) . . . . ?
P2 C28 C29 C30 -179.45(16) . . . . ?
C28 C29 C30 C31 -1.5(3) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C31 C32 C33 C28 -2.2(4) . . . . ?
C29 C28 C33 C32 1.6(3) . . . . ?
P2 C28 C33 C32 -178.69(17) . . . . ?
C28 P2 C34 C39 -160.42(16) . . . . ?
C12 P2 C34 C39 93.02(17) . . . . ?
Co1 P2 C34 C39 -32.79(18) . . . . ?
C28 P2 C34 C35 21.36(18) . . . . ?
C12 P2 C34 C35 -85.19(16) . . . . ?
Co1 P2 C34 C35 149.00(14) . . . . ?
C39 C34 C35 C36 -0.1(3) . . . . ?
P2 C34 C35 C36 178.15(15) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
C35 C36 C37 C38 0.9(3) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C35 C34 C39 C38 0.8(3) . . . . ?
P2 C34 C39 C38 -177.48(17) . . . . ?
C37 C38 C39 C34 -0.7(4) . . . . ?
C6S C1S C2S C3S 1.9(11) . . . . ?
C7S C1S C2S C3S -176.4(6) . . . . ?
C1S C2S C3S C4S 0.5(9) . . . . ?
C1S C2S C3S C7S' 178.7(8) . . . . ?
C2S C3S C4S C5S -3.1(8) . . . . ?
C7S' C3S C4S C5S 178.7(7) . . . . ?
C3S C4S C5S C6S 3.0(11) . . . . ?
C4S C5S C6S C1S -0.7(17) . . . . ?
C2S C1S C6S C5S -1.8(17) . . . . ?
C7S C1S C6S C5S 176.5(10) . . . . ?
C6S" C1S" C2S" C3S" -5(2) . . . . ?
C7S" C1S" C2S" C3S" 168.7(15) . . . . ?
C1S" C2S" C3S" C4S" 5(2) . . . . ?
C2S" C3S" C4S" C5S" -2(2) . . . . ?
C3S" C4S" C5S" C6S" -1.6(19) . . . . ?
C4S" C5S" C6S" C1S" 2(2) . . . . ?
C2S" C1S" C6S" C5S" 1(2) . . . . ?
C7S" C1S" C6S" C5S" -172.6(14) . . . . ?
C6X C1X C2X C3X 6(6) . . . . ?
C7X C1X C2X C3X 176(3) . . . . ?
C1X C2X C3X C4X -7(6) . . . . ?
C2X C3X C4X C5X 7(7) . . . . ?
C3X C4X C5X C6X -6(11) . . . . ?
C4X C5X C6X C1X 5(12) . . . . ?
C2X C1X C6X C5X -5(7) . . . . ?
C7X C1X C6X C5X -176(6) . . . . ?
C1T C2T C3T C4T 176.8(7) . . . . ?
C2T C3T C4T C5T -179.6(8) . . . . ?
