#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:09:01 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710550.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_7710550
loop_
_publ_author_name
'Parsutkar, Mahesh M.'
'Moore, Curtis E.'
'RajanBabu, T. V.'
_publ_section_title
;
 Activator-free single-component Co(i)-catalysts for regio- and
 enantioselective heterodimerization and hydroacylation reactions of
 1,3-dienes. New reduction procedures for synthesis of [L]Co(i)-complexes
 and comparison to in situ generated catalysts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01484J
_journal_year                    2022
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C87  H90  P6  Cl2  Co2, 4.5(C4 H8 O1)'
_chemical_formula_sum            'C105 H126 Cl2 Co2 O4.5 P6'
_chemical_formula_weight         1834.63
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2197g2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-02-14T14:13:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-12-17 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.094(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3756(17)
_cell_length_b                   39.096(6)
_cell_length_c                   11.5017(18)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.110
_cell_measurement_theta_min      2.860
_cell_measurement_wavelength     0.71073
_cell_volume                     5086.4(13)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT_2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            70040
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.86
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS )'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
TITL shelx     P 21         R = 0.08
CELL   11.3756   39.0960   11.5017     90.00     96.09     90.00
SPGR P21
# Solvent Accessible Volume =       437
# Electrons Found in S.A.V. =       125
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.375 0.399 0.672 !       2.93 eA-3
C102 0.437 0.399 0.621 !       2.62 eA-3
C103 0.273 0.383 0.652 !       2.54 eA-3
C104 0.359 0.431 0.586 !       2.39 eA-3
C105 0.212 0.375 0.737 !       2.17 eA-3
C106 0.797 0.917 0.344 !       2.16 eA-3
C107 0.799 0.880 0.356 !       2.08 eA-3
C108 0.231 0.425 0.626 !       2.04 eA-3
C109 0.684 0.938 0.354 !       1.95 eA-3
C110 0.454 0.406 0.747 !       1.31 eA-3
C111 0.433 0.447 0.542 !       1.22 eA-3
C112 0.474 0.882 0.373 !       1.16 eA-3
C113 0.828 0.938 0.294 !       1.11 eA-3
C114 0.751 0.961 0.277 !       1.06 eA-3
Q115 0.571 0.873 0.423 !       1.01 eA-3
Q116 0.844 0.960 0.280 !       0.96 eA-3
C117 0.066 0.384 0.699 !       0.96 eA-3
Q118 0.690 0.907 0.549 !       0.95 eA-3
Q119 0.421 0.916 0.859 !       0.94 eA-3
Q120 0.499 0.641 0.889 !       0.93 eA-3
C121 0.242 0.421 0.483 !       0.92 eA-3
C122 0.094 0.360 0.711 !       0.91 eA-3
Q123 0.283 0.397 0.489 !       0.90 eA-3
Q124 0.512 0.406 0.480 !       0.90 eA-3
Q125 0.681 0.921 0.560 !       0.89 eA-3
C126 0.124 0.422 0.573 !       0.89 eA-3
Q127 0.742 0.890 0.459 !       0.89 eA-3
Q128 0.574 0.944 0.571 !       0.88 eA-3
C129 0.502 0.421 0.502 !       0.88 eA-3
Q130 0.421 0.962 0.866 !       0.86 eA-3
Q131 0.155 0.357 0.797 !       0.86 eA-3
Q132 0.504 0.937 0.943 !       0.85 eA-3
Q133 0.540 0.413 0.736 !       0.83 eA-3
Q134 0.820 0.888 0.541 !       0.83 eA-3
Q135 0.139 0.487 0.605 !       0.83 eA-3
Q136 0.919 0.798 0.099 !       0.83 eA-3
Q137 0.616 0.819 0.391 !       0.80 eA-3
Q138 0.938 0.827 0.056 !       0.78 eA-3
Q139 0.118 0.430 0.763 !       0.78 eA-3
Q140 0.436 0.299 0.741 !       0.78 eA-3
Q141 0.534 0.931 0.244 !       0.78 eA-3
C142 0.477 0.913 0.406 !       0.76 eA-3
Q143 0.497 0.436 0.131 !       0.75 eA-3
Q144 0.748 0.863 0.436 !       0.75 eA-3
Q145 0.372 0.470 0.517 !       0.75 eA-3
Q146 0.883 0.943 0.448 !       0.75 eA-3
C147 0.345 0.453 0.734 !       0.74 eA-3
Q148 0.531 0.953 0.329 !       0.73 eA-3
Q149 0.280 0.515 0.837 !       0.72 eA-3
Q150 0.657 0.438 0.145 !       0.71 eA-3
Q151 0.952 0.929 0.387 !       0.71 eA-3
Q152 0.601 0.407 0.655 !       0.70 eA-3
Q153 0.624 0.664 0.431 !       0.69 eA-3
Q154 0.714 0.977 0.195 !       0.68 eA-3
Q155 0.888 0.837 0.315 !       0.67 eA-3
Q156 0.724 0.820 0.386 !       0.67 eA-3
Q157 0.389 0.448 0.826 !       0.66 eA-3
Q158 0.576 0.834 0.206 !       0.65 eA-3
Q159 0.654 0.929 0.149 !       0.63 eA-3
Q160 0.643 0.845 0.123 !       0.62 eA-3
Q161 0.390 0.423 0.829 !       0.62 eA-3
Q162 0.130 0.455 0.626 !       0.62 eA-3
Q163 0.962 0.905 0.421 !       0.60 eA-3
Q164 0.811 0.830 0.371 !       0.60 eA-3
C165 0.266 0.359 0.836 !       0.60 eA-3
Q166 0.194 0.936 0.938 !       0.60 eA-3
Q167 0.455 0.140 0.585 !       0.60 eA-3
Q168 0.606 0.408 0.214 !       0.60 eA-3
Q169 0.665 0.437 0.214 !       0.60 eA-3
Q170 0.528 0.381 0.147 !       0.60 eA-3
Q171 0.112 0.370 0.610 !       0.59 eA-3
Q172 0.501 0.343 0.690 !       0.59 eA-3
Q173 0.803 0.813 0.019 !       0.59 eA-3
Q174 0.588 0.916 0.566 !       0.58 eA-3
Q175 0.235 0.503 0.647 !       0.57 eA-3
Q176 0.442 0.133 0.632 !       0.57 eA-3
Q177 0.596 0.671 0.525 !       0.57 eA-3
Q178 0.309 0.881 0.751 !       0.56 eA-3
Q179 0.986 0.854 0.270 !       0.56 eA-3
Q180 0.338 0.898 0.400 !       0.56 eA-3
Q181 0.365 0.109 0.555 !       0.56 eA-3
Q182 0.457 0.843 0.182 !       0.55 eA-3
Q183 0.594 0.440 0.884 !       0.55 eA-3
Q184 0.113 0.126 0.579 !       0.54 eA-3
Q185 0.683 0.312 0.760 !       0.54 eA-3
Q186 0.993 0.939 0.310 !       0.54 eA-3
Q187 0.766 0.928 0.133 !       0.54 eA-3
Q188 0.076 0.368 0.833 !       0.54 eA-3
Q189 0.613 0.508 0.277 !       0.53 eA-3
Q190 0.995 0.919 0.315 !       0.53 eA-3
Q191 0.068 0.290 0.115 !       0.53 eA-3
Q192 0.685 0.801 0.205 !       0.53 eA-3
Q193 0.551 0.359 0.544 !       0.53 eA-3
Q194 0.613 0.462 0.264 !       0.52 eA-3
Q195 0.959 0.891 0.142 !       0.52 eA-3
Q196 0.387 0.101 0.384 !       0.52 eA-3
Q197 0.146 0.673 0.218 !       0.52 eA-3
Q198 0.634 0.824 0.142 !       0.52 eA-3
Q199 0.608 0.367 0.189 !       0.52 eA-3
;
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         18016
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0652P)²+22.9801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                16948
_reflns_number_total             18016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01484j2.cif
_cod_data_source_block           RajanBabu2182
_cod_original_cell_volume        5086.3(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C105 H126 Cl2 Co2 O4.50 P6'
_cod_database_code               7710550
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6210(9) 0.3554(3) 0.0873(9) 0.030(2) Uani 1 d . .
H1 H 0.6512 0.3332 0.1225 0.036 Uiso 1 calc . .
C2 C 0.7091(9) 0.3662(3) 0.0002(9) 0.029(2) Uani 1 d . .
H2A H 0.7196 0.3466 -0.0522 0.035 Uiso 1 calc . .
H2B H 0.7866 0.3707 0.0453 0.035 Uiso 1 calc . .
C3 C 0.6750(10) 0.3987(3) -0.0787(9) 0.030(2) Uani 1 d . .
H3 H 0.5874 0.3988 -0.0994 0.036 Uiso 1 calc . .
C4 C 0.4988(10) 0.3481(3) 0.0275(11) 0.042(3) Uani 1 d . .
H4A H 0.4466 0.3414 0.086 0.062 Uiso 1 calc . .
H4B H 0.4675 0.3687 -0.0132 0.062 Uiso 1 calc . .
H4C H 0.5031 0.3295 -0.0291 0.062 Uiso 1 calc . .
C5 C 0.7341(12) 0.3953(3) -0.1913(9) 0.046(3) Uani 1 d . .
H5A H 0.7141 0.4152 -0.2414 0.069 Uiso 1 calc . .
H5B H 0.8201 0.3941 -0.1723 0.069 Uiso 1 calc . .
H5C H 0.7062 0.3744 -0.2326 0.069 Uiso 1 calc . .
C6 C 0.7477(10) 0.3753(2) 0.3099(10) 0.033(2) Uani 1 d . .
C7 C 0.8403(11) 0.3538(3) 0.2868(12) 0.043(3) Uani 1 d . .
H7 H 0.8351 0.3416 0.2151 0.052 Uiso 1 calc . .
C8 C 0.9383(11) 0.3501(3) 0.3648(15) 0.057(4) Uani 1 d . .
H8 H 1.0003 0.3357 0.3449 0.069 Uiso 1 calc . .
C9 C 0.9508(13) 0.3665(3) 0.4715(14) 0.055(3) Uani 1 d . .
H9 H 1.0197 0.3634 0.5248 0.066 Uiso 1 calc . .
C10 C 0.8607(13) 0.3875(3) 0.4985(12) 0.052(3) Uani 1 d . .
H10 H 0.867 0.3991 0.5714 0.063 Uiso 1 calc . .
C11 C 0.7585(9) 0.3918(3) 0.4184(9) 0.033(2) Uani 1 d . .
H11 H 0.6964 0.4061 0.4386 0.039 Uiso 1 calc . .
C12 C 0.5035(8) 0.3654(3) 0.2887(8) 0.027(2) Uani 1 d . .
C13 C 0.3945(11) 0.3800(4) 0.2843(14) 0.061(4) Uani 1 d . .
H13 H 0.3815 0.4014 0.2462 0.073 Uiso 1 calc . .
C14 C 0.2996(11) 0.3642(5) 0.3349(17) 0.081(6) Uani 1 d . .
H14 H 0.2243 0.3749 0.3306 0.097 Uiso 1 calc . .
C15 C 0.3186(14) 0.3332(4) 0.3901(14) 0.070(5) Uani 1 d . .
H15 H 0.2559 0.3221 0.4235 0.084 Uiso 1 calc . .
C16 C 0.4280(13) 0.3184(3) 0.3969(12) 0.054(3) Uani 1 d . .
H16 H 0.441 0.2974 0.4375 0.064 Uiso 1 calc . .
C17 C 0.5202(12) 0.3334(3) 0.3460(11) 0.046(3) Uani 1 d . .
H17 H 0.5946 0.3222 0.3494 0.055 Uiso 1 calc . .
C18 C 0.8748(9) 0.4339(2) 0.0484(9) 0.029(2) Uani 1 d . .
C19 C 0.9168(8) 0.4289(3) 0.1632(9) 0.028(2) Uani 1 d . .
H19 H 0.8634 0.4291 0.2214 0.034 Uiso 1 calc . .
C20 C 1.0358(10) 0.4235(3) 0.1953(12) 0.045(3) Uani 1 d . .
H20 H 1.0624 0.4199 0.2754 0.054 Uiso 1 calc . .
C21 C 1.1148(12) 0.4233(4) 0.1169(16) 0.061(4) Uani 1 d . .
H21 H 1.1964 0.4197 0.1408 0.073 Uiso 1 calc . .
C22 C 1.0742(11) 0.4283(3) -0.0011(15) 0.058(4) Uani 1 d . .
H22 H 1.129 0.4276 -0.0579 0.069 Uiso 1 calc . .
C23 C 0.9578(10) 0.4342(3) -0.0361(11) 0.043(3) Uani 1 d . .
H23 H 0.9321 0.4385 -0.1161 0.052 Uiso 1 calc . .
C24 C 0.7003(9) 0.4728(3) -0.0913(8) 0.026(2) Uani 1 d . .
C25 C 0.7789(9) 0.5001(3) -0.0839(8) 0.028(2) Uani 1 d . .
H25 H 0.8484 0.4991 -0.0304 0.033 Uiso 1 calc . .
C26 C 0.7573(12) 0.5290(3) -0.1539(9) 0.040(3) Uani 1 d . .
H26 H 0.8115 0.5476 -0.1463 0.048 Uiso 1 calc . .
C27 C 0.6606(13) 0.5310(3) -0.2322(9) 0.047(3) Uani 1 d . .
H27 H 0.6485 0.5506 -0.2813 0.056 Uiso 1 calc . .
C28 C 0.5771(11) 0.5041(3) -0.2413(9) 0.041(3) Uani 1 d . .
H28 H 0.5072 0.5056 -0.2942 0.049 Uiso 1 calc . .
C29 C 0.5992(11) 0.4752(3) -0.1716(9) 0.037(3) Uani 1 d . .
H29 H 0.5445 0.4568 -0.1786 0.044 Uiso 1 calc . .
C30 C 0.6511(8) 0.5242(2) 0.1940(7) 0.0207(19) Uani 1 d . .
H30 H 0.7233 0.5194 0.1541 0.025 Uiso 1 calc . .
C31 C 0.6806(9) 0.5551(2) 0.2745(8) 0.0226(19) Uani 1 d . .
H31A H 0.7347 0.5476 0.3428 0.027 Uiso 1 calc . .
H31B H 0.6069 0.5633 0.3038 0.027 Uiso 1 calc . .
C32 C 0.7389(9) 0.5855(2) 0.2144(8) 0.024(2) Uani 1 d . .
H32 H 0.6796 0.5948 0.152 0.029 Uiso 1 calc . .
C33 C 0.5513(9) 0.5322(3) 0.0973(8) 0.028(2) Uani 1 d . .
H33A H 0.535 0.512 0.0479 0.042 Uiso 1 calc . .
H33B H 0.4798 0.5386 0.1327 0.042 Uiso 1 calc . .
H33C H 0.5753 0.5512 0.0494 0.042 Uiso 1 calc . .
C34 C 0.8464(9) 0.5739(3) 0.1569(9) 0.028(2) Uani 1 d . .
H34A H 0.8809 0.5936 0.12 0.041 Uiso 1 calc . .
H34B H 0.9051 0.5641 0.2162 0.041 Uiso 1 calc . .
H34C H 0.8226 0.5566 0.0974 0.041 Uiso 1 calc . .
C35 C 0.7330(8) 0.4820(2) 0.3872(8) 0.0208(18) Uani 1 d . .
C36 C 0.8531(9) 0.4853(3) 0.3640(9) 0.030(2) Uani 1 d . .
H36 H 0.8699 0.4895 0.2861 0.036 Uiso 1 calc . .
C37 C 0.9441(11) 0.4827(3) 0.4499(10) 0.041(3) Uani 1 d . .
H37 H 1.0229 0.485 0.4306 0.049 Uiso 1 calc . .
C38 C 0.9243(10) 0.4766(3) 0.5671(10) 0.040(3) Uani 1 d . .
H38 H 0.9884 0.4747 0.6268 0.048 Uiso 1 calc . .
C39 C 0.8092(10) 0.4734(3) 0.5923(9) 0.036(2) Uani 1 d . .
H39 H 0.7934 0.4696 0.6707 0.043 Uiso 1 calc . .
C40 C 0.7160(10) 0.4757(3) 0.5046(8) 0.029(2) Uani 1 d . .
H40 H 0.6377 0.4729 0.5246 0.035 Uiso 1 calc . .
C41 C 0.4824(7) 0.4947(2) 0.3414(7) 0.0191(18) Uani 1 d . .
C42 C 0.3761(9) 0.4800(3) 0.2960(9) 0.035(2) Uani 1 d . .
H42 H 0.3743 0.4648 0.2315 0.042 Uiso 1 calc . .
C43 C 0.2722(10) 0.4877(3) 0.3449(12) 0.047(3) Uani 1 d . .
H43 H 0.2002 0.4769 0.3158 0.056 Uiso 1 calc . .
C44 C 0.2740(9) 0.5111(3) 0.4367(9) 0.037(3) Uani 1 d . .
H44 H 0.2033 0.5164 0.4699 0.044 Uiso 1 calc . .
C45 C 0.3793(9) 0.5265(3) 0.4787(8) 0.029(2) Uani 1 d . .
H45 H 0.3801 0.5426 0.5406 0.035 Uiso 1 calc . .
C46 C 0.4834(8) 0.5188(2) 0.4328(8) 0.0231(19) Uani 1 d . .
H46 H 0.5551 0.5297 0.4624 0.028 Uiso 1 calc . .
C47 C 0.8918(8) 0.6004(3) 0.4248(7) 0.0237(19) Uani 1 d . .
C48 C 0.8618(9) 0.5831(3) 0.5238(8) 0.028(2) Uani 1 d . .
H48 H 0.7818 0.5824 0.5403 0.033 Uiso 1 calc . .
C49 C 0.9493(10) 0.5668(3) 0.5987(9) 0.036(2) Uani 1 d . .
H49 H 0.927 0.5548 0.6648 0.043 Uiso 1 calc . .
C50 C 1.0665(10) 0.5676(3) 0.5796(9) 0.035(2) Uani 1 d . .
H50 H 1.1254 0.5567 0.6316 0.042 Uiso 1 calc . .
C51 C 1.0953(10) 0.5849(3) 0.4814(9) 0.037(2) Uani 1 d . .
H51 H 1.1758 0.5861 0.4668 0.045 Uiso 1 calc . .
C52 C 1.0100(9) 0.6005(3) 0.4037(8) 0.031(2) Uani 1 d . .
H52 H 1.0326 0.6114 0.3356 0.037 Uiso 1 calc . .
C53 C 0.8491(9) 0.6525(2) 0.2524(9) 0.027(2) Uani 1 d . .
C54 C 0.8268(9) 0.6591(3) 0.1338(10) 0.033(2) Uani 1 d . .
H54 H 0.7732 0.645 0.0865 0.039 Uiso 1 calc . .
C55 C 0.8826(12) 0.6865(3) 0.0827(12) 0.050(3) Uani 1 d . .
H55 H 0.8645 0.6912 0.0017 0.06 Uiso 1 calc . .
C56 C 0.9622(11) 0.7063(3) 0.1485(12) 0.046(3) Uani 1 d . .
H56 H 0.9996 0.7247 0.1125 0.055 Uiso 1 calc . .
C57 C 0.9908(12) 0.7002(3) 0.2704(12) 0.049(3) Uani 1 d . .
H57 H 1.047 0.7139 0.3163 0.059 Uiso 1 calc . .
C58 C 0.9329(10) 0.6732(3) 0.3197(10) 0.037(3) Uani 1 d . .
H58 H 0.9502 0.6686 0.4008 0.044 Uiso 1 calc . .
C59 C 0.3967(9) 0.6908(3) 0.4501(9) 0.032(2) Uani 1 d . .
H59 H 0.3411 0.7068 0.4043 0.038 Uiso 1 calc . .
C60 C 0.4782(11) 0.7131(3) 0.5336(9) 0.035(3) Uani 1 d . .
H60A H 0.5245 0.7278 0.4854 0.042 Uiso 1 calc . .
H60B H 0.4275 0.7284 0.5754 0.042 Uiso 1 calc . .
C61 C 0.5656(10) 0.6957(3) 0.6257(9) 0.035(2) Uani 1 d . .
H61 H 0.5237 0.6759 0.6579 0.042 Uiso 1 calc . .
C62 C 0.3191(12) 0.6665(3) 0.5151(10) 0.044(3) Uani 1 d . .
H62A H 0.2689 0.6529 0.4581 0.066 Uiso 1 calc . .
H62B H 0.3699 0.6512 0.566 0.066 Uiso 1 calc . .
H62C H 0.2693 0.68 0.5625 0.066 Uiso 1 calc . .
C63 C 0.6005(11) 0.7205(3) 0.7276(10) 0.042(3) Uani 1 d . .
H63A H 0.6564 0.7092 0.786 0.063 Uiso 1 calc . .
H63B H 0.6377 0.7409 0.698 0.063 Uiso 1 calc . .
H63C H 0.5297 0.7272 0.7636 0.063 Uiso 1 calc . .
C64 C 0.3561(8) 0.6435(3) 0.2621(8) 0.028(2) Uani 1 d . .
C65 C 0.3572(10) 0.6070(3) 0.2754(9) 0.036(2) Uani 1 d . .
H65 H 0.4188 0.5959 0.3236 0.044 Uiso 1 calc . .
C66 C 0.2655(9) 0.5881(3) 0.2161(8) 0.034(2) Uani 1 d . .
H66 H 0.2624 0.5641 0.2276 0.041 Uiso 1 calc . .
C67 C 0.1803(12) 0.6036(3) 0.1417(10) 0.046(3) Uani 1 d . .
H67 H 0.1216 0.5899 0.099 0.055 Uiso 1 calc . .
C68 C 0.1773(10) 0.6383(3) 0.1271(10) 0.043(3) Uani 1 d . .
H68 H 0.1167 0.649 0.0767 0.051 Uiso 1 calc . .
C69 C 0.2681(9) 0.6576(3) 0.1902(10) 0.036(2) Uani 1 d . .
H69 H 0.2668 0.6818 0.1814 0.043 Uiso 1 calc . .
C70 C 0.4993(9) 0.7008(3) 0.2333(8) 0.031(2) Uani 1 d . .
C71 C 0.5514(13) 0.6898(4) 0.1359(11) 0.055(4) Uani 1 d . .
H71 H 0.5692 0.6662 0.1282 0.066 Uiso 1 calc . .
C72 C 0.5781(15) 0.7125(5) 0.0498(12) 0.069(5) Uani 1 d . .
H72 H 0.6185 0.7048 -0.0135 0.082 Uiso 1 calc . .
C73 C 0.5454(15) 0.7463(4) 0.0571(14) 0.071(5) Uani 1 d . .
H73 H 0.5621 0.7619 -0.0023 0.085 Uiso 1 calc . .
C74 C 0.4889(15) 0.7576(4) 0.1494(12) 0.062(4) Uani 1 d . .
H74 H 0.4635 0.7807 0.1525 0.075 Uiso 1 calc . .
C75 C 0.4689(13) 0.7345(3) 0.2401(10) 0.049(3) Uani 1 d . .
H75 H 0.4339 0.7426 0.3064 0.059 Uiso 1 calc . .
C76 C 0.7728(10) 0.7173(3) 0.5221(9) 0.034(2) Uani 1 d . .
C77 C 0.7529(11) 0.7290(3) 0.4078(10) 0.038(3) Uani 1 d . .
H77 H 0.7055 0.7161 0.3507 0.046 Uiso 1 calc . .
C78 C 0.8031(12) 0.7600(3) 0.3768(12) 0.050(3) Uani 1 d . .
H78 H 0.7858 0.7687 0.2997 0.061 Uiso 1 calc . .
C79 C 0.8778(11) 0.7781(3) 0.4579(13) 0.048(3) Uani 1 d . .
H79 H 0.9151 0.7986 0.4361 0.057 Uiso 1 calc . .
C80 C 0.8966(13) 0.7661(3) 0.5692(14) 0.059(4) Uani 1 d . .
H80 H 0.9457 0.7787 0.6258 0.07 Uiso 1 calc . .
C81 C 0.8459(11) 0.7360(3) 0.6020(11) 0.044(3) Uani 1 d . .
H81 H 0.8614 0.7281 0.6802 0.052 Uiso 1 calc . .
C82 C 0.7914(9) 0.6600(3) 0.6806(8) 0.030(2) Uani 1 d . .
C83 C 0.9136(13) 0.6600(3) 0.6808(11) 0.051(3) Uani 1 d . .
H83 H 0.949 0.6721 0.6219 0.061 Uiso 1 calc . .
C84 C 0.9832(13) 0.6426(3) 0.7658(11) 0.054(4) Uani 1 d . .
H84 H 1.0667 0.6434 0.7658 0.064 Uiso 1 calc . .
C85 C 0.9350(14) 0.6236(3) 0.8527(11) 0.056(4) Uani 1 d . .
H85 H 0.9837 0.6118 0.9119 0.068 Uiso 1 calc . .
C86 C 0.8127(15) 0.6229(3) 0.8480(10) 0.057(4) Uani 1 d . .
H86 H 0.7778 0.6097 0.9046 0.069 Uiso 1 calc . .
C87 C 0.7398(12) 0.6403(3) 0.7656(8) 0.040(3) Uani 1 d . .
H87 H 0.6564 0.6392 0.7655 0.048 Uiso 1 calc . .
P1 P 0.6160(2) 0.38593(6) 0.2110(2) 0.0236(5) Uani 1 d . .
P2 P 0.7169(2) 0.43754(7) 0.0123(2) 0.0222(5) Uani 1 d . .
P3 P 0.6158(2) 0.48382(6) 0.26992(19) 0.0190(5) Uani 1 d . .
P4 P 0.7723(2) 0.61982(6) 0.32844(19) 0.0212(5) Uani 1 d . .
P5 P 0.6959(2) 0.67802(6) 0.5580(2) 0.0256(5) Uani 1 d . .
P6 P 0.4761(2) 0.66762(7) 0.3419(2) 0.0253(5) Uani 1 d . .
Cl1 Cl 0.4107(2) 0.43829(7) 0.0203(2) 0.0328(5) Uani 1 d . .
Cl2 Cl 0.5472(2) 0.59947(6) 0.5536(2) 0.0300(5) Uani 1 d . .
Co1 Co 0.57994(10) 0.43913(3) 0.13991(10) 0.0202(3) Uani 1 d . .
Co2 Co 0.62447(11) 0.63665(3) 0.43490(10) 0.0222(3) Uani 1 d . .
O1A O 0.6855(12) 0.2845(3) 0.5443(11) 0.087(4) Uani 1 d . .
C1A C 0.6748(17) 0.3118(4) 0.6237(15) 0.074(5) Uani 1 d . .
H1A1 H 0.5967 0.3111 0.6543 0.089 Uiso 1 calc . .
H1A2 H 0.6834 0.3341 0.5846 0.089 Uiso 1 calc . .
C2A C 0.774(3) 0.3068(5) 0.7222(17) 0.139(12) Uani 1 d . .
H2A1 H 0.8246 0.3273 0.7313 0.166 Uiso 1 calc . .
H2A2 H 0.7406 0.3024 0.7971 0.166 Uiso 1 calc . .
C3A C 0.8412(15) 0.2770(6) 0.6880(16) 0.084(5) Uani 1 d . .
H3A1 H 0.8219 0.2563 0.7318 0.1 Uiso 1 calc . .
H3A2 H 0.9273 0.2812 0.7016 0.1 Uiso 1 calc . .
C4A C 0.8023(14) 0.2733(5) 0.5621(16) 0.082(5) Uani 1 d . .
H4A1 H 0.8528 0.2873 0.5155 0.098 Uiso 1 calc . .
H4A2 H 0.8078 0.2491 0.538 0.098 Uiso 1 calc . .
O1B O 0.9658(11) 0.0378(4) 0.0148(10) 0.086(4) Uani 1 d . .
C1B C 0.9185(17) 0.0296(5) 0.1186(14) 0.084(6) Uani 1 d . .
H1B1 H 0.9786 0.0166 0.1691 0.101 Uiso 1 calc . .
H1B2 H 0.9039 0.0512 0.1597 0.101 Uiso 1 calc . .
C2B C 0.815(3) 0.0110(6) 0.107(3) 0.153(14) Uani 1 d . .
H2B1 H 0.7541 0.0214 0.1509 0.183 Uiso 1 calc . .
H2B2 H 0.8286 -0.013 0.1324 0.183 Uiso 1 calc . .
C3B C 0.7856(17) 0.0138(6) -0.020(2) 0.112(9) Uani 1 d . .
H3B1 H 0.7334 0.0337 -0.039 0.135 Uiso 1 calc . .
H3B2 H 0.7443 -0.0071 -0.0509 0.135 Uiso 1 calc . .
C4B C 0.8992(15) 0.0181(5) -0.0715(16) 0.081(5) Uani 1 d . .
H4B1 H 0.9373 -0.0042 -0.083 0.097 Uiso 1 calc . .
H4B2 H 0.8876 0.0304 -0.1471 0.097 Uiso 1 calc . .
O1C O 0.6955(18) 0.1426(5) 0.1771(15) 0.139(7) Uani 1 d . .
C1C C 0.598(2) 0.1511(6) 0.103(2) 0.108(8) Uani 1 d . .
H1C1 H 0.6233 0.164 0.0354 0.13 Uiso 1 calc . .
H1C2 H 0.5459 0.166 0.1438 0.13 Uiso 1 calc . .
C2C C 0.532(2) 0.1198(7) 0.0596(19) 0.125(9) Uani 1 d . .
H2C1 H 0.4463 0.1226 0.0626 0.149 Uiso 1 calc . .
H2C2 H 0.5475 0.1142 -0.0215 0.149 Uiso 1 calc . .
C3C C 0.581(2) 0.0935(6) 0.1417(17) 0.101(7) Uani 1 d . .
H3C1 H 0.5242 0.0878 0.1985 0.121 Uiso 1 calc . .
H3C2 H 0.599 0.0723 0.0995 0.121 Uiso 1 calc . .
C4C C 0.684(3) 0.1077(5) 0.199(3) 0.142(11) Uani 1 d . .
H4C1 H 0.685 0.1041 0.284 0.17 Uiso 1 calc . .
H4C2 H 0.7535 0.0956 0.173 0.17 Uiso 1 calc . .
O1D O 0.767(2) 0.2747(4) 0.1079(18) 0.178(10) Uani 1 d . .
C1D C 0.813(3) 0.2487(7) 0.0417(17) 0.124(10) Uani 1 d . .
H1D1 H 0.7488 0.2376 -0.009 0.149 Uiso 1 calc . .
H1D2 H 0.8695 0.2588 -0.009 0.149 Uiso 1 calc . .
C2D C 0.871(3) 0.2249(7) 0.115(2) 0.135(11) Uani 1 d . .
H2D1 H 0.9561 0.2303 0.1301 0.161 Uiso 1 calc . .
H2D2 H 0.8617 0.2016 0.0807 0.161 Uiso 1 calc . .
C3D C 0.811(2) 0.2276(5) 0.2237(16) 0.093(6) Uani 1 d . .
H3D1 H 0.7546 0.2085 0.2289 0.111 Uiso 1 calc . .
H3D2 H 0.8698 0.2271 0.2937 0.111 Uiso 1 calc . .
C4D C 0.750(2) 0.2599(5) 0.2144(18) 0.096(6) Uani 1 d . .
H4D1 H 0.6646 0.2564 0.2198 0.115 Uiso 1 calc . .
H4D2 H 0.7813 0.2752 0.2792 0.115 Uiso 1 calc . .
O1E O 0.1808(18) 0.2916(7) 0.0871(15) 0.083(7) Uani 0.5 d . .
C1E C 0.077(2) 0.3056(9) 0.124(2) 0.070(8) Uani 0.5 d . .
H1E1 H 0.0944 0.3186 0.1977 0.084 Uiso 0.5 calc . .
H1E2 H 0.018 0.2877 0.1345 0.084 Uiso 0.5 calc . .
C2E C 0.040(3) 0.3274(10) 0.030(3) 0.100(10) Uani 0.5 d . .
H2E1 H 0.075 0.3504 0.0428 0.12 Uiso 0.5 calc . .
H2E2 H -0.0476 0.3297 0.0221 0.12 Uiso 0.5 calc . .
C3E C 0.076(3) 0.3126(11) -0.073(3) 0.103(11) Uani 0.5 d . .
H3E1 H 0.0175 0.2958 -0.1075 0.123 Uiso 0.5 calc . .
H3E2 H 0.0882 0.3303 -0.132 0.123 Uiso 0.5 calc . .
C4E C 0.184(2) 0.2965(11) -0.033(2) 0.079(9) Uani 0.5 d . .
H4E1 H 0.1906 0.2743 -0.0732 0.094 Uiso 0.5 calc . .
H4E2 H 0.2514 0.3111 -0.0481 0.094 Uiso 0.5 calc . .
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 0 '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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.8b13812 2019
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
C4 C1 C2 112.6(9) . . ?
C4 C1 P1 111.5(7) . . ?
C2 C1 P1 113.1(7) . . ?
C4 C1 H1 106.4 . . ?
C2 C1 H1 106.4 . . ?
P1 C1 H1 106.4 . . ?
C1 C2 C3 117.0(8) . . ?
C1 C2 H2A 108 . . ?
C3 C2 H2A 108 . . ?
C1 C2 H2B 108 . . ?
C3 C2 H2B 108 . . ?
H2A C2 H2B 107.3 . . ?
C5 C3 C2 108.3(9) . . ?
C5 C3 P2 115.8(8) . . ?
C2 C3 P2 107.3(7) . . ?
C5 C3 H3 108.4 . . ?
C2 C3 H3 108.4 . . ?
P2 C3 H3 108.4 . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 116.8(11) . . ?
C7 C6 P1 127.2(10) . . ?
C11 C6 P1 115.9(8) . . ?
C8 C7 C6 121.4(13) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 122.5(12) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 118.0(13) . . ?
C10 C9 H9 121 . . ?
C8 C9 H9 121 . . ?
C9 C10 C11 120.4(13) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.9(11) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C17 117.6(10) . . ?
C13 C12 P1 118.8(8) . . ?
C17 C12 P1 123.4(8) . . ?
C12 C13 C14 122.2(12) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 118.8(13) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 119.9(12) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.5(13) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 120.0(12) . . ?
C16 C17 H17 120 . . ?
C12 C17 H17 120 . . ?
C19 C18 C23 118.1(10) . . ?
C19 C18 P2 118.0(7) . . ?
C23 C18 P2 123.8(8) . . ?
C18 C19 C20 120.7(10) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 122.0(13) . . ?
C21 C20 H20 119 . . ?
C19 C20 H20 119 . . ?
C20 C21 C22 118.4(13) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 121.4(12) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C18 119.3(12) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
C25 C24 C29 117.8(9) . . ?
C25 C24 P2 121.4(7) . . ?
C29 C24 P2 120.4(8) . . ?
C24 C25 C26 121.0(10) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 120.9(12) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.0(10) . . ?
C26 C27 H27 120 . . ?
C28 C27 H27 120 . . ?
C29 C28 C27 118.9(11) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C24 121.4(11) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C33 C30 C31 111.8(8) . . ?
C33 C30 P3 109.4(6) . . ?
C31 C30 P3 115.3(6) . . ?
C33 C30 H30 106.6 . . ?
C31 C30 H30 106.6 . . ?
P3 C30 H30 106.6 . . ?
C30 C31 C32 114.1(7) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C34 C32 C31 111.6(8) . . ?
C34 C32 P4 113.7(7) . . ?
C31 C32 P4 107.3(6) . . ?
C34 C32 H32 108 . . ?
C31 C32 H32 108 . . ?
P4 C32 H32 108 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 115.3(9) . . ?
C40 C35 P3 124.2(7) . . ?
C36 C35 P3 120.4(7) . . ?
C37 C36 C35 122.0(10) . . ?
C37 C36 H36 119 . . ?
C35 C36 H36 119 . . ?
C36 C37 C38 121.4(11) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 117.9(10) . . ?
C39 C38 H38 121 . . ?
C37 C38 H38 121 . . ?
C38 C39 C40 120.8(10) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 122.5(10) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
C42 C41 C46 119.6(8) . . ?
C42 C41 P3 117.4(7) . . ?
C46 C41 P3 122.8(7) . . ?
C41 C42 C43 120.1(10) . . ?
C41 C42 H42 120 . . ?
C43 C42 H42 120 . . ?
C42 C43 C44 120.0(11) . . ?
C42 C43 H43 120 . . ?
C44 C43 H43 120 . . ?
C45 C44 C43 119.5(9) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 121.3(10) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C41 119.3(9) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
C52 C47 C48 118.0(9) . . ?
C52 C47 P4 124.2(7) . . ?
C48 C47 P4 117.7(7) . . ?
C47 C48 C49 120.2(9) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 122.0(10) . . ?
C50 C49 H49 119 . . ?
C48 C49 H49 119 . . ?
C49 C50 C51 117.3(10) . . ?
C49 C50 H50 121.4 . . ?
C51 C50 H50 121.4 . . ?
C50 C51 C52 122.1(10) . . ?
C50 C51 H51 119 . . ?
C52 C51 H51 119 . . ?
C51 C52 C47 120.4(9) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
C54 C53 C58 118.3(9) . . ?
C54 C53 P4 123.8(8) . . ?
C58 C53 P4 117.8(8) . . ?
C53 C54 C55 120.8(11) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 120.3(12) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 121.3(11) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 117.3(12) . . ?
C58 C57 H57 121.3 . . ?
C56 C57 H57 121.3 . . ?
C57 C58 C53 121.9(11) . . ?
C57 C58 H58 119 . . ?
C53 C58 H58 119 . . ?
C60 C59 C62 112.6(9) . . ?
C60 C59 P6 113.2(7) . . ?
C62 C59 P6 111.7(8) . . ?
C60 C59 H59 106.2 . . ?
C62 C59 H59 106.2 . . ?
P6 C59 H59 106.2 . . ?
C61 C60 C59 119.0(9) . . ?
C61 C60 H60A 107.6 . . ?
C59 C60 H60A 107.6 . . ?
C61 C60 H60B 107.6 . . ?
C59 C60 H60B 107.6 . . ?
H60A C60 H60B 107 . . ?
C60 C61 C63 110.0(9) . . ?
C60 C61 P5 111.1(7) . . ?
C63 C61 P5 113.4(8) . . ?
C60 C61 H61 107.4 . . ?
C63 C61 H61 107.4 . . ?
P5 C61 H61 107.4 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 118.0(10) . . ?
C69 C64 P6 124.4(9) . . ?
C65 C64 P6 117.6(8) . . ?
C66 C65 C64 118.5(10) . . ?
C66 C65 H65 120.8 . . ?
C64 C65 H65 120.8 . . ?
C67 C66 C65 121.1(11) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C66 C67 C68 121.6(12) . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C67 C68 C69 117.3(11) . . ?
C67 C68 H68 121.3 . . ?
C69 C68 H68 121.3 . . ?
C64 C69 C68 123.4(11) . . ?
C64 C69 H69 118.3 . . ?
C68 C69 H69 118.3 . . ?
C75 C70 C71 118.5(11) . . ?
C75 C70 P6 125.9(8) . . ?
C71 C70 P6 115.6(9) . . ?
C72 C71 C70 121.3(13) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
C73 C72 C71 119.3(13) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C74 C73 C72 120.5(12) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 119.3(14) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C70 C75 C74 120.7(12) . . ?
C70 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C81 C76 C77 118.7(11) . . ?
C81 C76 P5 124.2(9) . . ?
C77 C76 P5 117.1(9) . . ?
C76 C77 C78 119.8(12) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C79 C78 C77 120.5(12) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C80 C79 C78 118.7(12) . . ?
C80 C79 H79 120.6 . . ?
C78 C79 H79 120.6 . . ?
C79 C80 C81 121.6(13) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 H80 119.2 . . ?
C80 C81 C76 120.6(12) . . ?
C80 C81 H81 119.7 . . ?
C76 C81 H81 119.7 . . ?
C83 C82 C87 119.1(10) . . ?
C83 C82 P5 120.9(9) . . ?
C87 C82 P5 119.1(8) . . ?
C84 C83 C82 120.1(13) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 122.1(14) . . ?
C83 C84 H84 119 . . ?
C85 C84 H84 119 . . ?
C86 C85 C84 116.7(12) . . ?
C86 C85 H85 121.6 . . ?
C84 C85 H85 121.6 . . ?
C87 C86 C85 123.2(14) . . ?
C87 C86 H86 118.4 . . ?
C85 C86 H86 118.4 . . ?
C86 C87 C82 118.8(13) . . ?
C86 C87 H87 120.6 . . ?
C82 C87 H87 120.6 . . ?
C12 P1 C6 99.5(4) . . ?
C12 P1 C1 99.9(5) . . ?
C6 P1 C1 103.8(5) . . ?
C12 P1 Co1 118.3(4) . . ?
C6 P1 Co1 122.7(3) . . ?
C1 P1 Co1 109.5(3) . . ?
C18 P2 C24 104.0(5) . . ?
C18 P2 C3 104.6(5) . . ?
C24 P2 C3 104.1(4) . . ?
C18 P2 Co1 126.3(3) . . ?
C24 P2 Co1 112.0(3) . . ?
C3 P2 Co1 103.5(3) . . ?
C35 P3 C41 104.7(4) . . ?
C35 P3 C30 101.8(4) . . ?
C41 P3 C30 103.9(4) . . ?
C35 P3 Co1 121.6(3) . . ?
C41 P3 Co1 111.4(3) . . ?
C30 P3 Co1 111.6(3) . . ?
C53 P4 C47 102.6(5) . . ?
C53 P4 C32 103.6(4) . . ?
C47 P4 C32 102.0(4) . . ?
C53 P4 Co2 118.3(3) . . ?
C47 P4 Co2 109.8(3) . . ?
C32 P4 Co2 118.3(3) . . ?
C82 P5 C76 103.8(5) . . ?
C82 P5 C61 104.6(5) . . ?
C76 P5 C61 101.6(5) . . ?
C82 P5 Co2 110.7(3) . . ?
C76 P5 Co2 127.6(4) . . ?
C61 P5 Co2 106.1(4) . . ?
C64 P6 C70 100.2(5) . . ?
C64 P6 C59 101.5(5) . . ?
C70 P6 C59 103.1(5) . . ?
C64 P6 Co2 116.4(4) . . ?
C70 P6 Co2 123.2(3) . . ?
C59 P6 Co2 109.8(4) . . ?
Cl1 Co1 P2 102.02(10) . . ?
Cl1 Co1 P1 108.63(11) . . ?
P2 Co1 P1 95.67(10) . . ?
Cl1 Co1 P3 119.29(10) . . ?
P2 Co1 P3 110.88(10) . . ?
P1 Co1 P3 116.76(10) . . ?
Cl2 Co2 P5 102.86(10) . . ?
Cl2 Co2 P6 108.42(11) . . ?
P5 Co2 P6 96.61(11) . . ?
Cl2 Co2 P4 120.01(10) . . ?
P5 Co2 P4 107.98(11) . . ?
P6 Co2 P4 117.28(10) . . ?
C4A O1A C1A 106.7(14) . . ?
O1A C1A C2A 106.0(13) . . ?
O1A C1A H1A1 110.5 . . ?
C2A C1A H1A1 110.5 . . ?
O1A C1A H1A2 110.5 . . ?
C2A C1A H1A2 110.5 . . ?
H1A1 C1A H1A2 108.7 . . ?
C3A C2A C1A 105.5(14) . . ?
C3A C2A H2A1 110.6 . . ?
C1A C2A H2A1 110.6 . . ?
C3A C2A H2A2 110.6 . . ?
C1A C2A H2A2 110.6 . . ?
H2A1 C2A H2A2 108.8 . . ?
C2A C3A C4A 103.2(16) . . ?
C2A C3A H3A1 111.1 . . ?
C4A C3A H3A1 111.1 . . ?
C2A C3A H3A2 111.1 . . ?
C4A C3A H3A2 111.1 . . ?
H3A1 C3A H3A2 109.1 . . ?
O1A C4A C3A 107.2(14) . . ?
O1A C4A H4A1 110.3 . . ?
C3A C4A H4A1 110.3 . . ?
O1A C4A H4A2 110.3 . . ?
C3A C4A H4A2 110.3 . . ?
H4A1 C4A H4A2 108.5 . . ?
C1B O1B C4B 104.5(15) . . ?
C2B C1B O1B 116.2(19) . . ?
C2B C1B H1B1 108.2 . . ?
O1B C1B H1B1 108.2 . . ?
C2B C1B H1B2 108.2 . . ?
O1B C1B H1B2 108.2 . . ?
H1B1 C1B H1B2 107.4 . . ?
C1B C2B C3B 99.2(17) . . ?
C1B C2B H2B1 111.9 . . ?
C3B C2B H2B1 111.9 . . ?
C1B C2B H2B2 111.9 . . ?
C3B C2B H2B2 111.9 . . ?
H2B1 C2B H2B2 109.6 . . ?
C2B C3B C4B 106.7(18) . . ?
C2B C3B H3B1 110.4 . . ?
C4B C3B H3B1 110.4 . . ?
C2B C3B H3B2 110.4 . . ?
C4B C3B H3B2 110.4 . . ?
H3B1 C3B H3B2 108.6 . . ?
O1B C4B C3B 101.9(17) . . ?
O1B C4B H4B1 111.4 . . ?
C3B C4B H4B1 111.4 . . ?
O1B C4B H4B2 111.4 . . ?
C3B C4B H4B2 111.4 . . ?
H4B1 C4B H4B2 109.3 . . ?
C1C O1C C4C 106(2) . . ?
O1C C1C C2C 110.7(19) . . ?
O1C C1C H1C1 109.5 . . ?
C2C C1C H1C1 109.5 . . ?
O1C C1C H1C2 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 108.1 . . ?
C3C C2C C1C 102.7(16) . . ?
C3C C2C H2C1 111.2 . . ?
C1C C2C H2C1 111.2 . . ?
C3C C2C H2C2 111.2 . . ?
C1C C2C H2C2 111.2 . . ?
H2C1 C2C H2C2 109.1 . . ?
C4C C3C C2C 105(2) . . ?
C4C C3C H3C1 110.7 . . ?
C2C C3C H3C1 110.7 . . ?
C4C C3C H3C2 110.7 . . ?
C2C C3C H3C2 110.7 . . ?
H3C1 C3C H3C2 108.8 . . ?
O1C C4C C3C 113(3) . . ?
O1C C4C H4C1 108.9 . . ?
C3C C4C H4C1 108.9 . . ?
O1C C4C H4C2 108.9 . . ?
C3C C4C H4C2 108.9 . . ?
H4C1 C4C H4C2 107.8 . . ?
C4D O1D C1D 105.7(16) . . ?
C2D C1D O1D 110.1(18) . . ?
C2D C1D H1D1 109.7 . . ?
O1D C1D H1D1 109.7 . . ?
C2D C1D H1D2 109.7 . . ?
O1D C1D H1D2 109.7 . . ?
H1D1 C1D H1D2 108.2 . . ?
C1D C2D C3D 103.7(17) . . ?
C1D C2D H2D1 111 . . ?
C3D C2D H2D1 111 . . ?
C1D C2D H2D2 111 . . ?
C3D C2D H2D2 111 . . ?
H2D1 C2D H2D2 109 . . ?
C4D C3D C2D 105.0(16) . . ?
C4D C3D H3D1 110.7 . . ?
C2D C3D H3D1 110.7 . . ?
C4D C3D H3D2 110.7 . . ?
C2D C3D H3D2 110.7 . . ?
H3D1 C3D H3D2 108.8 . . ?
O1D C4D C3D 108.8(16) . . ?
O1D C4D H4D1 109.9 . . ?
C3D C4D H4D1 109.9 . . ?
O1D C4D H4D2 109.9 . . ?
C3D C4D H4D2 109.9 . . ?
H4D1 C4D H4D2 108.3 . . ?
C4E O1E C1E 111(2) . . ?
O1E C1E C2E 102(2) . . ?
O1E C1E H1E1 111.4 . . ?
C2E C1E H1E1 111.4 . . ?
O1E C1E H1E2 111.4 . . ?
C2E C1E H1E2 111.4 . . ?
H1E1 C1E H1E2 109.3 . . ?
C1E C2E C3E 107(3) . . ?
C1E C2E H2E1 110.2 . . ?
C3E C2E H2E1 110.2 . . ?
C1E C2E H2E2 110.2 . . ?
C3E C2E H2E2 110.2 . . ?
H2E1 C2E H2E2 108.5 . . ?
C4E C3E C2E 103(2) . . ?
C4E C3E H3E1 111.1 . . ?
C2E C3E H3E1 111.1 . . ?
C4E C3E H3E2 111.1 . . ?
C2E C3E H3E2 111.1 . . ?
H3E1 C3E H3E2 109 . . ?
O1E C4E C3E 106(2) . . ?
O1E C4E H4E1 110.5 . . ?
C3E C4E H4E1 110.5 . . ?
O1E C4E H4E2 110.5 . . ?
C3E C4E H4E2 110.5 . . ?
H4E1 C4E H4E2 108.7 . . ?
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
C1 C4 1.511(15) . ?
C1 C2 1.549(13) . ?
C1 P1 1.864(10) . ?
C1 H1 1 . ?
C2 C3 1.585(14) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C5 1.527(13) . ?
C3 P2 1.877(11) . ?
C3 H3 1 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 C7 1.393(16) . ?
C6 C11 1.400(16) . ?
C6 P1 1.831(12) . ?
C7 C8 1.36(2) . ?
C7 H7 0.95 . ?
C8 C9 1.38(2) . ?
C8 H8 0.95 . ?
C9 C10 1.37(2) . ?
C9 H9 0.95 . ?
C10 C11 1.414(17) . ?
C10 H10 0.95 . ?
C11 H11 0.95 . ?
C12 C13 1.361(16) . ?
C12 C17 1.418(16) . ?
C12 P1 1.823(10) . ?
C13 C14 1.419(17) . ?
C13 H13 0.95 . ?
C14 C15 1.38(2) . ?
C14 H14 0.95 . ?
C15 C16 1.37(2) . ?
C15 H15 0.95 . ?
C16 C17 1.384(17) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
C18 C19 1.369(14) . ?
C18 C23 1.425(14) . ?
C18 P2 1.806(10) . ?
C19 C20 1.381(15) . ?
C19 H19 0.95 . ?
C20 C21 1.339(19) . ?
C20 H20 0.95 . ?
C21 C22 1.40(2) . ?
C21 H21 0.95 . ?
C22 C23 1.363(17) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C24 C25 1.391(15) . ?
C24 C29 1.400(15) . ?
C24 P2 1.818(10) . ?
C25 C26 1.395(15) . ?
C25 H25 0.95 . ?
C26 C27 1.348(19) . ?
C26 H26 0.95 . ?
C27 C28 1.416(18) . ?
C27 H27 0.95 . ?
C28 C29 1.392(16) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C33 1.536(13) . ?
C30 C31 1.538(12) . ?
C30 P3 1.868(9) . ?
C30 H30 1 . ?
C31 C32 1.557(12) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C34 1.519(13) . ?
C32 P4 1.888(9) . ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C40 1.407(13) . ?
C35 C36 1.425(13) . ?
C35 P3 1.794(9) . ?
C36 C37 1.357(15) . ?
C36 H36 0.95 . ?
C37 C38 1.410(16) . ?
C37 H37 0.95 . ?
C38 C39 1.377(16) . ?
C38 H38 0.95 . ?
C39 C40 1.386(15) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 C42 1.389(14) . ?
C41 C46 1.411(13) . ?
C41 P3 1.851(8) . ?
C42 C43 1.394(14) . ?
C42 H42 0.95 . ?
C43 C44 1.396(16) . ?
C43 H43 0.95 . ?
C44 C45 1.381(15) . ?
C44 H44 0.95 . ?
C45 C46 1.380(13) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 C52 1.392(14) . ?
C47 C48 1.397(13) . ?
C47 P4 1.827(10) . ?
C48 C49 1.398(15) . ?
C48 H48 0.95 . ?
C49 C50 1.375(16) . ?
C49 H49 0.95 . ?
C50 C51 1.386(15) . ?
C50 H50 0.95 . ?
C51 C52 1.389(15) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
C53 C54 1.385(15) . ?
C53 C58 1.417(15) . ?
C53 P4 1.823(10) . ?
C54 C55 1.405(15) . ?
C54 H54 0.95 . ?
C55 C56 1.360(19) . ?
C55 H55 0.95 . ?
C56 C57 1.426(19) . ?
C56 H56 0.95 . ?
C57 C58 1.395(15) . ?
C57 H57 0.95 . ?
C58 H58 0.95 . ?
C59 C60 1.534(16) . ?
C59 C62 1.542(14) . ?
C59 P6 1.850(10) . ?
C59 H59 1 . ?
C60 C61 1.533(16) . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 C63 1.541(15) . ?
C61 P5 1.877(10) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 C69 1.347(14) . ?
C64 C65 1.436(16) . ?
C64 P6 1.824(11) . ?
C65 C66 1.395(16) . ?
C65 H65 0.95 . ?
C66 C67 1.365(17) . ?
C66 H66 0.95 . ?
C67 C68 1.367(18) . ?
C67 H67 0.95 . ?
C68 C69 1.416(17) . ?
C68 H68 0.95 . ?
C69 H69 0.95 . ?
C70 C75 1.368(17) . ?
C70 C71 1.391(16) . ?
C70 P6 1.839(11) . ?
C71 C72 1.388(17) . ?
C71 H71 0.95 . ?
C72 C73 1.38(2) . ?
C72 H72 0.95 . ?
C73 C74 1.37(2) . ?
C73 H73 0.95 . ?
C74 C75 1.415(16) . ?
C74 H74 0.95 . ?
C75 H75 0.95 . ?
C76 C81 1.381(16) . ?
C76 C77 1.389(16) . ?
C76 P5 1.836(11) . ?
C77 C78 1.401(16) . ?
C77 H77 0.95 . ?
C78 C79 1.388(19) . ?
C78 H78 0.95 . ?
C79 C80 1.36(2) . ?
C79 H79 0.95 . ?
C80 C81 1.380(19) . ?
C80 H80 0.95 . ?
C81 H81 0.95 . ?
C82 C83 1.390(18) . ?
C82 C87 1.419(16) . ?
C82 P5 1.828(10) . ?
C83 C84 1.373(18) . ?
C83 H83 0.95 . ?
C84 C85 1.40(2) . ?
C84 H84 0.95 . ?
C85 C86 1.39(2) . ?
C85 H85 0.95 . ?
C86 C87 1.373(17) . ?
C86 H86 0.95 . ?
C87 H87 0.95 . ?
P1 Co1 2.257(3) . ?
P2 Co1 2.252(2) . ?
P3 Co1 2.308(3) . ?
P4 Co2 2.280(3) . ?
P5 Co2 2.244(3) . ?
P6 Co2 2.253(3) . ?
Cl1 Co1 2.245(3) . ?
Cl2 Co2 2.237(3) . ?
O1A C4A 1.393(16) . ?
O1A C1A 1.419(15) . ?
C1A C2A 1.52(3) . ?
C1A H1A1 0.99 . ?
C1A H1A2 0.99 . ?
C2A C3A 1.47(3) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C3A C4A 1.48(2) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
O1B C1B 1.398(15) . ?
O1B C4B 1.412(15) . ?
C1B C2B 1.37(3) . ?
C1B H1B1 0.99 . ?
C1B H1B2 0.99 . ?
C2B C3B 1.47(3) . ?
C2B H2B1 0.99 . ?
C2B H2B2 0.99 . ?
C3B C4B 1.49(3) . ?
C3B H3B1 0.99 . ?
C3B H3B2 0.99 . ?
C4B H4B1 0.99 . ?
C4B H4B2 0.99 . ?
O1C C1C 1.365(18) . ?
O1C C4C 1.393(18) . ?
C1C C2C 1.49(3) . ?
C1C H1C1 0.99 . ?
C1C H1C2 0.99 . ?
C2C C3C 1.47(3) . ?
C2C H2C1 0.99 . ?
C2C H2C2 0.99 . ?
C3C C4C 1.40(3) . ?
C3C H3C1 0.99 . ?
C3C H3C2 0.99 . ?
C4C H4C1 0.99 . ?
C4C H4C2 0.99 . ?
O1D C4D 1.386(17) . ?
O1D C1D 1.410(17) . ?
C1D C2D 1.37(3) . ?
C1D H1D1 0.99 . ?
C1D H1D2 0.99 . ?
C2D C3D 1.49(3) . ?
C2D H2D1 0.99 . ?
C2D H2D2 0.99 . ?
C3D C4D 1.44(3) . ?
C3D H3D1 0.99 . ?
C3D H3D2 0.99 . ?
C4D H4D1 0.99 . ?
C4D H4D2 0.99 . ?
O1E C4E 1.399(19) . ?
O1E C1E 1.40(2) . ?
C1E C2E 1.41(3) . ?
C1E H1E1 0.99 . ?
C1E H1E2 0.99 . ?
C2E C3E 1.42(3) . ?
C2E H2E1 0.99 . ?
C2E H2E2 0.99 . ?
C3E C4E 1.41(3) . ?
C3E H3E1 0.99 . ?
C3E H3E2 0.99 . ?
C4E H4E1 0.99 . ?
C4E H4E2 0.99 . ?
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 C2 C3 57.5(12) . . . . ?
P1 C1 C2 C3 -70.0(10) . . . . ?
C1 C2 C3 C5 -153.2(9) . . . . ?
C1 C2 C3 P2 81.2(9) . . . . ?
C11 C6 C7 C8 -2.1(16) . . . . ?
P1 C6 C7 C8 174.7(9) . . . . ?
C6 C7 C8 C9 1.5(19) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 0.1(19) . . . . ?
C7 C6 C11 C10 1.7(15) . . . . ?
P1 C6 C11 C10 -175.4(9) . . . . ?
C9 C10 C11 C6 -0.8(18) . . . . ?
C17 C12 C13 C14 0(2) . . . . ?
P1 C12 C13 C14 175.1(15) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C14 C15 C16 C17 -2(3) . . . . ?
C15 C16 C17 C12 2(2) . . . . ?
C13 C12 C17 C16 -1.3(19) . . . . ?
P1 C12 C17 C16 -175.9(10) . . . . ?
C23 C18 C19 C20 -1.4(16) . . . . ?
P2 C18 C19 C20 175.4(8) . . . . ?
C18 C19 C20 C21 0.6(18) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C18 -3(2) . . . . ?
C19 C18 C23 C22 2.4(17) . . . . ?
P2 C18 C23 C22 -174.2(10) . . . . ?
C29 C24 C25 C26 0.3(14) . . . . ?
P2 C24 C25 C26 -171.7(7) . . . . ?
C24 C25 C26 C27 -1.2(15) . . . . ?
C25 C26 C27 C28 2.3(16) . . . . ?
C26 C27 C28 C29 -2.4(16) . . . . ?
C27 C28 C29 C24 1.5(15) . . . . ?
C25 C24 C29 C28 -0.5(14) . . . . ?
P2 C24 C29 C28 171.6(8) . . . . ?
C33 C30 C31 C32 -68.4(10) . . . . ?
P3 C30 C31 C32 165.8(7) . . . . ?
C30 C31 C32 C34 -53.0(11) . . . . ?
C30 C31 C32 P4 -178.2(6) . . . . ?
C40 C35 C36 C37 -0.4(15) . . . . ?
P3 C35 C36 C37 -177.3(9) . . . . ?
C35 C36 C37 C38 -0.1(18) . . . . ?
C36 C37 C38 C39 -0.2(18) . . . . ?
C37 C38 C39 C40 0.9(17) . . . . ?
C38 C39 C40 C35 -1.4(16) . . . . ?
C36 C35 C40 C39 1.1(14) . . . . ?
P3 C35 C40 C39 177.9(8) . . . . ?
C46 C41 C42 C43 -3.6(16) . . . . ?
P3 C41 C42 C43 -179.0(10) . . . . ?
C41 C42 C43 C44 2.5(19) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 C46 -0.7(18) . . . . ?
C44 C45 C46 C41 -0.3(15) . . . . ?
C42 C41 C46 C45 2.5(14) . . . . ?
P3 C41 C46 C45 177.7(7) . . . . ?
C52 C47 C48 C49 0.4(14) . . . . ?
P4 C47 C48 C49 178.0(8) . . . . ?
C47 C48 C49 C50 1.1(16) . . . . ?
C48 C49 C50 C51 -0.8(16) . . . . ?
C49 C50 C51 C52 -1.0(17) . . . . ?
C50 C51 C52 C47 2.5(17) . . . . ?
C48 C47 C52 C51 -2.2(15) . . . . ?
P4 C47 C52 C51 -179.6(8) . . . . ?
C58 C53 C54 C55 -2.4(16) . . . . ?
P4 C53 C54 C55 174.8(9) . . . . ?
C53 C54 C55 C56 1.9(18) . . . . ?
C54 C55 C56 C57 -0.4(19) . . . . ?
C55 C56 C57 C58 -0.6(18) . . . . ?
C56 C57 C58 C53 0.2(17) . . . . ?
C54 C53 C58 C57 1.3(16) . . . . ?
P4 C53 C58 C57 -176.0(9) . . . . ?
C62 C59 C60 C61 57.6(12) . . . . ?
P6 C59 C60 C61 -70.3(10) . . . . ?
C59 C60 C61 C63 -157.3(9) . . . . ?
C59 C60 C61 P5 76.4(11) . . . . ?
C69 C64 C65 C66 -1.8(14) . . . . ?
P6 C64 C65 C66 179.4(7) . . . . ?
C64 C65 C66 C67 3.7(15) . . . . ?
C65 C66 C67 C68 -3.6(17) . . . . ?
C66 C67 C68 C69 1.5(17) . . . . ?
C65 C64 C69 C68 -0.3(15) . . . . ?
P6 C64 C69 C68 178.5(8) . . . . ?
C67 C68 C69 C64 0.5(17) . . . . ?
C75 C70 C71 C72 3(2) . . . . ?
P6 C70 C71 C72 -177.4(13) . . . . ?
C70 C71 C72 C73 -4(3) . . . . ?
C71 C72 C73 C74 1(3) . . . . ?
C72 C73 C74 C75 3(3) . . . . ?
C71 C70 C75 C74 1(2) . . . . ?
P6 C70 C75 C74 -178.6(11) . . . . ?
C73 C74 C75 C70 -4(2) . . . . ?
C81 C76 C77 C78 -2.5(17) . . . . ?
P5 C76 C77 C78 175.9(9) . . . . ?
C76 C77 C78 C79 3.6(19) . . . . ?
C77 C78 C79 C80 -3(2) . . . . ?
C78 C79 C80 C81 2(2) . . . . ?
C79 C80 C81 C76 -1(2) . . . . ?
C77 C76 C81 C80 1.1(18) . . . . ?
P5 C76 C81 C80 -177.2(10) . . . . ?
C87 C82 C83 C84 -3.2(16) . . . . ?
P5 C82 C83 C84 -171.7(9) . . . . ?
C82 C83 C84 C85 1.6(18) . . . . ?
C83 C84 C85 C86 0.8(18) . . . . ?
C84 C85 C86 C87 -1.7(19) . . . . ?
C85 C86 C87 C82 0.2(18) . . . . ?
C83 C82 C87 C86 2.3(15) . . . . ?
P5 C82 C87 C86 171.0(9) . . . . ?
C13 C12 P1 C6 146.6(11) . . . . ?
C17 C12 P1 C6 -38.9(10) . . . . ?
C13 C12 P1 C1 -107.5(12) . . . . ?
C17 C12 P1 C1 67.1(10) . . . . ?
C13 C12 P1 Co1 11.1(12) . . . . ?
C17 C12 P1 Co1 -174.3(8) . . . . ?
C7 C6 P1 C12 113.5(10) . . . . ?
C11 C6 P1 C12 -69.8(8) . . . . ?
C7 C6 P1 C1 10.7(10) . . . . ?
C11 C6 P1 C1 -172.5(8) . . . . ?
C7 C6 P1 Co1 -113.8(9) . . . . ?
C11 C6 P1 Co1 63.0(8) . . . . ?
C4 C1 P1 C12 50.6(8) . . . . ?
C2 C1 P1 C12 178.6(7) . . . . ?
C4 C1 P1 C6 153.1(8) . . . . ?
C2 C1 P1 C6 -78.9(8) . . . . ?
C4 C1 P1 Co1 -74.3(8) . . . . ?
C2 C1 P1 Co1 53.7(8) . . . . ?
C19 C18 P2 C24 137.2(8) . . . . ?
C23 C18 P2 C24 -46.2(10) . . . . ?
C19 C18 P2 C3 -113.8(8) . . . . ?
C23 C18 P2 C3 62.8(10) . . . . ?
C19 C18 P2 Co1 5.6(10) . . . . ?
C23 C18 P2 Co1 -177.7(8) . . . . ?
C25 C24 P2 C18 -32.6(9) . . . . ?
C29 C24 P2 C18 155.6(8) . . . . ?
C25 C24 P2 C3 -142.0(8) . . . . ?
C29 C24 P2 C3 46.2(9) . . . . ?
C25 C24 P2 Co1 106.8(8) . . . . ?
C29 C24 P2 Co1 -65.0(8) . . . . ?
C5 C3 P2 C18 -59.8(10) . . . . ?
C2 C3 P2 C18 61.2(7) . . . . ?
C5 C3 P2 C24 49.1(10) . . . . ?
C2 C3 P2 C24 170.1(6) . . . . ?
C5 C3 P2 Co1 166.4(8) . . . . ?
C2 C3 P2 Co1 -72.7(6) . . . . ?
C40 C35 P3 C41 23.9(9) . . . . ?
C36 C35 P3 C41 -159.5(8) . . . . ?
C40 C35 P3 C30 131.9(8) . . . . ?
C36 C35 P3 C30 -51.5(9) . . . . ?
C40 C35 P3 Co1 -103.3(8) . . . . ?
C36 C35 P3 Co1 73.3(9) . . . . ?
C42 C41 P3 C35 -144.2(8) . . . . ?
C46 C41 P3 C35 40.4(9) . . . . ?
C42 C41 P3 C30 109.3(8) . . . . ?
C46 C41 P3 C30 -66.0(8) . . . . ?
C42 C41 P3 Co1 -11.0(9) . . . . ?
C46 C41 P3 Co1 173.6(7) . . . . ?
C33 C30 P3 C35 -173.8(6) . . . . ?
C31 C30 P3 C35 -46.8(7) . . . . ?
C33 C30 P3 C41 -65.2(7) . . . . ?
C31 C30 P3 C41 61.9(7) . . . . ?
C33 C30 P3 Co1 55.0(7) . . . . ?
C31 C30 P3 Co1 -178.0(6) . . . . ?
C54 C53 P4 C47 137.8(9) . . . . ?
C58 C53 P4 C47 -45.0(9) . . . . ?
C54 C53 P4 C32 32.0(10) . . . . ?
C58 C53 P4 C32 -150.8(8) . . . . ?
C54 C53 P4 Co2 -101.2(8) . . . . ?
C58 C53 P4 Co2 76.0(9) . . . . ?
C52 C47 P4 C53 -24.8(10) . . . . ?
C48 C47 P4 C53 157.7(8) . . . . ?
C52 C47 P4 C32 82.3(9) . . . . ?
C48 C47 P4 C32 -95.1(8) . . . . ?
C52 C47 P4 Co2 -151.5(8) . . . . ?
C48 C47 P4 Co2 31.1(8) . . . . ?
C34 C32 P4 C53 52.2(8) . . . . ?
C31 C32 P4 C53 176.1(7) . . . . ?
C34 C32 P4 C47 -54.1(8) . . . . ?
C31 C32 P4 C47 69.7(7) . . . . ?
C34 C32 P4 Co2 -174.6(6) . . . . ?
C31 C32 P4 Co2 -50.7(7) . . . . ?
C83 C82 P5 C76 -41.6(10) . . . . ?
C87 C82 P5 C76 149.8(8) . . . . ?
C83 C82 P5 C61 -147.8(9) . . . . ?
C87 C82 P5 C61 43.7(9) . . . . ?
C83 C82 P5 Co2 98.2(9) . . . . ?
C87 C82 P5 Co2 -70.3(8) . . . . ?
C81 C76 P5 C82 -28.2(11) . . . . ?
C77 C76 P5 C82 153.5(9) . . . . ?
C81 C76 P5 C61 80.2(11) . . . . ?
C77 C76 P5 C61 -98.1(9) . . . . ?
C81 C76 P5 Co2 -158.7(8) . . . . ?
C77 C76 P5 Co2 23.0(11) . . . . ?
C60 C61 P5 C82 178.0(8) . . . . ?
C63 C61 P5 C82 53.6(9) . . . . ?
C60 C61 P5 C76 70.2(9) . . . . ?
C63 C61 P5 C76 -54.2(9) . . . . ?
C60 C61 P5 Co2 -64.9(8) . . . . ?
C63 C61 P5 Co2 170.7(7) . . . . ?
C69 C64 P6 C70 -36.3(9) . . . . ?
C65 C64 P6 C70 142.5(8) . . . . ?
C69 C64 P6 C59 69.4(9) . . . . ?
C65 C64 P6 C59 -111.8(8) . . . . ?
C69 C64 P6 Co2 -171.5(7) . . . . ?
C65 C64 P6 Co2 7.3(8) . . . . ?
C75 C70 P6 C64 107.7(11) . . . . ?
C71 C70 P6 C64 -71.5(10) . . . . ?
C75 C70 P6 C59 3.3(12) . . . . ?
C71 C70 P6 C59 -175.9(10) . . . . ?
C75 C70 P6 Co2 -121.3(10) . . . . ?
C71 C70 P6 Co2 59.5(10) . . . . ?
C60 C59 P6 C64 178.5(7) . . . . ?
C62 C59 P6 C64 50.1(9) . . . . ?
C60 C59 P6 C70 -78.0(8) . . . . ?
C62 C59 P6 C70 153.6(8) . . . . ?
C60 C59 P6 Co2 54.9(8) . . . . ?
C62 C59 P6 Co2 -73.5(9) . . . . ?
C4A O1A C1A C2A -23(2) . . . . ?
O1A C1A C2A C3A 3(2) . . . . ?
C1A C2A C3A C4A 16(2) . . . . ?
C1A O1A C4A C3A 35(2) . . . . ?
C2A C3A C4A O1A -31(2) . . . . ?
C4B O1B C1B C2B -10(3) . . . . ?
O1B C1B C2B C3B -11(3) . . . . ?
C1B C2B C3B C4B 28(3) . . . . ?
C1B O1B C4B C3B 26.6(19) . . . . ?
C2B C3B C4B O1B -35(2) . . . . ?
C4C O1C C1C C2C -9(3) . . . . ?
O1C C1C C2C C3C 16(3) . . . . ?
C1C C2C C3C C4C -15(3) . . . . ?
C1C O1C C4C C3C -1(3) . . . . ?
C2C C3C C4C O1C 11(3) . . . . ?
C4D O1D C1D C2D -25(4) . . . . ?
O1D C1D C2D C3D 26(4) . . . . ?
C1D C2D C3D C4D -17(3) . . . . ?
C1D O1D C4D C3D 13(3) . . . . ?
C2D C3D C4D O1D 2(3) . . . . ?
C4E O1E C1E C2E -17(4) . . . . ?
O1E C1E C2E C3E 31(4) . . . . ?
C1E C2E C3E C4E -33(5) . . . . ?
C1E O1E C4E C3E -3(5) . . . . ?
C2E C3E C4E O1E 21(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.298 0.399 0.672 217 63 ' '
2 -0.299 0.899 0.328 217 63 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.800
1 1 0 1.874
0 2 0 1.042
1 2 0 2.080
1 3 0 2.384
0 4 0 2.084
1 4 0 2.754
-1 0 1 2.394
0 0 1 1.781
1 0 1 2.664
-1 1 1 2.450
0 1 1 1.855
1 1 1 2.714
-1 2 1 2.611
0 2 1 2.063
0 3 1 2.369
0 4 1 2.741
