#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/75/2017536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017536
loop_
_publ_author_name
'Becker, Clifford A. L.'
'Black, Robert S.'
'Forbes, Roy P.'
_publ_section_title
;
 Tris(tert-butyl
 isocyanide)bis[tris(4-methoxyphenyl)phosphine]cobalt(I) perchlorate
 dichloromethane disolvate and tris(tert-butyl
 isocyanide)bis[tris(4-methoxyphenyl)phosphine]cobalt(II)
 bis(perchlorate) dichloromethane disolvate: modification of a
 trigonal--bipyramidal structure with change of metal oxidation state
;
_journal_coeditor_code           TR3058
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m40
_journal_page_last               m43
_journal_paper_doi               10.1107/S0108270109054626
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Co (C5 H9 N)3 (C21 H21 O3 P)2] (Cl O4)2, 2C H2 Cl2'
_chemical_formula_moiety
'C57 H69 Co N3 O6 P2 2+, 2(Cl O4 -), 2(C H2 Cl2)'
_chemical_formula_sum            'C59 H73 Cl6 Co N3 O14 P2'
_chemical_formula_weight         1381.77
_chemical_name_systematic
;Tris(tert-butyl
 isocyanide)bis[tris(4-methoxyphenyl)phosphine]cobalt(II)
bis(perchlorate)
 dichloromethane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.818(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3461(3)
_cell_length_b                   19.7566(5)
_cell_length_c                   28.4452(7)
_cell_measurement_reflns_used    7487
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.18
_cell_volume                     6929.9(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-NT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            93953
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.8821
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         16738
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0551P)²+6.8607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                11549
_reflns_number_total             16738
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tr3058.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017536
_cod_database_fobs_code          2017536
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.68257(3) 0.259635(17) 0.140563(11) 0.02421(9) Uani d . 1 . .
P P1 0.85415(5) 0.23994(3) 0.12087(2) 0.02777(14) Uani d . 1 . .
P P2 0.50954(5) 0.28107(3) 0.15757(2) 0.02748(14) Uani d . 1 . .
O O1 0.4094(2) 0.21261(12) 0.35471(8) 0.0583(7) Uani d . 1 . .
O O2 0.20341(19) 0.11000(13) 0.04109(9) 0.0597(7) Uani d . 1 . .
O O3 0.4076(2) 0.57047(11) 0.11887(7) 0.0536(6) Uani d . 1 . .
O O4 1.0815(2) 0.49649(11) 0.07796(9) 0.0562(6) Uani d . 1 . .
O O5 0.8796(2) 0.04875(13) -0.04040(10) 0.0678(7) Uani d . 1 . .
O O6 1.1209(2) 0.09637(17) 0.26965(10) 0.0819(10) Uani d . 1 . .
O O7 -0.0955(3) 0.3014(2) 0.41746(11) 0.1155(14) Uani d . 1 . .
O O8 0.0778(3) 0.3012(2) 0.39321(12) 0.1180(14) Uani d . 1 . .
O O9 0.0473(3) 0.27277(19) 0.46977(13) 0.1079(12) Uani d . 1 . .
O O10 0.0230(4) 0.37957(15) 0.44613(16) 0.1213(15) Uani d . 1 . .
O O11 0.7607(4) 0.4690(2) 0.23018(16) 0.1434(19) Uani d . 1 . .
O O12 0.9313(2) 0.51768(19) 0.23011(11) 0.0897(10) Uani d . 1 . .
O O13 0.7955(3) 0.57446(19) 0.26319(11) 0.0992(11) Uani d . 1 . .
O O14 0.7914(3) 0.55936(17) 0.18250(10) 0.0876(9) Uani d . 1 . .
Cl Cl1 0.01292(7) 0.31316(4) 0.43069(3) 0.0501(2) Uani d . 1 . .
Cl Cl2 0.81796(7) 0.52868(4) 0.22679(3) 0.0495(2) Uani d . 1 . .
N N1 0.62505(19) 0.11146(11) 0.12094(8) 0.0328(5) Uani d . 1 . .
N N2 0.65614(19) 0.34645(12) 0.05362(7) 0.0347(5) Uani d . 1 . .
N N3 0.7585(2) 0.27935(13) 0.24208(8) 0.0404(6) Uani d . 1 . .
C C1 0.4785(2) 0.26315(14) 0.21791(9) 0.0310(5) Uani d . 1 . .
C C2 0.5114(2) 0.20180(14) 0.23851(10) 0.0352(6) Uani d . 1 . .
H H2 0.5507 0.1702 0.2209 0.042 Uiso calc R 1 . .
C C3 0.4874(2) 0.18675(15) 0.28396(10) 0.0410(7) Uani d . 1 . .
H H3 0.5105 0.145 0.2976 0.049 Uiso calc R 1 . .
C C4 0.4295(3) 0.23258(16) 0.31005(10) 0.0417(7) Uani d . 1 . .
C C5 0.3979(3) 0.29366(16) 0.29062(10) 0.0439(7) Uani d . 1 . .
H H5 0.3597 0.3254 0.3086 0.053 Uiso calc R 1 . .
C C6 0.4220(2) 0.30883(15) 0.24459(10) 0.0389(6) Uani d . 1 . .
H H6 0.3995 0.3509 0.2312 0.047 Uiso calc R 1 . .
C C7 0.3501(4) 0.2581(2) 0.38304(14) 0.0797(14) Uani d . 1 . .
H H7A 0.3866 0.3022 0.3843 0.12 Uiso calc R 1 . .
H H7B 0.347 0.2398 0.4149 0.12 Uiso calc R 1 . .
H H7C 0.2764 0.2636 0.3692 0.12 Uiso calc R 1 . .
C C8 0.4127(2) 0.23227(14) 0.12155(9) 0.0320(6) Uani d . 1 . .
C C9 0.4234(3) 0.22742(17) 0.07336(10) 0.0455(7) Uani d . 1 . .
H H9 0.4802 0.2514 0.0593 0.055 Uiso calc R 1 . .
C C10 0.3533(3) 0.18846(17) 0.04526(11) 0.0474(8) Uani d . 1 . .
H H10 0.361 0.1866 0.0122 0.057 Uiso calc R 1 . .
C C11 0.2724(2) 0.15241(16) 0.06547(11) 0.0437(7) Uani d . 1 . .
C C12 0.2592(3) 0.15734(19) 0.11281(12) 0.0560(9) Uani d . 1 . .
H H12 0.202 0.1334 0.1265 0.067 Uiso calc R 1 . .
C C13 0.3289(2) 0.19710(17) 0.14114(11) 0.0472(8) Uani d . 1 . .
H H13 0.319 0.2001 0.174 0.057 Uiso calc R 1 . .
C C14 0.2238(3) 0.0958(2) -0.00678(13) 0.0690(11) Uani d . 1 . .
H H14A 0.2148 0.1373 -0.0255 0.103 Uiso calc R 1 . .
H H14B 0.1727 0.0614 -0.019 0.103 Uiso calc R 1 . .
H H14C 0.2981 0.079 -0.0088 0.103 Uiso calc R 1 . .
C C15 0.4757(2) 0.36890(13) 0.14731(9) 0.0296(5) Uani d . 1 . .
C C16 0.5510(2) 0.41826(14) 0.16158(10) 0.0368(6) Uani d . 1 . .
H H16 0.6172 0.4051 0.1773 0.044 Uiso calc R 1 . .
C C17 0.5308(3) 0.48593(15) 0.15319(10) 0.0408(7) Uani d . 1 . .
H H17 0.5825 0.5191 0.1634 0.049 Uiso calc R 1 . .
C C18 0.4347(3) 0.50511(14) 0.12976(9) 0.0388(7) Uani d . 1 . .
C C19 0.3590(3) 0.45655(15) 0.11535(10) 0.0404(7) Uani d . 1 . .
H H19 0.2929 0.4699 0.0995 0.048 Uiso calc R 1 . .
C C20 0.3792(2) 0.38927(14) 0.12399(10) 0.0356(6) Uani d . 1 . .
H H20 0.327 0.3563 0.114 0.043 Uiso calc R 1 . .
C C21 0.4878(4) 0.62149(17) 0.12987(13) 0.0702(12) Uani d . 1 . .
H H21A 0.5065 0.6209 0.1637 0.105 Uiso calc R 1 . .
H H21B 0.4586 0.666 0.1209 0.105 Uiso calc R 1 . .
H H21C 0.5528 0.6123 0.1125 0.105 Uiso calc R 1 . .
C C22 0.9221(2) 0.31767(13) 0.10681(9) 0.0312(5) Uani d . 1 . .
C C23 0.9010(2) 0.37584(15) 0.13202(10) 0.0374(6) Uani d . 1 . .
H H23 0.8499 0.374 0.1559 0.045 Uiso calc R 1 . .
C C24 0.9522(2) 0.43644(15) 0.12348(10) 0.0387(6) Uani d . 1 . .
H H24 0.9365 0.4756 0.1413 0.046 Uiso calc R 1 . .
C C25 1.0259(2) 0.43966(15) 0.08895(10) 0.0398(7) Uani d . 1 . .
C C26 1.0483(3) 0.38193(17) 0.06327(13) 0.0612(10) Uani d . 1 . .
H H26 1.0997 0.384 0.0395 0.073 Uiso calc R 1 . .
C C27 0.9968(3) 0.32162(16) 0.07200(12) 0.0523(9) Uani d . 1 . .
H H27 1.0125 0.2826 0.0541 0.063 Uiso calc R 1 . .
C C28 1.0597(3) 0.55627(18) 0.10414(16) 0.0666(11) Uani d . 1 . .
H H28A 0.983 0.5684 0.0993 0.1 Uiso calc R 1 . .
H H28B 1.1048 0.5935 0.0934 0.1 Uiso calc R 1 . .
H H28C 1.0763 0.548 0.1377 0.1 Uiso calc R 1 . .
C C29 0.8627(2) 0.18404(13) 0.07071(9) 0.0324(6) Uani d . 1 . .
C C30 0.9434(3) 0.13528(18) 0.06889(13) 0.0539(9) Uani d . 1 . .
H H30 0.9971 0.1324 0.0939 0.065 Uiso calc R 1 . .
C C31 0.9470(3) 0.09095(19) 0.03146(15) 0.0640(11) Uani d . 1 . .
H H31 1.0024 0.0576 0.0311 0.077 Uiso calc R 1 . .
C C32 0.8705(3) 0.09494(16) -0.00533(11) 0.0465(8) Uani d . 1 . .
C C33 0.7906(3) 0.14317(16) -0.00476(10) 0.0487(8) Uani d . 1 . .
H H33 0.7386 0.1467 -0.0304 0.058 Uiso calc R 1 . .
C C34 0.7859(3) 0.18657(16) 0.03328(10) 0.0451(8) Uani d . 1 . .
H H34 0.729 0.2189 0.0338 0.054 Uiso calc R 1 . .
C C35 0.7954(4) 0.0470(2) -0.07718(13) 0.0821(14) Uani d . 1 . .
H H35A 0.7251 0.0403 -0.0633 0.123 Uiso calc R 1 . .
H H35B 0.8091 0.0096 -0.0988 0.123 Uiso calc R 1 . .
H H35C 0.7947 0.0899 -0.0945 0.123 Uiso calc R 1 . .
C C36 0.9381(2) 0.19975(15) 0.16688(9) 0.0355(6) Uani d . 1 . .
C C37 0.9041(3) 0.13940(18) 0.18639(12) 0.0524(9) Uani d . 1 . .
H H37 0.836 0.1208 0.1762 0.063 Uiso calc R 1 . .
C C38 0.9668(3) 0.1061(2) 0.22006(14) 0.0657(11) Uani d . 1 . .
H H38 0.9427 0.0644 0.2325 0.079 Uiso calc R 1 . .
C C39 1.0662(3) 0.1334(2) 0.23604(12) 0.0578(10) Uani d . 1 . .
C C40 1.0996(2) 0.1944(2) 0.21841(11) 0.0517(8) Uani d . 1 . .
H H40 1.1658 0.2141 0.2301 0.062 Uiso calc R 1 . .
C C41 1.0364(2) 0.22721(16) 0.18343(10) 0.0402(7) Uani d . 1 . .
H H41 1.0607 0.2687 0.1708 0.048 Uiso calc R 1 . .
C C42 1.2229(4) 0.1226(4) 0.2875(2) 0.127(3) Uani d U 1 . .
H H42A 1.2709 0.1291 0.2614 0.191 Uiso calc R 1 . .
H H42B 1.2563 0.0905 0.3102 0.191 Uiso calc R 1 . .
H H42C 1.2115 0.166 0.3031 0.191 Uiso calc R 1 . .
C C43 0.7289(2) 0.26853(14) 0.20416(9) 0.0323(6) Uani d . 1 . .
C C44 0.6470(2) 0.16677(14) 0.12926(8) 0.0299(5) Uani d . 1 . .
C C45 0.6616(2) 0.30927(13) 0.08462(9) 0.0307(5) Uani d . 1 . .
C C46 0.6531(3) 0.39462(15) 0.01432(10) 0.0410(7) Uani d . 1 . .
C C47 0.7213(3) 0.3633(2) -0.02354(11) 0.0606(10) Uani d . 1 . .
H H47A 0.7961 0.3575 -0.011 0.091 Uiso calc R 1 . .
H H47B 0.7204 0.3931 -0.0511 0.091 Uiso calc R 1 . .
H H47C 0.691 0.3191 -0.0328 0.091 Uiso calc R 1 . .
C C48 0.5346(3) 0.40141(18) -0.00238(11) 0.0507(8) Uani d . 1 . .
H H48A 0.5072 0.3573 -0.0133 0.076 Uiso calc R 1 . .
H H48B 0.5283 0.4341 -0.0283 0.076 Uiso calc R 1 . .
H H48C 0.4922 0.4172 0.0237 0.076 Uiso calc R 1 . .
C C49 0.6993(4) 0.46024(19) 0.03341(14) 0.0718(12) Uani d . 1 . .
H H49A 0.6548 0.4767 0.0586 0.108 Uiso calc R 1 . .
H H49B 0.6995 0.4939 0.0081 0.108 Uiso calc R 1 . .
H H49C 0.7737 0.4528 0.046 0.108 Uiso calc R 1 . .
C C50 0.5953(2) 0.04203(13) 0.10785(10) 0.0362(6) Uani d . 1 . .
C C51 0.6943(3) -0.00155(17) 0.11717(14) 0.0584(9) Uani d . 1 . .
H H51A 0.7524 0.0137 0.0974 0.088 Uiso calc R 1 . .
H H51B 0.6764 -0.0488 0.1098 0.088 Uiso calc R 1 . .
H H51C 0.7186 0.0022 0.1504 0.088 Uiso calc R 1 . .
C C52 0.5592(3) 0.04302(17) 0.05593(11) 0.0562(9) Uani d . 1 . .
H H52A 0.4971 0.0735 0.0511 0.084 Uiso calc R 1 . .
H H52B 0.5383 -0.0028 0.0458 0.084 Uiso calc R 1 . .
H H52C 0.6191 0.0589 0.0374 0.084 Uiso calc R 1 . .
C C53 0.5034(3) 0.02117(19) 0.13816(13) 0.0608(10) Uani d . 1 . .
H H53A 0.5273 0.0245 0.1715 0.091 Uiso calc R 1 . .
H H53B 0.4825 -0.0256 0.1308 0.091 Uiso calc R 1 . .
H H53C 0.4411 0.0511 0.1318 0.091 Uiso calc R 1 . .
C C54 0.7997(3) 0.29097(17) 0.29064(10) 0.0486(8) Uani d . 1 . .
C C55 0.7164(3) 0.3319(2) 0.31506(12) 0.0622(10) Uani d . 1 . .
H H55A 0.7072 0.3758 0.2994 0.093 Uiso calc R 1 . .
H H55B 0.7406 0.3388 0.348 0.093 Uiso calc R 1 . .
H H55C 0.6471 0.3076 0.3136 0.093 Uiso calc R 1 . .
C C56 0.8160(5) 0.2215(2) 0.31198(13) 0.0860(15) Uani d . 1 . .
H H56A 0.7465 0.1975 0.3115 0.129 Uiso calc R 1 . .
H H56B 0.8448 0.2259 0.3446 0.129 Uiso calc R 1 . .
H H56C 0.8674 0.1958 0.2937 0.129 Uiso calc R 1 . .
C C57 0.9048(3) 0.3301(3) 0.28810(13) 0.0792(13) Uani d . 1 . .
H H57A 0.957 0.3034 0.2711 0.119 Uiso calc R 1 . .
H H57B 0.9345 0.3393 0.32 0.119 Uiso calc R 1 . .
H H57C 0.8908 0.373 0.2716 0.119 Uiso calc R 1 . .
C C58 0.6802 0.2026 0.4236 0.140(3) Uani d PD 0.489(8) A 1
H H58A 0.7314 0.2384 0.4145 0.21 Uiso calc PR 0.489(8) A 1
H H58B 0.6467 0.1833 0.3942 0.21 Uiso calc PR 0.489(8) A 1
Cl Cl3A 0.7552(6) 0.1376(4) 0.4540(4) 0.267(7) Uani d PD 0.489(8) A 1
Cl Cl4A 0.5903 0.2357 0.4517 0.144(2) Uani d PD 0.489(8) A 1
C C58A 0.6802 0.2026 0.4236 0.140(3) Uani d PD 0.511(8) A 2
H H58C 0.6424 0.1939 0.3927 0.21 Uiso calc PR 0.511(8) A 2
H H58D 0.7431 0.2324 0.4186 0.21 Uiso calc PR 0.511(8) A 2
Cl Cl3B 0.7242(4) 0.1265(2) 0.44896(13) 0.0987(14) Uani d PD 0.511(8) A 2
Cl Cl4B 0.5902 0.2428 0.462 0.120(2) Uani d PD 0.511(8) A 2
C C59 0.538(2) 0.4671(14) 0.3261(13) 0.094(10) Uani d P 0.164(3) B .
H H59A 0.5737 0.5114 0.3318 0.113 Uiso calc PR 0.164(3) . .
H H59B 0.5773 0.4435 0.3014 0.113 Uiso calc PR 0.164(3) . .
Cl Cl9A 0.4103(5) 0.4808(4) 0.3059(4) 0.103(3) Uani d PD 0.164(3) . .
Cl Cl9B 0.5493(5) 0.4187(3) 0.3784(2) 0.070(2) Uani d PD 0.164(3) . .
Cl Cl5A 0.1850(7) 0.4127(5) 0.2062(3) 0.0751(13) Uani d PD 0.291(7) B 3
C C60A 0.1346(15) 0.4396(14) 0.2581(7) 0.105(8) Uiso d PD 0.291(7) B 3
H H60A 0.095 0.4016 0.2721 0.126 Uiso calc PR 0.291(7) B 3
H H60B 0.0817 0.4763 0.2511 0.126 Uiso calc PR 0.291(7) B 3
Cl Cl6A 0.2342(7) 0.4694(7) 0.3002(4) 0.0783(9) Uani d PD 0.291(7) B 3
Cl Cl5B 0.155(2) 0.4135(19) 0.2086(7) 0.0751(13) Uani d PD 0.079(3) C 4
C C60B 0.165(4) 0.4669(14) 0.2589(8) 0.041(9) Uiso d PD 0.079(3) C 4
H H60C 0.2296 0.4965 0.2576 0.049 Uiso calc PR 0.079(3) C 4
H H60D 0.0998 0.4959 0.2601 0.049 Uiso calc PR 0.079(3) C 4
Cl Cl6B 0.1764(12) 0.4144(10) 0.3087(5) 0.0783(9) Uani d PD 0.079(3) C 4
Cl Cl5C 0.2073(6) 0.4426(5) 0.2086(3) 0.0751(13) Uani d PD 0.183(3) D 5
C C60C 0.149(3) 0.3804(13) 0.2389(7) 0.083(11) Uiso d PD 0.183(3) D 5
H H60E 0.073 0.3763 0.2268 0.1 Uiso calc PR 0.183(3) D 5
H H60F 0.186 0.3375 0.2313 0.1 Uiso calc PR 0.183(3) D 5
Cl Cl6C 0.1491(5) 0.3869(4) 0.2977(3) 0.0783(9) Uani d PD 0.183(3) D 5
Cl Cl5D 0.1602(6) 0.3936(4) 0.2201(3) 0.0751(13) Uani d PD 0.358(7) B 6
C C60D 0.1424(9) 0.4309(7) 0.2745(5) 0.060(3) Uiso d PD 0.358(7) B 6
H H60G 0.1186 0.3961 0.2968 0.072 Uiso calc PR 0.358(7) B 6
H H60H 0.0846 0.4655 0.2711 0.072 Uiso calc PR 0.358(7) B 6
Cl Cl6D 0.2645(5) 0.4699(5) 0.2982(3) 0.0783(9) Uani d PD 0.358(7) B 6
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'
N N 0.0061 0.0033 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C44 Co1 . . 177.8(2) yes
N2 C45 Co1 . . 170.8(2) yes
N3 C43 Co1 . . 174.5(3) yes
C43 N3 C54 . . 177.7(3) yes
C44 N1 C50 . . 177.0(3) yes
C45 N2 C46 . . 178.0(3) yes
C45 Co1 C43 . . 142.25(12) yes
C45 Co1 C44 . . 109.77(11) yes
C43 Co1 C44 . . 107.97(11) yes
C43 Co1 P1 . . 90.57(8) yes
C44 Co1 P1 . . 90.19(8) yes
C45 Co1 P1 . . 88.37(8) yes
C43 Co1 P2 . . 91.31(8) yes
C44 Co1 P2 . . 90.25(8) yes
C45 Co1 P2 . . 89.49(8) yes
P1 Co1 P2 . . 177.84(3) yes
C22 P1 C29 . . 107.38(12) ?
C22 P1 C36 . . 106.11(13) ?
C29 P1 C36 . . 104.39(13) ?
C22 P1 Co1 . . 111.19(9) ?
C29 P1 Co1 . . 113.14(9) ?
C36 P1 Co1 . . 114.06(9) ?
C15 P2 C1 . . 106.43(12) ?
C15 P2 C8 . . 106.18(12) ?
C1 P2 C8 . . 105.49(13) ?
C15 P2 Co1 . . 111.13(9) ?
C1 P2 Co1 . . 114.42(9) ?
C8 P2 Co1 . . 112.61(9) ?
C4 O1 C7 . . 117.6(3) ?
C11 O2 C14 . . 118.2(3) ?
C18 O3 C21 . . 117.1(3) ?
C25 O4 C28 . . 116.9(2) ?
C32 O5 C35 . . 117.8(3) ?
C39 O6 C42 . . 117.0(3) ?
O7 Cl1 O9 . . 111.4(2) yes
O8 Cl1 O7 . . 110.4(2) yes
O8 Cl1 O9 . . 110.3(2) yes
O8 Cl1 O10 . . 111.0(3) yes
O10 Cl1 O7 . . 108.3(3) yes
O10 Cl1 O9 . . 105.4(2) yes
O11 Cl2 O12 . . 111.9(3) yes
O11 Cl2 O13 . . 112.1(3) yes
O11 Cl2 O14 . . 109.2(2) yes
O12 Cl2 O14 . . 108.0(2) yes
O13 Cl2 O12 . . 106.2(2) yes
O13 Cl2 O14 . . 109.4(2) yes
C6 C1 C2 . . 118.5(2) ?
C6 C1 P2 . . 121.7(2) ?
C2 C1 P2 . . 119.7(2) ?
C3 C2 C1 . . 120.7(3) ?
C3 C2 H2 . . 119.6 ?
C1 C2 H2 . . 119.6 ?
C2 C3 C4 . . 120.1(3) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
O1 C4 C5 . . 124.5(3) ?
O1 C4 C3 . . 115.5(3) ?
C5 C4 C3 . . 120.0(3) ?
C4 C5 C6 . . 119.9(3) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C1 C6 C5 . . 120.7(3) ?
C1 C6 H6 . . 119.6 ?
C5 C6 H6 . . 119.6 ?
O1 C7 H7A . . 109.5 ?
O1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
O1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C13 C8 C9 . . 118.2(3) ?
C13 C8 P2 . . 121.6(2) ?
C9 C8 P2 . . 120.2(2) ?
C10 C9 C8 . . 121.5(3) ?
C10 C9 H9 . . 119.3 ?
C8 C9 H9 . . 119.3 ?
C11 C10 C9 . . 119.6(3) ?
C11 C10 H10 . . 120.2 ?
C9 C10 H10 . . 120.2 ?
O2 C11 C12 . . 116.4(3) ?
O2 C11 C10 . . 123.7(3) ?
C12 C11 C10 . . 119.9(3) ?
C11 C12 C13 . . 120.7(3) ?
C11 C12 H12 . . 119.7 ?
C13 C12 H12 . . 119.7 ?
C8 C13 C12 . . 120.2(3) ?
C8 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
O2 C14 H14A . . 109.5 ?
O2 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O2 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C20 C15 C16 . . 118.6(3) ?
C20 C15 P2 . . 122.7(2) ?
C16 C15 P2 . . 118.7(2) ?
C17 C16 C15 . . 121.1(3) ?
C17 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C16 C17 C18 . . 119.4(3) ?
C16 C17 H17 . . 120.3 ?
C18 C17 H17 . . 120.3 ?
O3 C18 C17 . . 124.2(3) ?
O3 C18 C19 . . 115.7(3) ?
C17 C18 C19 . . 120.1(3) ?
C20 C19 C18 . . 120.2(3) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C19 C20 C15 . . 120.6(3) ?
C19 C20 H20 . . 119.7 ?
C15 C20 H20 . . 119.7 ?
O3 C21 H21A . . 109.5 ?
O3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C27 . . 118.1(3) ?
C23 C22 P1 . . 119.3(2) ?
C27 C22 P1 . . 122.6(2) ?
C24 C23 C22 . . 121.9(2) ?
C24 C23 H23 . . 119 ?
C22 C23 H23 . . 119 ?
C25 C24 C23 . . 119.4(3) ?
C25 C24 H24 . . 120.3 ?
C23 C24 H24 . . 120.3 ?
O4 C25 C24 . . 124.2(3) ?
O4 C25 C26 . . 116.2(3) ?
C24 C25 C26 . . 119.6(3) ?
C27 C26 C25 . . 120.6(3) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C26 C27 C22 . . 120.4(3) ?
C26 C27 H27 . . 119.8 ?
C22 C27 H27 . . 119.8 ?
O4 C28 H28A . . 109.5 ?
O4 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
O4 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C34 . . 117.3(3) ?
C30 C29 P1 . . 121.5(2) ?
C34 C29 P1 . . 121.2(2) ?
C31 C30 C29 . . 121.3(3) ?
C31 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
C32 C31 C30 . . 120.2(3) ?
C32 C31 H31 . . 119.9 ?
C30 C31 H31 . . 119.9 ?
O5 C32 C33 . . 124.0(3) ?
O5 C32 C31 . . 116.1(3) ?
C33 C32 C31 . . 119.8(3) ?
C32 C33 C34 . . 119.8(3) ?
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
C33 C34 C29 . . 121.6(3) ?
C33 C34 H34 . . 119.2 ?
C29 C34 H34 . . 119.2 ?
O5 C35 H35A . . 109.5 ?
O5 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
O5 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C37 C36 C41 . . 118.4(3) ?
C37 C36 P1 . . 119.4(2) ?
C41 C36 P1 . . 122.2(2) ?
C38 C37 C36 . . 121.4(3) ?
C38 C37 H37 . . 119.3 ?
C36 C37 H37 . . 119.3 ?
C37 C38 C39 . . 119.9(3) ?
C37 C38 H38 . . 120 ?
C39 C38 H38 . . 120 ?
O6 C39 C40 . . 125.5(3) ?
O6 C39 C38 . . 114.8(3) ?
C40 C39 C38 . . 119.7(3) ?
C39 C40 C41 . . 120.0(3) ?
C39 C40 H40 . . 120 ?
C41 C40 H40 . . 120 ?
C36 C41 C40 . . 120.6(3) ?
C36 C41 H41 . . 119.7 ?
C40 C41 H41 . . 119.7 ?
O6 C42 H42A . . 109.5 ?
O6 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
O6 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
N2 C46 C49 . . 106.8(2) ?
N2 C46 C48 . . 106.4(2) ?
C49 C46 C48 . . 112.2(3) ?
N2 C46 C47 . . 106.2(2) ?
C49 C46 C47 . . 113.0(3) ?
C48 C46 C47 . . 111.7(3) ?
C46 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C46 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C46 C48 H48A . . 109.5 ?
C46 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C46 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C46 C49 H49A . . 109.5 ?
C46 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C46 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
N1 C50 C51 . . 107.4(2) ?
N1 C50 C53 . . 107.2(2) ?
C51 C50 C53 . . 111.6(3) ?
N1 C50 C52 . . 107.0(2) ?
C51 C50 C52 . . 112.0(3) ?
C53 C50 C52 . . 111.4(3) ?
C50 C51 H51A . . 109.5 ?
C50 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C50 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C50 C52 H52A . . 109.5 ?
C50 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C50 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C50 C53 H53A . . 109.5 ?
C50 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C50 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
N3 C54 C55 . . 107.8(3) ?
N3 C54 C56 . . 105.6(3) ?
C55 C54 C56 . . 112.5(3) ?
N3 C54 C57 . . 107.0(3) ?
C55 C54 C57 . . 110.7(3) ?
C56 C54 C57 . . 112.7(4) ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C54 C56 H56A . . 109.5 ?
C54 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C54 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C54 C57 H57A . . 109.5 ?
C54 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C54 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
Cl4A C58 Cl3A . . 115.0(3) ?
Cl4A C58 H58A . . 108.5 ?
Cl3A C58 H58A . . 108.5 ?
Cl4A C58 H58B . . 108.5 ?
Cl3A C58 H58B . . 108.5 ?
H58A C58 H58B . . 107.5 ?
Cl3B C58A Cl4B . . 108.73(13) ?
Cl3B C58A H58C . . 109.9 ?
Cl4B C58A H58C . . 109.9 ?
Cl3B C58A H58D . . 109.9 ?
Cl4B C58A H58D . . 109.9 ?
H58C C58A H58D . . 108.3 ?
Cl9A C59 Cl9B . . 114.3(18) ?
Cl9A C59 H59A . . 108.7 ?
Cl9B C59 H59A . . 108.7 ?
Cl9A C59 H59B . . 108.7 ?
Cl9B C59 H59B . . 108.7 ?
H59A C59 H59B . . 107.6 ?
C59 Cl9A Cl6D . . 159.1(12) ?
C59 Cl9A Cl6A . . 157.9(12) ?
Cl6D Cl9A Cl6A . . 2.9(5) ?
Cl5A C60A Cl6A . . 114.6(11) ?
Cl5A C60A H60A . . 108.6 ?
Cl6A C60A H60A . . 108.6 ?
Cl5A C60A H60B . . 108.6 ?
Cl6A C60A H60B . . 108.6 ?
H60A C60A H60B . . 107.6 ?
C60A Cl6A Cl9A . . 137.5(8) ?
Cl6B C60B Cl5B . . 107.3(14) ?
Cl6B C60B H60C . . 110.3 ?
Cl5B C60B H60C . . 110.3 ?
Cl6B C60B H60D . . 110.3 ?
Cl5B C60B H60D . . 110.3 ?
H60C C60B H60D . . 108.5 ?
Cl6C C60C Cl5C . . 118.5(14) ?
Cl6C C60C H60E . . 107.7 ?
Cl5C C60C H60E . . 107.7 ?
Cl6C C60C H60F . . 107.7 ?
Cl5C C60C H60F . . 107.7 ?
H60E C60C H60F . . 107.1 ?
Cl5D C60D Cl6D . . 112.0(7) ?
Cl5D C60D H60G . . 109.2 ?
Cl6D C60D H60G . . 109.2 ?
Cl5D C60D H60H . . 109.2 ?
Cl6D C60D H60H . . 109.2 ?
H60G C60D H60H . . 107.9 ?
C60D Cl6D Cl9A . . 155.0(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 C45 . 1.876(3) yes
Co1 C43 . 1.879(3) yes
Co1 C44 . 1.910(3) yes
Co1 P1 . 2.2515(7) yes
Co1 P2 . 2.2536(7) yes
C44 N1 . 1.148(3) yes
C45 N2 . 1.147(3) yes
C43 N3 . 1.142(3) yes
N1 C50 . 1.463(3) yes
N2 C46 . 1.467(3) yes
N3 C54 . 1.466(3) yes
P1 C22 . 1.804(3) ?
P1 C29 . 1.811(3) ?
P1 C36 . 1.812(3) ?
P2 C15 . 1.805(3) ?
P2 C1 . 1.812(3) ?
P2 C8 . 1.813(3) ?
O1 C4 . 1.365(3) ?
O1 C7 . 1.432(4) ?
O2 C11 . 1.360(3) ?
O2 C14 . 1.425(4) ?
O3 C18 . 1.366(3) ?
O3 C21 . 1.436(4) ?
O4 C25 . 1.360(3) ?
O4 C28 . 1.429(4) ?
O5 C32 . 1.361(3) ?
O5 C35 . 1.438(5) ?
O6 C39 . 1.358(4) ?
O6 C42 . 1.431(5) ?
O7 Cl1 . 1.392(3) yes
O8 Cl1 . 1.385(3) yes
O9 Cl1 . 1.416(3) yes
O10 Cl1 . 1.387(3) yes
O11 Cl2 . 1.380(3) yes
O12 Cl2 . 1.415(3) yes
O13 Cl2 . 1.412(3) yes
O14 Cl2 . 1.422(3) yes
C1 C6 . 1.389(4) ?
C1 C2 . 1.398(4) ?
C2 C3 . 1.373(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.391(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.376(4) ?
C5 C6 . 1.390(4) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C13 . 1.385(4) ?
C8 C9 . 1.387(4) ?
C9 C10 . 1.383(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.376(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.368(5) ?
C12 C13 . 1.392(4) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C20 . 1.394(4) ?
C15 C16 . 1.394(4) ?
C16 C17 . 1.378(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.385(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.387(4) ?
C19 C20 . 1.372(4) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.386(4) ?
C22 C27 . 1.388(4) ?
C23 C24 . 1.381(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.373(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.390(4) ?
C26 C27 . 1.379(4) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.389(4) ?
C29 C34 . 1.391(4) ?
C30 C31 . 1.381(5) ?
C30 H30 . 0.95 ?
C31 C32 . 1.377(5) ?
C31 H31 . 0.95 ?
C32 C33 . 1.372(5) ?
C33 C34 . 1.384(4) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.389(4) ?
C36 C41 . 1.390(4) ?
C37 C38 . 1.370(4) ?
C37 H37 . 0.95 ?
C38 C39 . 1.397(5) ?
C38 H38 . 0.95 ?
C39 C40 . 1.376(5) ?
C40 C41 . 1.394(4) ?
C40 H40 . 0.95 ?
C41 H41 . 0.95 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C46 C49 . 1.507(5) ?
C46 C48 . 1.521(4) ?
C46 C47 . 1.530(4) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 C51 . 1.508(4) ?
C50 C53 . 1.515(4) ?
C50 C52 . 1.522(4) ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 C55 . 1.505(5) ?
C54 C56 . 1.511(5) ?
C54 C57 . 1.515(5) ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 Cl4A . 1.5437 ?
C58 Cl3A . 1.782(8) ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C58A Cl3B . 1.744(4) ?
C58A Cl4B . 1.7836 ?
C58A H58C . 0.99 ?
C58A H58D . 0.99 ?
C59 Cl9A . 1.67(3) ?
C59 Cl9B . 1.77(3) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
Cl9A Cl6D . 1.815(9) ?
Cl9A Cl6A . 2.184(11) ?
Cl5A C60A . 1.714(16) ?
C60A Cl6A . 1.775(16) ?
C60A H60A . 0.99 ?
C60A H60B . 0.99 ?
Cl5B C60B . 1.777(19) ?
C60B Cl6B . 1.755(19) ?
C60B H60C . 0.99 ?
C60B H60D . 0.99 ?
Cl5C C60C . 1.680(18) ?
C60C Cl6C . 1.678(18) ?
C60C H60E . 0.99 ?
C60C H60F . 0.99 ?
Cl5D C60D . 1.737(12) ?
C60D Cl6D . 1.794(11) ?
C60D H60G . 0.99 ?
C60D H60H . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C45 Co1 P1 C22 . . . . 51.80(12) ?
C43 Co1 P1 C22 . . . . -90.46(12) ?
C44 Co1 P1 C22 . . . . 161.57(12) ?
C45 Co1 P1 C29 . . . . -69.14(13) ?
C43 Co1 P1 C29 . . . . 148.61(13) ?
C44 Co1 P1 C29 . . . . 40.63(12) ?
C45 Co1 P1 C36 . . . . 171.73(14) ?
C43 Co1 P1 C36 . . . . 29.48(14) ?
C44 Co1 P1 C36 . . . . -78.50(13) ?
C45 Co1 P2 C15 . . . . -45.19(12) ?
C43 Co1 P2 C15 . . . . 97.06(12) ?
C44 Co1 P2 C15 . . . . -154.95(11) ?
C45 Co1 P2 C1 . . . . -165.75(13) ?
C43 Co1 P2 C1 . . . . -23.50(13) ?
C44 Co1 P2 C1 . . . . 84.49(12) ?
C45 Co1 P2 C8 . . . . 73.80(13) ?
C43 Co1 P2 C8 . . . . -143.95(13) ?
C44 Co1 P2 C8 . . . . -35.96(12) ?
C15 P2 C1 C6 . . . . 9.9(3) ?
C8 P2 C1 C6 . . . . -102.6(2) ?
Co1 P2 C1 C6 . . . . 133.1(2) ?
C15 P2 C1 C2 . . . . -170.4(2) ?
C8 P2 C1 C2 . . . . 77.1(2) ?
Co1 P2 C1 C2 . . . . -47.2(2) ?
C6 C1 C2 C3 . . . . 0.6(4) ?
P2 C1 C2 C3 . . . . -179.1(2) ?
C1 C2 C3 C4 . . . . 0.3(5) ?
C7 O1 C4 C5 . . . . 0.8(5) ?
C7 O1 C4 C3 . . . . 179.9(4) ?
C2 C3 C4 O1 . . . . 179.6(3) ?
C2 C3 C4 C5 . . . . -1.3(5) ?
O1 C4 C5 C6 . . . . -179.6(3) ?
C3 C4 C5 C6 . . . . 1.4(5) ?
C2 C1 C6 C5 . . . . -0.5(4) ?
P2 C1 C6 C5 . . . . 179.2(2) ?
C4 C5 C6 C1 . . . . -0.5(5) ?
C15 P2 C8 C13 . . . . -106.3(3) ?
C1 P2 C8 C13 . . . . 6.4(3) ?
Co1 P2 C8 C13 . . . . 131.9(2) ?
C15 P2 C8 C9 . . . . 76.0(3) ?
C1 P2 C8 C9 . . . . -171.3(2) ?
Co1 P2 C8 C9 . . . . -45.8(3) ?
C13 C8 C9 C10 . . . . -0.3(5) ?
P2 C8 C9 C10 . . . . 177.5(3) ?
C8 C9 C10 C11 . . . . -1.4(5) ?
C14 O2 C11 C12 . . . . -171.2(3) ?
C14 O2 C11 C10 . . . . 7.7(5) ?
C9 C10 C11 O2 . . . . -176.4(3) ?
C9 C10 C11 C12 . . . . 2.5(5) ?
O2 C11 C12 C13 . . . . 177.1(3) ?
C10 C11 C12 C13 . . . . -1.8(6) ?
C9 C8 C13 C12 . . . . 1.0(5) ?
P2 C8 C13 C12 . . . . -176.7(3) ?
C11 C12 C13 C8 . . . . 0.0(6) ?
C1 P2 C15 C20 . . . . -99.9(2) ?
C8 P2 C15 C20 . . . . 12.1(3) ?
Co1 P2 C15 C20 . . . . 134.9(2) ?
C1 P2 C15 C16 . . . . 82.8(2) ?
C8 P2 C15 C16 . . . . -165.2(2) ?
Co1 P2 C15 C16 . . . . -42.4(2) ?
C20 C15 C16 C17 . . . . 0.4(4) ?
P2 C15 C16 C17 . . . . 177.8(2) ?
C15 C16 C17 C18 . . . . -0.7(4) ?
C21 O3 C18 C17 . . . . 4.3(4) ?
C21 O3 C18 C19 . . . . -175.1(3) ?
C16 C17 C18 O3 . . . . -178.7(3) ?
C16 C17 C18 C19 . . . . 0.7(4) ?
O3 C18 C19 C20 . . . . 179.1(3) ?
C17 C18 C19 C20 . . . . -0.4(4) ?
C18 C19 C20 C15 . . . . 0.1(4) ?
C16 C15 C20 C19 . . . . -0.1(4) ?
P2 C15 C20 C19 . . . . -177.4(2) ?
C29 P1 C22 C23 . . . . 160.9(2) ?
C36 P1 C22 C23 . . . . -87.9(2) ?
Co1 P1 C22 C23 . . . . 36.7(3) ?
C29 P1 C22 C27 . . . . -20.2(3) ?
C36 P1 C22 C27 . . . . 91.0(3) ?
Co1 P1 C22 C27 . . . . -144.5(3) ?
C27 C22 C23 C24 . . . . -0.2(5) ?
P1 C22 C23 C24 . . . . 178.7(2) ?
C22 C23 C24 C25 . . . . 0.2(5) ?
C28 O4 C25 C24 . . . . -0.7(5) ?
C28 O4 C25 C26 . . . . -179.8(4) ?
C23 C24 C25 O4 . . . . -179.4(3) ?
C23 C24 C25 C26 . . . . -0.3(5) ?
O4 C25 C26 C27 . . . . 179.5(4) ?
C24 C25 C26 C27 . . . . 0.4(6) ?
C25 C26 C27 C22 . . . . -0.4(6) ?
C23 C22 C27 C26 . . . . 0.3(5) ?
P1 C22 C27 C26 . . . . -178.6(3) ?
C22 P1 C29 C30 . . . . 95.9(3) ?
C36 P1 C29 C30 . . . . -16.4(3) ?
Co1 P1 C29 C30 . . . . -141.0(2) ?
C22 P1 C29 C34 . . . . -86.6(3) ?
C36 P1 C29 C34 . . . . 161.0(2) ?
Co1 P1 C29 C34 . . . . 36.5(3) ?
C34 C29 C30 C31 . . . . -0.2(5) ?
P1 C29 C30 C31 . . . . 177.3(3) ?
C29 C30 C31 C32 . . . . 0.8(6) ?
C35 O5 C32 C33 . . . . -5.1(5) ?
C35 O5 C32 C31 . . . . 174.1(4) ?
C30 C31 C32 O5 . . . . -179.3(3) ?
C30 C31 C32 C33 . . . . 0.1(6) ?
O5 C32 C33 C34 . . . . 177.9(3) ?
C31 C32 C33 C34 . . . . -1.4(5) ?
C32 C33 C34 C29 . . . . 2.0(5) ?
C30 C29 C34 C33 . . . . -1.1(5) ?
P1 C29 C34 C33 . . . . -178.7(3) ?
C22 P1 C36 C37 . . . . 177.6(3) ?
C29 P1 C36 C37 . . . . -69.1(3) ?
Co1 P1 C36 C37 . . . . 54.8(3) ?
C22 P1 C36 C41 . . . . -2.6(3) ?
C29 P1 C36 C41 . . . . 110.6(3) ?
Co1 P1 C36 C41 . . . . -125.4(2) ?
C41 C36 C37 C38 . . . . -2.1(5) ?
P1 C36 C37 C38 . . . . 177.7(3) ?
C36 C37 C38 C39 . . . . 1.2(6) ?
C42 O6 C39 C40 . . . . -1.2(7) ?
C42 O6 C39 C38 . . . . -179.5(5) ?
C37 C38 C39 O6 . . . . 179.5(4) ?
C37 C38 C39 C40 . . . . 1.1(6) ?
O6 C39 C40 C41 . . . . 179.3(4) ?
C38 C39 C40 C41 . . . . -2.5(6) ?
C37 C36 C41 C40 . . . . 0.7(5) ?
P1 C36 C41 C40 . . . . -179.1(2) ?
C39 C40 C41 C36 . . . . 1.6(5) ?
Cl9B C59 Cl9A Cl6D . . . . -18(5) ?
Cl9B C59 Cl9A Cl6A . . . . -11(5) ?
Cl5A C60A Cl6A Cl9A . . . . -1(3) ?
C59 Cl9A Cl6A C60A . . . . -114(4) ?
Cl6D Cl9A Cl6A C60A . . . . 4(13) ?
Cl5D C60D Cl6D Cl9A . . . . -27(2) ?
C59 Cl9A Cl6D C60D . . . . -80(5) ?
Cl6A Cl9A Cl6D C60D . . . . -148(15) ?
