#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/00/4330095.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_4330095
loop_
_publ_author_name
'William W. Brennessel'
'John E. Ellis'
_publ_contact_author_address
;
Department of Chemistry
University of Minnesota
207 Pleasant Street SE
Minneapolis, MN 55455
;
_publ_contact_author_email       ellis@umn.edu
_publ_contact_author_name        'John E. Ellis'
_publ_contact_author_phone       1-612-625-6391
_publ_section_title
;
 Naphthalene and Anthracene Cobaltates(1-): Useful Storable Sources of an
 Atomic Cobalt Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9076
_journal_page_last               9094
_journal_paper_doi               10.1021/ic301240u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C28 H20 Co, C16 H36 K O8, 0.5(C14 H10)'
_chemical_formula_sum            'C51 H61 Co K O8'
_chemical_formula_weight         900.03
_chemical_name_common            01168
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.816(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5111(12)
_cell_length_b                   28.183(3)
_cell_length_c                   14.0234(13)
_cell_measurement_reflns_used    6246
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.34
_cell_volume                     4757.5(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, ω scans per φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35034
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0419P)²+0.0114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                6341
_reflns_number_total             8427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301240u_si_001_02.cif
_cod_data_source_block           1a
_cod_database_code               4330095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.141521(19) 0.076835(8) 0.005812(18) 0.02836(8) Uani 1 1 d .
C1 C -0.01515(15) 0.10757(7) -0.05607(14) 0.0315(4) Uani 1 1 d .
H1 H -0.0590(15) 0.1205(6) -0.0177(13) 0.032(5) Uiso 1 1 d .
C2 C -0.01390(15) 0.05764(7) -0.06724(14) 0.0328(4) Uani 1 1 d .
H2 H -0.0586(15) 0.0369(6) -0.0426(13) 0.039(5) Uiso 1 1 d .
C3 C 0.06505(15) 0.03979(7) -0.11343(14) 0.0334(4) Uani 1 1 d .
H3 H 0.0756(14) 0.0049(7) -0.1185(12) 0.035(5) Uiso 1 1 d .
C4 C 0.13107(16) 0.07332(7) -0.14817(14) 0.0325(4) Uani 1 1 d .
H4 H 0.1892(14) 0.0609(6) -0.1716(12) 0.032(5) Uiso 1 1 d .
C5 C 0.08988(17) 0.22088(8) -0.35471(16) 0.0482(6) Uani 1 1 d .
H5 H 0.1297 0.2070 -0.3964 0.058 Uiso 1 1 calc R
C6 C 0.05232(18) 0.26689(9) -0.37183(18) 0.0578(7) Uani 1 1 d .
H6 H 0.0656 0.2842 -0.4256 0.069 Uiso 1 1 calc R
C7 C -0.00499(18) 0.28827(8) -0.31093(19) 0.0576(7) Uani 1 1 d .
H7 H -0.0280 0.3204 -0.3214 0.069 Uiso 1 1 calc R
C8 C -0.02813(16) 0.26255(7) -0.23553(17) 0.0466(5) Uani 1 1 d .
H8 H -0.0681 0.2773 -0.1949 0.056 Uiso 1 1 calc R
C9 C -0.02383(15) 0.18572(6) -0.14475(14) 0.0339(4) Uani 1 1 d .
H9 H -0.0692 0.1987 -0.1070 0.041 Uiso 1 1 calc R
C10 C 0.11100(15) 0.14684(7) -0.25390(14) 0.0366(5) Uani 1 1 d .
H10 H 0.1571 0.1336 -0.2908 0.044 Uiso 1 1 calc R
C11 C 0.01110(14) 0.13957(6) -0.12843(13) 0.0296(4) Uani 1 1 d .
C12 C 0.08607(14) 0.12008(6) -0.18141(13) 0.0302(4) Uani 1 1 d .
C13 C 0.07020(15) 0.19404(7) -0.27613(14) 0.0375(5) Uani 1 1 d .
C14 C 0.00604(15) 0.21479(7) -0.21687(14) 0.0368(5) Uani 1 1 d .
C15 C 0.24690(16) 0.12941(7) 0.08821(15) 0.0338(4) Uani 1 1 d .
H15 H 0.2333(14) 0.1615(6) 0.0762(13) 0.032(5) Uiso 1 1 d .
C16 C 0.18303(16) 0.10315(7) 0.14101(14) 0.0349(5) Uani 1 1 d .
H16 H 0.1291(16) 0.1193(6) 0.1674(13) 0.038(5) Uiso 1 1 d .
C17 C 0.19735(15) 0.05333(7) 0.14568(14) 0.0334(4) Uani 1 1 d .
H17 H 0.1537(15) 0.0334(6) 0.1767(13) 0.039(5) Uiso 1 1 d .
C18 C 0.27382(15) 0.03456(7) 0.09627(14) 0.0308(4) Uani 1 1 d .
H18 H 0.2783(15) 0.0009(7) 0.0886(13) 0.038(5) Uiso 1 1 d .
C19 C 0.66514(14) 0.05393(7) 0.07265(13) 0.0317(4) Uani 1 1 d .
H19 H 0.6779 0.0207 0.0791 0.038 Uiso 1 1 calc R
C20 C 0.74864(15) 0.08333(7) 0.06152(14) 0.0370(5) Uani 1 1 d .
H20 H 0.8186 0.0703 0.0610 0.044 Uiso 1 1 calc R
C21 C 0.73105(16) 0.13233(7) 0.05087(15) 0.0400(5) Uani 1 1 d .
H21 H 0.7887 0.1524 0.0420 0.048 Uiso 1 1 calc R
C22 C 0.63069(16) 0.15169(7) 0.05314(15) 0.0369(5) Uani 1 1 d .
H22 H 0.6198 0.1850 0.0460 0.044 Uiso 1 1 calc R
C23 C 0.44011(15) 0.14140(6) 0.07236(13) 0.0320(4) Uani 1 1 d .
H23 H 0.4294 0.1748 0.0679 0.038 Uiso 1 1 calc R
C24 C 0.47158(14) 0.04304(6) 0.08620(12) 0.0282(4) Uani 1 1 d .
H24 H 0.4816 0.0096 0.0908 0.034 Uiso 1 1 calc R
C25 C 0.35547(14) 0.11304(6) 0.08472(13) 0.0293(4) Uani 1 1 d .
C26 C 0.37155(14) 0.06211(6) 0.09083(13) 0.0275(4) Uani 1 1 d .
C27 C 0.56023(14) 0.07230(6) 0.07475(13) 0.0277(4) Uani 1 1 d .
C28 C 0.54324(14) 0.12237(6) 0.06606(13) 0.0296(4) Uani 1 1 d .
K1 K 0.51511(3) 0.137647(14) 0.54793(3) 0.03446(11) Uani 1 1 d .
C29 C 0.3011(2) 0.18231(9) 0.32985(16) 0.0619(7) Uani 1 1 d .
H29A H 0.3516 0.1636 0.3024 0.093 Uiso 1 1 calc R
H29B H 0.2767 0.2104 0.2885 0.093 Uiso 1 1 calc R
H29C H 0.2363 0.1630 0.3311 0.093 Uiso 1 1 calc R
O1 O 0.35744(12) 0.19682(5) 0.42840(10) 0.0477(4) Uani 1 1 d .
C30 C 0.28800(18) 0.22352(8) 0.47306(16) 0.0472(5) Uani 1 1 d .
H30A H 0.2166 0.2067 0.4651 0.057 Uiso 1 1 calc R
H30B H 0.2720 0.2548 0.4403 0.057 Uiso 1 1 calc R
C31 C 0.34459(17) 0.23013(7) 0.58069(15) 0.0423(5) Uani 1 1 d .
H31A H 0.4188 0.2444 0.5889 0.051 Uiso 1 1 calc R
H31B H 0.3004 0.2518 0.6106 0.051 Uiso 1 1 calc R
O2 O 0.35572(11) 0.18491(4) 0.62929(9) 0.0374(3) Uani 1 1 d .
C32 C 0.38579(17) 0.18876(7) 0.73504(14) 0.0402(5) Uani 1 1 d .
H32A H 0.3200 0.1978 0.7574 0.048 Uiso 1 1 calc R
H32B H 0.4432 0.2136 0.7571 0.048 Uiso 1 1 calc R
C33 C 0.42978(16) 0.14192(7) 0.77893(15) 0.0417(5) Uani 1 1 d .
H33A H 0.4431 0.1426 0.8518 0.050 Uiso 1 1 calc R
H33B H 0.3756 0.1164 0.7517 0.050 Uiso 1 1 calc R
O3 O 0.53144(11) 0.13345(4) 0.75405(10) 0.0392(3) Uani 1 1 d .
C34 C 0.58376(17) 0.08973(7) 0.79294(15) 0.0425(5) Uani 1 1 d .
H34A H 0.5394 0.0626 0.7587 0.051 Uiso 1 1 calc R
H34B H 0.5894 0.0874 0.8646 0.051 Uiso 1 1 calc R
C35 C 0.69756(17) 0.08879(7) 0.77691(15) 0.0427(5) Uani 1 1 d .
H35A H 0.7399 0.1172 0.8073 0.051 Uiso 1 1 calc R
H35B H 0.7383 0.0603 0.8086 0.051 Uiso 1 1 calc R
O4 O 0.68706(11) 0.08811(5) 0.67306(10) 0.0425(3) Uani 1 1 d .
C36 C 0.79318(18) 0.08635(8) 0.65367(17) 0.0541(6) Uani 1 1 d .
H36A H 0.7835 0.0876 0.5820 0.081 Uiso 1 1 calc R
H36B H 0.8309 0.0568 0.6803 0.081 Uiso 1 1 calc R
H36C H 0.8380 0.1135 0.6854 0.081 Uiso 1 1 calc R
C37 C 0.68598(18) 0.22998(8) 0.69937(16) 0.0513(6) Uani 1 1 d .
H37A H 0.6239 0.2252 0.7284 0.077 Uiso 1 1 calc R
H37B H 0.7095 0.2633 0.7071 0.077 Uiso 1 1 calc R
H37C H 0.7482 0.2096 0.7332 0.077 Uiso 1 1 calc R
O5 O 0.65172(11) 0.21820(5) 0.59681(10) 0.0428(3) Uani 1 1 d .
C38 C 0.74104(17) 0.22204(7) 0.55230(16) 0.0438(5) Uani 1 1 d .
H38A H 0.8019 0.2002 0.5854 0.053 Uiso 1 1 calc R
H38B H 0.7705 0.2548 0.5593 0.053 Uiso 1 1 calc R
C39 C 0.6986(2) 0.20946(8) 0.44495(16) 0.0517(6) Uani 1 1 d .
H39A H 0.6333 0.2293 0.4132 0.062 Uiso 1 1 calc R
H39B H 0.7569 0.2153 0.4107 0.062 Uiso 1 1 calc R
O6 O 0.66815(12) 0.16056(5) 0.43742(10) 0.0465(4) Uani 1 1 d .
C40 C 0.6340(2) 0.14414(9) 0.33708(16) 0.0586(6) Uani 1 1 d .
H40A H 0.6952 0.1480 0.3054 0.070 Uiso 1 1 calc R
H40B H 0.5692 0.1626 0.2987 0.070 Uiso 1 1 calc R
C41 C 0.6035(2) 0.09254(8) 0.33897(17) 0.0591(6) Uani 1 1 d .
H41A H 0.5885 0.0789 0.2716 0.071 Uiso 1 1 calc R
H41B H 0.6655 0.0747 0.3835 0.071 Uiso 1 1 calc R
O7 O 0.50655(13) 0.08909(5) 0.37376(10) 0.0495(4) Uani 1 1 d .
C42 C 0.4663(2) 0.04169(8) 0.37193(17) 0.0605(7) Uani 1 1 d .
H42A H 0.5208 0.0220 0.4201 0.073 Uiso 1 1 calc R
H42B H 0.4560 0.0279 0.3051 0.073 Uiso 1 1 calc R
C43 C 0.3583(2) 0.04197(8) 0.39769(17) 0.0603(7) Uani 1 1 d .
H43A H 0.3049 0.0629 0.3513 0.072 Uiso 1 1 calc R
H43B H 0.3270 0.0095 0.3916 0.072 Uiso 1 1 calc R
O8 O 0.37491(12) 0.05851(5) 0.49597(11) 0.0529(4) Uani 1 1 d .
C44 C 0.2733(2) 0.05883(11) 0.5236(2) 0.0888(10) Uani 1 1 d .
H44A H 0.2877 0.0692 0.5926 0.133 Uiso 1 1 calc R
H44B H 0.2417 0.0268 0.5167 0.133 Uiso 1 1 calc R
H44C H 0.2208 0.0807 0.4805 0.133 Uiso 1 1 calc R
C45 C 0.9767(2) 0.10007(10) 0.5036(2) 0.0668(7) Uani 1 1 d .
H45 H 0.9923 0.1165 0.5650 0.080 Uiso 1 1 calc R
C46 C 0.9445(3) 0.12475(11) 0.4186(2) 0.0879(9) Uani 1 1 d .
H46 H 0.9393 0.1583 0.4206 0.106 Uiso 1 1 calc R
C47 C 0.9181(3) 0.10107(12) 0.3259(2) 0.0990(11) Uani 1 1 d .
H47 H 0.8940 0.1188 0.2662 0.119 Uiso 1 1 calc R
C48 C 0.9273(3) 0.05304(11) 0.3224(2) 0.0834(9) Uani 1 1 d .
H48 H 0.9090 0.0376 0.2598 0.100 Uiso 1 1 calc R
C49 C 0.96399(18) 0.02535(9) 0.41064(17) 0.0531(6) Uani 1 1 d .
C50 C 0.98809(18) 0.04968(9) 0.50361(18) 0.0505(6) Uani 1 1 d .
C51 C 1.02340(18) 0.02363(9) 0.59043(17) 0.0533(6) Uani 1 1 d .
H51 H 1.0394 0.0397 0.6523 0.064 Uiso 1 1 calc R
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'
K K 0.2009 0.2494 '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
C16 Co1 C3 161.90(8) . .
C16 Co1 C17 41.67(8) . .
C3 Co1 C17 127.59(8) . .
C16 Co1 C2 123.84(8) . .
C3 Co1 C2 41.46(7) . .
C17 Co1 C2 116.11(8) . .
C16 Co1 C1 102.35(8) . .
C3 Co1 C1 71.78(8) . .
C17 Co1 C1 125.21(7) . .
C2 Co1 C1 40.22(7) . .
C16 Co1 C15 41.03(7) . .
C3 Co1 C15 156.80(8) . .
C17 Co1 C15 72.36(8) . .
C2 Co1 C15 147.46(8) . .
C1 Co1 C15 108.08(7) . .
C16 Co1 C4 157.06(8) . .
C3 Co1 C4 40.37(7) . .
C17 Co1 C4 152.19(8) . .
C2 Co1 C4 71.76(7) . .
C1 Co1 C4 78.92(7) . .
C15 Co1 C4 116.43(7) . .
C16 Co1 C18 71.46(8) . .
C3 Co1 C18 108.83(8) . .
C17 Co1 C18 39.97(7) . .
C2 Co1 C18 129.34(8) . .
C1 Co1 C18 162.39(7) . .
C15 Co1 C18 78.47(8) . .
C4 Co1 C18 113.39(7) . .
C2 C1 C11 121.69(17) . .
C2 C1 Co1 66.36(10) . .
C11 C1 Co1 100.39(11) . .
C2 C1 H1 118.3(11) . .
C11 C1 H1 115.8(11) . .
Co1 C1 H1 123.2(11) . .
C3 C2 C1 115.76(17) . .
C3 C2 Co1 68.25(11) . .
C1 C2 Co1 73.41(11) . .
C3 C2 H2 120.6(11) . .
C1 C2 H2 123.5(11) . .
Co1 C2 H2 124.9(11) . .
C2 C3 C4 117.58(17) . .
C2 C3 Co1 70.29(11) . .
C4 C3 Co1 75.38(11) . .
C2 C3 H3 120.4(10) . .
C4 C3 H3 121.9(10) . .
Co1 C3 H3 122.4(10) . .
C3 C4 C12 119.94(16) . .
C3 C4 Co1 64.25(10) . .
C12 C4 Co1 101.17(12) . .
C3 C4 H4 116.6(11) . .
C12 C4 H4 119.4(11) . .
Co1 C4 H4 122.1(11) . .
C6 C5 C13 121.1(2) . .
C6 C5 H5 119.5 . .
C13 C5 H5 119.5 . .
C5 C6 C7 120.6(2) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 119.6(2) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C14 121.8(2) . .
C7 C8 H8 119.1 . .
C14 C8 H8 119.1 . .
C11 C9 C14 121.95(17) . .
C11 C9 H9 119.0 . .
C14 C9 H9 119.0 . .
C12 C10 C13 122.36(17) . .
C12 C10 H10 118.8 . .
C13 C10 H10 118.8 . .
C9 C11 C12 119.59(16) . .
C9 C11 C1 125.45(17) . .
C12 C11 C1 114.86(16) . .
C10 C12 C11 118.74(17) . .
C10 C12 C4 126.10(17) . .
C11 C12 C4 115.12(15) . .
C5 C13 C10 122.76(19) . .
C5 C13 C14 118.67(19) . .
C10 C13 C14 118.57(17) . .
C8 C14 C9 123.54(19) . .
C8 C14 C13 118.11(18) . .
C9 C14 C13 118.31(17) . .
C16 C15 C25 120.86(17) . .
C16 C15 Co1 64.33(10) . .
C25 C15 Co1 102.13(12) . .
C16 C15 H15 119.8(10) . .
C25 C15 H15 115.5(11) . .
Co1 C15 H15 122.0(11) . .
C17 C16 C15 117.04(17) . .
C17 C16 Co1 70.59(11) . .
C15 C16 Co1 74.63(11) . .
C17 C16 H16 122.9(11) . .
C15 C16 H16 119.9(11) . .
Co1 C16 H16 121.2(11) . .
C16 C17 C18 116.02(17) . .
C16 C17 Co1 67.75(11) . .
C18 C17 Co1 75.44(11) . .
C16 C17 H17 121.3(11) . .
C18 C17 H17 122.6(11) . .
Co1 C17 H17 122.9(11) . .
C17 C18 C26 120.48(17) . .
C17 C18 Co1 64.59(10) . .
C26 C18 Co1 101.21(12) . .
C17 C18 H18 119.3(10) . .
C26 C18 H18 116.3(11) . .
Co1 C18 H18 122.8(11) . .
C20 C19 C27 121.21(17) . .
C20 C19 H19 119.4 . .
C27 C19 H19 119.4 . .
C19 C20 C21 120.28(17) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C22 C21 C20 120.40(17) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C28 120.72(17) . .
C21 C22 H22 119.6 . .
C28 C22 H22 119.6 . .
C25 C23 C28 122.12(16) . .
C25 C23 H23 118.9 . .
C28 C23 H23 118.9 . .
C26 C24 C27 121.55(16) . .
C26 C24 H24 119.2 . .
C27 C24 H24 119.2 . .
C23 C25 C15 125.53(16) . .
C23 C25 C26 118.95(15) . .
C15 C25 C26 115.47(15) . .
C24 C26 C25 119.76(15) . .
C24 C26 C18 125.14(16) . .
C25 C26 C18 115.02(15) . .
C19 C27 C24 122.93(16) . .
C19 C27 C28 118.44(16) . .
C24 C27 C28 118.63(15) . .
C22 C28 C23 122.11(16) . .
C22 C28 C27 118.92(16) . .
C23 C28 C27 118.95(15) . .
O4 K1 O1 173.31(4) . .
O4 K1 O7 98.43(4) . .
O1 K1 O7 85.07(4) . .
O4 K1 O8 94.98(4) . .
O1 K1 O8 91.70(5) . .
O7 K1 O8 60.57(4) . .
O4 K1 O5 86.37(4) . .
O1 K1 O5 86.95(4) . .
O7 K1 O5 119.18(4) . .
O8 K1 O5 178.65(5) . .
O4 K1 O3 60.30(4) . .
O1 K1 O3 118.81(4) . .
O7 K1 O3 148.05(4) . .
O8 K1 O3 95.59(4) . .
O5 K1 O3 85.14(4) . .
O4 K1 O6 86.41(4) . .
O1 K1 O6 90.44(4) . .
O7 K1 O6 60.21(4) . .
O8 K1 O6 120.28(4) . .
O5 K1 O6 59.68(4) . .
O3 K1 O6 133.64(4) . .
O4 K1 O2 119.12(4) . .
O1 K1 O2 60.37(4) . .
O7 K1 O2 135.38(4) . .
O8 K1 O2 91.10(4) . .
O5 K1 O2 88.31(4) . .
O3 K1 O2 58.82(4) . .
O6 K1 O2 138.76(4) . .
O4 K1 C31 134.11(5) . .
O1 K1 C31 42.91(4) . .
O7 K1 C31 127.43(5) . .
O8 K1 C31 105.50(5) . .
O5 K1 C31 73.54(4) . .
O3 K1 C31 76.92(4) . .
O6 K1 C31 115.46(4) . .
O2 K1 C31 23.78(4) . .
O1 C29 H29A 109.5 . .
O1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C30 O1 C29 112.27(17) . .
C30 O1 K1 118.24(11) . .
C29 O1 K1 119.65(12) . .
O1 C30 C31 109.50(16) . .
O1 C30 H30A 109.8 . .
C31 C30 H30A 109.8 . .
O1 C30 H30B 109.8 . .
C31 C30 H30B 109.8 . .
H30A C30 H30B 108.2 . .
O2 C31 C30 109.09(16) . .
O2 C31 K1 54.05(8) . .
C30 C31 K1 84.94(11) . .
O2 C31 H31A 109.9 . .
C30 C31 H31A 109.9 . .
K1 C31 H31A 74.4 . .
O2 C31 H31B 109.9 . .
C30 C31 H31B 109.9 . .
K1 C31 H31B 162.1 . .
H31A C31 H31B 108.3 . .
C32 O2 C31 112.89(14) . .
C32 O2 K1 115.52(10) . .
C31 O2 K1 102.17(10) . .
O2 C32 C33 108.82(15) . .
O2 C32 H32A 109.9 . .
C33 C32 H32A 109.9 . .
O2 C32 H32B 109.9 . .
C33 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O3 C33 C32 107.41(15) . .
O3 C33 H33A 110.2 . .
C32 C33 H33A 110.2 . .
O3 C33 H33B 110.2 . .
C32 C33 H33B 110.2 . .
H33A C33 H33B 108.5 . .
C33 O3 C34 113.33(14) . .
C33 O3 K1 114.80(11) . .
C34 O3 K1 108.77(11) . .
O3 C34 C35 108.17(15) . .
O3 C34 H34A 110.1 . .
C35 C34 H34A 110.1 . .
O3 C34 H34B 110.1 . .
C35 C34 H34B 110.1 . .
H34A C34 H34B 108.4 . .
O4 C35 C34 109.03(16) . .
O4 C35 H35A 109.9 . .
C34 C35 H35A 109.9 . .
O4 C35 H35B 109.9 . .
C34 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
C35 O4 C36 111.32(15) . .
C35 O4 K1 118.80(10) . .
C36 O4 K1 120.09(12) . .
O4 C36 H36A 109.5 . .
O4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O5 C37 H37A 109.5 . .
O5 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O5 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C37 O5 C38 111.64(15) . .
C37 O5 K1 115.48(11) . .
C38 O5 K1 116.85(11) . .
O5 C38 C39 108.48(16) . .
O5 C38 H38A 110.0 . .
C39 C38 H38A 110.0 . .
O5 C38 H38B 110.0 . .
C39 C38 H38B 110.0 . .
H38A C38 H38B 108.4 . .
O6 C39 C38 108.53(17) . .
O6 C39 H39A 110.0 . .
C38 C39 H39A 110.0 . .
O6 C39 H39B 110.0 . .
C38 C39 H39B 110.0 . .
H39A C39 H39B 108.4 . .
C39 O6 C40 112.79(16) . .
C39 O6 K1 112.62(11) . .
C40 O6 K1 113.38(12) . .
O6 C40 C41 107.71(17) . .
O6 C40 H40A 110.2 . .
C41 C40 H40A 110.2 . .
O6 C40 H40B 110.2 . .
C41 C40 H40B 110.2 . .
H40A C40 H40B 108.5 . .
O7 C41 C40 108.35(18) . .
O7 C41 H41A 110.0 . .
C40 C41 H41A 110.0 . .
O7 C41 H41B 110.0 . .
C40 C41 H41B 110.0 . .
H41A C41 H41B 108.4 . .
C42 O7 C41 112.74(16) . .
C42 O7 K1 113.98(12) . .
C41 O7 K1 115.73(12) . .
O7 C42 C43 109.27(19) . .
O7 C42 H42A 109.8 . .
C43 C42 H42A 109.8 . .
O7 C42 H42B 109.8 . .
C43 C42 H42B 109.8 . .
H42A C42 H42B 108.3 . .
O8 C43 C42 109.60(19) . .
O8 C43 H43A 109.8 . .
C42 C43 H43A 109.8 . .
O8 C43 H43B 109.8 . .
C42 C43 H43B 109.8 . .
H43A C43 H43B 108.2 . .
C43 O8 C44 111.18(19) . .
C43 O8 K1 115.45(12) . .
C44 O8 K1 117.67(14) . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C50 121.4(3) . .
C46 C45 H45 119.3 . .
C50 C45 H45 119.3 . .
C45 C46 C47 120.5(3) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C48 C47 C46 120.0(3) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 121.5(3) . .
C47 C48 H48 119.2 . .
C49 C48 H48 119.2 . .
C51 C49 C48 122.9(2) 3_756 .
C51 C49 C50 119.3(2) 3_756 .
C48 C49 C50 117.8(2) . .
C51 C50 C45 122.3(2) . .
C51 C50 C49 118.9(2) . .
C45 C50 C49 118.7(2) . .
C50 C51 C49 121.8(2) . 3_756
C50 C51 H51 119.1 . .
C49 C51 H51 119.1 3_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C16 1.9692(19) .
Co1 C3 1.9823(19) .
Co1 C17 2.0067(19) .
Co1 C2 2.0093(19) .
Co1 C1 2.1020(18) .
Co1 C15 2.1067(19) .
Co1 C4 2.1297(19) .
Co1 C18 2.1504(19) .
C1 C2 1.416(3) .
C1 C11 1.460(2) .
C1 H1 0.940(18) .
C2 C3 1.413(3) .
C2 H2 0.938(18) .
C3 C4 1.426(3) .
C3 H3 0.998(18) .
C4 C12 1.459(3) .
C4 H4 0.943(17) .
C5 C6 1.378(3) .
C5 C13 1.412(3) .
C5 H5 0.9500 .
C6 C7 1.393(3) .
C6 H6 0.9500 .
C7 C8 1.376(3) .
C7 H7 0.9500 .
C8 C14 1.415(3) .
C8 H8 0.9500 .
C9 C11 1.371(2) .
C9 C14 1.428(3) .
C9 H9 0.9500 .
C10 C12 1.368(2) .
C10 C13 1.429(3) .
C10 H10 0.9500 .
C11 C12 1.454(2) .
C13 C14 1.429(3) .
C15 C16 1.434(3) .
C15 C25 1.448(2) .
C15 H15 0.928(18) .
C16 C17 1.414(3) .
C16 H16 0.968(18) .
C17 C18 1.427(3) .
C17 H17 0.966(18) .
C18 C26 1.468(2) .
C18 H18 0.958(18) .
C19 C20 1.375(2) .
C19 C27 1.419(2) .
C19 H19 0.9500 .
C20 C21 1.400(3) .
C20 H20 0.9500 .
C21 C22 1.377(3) .
C21 H21 0.9500 .
C22 C28 1.422(2) .
C22 H22 0.9500 .
C23 C25 1.375(2) .
C23 C28 1.422(2) .
C23 H23 0.9500 .
C24 C26 1.380(2) .
C24 C27 1.426(2) .
C24 H24 0.9500 .
C25 C26 1.449(2) .
C27 C28 1.427(2) .
K1 O4 2.7566(14) .
K1 O1 2.7713(14) .
K1 O7 2.7761(14) .
K1 O8 2.8082(15) .
K1 O5 2.8118(14) .
K1 O3 2.8440(14) .
K1 O6 2.8463(14) .
K1 O2 2.8797(13) .
K1 C31 3.477(2) .
C29 O1 1.429(2) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O1 C30 1.418(2) .
C30 C31 1.494(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 O2 1.434(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
O2 C32 1.431(2) .
C32 C33 1.497(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 O3 1.428(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
O3 C34 1.432(2) .
C34 C35 1.501(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 O4 1.426(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
O4 C36 1.427(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 O5 1.424(2) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O5 C38 1.425(2) .
C38 C39 1.496(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 O6 1.426(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
O6 C40 1.431(2) .
C40 C41 1.505(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 O7 1.428(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
O7 C42 1.426(2) .
C42 C43 1.491(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 O8 1.416(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
O8 C44 1.426(3) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.344(4) .
C45 C50 1.427(3) .
C45 H45 0.9500 .
C46 C47 1.418(4) .
C46 H46 0.9500 .
C47 C48 1.361(4) .
C47 H47 0.9500 .
C48 C49 1.429(3) .
C48 H48 0.9500 .
C49 C51 1.390(3) 3_756
C49 C50 1.431(3) .
C50 C51 1.387(3) .
C51 C49 1.390(3) 3_756
C51 H51 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C16 Co1 C1 C2 -128.60(12) . .
C3 Co1 C1 C2 33.63(11) . .
C17 Co1 C1 C2 -89.99(13) . .
C15 Co1 C1 C2 -170.80(11) . .
C4 Co1 C1 C2 74.79(11) . .
C18 Co1 C1 C2 -61.3(3) . .
C16 Co1 C1 C11 111.21(12) . .
C3 Co1 C1 C11 -86.55(13) . .
C17 Co1 C1 C11 149.82(11) . .
C2 Co1 C1 C11 -120.18(17) . .
C15 Co1 C1 C11 69.02(13) . .
C4 Co1 C1 C11 -45.39(12) . .
C18 Co1 C1 C11 178.5(2) . .
C11 C1 C2 C3 32.7(3) . .
Co1 C1 C2 C3 -55.03(15) . .
C11 C1 C2 Co1 87.77(16) . .
C16 Co1 C2 C3 -165.82(11) . .
C17 Co1 C2 C3 -118.12(12) . .
C1 Co1 C2 C3 127.38(16) . .
C15 Co1 C2 C3 143.79(14) . .
C4 Co1 C2 C3 33.00(11) . .
C18 Co1 C2 C3 -72.69(13) . .
C16 Co1 C2 C1 66.80(14) . .
C3 Co1 C2 C1 -127.38(16) . .
C17 Co1 C2 C1 114.50(12) . .
C15 Co1 C2 C1 16.41(19) . .
C4 Co1 C2 C1 -94.38(12) . .
C18 Co1 C2 C1 159.93(11) . .
C1 C2 C3 C4 -3.0(3) . .
Co1 C2 C3 C4 -60.69(15) . .
C1 C2 C3 Co1 57.73(15) . .
C16 Co1 C3 C2 40.9(3) . .
C17 Co1 C3 C2 88.14(13) . .
C1 Co1 C3 C2 -32.70(11) . .
C15 Co1 C3 C2 -126.24(19) . .
C4 Co1 C3 C2 -126.99(16) . .
C18 Co1 C3 C2 128.73(11) . .
C16 Co1 C3 C4 167.9(2) . .
C17 Co1 C3 C4 -144.87(11) . .
C2 Co1 C3 C4 126.99(16) . .
C1 Co1 C3 C4 94.29(12) . .
C15 Co1 C3 C4 0.8(2) . .
C18 Co1 C3 C4 -104.28(11) . .
C2 C3 C4 C12 -30.3(3) . .
Co1 C3 C4 C12 -88.30(16) . .
C2 C3 C4 Co1 58.03(15) . .
C16 Co1 C4 C3 -170.39(18) . .
C17 Co1 C4 C3 77.80(19) . .
C2 Co1 C4 C3 -33.84(11) . .
C1 Co1 C4 C3 -74.84(12) . .
C15 Co1 C4 C3 -179.67(11) . .
C18 Co1 C4 C3 91.95(12) . .
C16 Co1 C4 C12 -52.4(2) . .
C3 Co1 C4 C12 118.01(17) . .
C17 Co1 C4 C12 -164.20(14) . .
C2 Co1 C4 C12 84.17(12) . .
C1 Co1 C4 C12 43.17(12) . .
C15 Co1 C4 C12 -61.66(13) . .
C18 Co1 C4 C12 -150.05(11) . .
C13 C5 C6 C7 0.8(3) . .
C5 C6 C7 C8 -2.6(3) . .
C6 C7 C8 C14 0.9(3) . .
C14 C9 C11 C12 3.7(3) . .
C14 C9 C11 C1 179.71(17) . .
C2 C1 C11 C9 155.71(19) . .
Co1 C1 C11 C9 -135.76(17) . .
C2 C1 C11 C12 -28.1(2) . .
Co1 C1 C11 C12 40.42(17) . .
C13 C10 C12 C11 3.0(3) . .
C13 C10 C12 C4 -174.62(18) . .
C9 C11 C12 C10 -6.6(3) . .
C1 C11 C12 C10 176.97(17) . .
C9 C11 C12 C4 171.28(17) . .
C1 C11 C12 C4 -5.1(2) . .
C3 C4 C12 C10 -148.33(19) . .
Co1 C4 C12 C10 145.09(17) . .
C3 C4 C12 C11 34.0(2) . .
Co1 C4 C12 C11 -32.62(17) . .
C6 C5 C13 C10 -177.81(19) . .
C6 C5 C13 C14 2.7(3) . .
C12 C10 C13 C5 -176.06(18) . .
C12 C10 C13 C14 3.4(3) . .
C7 C8 C14 C9 -174.79(19) . .
C7 C8 C14 C13 2.6(3) . .
C11 C9 C14 C8 -179.81(18) . .
C11 C9 C14 C13 2.8(3) . .
C5 C13 C14 C8 -4.3(3) . .
C10 C13 C14 C8 176.15(17) . .
C5 C13 C14 C9 173.22(17) . .
C10 C13 C14 C9 -6.3(3) . .
C3 Co1 C15 C16 173.96(18) . .
C17 Co1 C15 C16 -34.04(11) . .
C2 Co1 C15 C16 77.07(18) . .
C1 Co1 C15 C16 88.14(12) . .
C4 Co1 C15 C16 174.51(11) . .
C18 Co1 C15 C16 -74.94(12) . .
C16 Co1 C15 C25 118.61(18) . .
C3 Co1 C15 C25 -67.4(2) . .
C17 Co1 C15 C25 84.57(13) . .
C2 Co1 C15 C25 -164.32(13) . .
C1 Co1 C15 C25 -153.26(12) . .
C4 Co1 C15 C25 -66.89(14) . .
C18 Co1 C15 C25 43.67(12) . .
C25 C15 C16 C17 -30.9(3) . .
Co1 C15 C16 C17 58.18(15) . .
C25 C15 C16 Co1 -89.11(17) . .
C3 Co1 C16 C17 61.0(3) . .
C2 Co1 C16 C17 92.50(13) . .
C1 Co1 C16 C17 129.92(11) . .
C15 Co1 C16 C17 -126.64(16) . .
C4 Co1 C16 C17 -139.35(18) . .
C18 Co1 C16 C17 -32.96(11) . .
C3 Co1 C16 C15 -172.3(2) . .
C17 Co1 C16 C15 126.64(16) . .
C2 Co1 C16 C15 -140.86(11) . .
C1 Co1 C16 C15 -103.44(11) . .
C4 Co1 C16 C15 -12.7(2) . .
C18 Co1 C16 C15 93.68(12) . .
C15 C16 C17 C18 -0.4(3) . .
Co1 C16 C17 C18 59.87(15) . .
C15 C16 C17 Co1 -60.31(16) . .
C3 Co1 C17 C16 -159.94(11) . .
C2 Co1 C17 C16 -112.47(12) . .
C1 Co1 C17 C16 -66.48(13) . .
C15 Co1 C17 C16 33.56(11) . .
C4 Co1 C17 C16 147.03(15) . .
C18 Co1 C17 C16 126.59(16) . .
C16 Co1 C17 C18 -126.59(16) . .
C3 Co1 C17 C18 73.47(14) . .
C2 Co1 C17 C18 120.95(11) . .
C1 Co1 C17 C18 166.93(10) . .
C15 Co1 C17 C18 -93.03(12) . .
C4 Co1 C17 C18 20.4(2) . .
C16 C17 C18 C26 32.5(3) . .
Co1 C17 C18 C26 88.28(16) . .
C16 C17 C18 Co1 -55.79(15) . .
C16 Co1 C18 C17 34.27(11) . .
C3 Co1 C18 C17 -126.62(12) . .
C2 Co1 C18 C17 -84.72(14) . .
C1 Co1 C18 C17 -37.6(3) . .
C15 Co1 C18 C17 76.23(12) . .
C4 Co1 C18 C17 -169.77(11) . .
C16 Co1 C18 C26 -84.32(12) . .
C3 Co1 C18 C26 114.80(12) . .
C17 Co1 C18 C26 -118.58(17) . .
C2 Co1 C18 C26 156.70(11) . .
C1 Co1 C18 C26 -156.2(2) . .
C15 Co1 C18 C26 -42.35(12) . .
C4 Co1 C18 C26 71.65(13) . .
C27 C19 C20 C21 -0.7(3) . .
C19 C20 C21 C22 1.1(3) . .
C20 C21 C22 C28 -0.1(3) . .
C28 C23 C25 C15 -177.63(17) . .
C28 C23 C25 C26 -0.4(3) . .
C16 C15 C25 C23 -153.21(19) . .
Co1 C15 C25 C23 139.60(17) . .
C16 C15 C25 C26 29.5(2) . .
Co1 C15 C25 C26 -37.67(18) . .
C27 C24 C26 C25 -0.5(3) . .
C27 C24 C26 C18 175.98(16) . .
C23 C25 C26 C24 1.3(3) . .
C15 C25 C26 C24 178.76(16) . .
C23 C25 C26 C18 -175.49(16) . .
C15 C25 C26 C18 2.0(2) . .
C17 C18 C26 C24 150.27(18) . .
Co1 C18 C26 C24 -142.74(16) . .
C17 C18 C26 C25 -33.1(2) . .
Co1 C18 C26 C25 33.84(17) . .
C20 C19 C27 C24 -179.97(17) . .
C20 C19 C27 C28 -0.7(3) . .
C26 C24 C27 C19 178.10(16) . .
C26 C24 C27 C28 -1.2(3) . .
C21 C22 C28 C23 177.65(18) . .
C21 C22 C28 C27 -1.2(3) . .
C25 C23 C28 C22 179.91(18) . .
C25 C23 C28 C27 -1.2(3) . .
C19 C27 C28 C22 1.6(3) . .
C24 C27 C28 C22 -179.07(16) . .
C19 C27 C28 C23 -177.31(16) . .
C24 C27 C28 C23 2.0(3) . .
O4 K1 O1 C30 -80.8(4) . .
O7 K1 O1 C30 157.27(14) . .
O8 K1 O1 C30 97.00(14) . .
O5 K1 O1 C30 -83.08(14) . .
O3 K1 O1 C30 -0.32(15) . .
O6 K1 O1 C30 -142.68(14) . .
O2 K1 O1 C30 6.71(13) . .
C31 K1 O1 C30 -14.14(13) . .
O4 K1 O1 C29 136.0(3) . .
O7 K1 O1 C29 14.09(15) . .
O8 K1 O1 C29 -46.18(15) . .
O5 K1 O1 C29 133.73(15) . .
O3 K1 O1 C29 -143.51(14) . .
O6 K1 O1 C29 74.13(15) . .
O2 K1 O1 C29 -136.47(16) . .
C31 K1 O1 C29 -157.33(17) . .
C29 O1 C30 C31 170.01(17) . .
K1 O1 C30 C31 24.3(2) . .
O1 C30 C31 O2 -66.0(2) . .
O1 C30 C31 K1 -16.83(14) . .
O4 K1 C31 O2 -58.70(13) . .
O1 K1 C31 O2 129.86(13) . .
O7 K1 C31 O2 119.07(10) . .
O8 K1 C31 O2 54.52(11) . .
O5 K1 C31 O2 -126.47(11) . .
O3 K1 C31 O2 -37.73(10) . .
O6 K1 C31 O2 -170.11(10) . .
O4 K1 C31 C30 -176.73(11) . .
O1 K1 C31 C30 11.83(11) . .
O7 K1 C31 C30 1.04(14) . .
O8 K1 C31 C30 -63.50(12) . .
O5 K1 C31 C30 115.50(12) . .
O3 K1 C31 C30 -155.76(12) . .
O6 K1 C31 C30 71.86(12) . .
O2 K1 C31 C30 -118.03(17) . .
C30 C31 O2 C32 -166.78(16) . .
K1 C31 O2 C32 124.71(14) . .
C30 C31 O2 K1 68.51(16) . .
O4 K1 O2 C32 12.44(13) . .
O1 K1 O2 C32 -159.91(12) . .
O7 K1 O2 C32 155.89(11) . .
O8 K1 O2 C32 108.75(12) . .
O5 K1 O2 C32 -72.46(11) . .
O3 K1 O2 C32 12.88(11) . .
O6 K1 O2 C32 -109.35(12) . .
C31 K1 O2 C32 -122.95(17) . .
O4 K1 O2 C31 135.39(11) . .
O1 K1 O2 C31 -36.96(11) . .
O7 K1 O2 C31 -81.16(12) . .
O8 K1 O2 C31 -128.29(11) . .
O5 K1 O2 C31 50.49(11) . .
O3 K1 O2 C31 135.84(12) . .
O6 K1 O2 C31 13.60(13) . .
C31 O2 C32 C33 -162.39(15) . .
K1 O2 C32 C33 -45.31(17) . .
O2 C32 C33 O3 66.3(2) . .
C32 C33 O3 C34 179.16(16) . .
C32 C33 O3 K1 -55.01(17) . .
O4 K1 O3 C33 -157.70(13) . .
O1 K1 O3 C33 29.89(13) . .
O7 K1 O3 C33 -104.25(13) . .
O8 K1 O3 C33 -65.15(12) . .
O5 K1 O3 C33 113.71(12) . .
O6 K1 O3 C33 152.35(11) . .
O2 K1 O3 C33 22.74(11) . .
C31 K1 O3 C33 39.50(12) . .
O4 K1 O3 C34 -29.55(11) . .
O1 K1 O3 C34 158.05(11) . .
O7 K1 O3 C34 23.90(15) . .
O8 K1 O3 C34 63.01(11) . .
O5 K1 O3 C34 -118.13(11) . .
O6 K1 O3 C34 -79.49(12) . .
O2 K1 O3 C34 150.90(12) . .
C31 K1 O3 C34 167.66(12) . .
C33 O3 C34 C35 -170.56(16) . .
K1 O3 C34 C35 60.46(17) . .
O3 C34 C35 O4 -64.7(2) . .
C34 C35 O4 C36 -178.97(16) . .
C34 C35 O4 K1 35.05(19) . .
O1 K1 O4 C35 80.5(4) . .
O7 K1 O4 C35 -158.25(12) . .
O8 K1 O4 C35 -97.31(13) . .
O5 K1 O4 C35 82.77(13) . .
O3 K1 O4 C35 -3.71(12) . .
O6 K1 O4 C35 142.58(13) . .
O2 K1 O4 C35 -3.27(14) . .
C31 K1 O4 C35 19.96(15) . .
O1 K1 O4 C36 -62.5(4) . .
O7 K1 O4 C36 58.79(14) . .
O8 K1 O4 C36 119.73(14) . .
O5 K1 O4 C36 -60.19(14) . .
O3 K1 O4 C36 -146.67(15) . .
O6 K1 O4 C36 -0.38(14) . .
O2 K1 O4 C36 -146.23(13) . .
C31 K1 O4 C36 -123.00(14) . .
O4 K1 O5 C37 -58.88(13) . .
O1 K1 O5 C37 120.86(13) . .
O7 K1 O5 C37 -156.52(12) . .
O8 K1 O5 C37 124.4(18) . .
O3 K1 O5 C37 1.59(13) . .
O6 K1 O5 C37 -146.84(14) . .
O2 K1 O5 C37 60.44(13) . .
C31 K1 O5 C37 79.37(13) . .
O4 K1 O5 C38 75.48(13) . .
O1 K1 O5 C38 -104.79(13) . .
O7 K1 O5 C38 -22.16(14) . .
O8 K1 O5 C38 -101.2(19) . .
O3 K1 O5 C38 135.95(13) . .
O6 K1 O5 C38 -12.49(12) . .
O2 K1 O5 C38 -165.21(13) . .
C31 K1 O5 C38 -146.28(13) . .
C37 O5 C38 C39 -179.66(17) . .
K1 O5 C38 C39 44.33(19) . .
O5 C38 C39 O6 -65.9(2) . .
C38 C39 O6 C40 -175.69(17) . .
C38 C39 O6 K1 54.42(19) . .
O4 K1 O6 C39 -110.34(13) . .
O1 K1 O6 C39 63.75(13) . .
O7 K1 O6 C39 147.82(14) . .
O8 K1 O6 C39 155.99(13) . .
O5 K1 O6 C39 -22.45(12) . .
O3 K1 O6 C39 -68.56(14) . .
O2 K1 O6 C39 21.58(16) . .
C31 K1 O6 C39 27.61(14) . .
O4 K1 O6 C40 120.07(14) . .
O1 K1 O6 C40 -65.84(14) . .
O7 K1 O6 C40 18.23(13) . .
O8 K1 O6 C40 26.40(15) . .
O5 K1 O6 C40 -152.04(15) . .
O3 K1 O6 C40 161.85(13) . .
O2 K1 O6 C40 -108.01(14) . .
C31 K1 O6 C40 -101.98(14) . .
C39 O6 C40 C41 -179.60(19) . .
K1 O6 C40 C41 -50.1(2) . .
O6 C40 C41 O7 66.8(2) . .
C40 C41 O7 C42 176.00(18) . .
C40 C41 O7 K1 -50.3(2) . .
O4 K1 O7 C42 69.80(15) . .
O1 K1 O7 C42 -115.94(15) . .
O8 K1 O7 C42 -21.18(14) . .
O5 K1 O7 C42 160.35(14) . .
O3 K1 O7 C42 24.93(19) . .
O6 K1 O7 C42 150.72(16) . .
O2 K1 O7 C42 -78.47(16) . .
C31 K1 O7 C42 -108.58(15) . .
O4 K1 O7 C41 -63.36(14) . .
O1 K1 O7 C41 110.91(14) . .
O8 K1 O7 C41 -154.34(15) . .
O5 K1 O7 C41 27.19(15) . .
O3 K1 O7 C41 -108.22(15) . .
O6 K1 O7 C41 17.57(13) . .
O2 K1 O7 C41 148.37(13) . .
C31 K1 O7 C41 118.26(14) . .
C41 O7 C42 C43 -173.34(18) . .
K1 O7 C42 C43 52.1(2) . .
O7 C42 C43 O8 -63.7(2) . .
C42 C43 O8 C44 -179.4(2) . .
C42 C43 O8 K1 43.2(2) . .
O4 K1 O8 C43 -109.32(15) . .
O1 K1 O8 C43 70.93(15) . .
O7 K1 O8 C43 -12.44(14) . .
O5 K1 O8 C43 67.4(19) . .
O3 K1 O8 C43 -169.90(14) . .
O6 K1 O8 C43 -20.58(16) . .
O2 K1 O8 C43 131.32(14) . .
C31 K1 O8 C43 112.15(14) . .
O4 K1 O8 C44 116.13(18) . .
O1 K1 O8 C44 -63.61(18) . .
O7 K1 O8 C44 -146.98(19) . .
O5 K1 O8 C44 -67.2(19) . .
O3 K1 O8 C44 55.55(18) . .
O6 K1 O8 C44 -155.12(17) . .
O2 K1 O8 C44 -3.22(18) . .
C31 K1 O8 C44 -22.39(18) . .
C50 C45 C46 C47 1.5(4) . .
C45 C46 C47 C48 -1.2(5) . .
C46 C47 C48 C49 -0.4(5) . .
C47 C48 C49 C51 -178.6(3) . 3_756
C47 C48 C49 C50 1.6(4) . .
C46 C45 C50 C51 178.7(3) . .
C46 C45 C50 C49 -0.2(4) . .
C51 C49 C50 C51 -0.1(3) 3_756 .
C48 C49 C50 C51 179.7(2) . .
C51 C49 C50 C45 178.9(2) 3_756 .
C48 C49 C50 C45 -1.3(3) . .
C45 C50 C51 C49 -178.8(2) . 3_756
C49 C50 C51 C49 0.1(4) . 3_756
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139137685
