#------------------------------------------------------------------------------
#$Date: 2021-06-15 12:16:29 +0300 (Tue, 15 Jun 2021) $
#$Revision: 266476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563505.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_1563505
loop_
_publ_author_name
'Dobrohotova, Zn.V.'
'Sidorov, A.A.'
'Kiskin, M.A.'
'Aleksandrov, G.G.'
'Gavrichev, K.S.'
'Tyurin, A.V.'
'Emelina, A.L.'
'Bykov, M.A.'
'Bogomyakov, A.S.'
'Malkerova, I.P.'
'Alihanian, A.S.'
'Novotortsev, V.M.'
'Eremenko, I.L.'
_publ_section_title
;
 Synthesis, structure, solid-state thermolysis, and thermodynamic
 properties of new heterometallic complex Li2Co2(Piv)6(NEt3)2
;
_journal_issue                   10
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2475
_journal_page_last               2482
_journal_paper_doi               10.1016/j.jssc.2010.08.007
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C42 H84 Co2 Li2 N2 O12'
_chemical_formula_weight         940.85
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.4220(10)
_cell_angle_beta                 94.1020(10)
_cell_angle_gamma                117.8040(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9667(5)
_cell_length_b                   12.7779(6)
_cell_length_c                   20.4113(12)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.12
_cell_volume                     2626.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26814
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.8475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX 2'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         12509
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1089P)²+3.5285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                10189
_reflns_number_total             12509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2475.cif
_cod_data_source_block           co4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.87177(4) 0.29393(4) 0.06105(2) 0.02360(13) Uani 1 1 d U . .
Li1 Li 0.5629(5) 0.1188(5) -0.0007(3) 0.0290(12) Uani 1 1 d . . .
N1 N 1.0739(3) 0.4102(2) 0.12218(14) 0.0245(5) Uani 1 1 d D . .
O1 O 0.8910(3) 0.2495(3) -0.02932(14) 0.0382(6) Uani 1 1 d U . .
O2 O 0.6759(3) 0.1587(3) -0.05401(17) 0.0440(7) Uani 1 1 d U . .
O3 O 0.8292(2) 0.1537(2) 0.10147(13) 0.0301(5) Uani 1 1 d U . .
O4 O 0.6153(2) 0.0170(2) 0.04950(14) 0.0303(5) Uani 1 1 d . . .
O5 O 0.8096(2) 0.4054(2) 0.08340(14) 0.0322(5) Uani 1 1 d . . .
O6 O 0.5967(3) 0.2634(2) 0.05814(16) 0.0412(7) Uani 1 1 d . . .
C1 C 0.7753(4) 0.1724(3) -0.06855(18) 0.0331(7) Uani 1 1 d DU A .
C2 C 0.7583(5) 0.0885(4) -0.1346(2) 0.0517(8) Uani 1 1 d DU . .
C3 C 0.8832(9) 0.0927(11) -0.1397(6) 0.0600(15) Uani 0.467(6) 1 d PDU A 3
H3A H 0.9152 0.0792 -0.0987 0.090 Uiso 0.467(6) 1 calc PR A 3
H3B H 0.9461 0.1740 -0.1431 0.090 Uiso 0.467(6) 1 calc PR A 3
H3C H 0.8709 0.0277 -0.1809 0.090 Uiso 0.467(6) 1 calc PR A 3
C4 C 0.6614(11) -0.0445(8) -0.1310(6) 0.0605(15) Uani 0.467(6) 1 d PDU A 3
H4A H 0.6998 -0.0626 -0.0942 0.091 Uiso 0.467(6) 1 calc PR A 3
H4B H 0.6428 -0.1062 -0.1751 0.091 Uiso 0.467(6) 1 calc PR A 3
H4C H 0.5809 -0.0476 -0.1215 0.091 Uiso 0.467(6) 1 calc PR A 3
C5 C 0.6887(13) 0.1076(12) -0.1958(5) 0.0590(15) Uani 0.467(6) 1 d PDU A 3
H5A H 0.7442 0.1901 -0.2002 0.088 Uiso 0.467(6) 1 calc PR A 3
H5B H 0.6067 0.1004 -0.1863 0.088 Uiso 0.467(6) 1 calc PR A 3
H5C H 0.6720 0.0441 -0.2387 0.088 Uiso 0.467(6) 1 calc PR A 3
C3A C 0.7788(11) -0.0087(8) -0.1101(5) 0.0573(14) Uani 0.533(6) 1 d PDU A 4
H3AA H 0.8328 0.0303 -0.0636 0.086 Uiso 0.533(6) 1 calc PR A 4
H3AB H 0.8217 -0.0404 -0.1416 0.086 Uiso 0.533(6) 1 calc PR A 4
H3AC H 0.6950 -0.0774 -0.1097 0.086 Uiso 0.533(6) 1 calc PR A 4
C4A C 0.8870(9) 0.1664(9) -0.1561(5) 0.0616(14) Uani 0.533(6) 1 d PDU A 4
H4AA H 0.9594 0.1750 -0.1252 0.092 Uiso 0.533(6) 1 calc PR A 4
H4AB H 0.8989 0.2487 -0.1532 0.092 Uiso 0.533(6) 1 calc PR A 4
H4AC H 0.8837 0.1243 -0.2036 0.092 Uiso 0.533(6) 1 calc PR A 4
C5A C 0.6387(10) 0.0484(11) -0.1887(5) 0.0615(14) Uani 0.533(6) 1 d PDU A 4
H5AA H 0.5650 -0.0253 -0.1836 0.092 Uiso 0.533(6) 1 calc PR A 4
H5AB H 0.6559 0.0292 -0.2349 0.092 Uiso 0.533(6) 1 calc PR A 4
H5AC H 0.6188 0.1159 -0.1821 0.092 Uiso 0.533(6) 1 calc PR A 4
C6 C 0.7266(3) 0.0490(3) 0.0889(2) 0.0305(6) Uani 1 1 d DU . .
C7 C 0.7481(4) -0.0396(4) 0.1255(3) 0.0490(7) Uani 1 1 d DU . .
C8 C 0.6212(4) -0.1518(4) 0.1212(3) 0.0500(9) Uani 1 1 d DU . .
H8A H 0.6364 -0.2056 0.1434 0.075 Uiso 1 1 calc R . .
H8B H 0.5785 -0.1975 0.0728 0.075 Uiso 1 1 calc R . .
H8C H 0.5659 -0.1254 0.1447 0.075 Uiso 1 1 calc R . .
C9 C 0.8336(7) 0.0214(6) 0.1970(3) 0.0886(15) Uani 1 1 d DU . .
H9A H 0.8411 -0.0413 0.2139 0.133 Uiso 1 1 calc R . .
H9B H 0.7954 0.0599 0.2281 0.133 Uiso 1 1 calc R . .
H9C H 0.9195 0.0850 0.1951 0.133 Uiso 1 1 calc R . .
C10 C 0.8250(6) -0.0824(6) 0.0867(4) 0.0743(12) Uani 1 1 d DU . .
H10A H 0.8405 -0.1376 0.1074 0.111 Uiso 1 1 calc R . .
H10B H 0.9078 -0.0108 0.0879 0.111 Uiso 1 1 calc R . .
H10C H 0.7781 -0.1274 0.0388 0.111 Uiso 1 1 calc R . .
C11 C 0.6896(3) 0.3692(3) 0.08177(18) 0.0288(7) Uani 1 1 d DU . .
C12 C 0.6657(4) 0.4713(4) 0.1108(2) 0.0393(8) Uani 1 1 d DU . .
C13 C 0.7700(5) 0.5508(5) 0.1790(3) 0.0657(15) Uani 1 1 d DU . .
H13A H 0.7589 0.4998 0.2098 0.099 Uiso 1 1 calc R . .
H13B H 0.7601 0.6218 0.2015 0.099 Uiso 1 1 calc R . .
H13C H 0.8563 0.5808 0.1685 0.099 Uiso 1 1 calc R . .
C14 C 0.5275(5) 0.4162(5) 0.1183(3) 0.0694(15) Uani 1 1 d DU . .
H14A H 0.4704 0.3694 0.0727 0.104 Uiso 1 1 calc R . .
H14B H 0.5108 0.4827 0.1404 0.104 Uiso 1 1 calc R . .
H14C H 0.5113 0.3604 0.1467 0.104 Uiso 1 1 calc R . .
C15 C 0.6788(7) 0.5489(5) 0.0587(3) 0.0662(13) Uani 1 1 d DU . .
H15A H 0.6122 0.4961 0.0165 0.099 Uiso 1 1 calc R . .
H15B H 0.7644 0.5791 0.0473 0.099 Uiso 1 1 calc R . .
H15C H 0.6677 0.6197 0.0800 0.099 Uiso 1 1 calc R . .
C16 C 1.1410(3) 0.3414(3) 0.14105(19) 0.0301(7) Uani 1 1 d D . .
H16A H 1.2301 0.4017 0.1676 0.036 Uiso 1 1 calc R . .
H16B H 1.0934 0.2902 0.1699 0.036 Uiso 1 1 calc R . .
C17 C 1.1443(4) 0.2637(4) 0.0788(2) 0.0415(9) Uani 1 1 d D . .
H17A H 1.1874 0.2193 0.0902 0.062 Uiso 1 1 calc R . .
H17B H 1.1917 0.3150 0.0505 0.062 Uiso 1 1 calc R . .
H17C H 1.0558 0.2037 0.0531 0.062 Uiso 1 1 calc R . .
C18 C 1.1341(3) 0.4931(3) 0.07904(19) 0.0299(7) Uani 1 1 d D . .
H18A H 1.0899 0.5414 0.0764 0.036 Uiso 1 1 calc R . .
H18B H 1.1214 0.4415 0.0317 0.036 Uiso 1 1 calc R . .
C19 C 1.2828(4) 0.5853(4) 0.1083(2) 0.0417(9) Uani 1 1 d D . .
H19A H 1.3176 0.6372 0.0781 0.063 Uiso 1 1 calc R . .
H19B H 1.3273 0.5380 0.1103 0.063 Uiso 1 1 calc R . .
H19C H 1.2959 0.6381 0.1547 0.063 Uiso 1 1 calc R . .
C20 C 1.0817(4) 0.4846(3) 0.18681(18) 0.0344(8) Uani 1 1 d D . .
H20A H 1.0536 0.5438 0.1803 0.041 Uiso 1 1 calc R . .
H20B H 1.1726 0.5332 0.2123 0.041 Uiso 1 1 calc R . .
C21 C 0.9993(4) 0.4086(4) 0.2285(2) 0.0410(9) Uani 1 1 d D . .
H21A H 1.0073 0.4636 0.2732 0.062 Uiso 1 1 calc R . .
H21B H 1.0278 0.3509 0.2358 0.062 Uiso 1 1 calc R . .
H21C H 0.9089 0.3617 0.2039 0.062 Uiso 1 1 calc R . .
Co2 Co 0.39275(4) 0.24350(4) 0.44612(2) 0.02540(14) Uani 1 1 d . . .
Li2 Li 0.5535(6) 0.1192(5) 0.5053(3) 0.0275(11) Uani 1 1 d . . .
N2 N 0.2790(3) 0.3099(2) 0.38970(14) 0.0244(5) Uani 1 1 d D . .
O7 O 0.3779(3) 0.2830(3) 0.53866(14) 0.0393(6) Uani 1 1 d . . .
O8 O 0.5072(3) 0.2062(3) 0.56169(18) 0.0502(8) Uani 1 1 d . . .
O9 O 0.2746(2) 0.0671(2) 0.40534(14) 0.0320(5) Uani 1 1 d . . .
O10 O 0.3780(2) -0.0245(2) 0.45219(14) 0.0318(5) Uani 1 1 d . . .
O11 O 0.5499(2) 0.3237(2) 0.41728(15) 0.0353(6) Uani 1 1 d . . .
O12 O 0.6391(3) 0.2119(3) 0.44844(16) 0.0417(7) Uani 1 1 d . . .
C26 C 0.4332(4) 0.2393(4) 0.57761(19) 0.0344(7) Uani 1 1 d DU B .
C27 C 0.4022(4) 0.2236(4) 0.6451(2) 0.0505(8) Uani 1 1 d DU . .
C28 C 0.2645(7) 0.1152(8) 0.6272(4) 0.0645(16) Uani 0.647(6) 1 d PDU B 1
H28A H 0.2085 0.1321 0.5992 0.097 Uiso 0.647(6) 1 calc PR B 1
H28B H 0.2337 0.1043 0.6696 0.097 Uiso 0.647(6) 1 calc PR B 1
H28C H 0.2627 0.0394 0.6011 0.097 Uiso 0.647(6) 1 calc PR B 1
C29 C 0.4250(10) 0.3460(7) 0.6873(4) 0.0675(16) Uani 0.647(6) 1 d PDU B 1
H29A H 0.3721 0.3708 0.6632 0.101 Uiso 0.647(6) 1 calc PR B 1
H29B H 0.5165 0.4079 0.6948 0.101 Uiso 0.647(6) 1 calc PR B 1
H29C H 0.4014 0.3398 0.7318 0.101 Uiso 0.647(6) 1 calc PR B 1
C30 C 0.4919(8) 0.1933(8) 0.6894(4) 0.0590(15) Uani 0.647(6) 1 d PDU B 1
H30A H 0.5659 0.2709 0.7190 0.089 Uiso 0.647(6) 1 calc PR B 1
H30B H 0.5227 0.1462 0.6584 0.089 Uiso 0.647(6) 1 calc PR B 1
H30C H 0.4422 0.1440 0.7179 0.089 Uiso 0.647(6) 1 calc PR B 1
C28A C 0.5224(11) 0.2917(14) 0.7031(6) 0.0569(19) Uani 0.353(6) 1 d PDU B 2
H28D H 0.5530 0.3810 0.7164 0.085 Uiso 0.353(6) 1 calc PR B 2
H28E H 0.5903 0.2765 0.6872 0.085 Uiso 0.353(6) 1 calc PR B 2
H28F H 0.5008 0.2614 0.7429 0.085 Uiso 0.353(6) 1 calc PR B 2
C29A C 0.3669(16) 0.0906(10) 0.6465(8) 0.0625(19) Uani 0.353(6) 1 d PDU B 2
H29D H 0.2877 0.0296 0.6121 0.094 Uiso 0.353(6) 1 calc PR B 2
H29E H 0.3531 0.0830 0.6923 0.094 Uiso 0.353(6) 1 calc PR B 2
H29F H 0.4376 0.0753 0.6360 0.094 Uiso 0.353(6) 1 calc PR B 2
C30A C 0.3329(14) 0.3002(13) 0.6601(7) 0.0557(19) Uani 0.353(6) 1 d PDU B 2
H30D H 0.2940 0.3013 0.6165 0.084 Uiso 0.353(6) 1 calc PR B 2
H30E H 0.3957 0.3853 0.6880 0.084 Uiso 0.353(6) 1 calc PR B 2
H30F H 0.2653 0.2626 0.6852 0.084 Uiso 0.353(6) 1 calc PR B 2
C31 C 0.2779(3) -0.0268(3) 0.41708(17) 0.0259(6) Uani 1 1 d DU . .
C32 C 0.1449(3) -0.1482(3) 0.38738(19) 0.0326(7) Uani 1 1 d DU . .
C33 C 0.1676(5) -0.2518(4) 0.3598(4) 0.0716(16) Uani 1 1 d DU . .
H33A H 0.2270 -0.2528 0.3949 0.107 Uiso 1 1 calc R . .
H33B H 0.2055 -0.2417 0.3191 0.107 Uiso 1 1 calc R . .
H33C H 0.0854 -0.3301 0.3468 0.107 Uiso 1 1 calc R . .
C34 C 0.0464(4) -0.1399(4) 0.3330(3) 0.0530(11) Uani 1 1 d D . .
H34A H -0.0344 -0.2196 0.3167 0.079 Uiso 1 1 calc R . .
H34B H 0.0856 -0.1206 0.2937 0.079 Uiso 1 1 calc R . .
H34C H 0.0284 -0.0745 0.3555 0.079 Uiso 1 1 calc R . .
C35 C 0.0892(5) -0.1731(5) 0.4489(3) 0.0639(14) Uani 1 1 d DU . .
H35A H 0.1497 -0.1784 0.4812 0.096 Uiso 1 1 calc R . .
H35B H 0.0072 -0.2517 0.4344 0.096 Uiso 1 1 calc R . .
H35C H 0.0742 -0.1057 0.4716 0.096 Uiso 1 1 calc R . .
C36 C 0.6331(4) 0.2872(4) 0.4185(2) 0.0377(7) Uani 1 1 d DU C .
C37 C 0.7318(4) 0.3441(4) 0.3783(3) 0.0550(8) Uani 1 1 d DU . .
C38 C 0.8295(8) 0.2979(9) 0.3869(5) 0.0603(15) Uani 0.615(6) 1 d PDU C 5
H38A H 0.7961 0.2158 0.3537 0.090 Uiso 0.615(6) 1 calc PR C 5
H38B H 0.8415 0.2926 0.4338 0.090 Uiso 0.615(6) 1 calc PR C 5
H38C H 0.9124 0.3562 0.3788 0.090 Uiso 0.615(6) 1 calc PR C 5
C39 C 0.6501(8) 0.2889(9) 0.3021(4) 0.0696(17) Uani 0.615(6) 1 d PDU C 5
H39A H 0.5578 0.2453 0.3027 0.104 Uiso 0.615(6) 1 calc PR C 5
H39B H 0.6727 0.2307 0.2745 0.104 Uiso 0.615(6) 1 calc PR C 5
H39C H 0.6690 0.3565 0.2820 0.104 Uiso 0.615(6) 1 calc PR C 5
C40 C 0.7959(9) 0.4795(7) 0.3954(5) 0.0671(17) Uani 0.615(6) 1 d PDU C 5
H40A H 0.7443 0.5026 0.3688 0.101 Uiso 0.615(6) 1 calc PR C 5
H40B H 0.8818 0.5111 0.3842 0.101 Uiso 0.615(6) 1 calc PR C 5
H40C H 0.8045 0.5154 0.4447 0.101 Uiso 0.615(6) 1 calc PR C 5
C38A C 0.8660(10) 0.4176(14) 0.4315(6) 0.0634(19) Uani 0.385(6) 1 d PDU C 6
H38D H 0.8508 0.4235 0.4784 0.095 Uiso 0.385(6) 1 calc PR C 6
H38E H 0.9158 0.5011 0.4272 0.095 Uiso 0.385(6) 1 calc PR C 6
H38F H 0.9145 0.3736 0.4218 0.095 Uiso 0.385(6) 1 calc PR C 6
C39A C 0.7474(14) 0.2397(11) 0.3388(8) 0.0678(19) Uani 0.385(6) 1 d PDU C 6
H39D H 0.6700 0.1819 0.3025 0.102 Uiso 0.385(6) 1 calc PR C 6
H39E H 0.7595 0.1962 0.3699 0.102 Uiso 0.385(6) 1 calc PR C 6
H39F H 0.8229 0.2724 0.3178 0.102 Uiso 0.385(6) 1 calc PR C 6
C40A C 0.7280(14) 0.4553(12) 0.3610(8) 0.0572(18) Uani 0.385(6) 1 d PDU C 6
H40D H 0.6492 0.4241 0.3268 0.086 Uiso 0.385(6) 1 calc PR C 6
H40E H 0.8038 0.5000 0.3423 0.086 Uiso 0.385(6) 1 calc PR C 6
H40F H 0.7287 0.5117 0.4030 0.086 Uiso 0.385(6) 1 calc PR C 6
C41 C 0.3179(4) 0.3360(4) 0.32698(18) 0.0365(8) Uani 1 1 d D . .
H41A H 0.4115 0.3965 0.3369 0.044 Uiso 1 1 calc R . .
H41B H 0.2706 0.3727 0.3087 0.044 Uiso 1 1 calc R . .
C42 C 0.2898(5) 0.2208(5) 0.2758(2) 0.0543(12) Uani 1 1 d D . .
H42A H 0.3156 0.2383 0.2333 0.081 Uiso 1 1 calc R . .
H42B H 0.1970 0.1614 0.2659 0.081 Uiso 1 1 calc R . .
H42C H 0.3379 0.1854 0.2938 0.081 Uiso 1 1 calc R . .
C43 C 0.3178(3) 0.4295(3) 0.43583(18) 0.0294(7) Uani 1 1 d D . .
H43A H 0.4119 0.4837 0.4413 0.035 Uiso 1 1 calc R . .
H43B H 0.3007 0.4210 0.4816 0.035 Uiso 1 1 calc R . .
C44 C 0.2445(4) 0.4935(4) 0.4098(2) 0.0405(9) Uani 1 1 d D . .
H44A H 0.2744 0.5749 0.4431 0.061 Uiso 1 1 calc R . .
H44B H 0.1513 0.4412 0.4053 0.061 Uiso 1 1 calc R . .
H44C H 0.2625 0.5040 0.3650 0.061 Uiso 1 1 calc R . .
C45 C 0.1347(3) 0.2223(3) 0.36980(19) 0.0323(7) Uani 1 1 d D . .
H45A H 0.0926 0.2596 0.3475 0.039 Uiso 1 1 calc R . .
H45B H 0.1161 0.1436 0.3362 0.039 Uiso 1 1 calc R . .
C46 C 0.0815(4) 0.1964(4) 0.4307(3) 0.0474(10) Uani 1 1 d D . .
H46A H -0.0120 0.1396 0.4166 0.071 Uiso 1 1 calc R . .
H46B H 0.0988 0.2741 0.4637 0.071 Uiso 1 1 calc R . .
H46C H 0.1222 0.1582 0.4523 0.071 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'
Li Li -0.0003 0.0001 '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 0.0060 '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
O1 Co1 O5 117.34(13) . .
O1 Co1 O3 110.36(12) . .
O5 Co1 O3 123.82(11) . .
O1 Co1 N1 104.03(11) . .
O5 Co1 N1 100.84(10) . .
O3 Co1 N1 94.53(10) . .
O1 Co1 Li1 86.08(14) . .
O5 Co1 Li1 77.00(13) . .
O3 Co1 Li1 78.46(13) . .
N1 Co1 Li1 169.32(13) . .
O2 Li1 O6 105.4(3) . .
O2 Li1 O4 114.8(3) . 2_655
O6 Li1 O4 123.4(3) . 2_655
O2 Li1 O4 101.8(3) . .
O6 Li1 O4 111.3(3) . .
O4 Li1 O4 97.8(3) 2_655 .
O2 Li1 Li1 118.1(4) . 2_655
O6 Li1 Li1 133.8(4) . 2_655
O4 Li1 Li1 50.60(19) 2_655 2_655
O4 Li1 Li1 47.2(2) . 2_655
O2 Li1 Co1 57.68(19) . .
O6 Li1 Co1 69.79(19) . .
O4 Li1 Co1 166.8(3) 2_655 .
O4 Li1 Co1 74.68(18) . .
Li1 Li1 Co1 121.0(3) 2_655 .
C20 N1 C18 108.0(3) . .
C20 N1 C16 102.5(3) . .
C18 N1 C16 117.0(3) . .
C20 N1 Co1 112.1(2) . .
C18 N1 Co1 100.55(19) . .
C16 N1 Co1 116.77(19) . .
C1 O1 Co1 108.0(2) . .
C1 O2 Li1 150.9(4) . .
C6 O3 Co1 130.9(2) . .
C6 O4 Li1 146.9(3) . 2_655
C6 O4 Li1 130.7(3) . .
Li1 O4 Li1 82.2(3) 2_655 .
C11 O5 Co1 122.5(2) . .
C11 O6 Li1 137.1(3) . .
O2 C1 O1 126.0(3) . .
O2 C1 C2 113.0(4) . .
O1 C1 C2 120.9(4) . .
C1 C2 C3 108.1(5) . .
C1 C2 C5A 115.9(5) . .
C3 C2 C5A 132.9(7) . .
C1 C2 C3A 99.8(4) . .
C3 C2 C3A 63.7(7) . .
C5A C2 C3A 121.0(7) . .
C1 C2 C4A 100.8(5) . .
C3 C2 C4A 40.4(6) . .
C5A C2 C4A 112.5(7) . .
C3A C2 C4A 104.1(7) . .
C1 C2 C4 105.1(5) . .
C3 C2 C4 107.0(7) . .
C5A C2 C4 77.4(7) . .
C3A C2 C4 47.7(6) . .
C4A C2 C4 144.2(7) . .
C1 C2 C5 112.2(5) . .
C3 C2 C5 118.0(7) . .
C5A C2 C5 28.5(5) . .
C3A C2 C5 143.8(6) . .
C4A C2 C5 86.6(7) . .
C4 C2 C5 105.5(7) . .
O3 C6 O4 124.1(3) . .
O3 C6 C7 111.8(3) . .
O4 C6 C7 124.1(3) . .
C10 C7 C8 107.8(4) . .
C10 C7 C9 101.0(5) . .
C8 C7 C9 113.1(4) . .
C10 C7 C6 106.7(4) . .
C8 C7 C6 110.6(3) . .
C9 C7 C6 116.6(4) . .
O6 C11 O5 128.3(3) . .
O6 C11 C12 118.7(3) . .
O5 C11 C12 113.0(3) . .
C11 C12 C14 108.0(4) . .
C11 C12 C13 104.8(3) . .
C14 C12 C13 116.1(4) . .
C11 C12 C15 110.5(3) . .
C14 C12 C15 105.6(4) . .
C13 C12 C15 111.8(4) . .
C17 C16 N1 108.7(3) . .
N1 C18 C19 112.7(3) . .
N1 C20 C21 111.9(3) . .
O7 Co2 O11 122.82(13) . .
O7 Co2 O9 106.65(12) . .
O11 Co2 O9 120.90(12) . .
O7 Co2 N2 106.00(11) . .
O11 Co2 N2 98.25(11) . .
O9 Co2 N2 96.97(10) . .
O8 Li2 O12 107.5(3) . .
O8 Li2 O10 100.1(3) . .
O12 Li2 O10 110.5(3) . .
O8 Li2 O10 114.7(3) . 2_656
O12 Li2 O10 122.2(3) . 2_656
O10 Li2 O10 99.2(2) . 2_656
O8 Li2 Li2 117.3(4) . 2_656
O12 Li2 Li2 133.0(4) . 2_656
O10 Li2 Li2 50.0(2) . 2_656
O10 Li2 Li2 49.2(2) 2_656 2_656
C43 N2 C41 103.7(3) . .
C43 N2 C45 114.6(3) . .
C41 N2 C45 105.6(3) . .
C43 N2 Co2 102.8(2) . .
C41 N2 Co2 115.2(2) . .
C45 N2 Co2 114.7(2) . .
C26 O7 Co2 112.3(2) . .
C26 O8 Li2 152.2(4) . .
C31 O9 Co2 130.2(2) . .
C31 O10 Li2 131.1(3) . .
C31 O10 Li2 147.6(3) . 2_656
Li2 O10 Li2 80.8(2) . 2_656
C36 O11 Co2 121.9(2) . .
C36 O12 Li2 139.8(3) . .
O8 C26 O7 125.1(3) . .
O8 C26 C27 112.0(4) . .
O7 C26 C27 122.8(3) . .
C29 C27 C26 105.9(5) . .
C29 C27 C28 117.2(6) . .
C26 C27 C28 104.6(4) . .
C29 C27 C28A 66.7(8) . .
C26 C27 C28A 112.7(6) . .
C28 C27 C28A 139.8(7) . .
C29 C27 C30A 38.9(6) . .
C26 C27 C30A 100.4(6) . .
C28 C27 C30A 82.4(7) . .
C28A C27 C30A 104.4(9) . .
C29 C27 C29A 143.9(7) . .
C26 C27 C29A 110.0(6) . .
C28 C27 C29A 56.2(7) . .
C28A C27 C29A 96.0(9) . .
C30A C27 C29A 133.1(9) . .
C29 C27 C30 104.8(6) . .
C26 C27 C30 116.1(4) . .
C28 C27 C30 108.6(6) . .
C28A C27 C30 40.8(7) . .
C30A C27 C30 136.4(7) . .
C29A C27 C30 55.8(7) . .
O9 C31 O10 126.5(3) . .
O9 C31 C32 111.5(3) . .
O10 C31 C32 122.0(3) . .
C33 C32 C35 104.4(4) . .
C33 C32 C31 108.8(3) . .
C35 C32 C31 104.8(3) . .
C33 C32 C34 113.0(4) . .
C35 C32 C34 110.5(4) . .
C31 C32 C34 114.6(3) . .
O12 C36 O11 128.7(3) . .
O12 C36 C37 119.8(4) . .
O11 C36 C37 111.5(3) . .
C40 C37 C36 115.8(5) . .
C40 C37 C39A 139.1(7) . .
C36 C37 C39A 104.3(6) . .
C40 C37 C38 112.1(6) . .
C36 C37 C38 106.3(4) . .
C39A C37 C38 44.4(7) . .
C40 C37 C40A 34.9(6) . .
C36 C37 C40A 111.7(5) . .
C39A C37 C40A 133.9(9) . .
C38 C37 C40A 138.6(6) . .
C40 C37 C39 107.1(7) . .
C36 C37 C39 103.0(4) . .
C39A C37 C39 69.7(8) . .
C38 C37 C39 112.2(6) . .
C40A C37 C39 74.7(7) . .
C40 C37 C38A 64.7(8) . .
C36 C37 C38A 105.3(6) . .
C39A C37 C38A 97.8(9) . .
C38 C37 C38A 54.0(7) . .
C40A C37 C38A 99.4(9) . .
C39 C37 C38A 151.1(6) . .
N2 C41 C42 109.5(3) . .
N2 C43 C44 112.8(3) . .
C46 C45 N2 110.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.864(3) .
Co1 O5 1.877(2) .
Co1 O3 2.011(2) .
Co1 N1 2.229(3) .
Co1 Li1 3.250(6) .
Li1 O2 1.759(7) .
Li1 O6 1.795(6) .
Li1 O4 1.998(6) 2_655
Li1 O4 2.103(7) .
Li1 Li1 2.696(11) 2_655
N1 C20 1.404(4) .
N1 C18 1.492(4) .
N1 C16 1.530(4) .
O1 C1 1.316(5) .
O2 C1 1.189(5) .
O3 C6 1.276(4) .
O4 C6 1.332(4) .
O4 Li1 1.998(6) 2_655
O5 C11 1.282(4) .
O6 C11 1.231(4) .
C1 C2 1.448(5) .
C2 C3 1.482(9) .
C2 C5A 1.536(8) .
C2 C3A 1.551(8) .
C2 C4A 1.558(8) .
C2 C4 1.571(9) .
C2 C5 1.580(9) .
C6 C7 1.594(5) .
C7 C10 1.464(7) .
C7 C8 1.504(5) .
C7 C9 1.516(7) .
C11 C12 1.466(4) .
C12 C14 1.500(6) .
C12 C13 1.562(6) .
C12 C15 1.584(6) .
C16 C17 1.435(5) .
C18 C19 1.573(5) .
C20 C21 1.500(5) .
Co2 O7 1.882(3) .
Co2 O11 1.890(3) .
Co2 O9 1.939(2) .
Co2 N2 2.281(3) .
Li2 O8 1.715(6) .
Li2 O12 1.863(6) .
Li2 O10 2.027(6) .
Li2 O10 2.051(6) 2_656
Li2 Li2 2.644(11) 2_656
N2 C43 1.431(4) .
N2 C41 1.451(4) .
N2 C45 1.511(4) .
O7 C26 1.363(5) .
O8 C26 1.181(5) .
O9 C31 1.294(4) .
O10 C31 1.336(4) .
O10 Li2 2.051(6) 2_656
O11 C36 1.282(5) .
O12 C36 1.278(5) .
C26 C27 1.485(5) .
C27 C29 1.485(8) .
C27 C28 1.522(7) .
C27 C28A 1.529(10) .
C27 C30A 1.547(10) .
C27 C29A 1.557(10) .
C27 C30 1.591(8) .
C31 C32 1.558(4) .
C32 C33 1.468(5) .
C32 C35 1.494(5) .
C32 C34 1.618(5) .
C36 C37 1.488(5) .
C37 C40 1.465(8) .
C37 C39A 1.489(10) .
C37 C38 1.551(8) .
C37 C40A 1.562(9) .
C37 C39 1.581(8) .
C37 C38A 1.585(10) .
C41 C42 1.465(5) .
C43 C44 1.588(5) .
C45 C46 1.473(5) .
