#------------------------------------------------------------------------------
#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300216.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_4300216
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Hong-Cai Zhou'
_publ_section_title
;
A Dinuclear Cation with Both Four- and Five-Coordinate Cobalt(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1039
_journal_page_last               1041
_journal_paper_doi               10.1021/ic991186+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety
;
[Co2 (C17 H16 N3)3]2 (P F6)2 Li2 (C4 H8 O)6 (P F6)2
;
_chemical_formula_structural     '[Co2 (DPhIP)3]2 (PF6)2 Li2 (THF)6 (PF6)2'
_chemical_formula_sum            'C63 H72 Co2 F12 Li N9 O3 P2'
_chemical_formula_weight         1418.04
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.21(3)
_cell_angle_beta                 99.91(3)
_cell_angle_gamma                105.84(3)
_cell_formula_units_Z            4
_cell_length_a                   16.904(3)
_cell_length_b                   17.328(4)
_cell_length_c                   23.828(5)
_cell_measurement_temperature    158(2)
_cell_volume                     6480(2)
_diffrn_ambient_temperature      158(2)
_exptl_crystal_density_diffrn    1.453
_refine_ls_R_factor_obs          0.0613
_refine_ls_wR_factor_obs         0.1409
_cod_database_code               4300216
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.23677(6) 0.20918(5) 0.18075(4) 0.0264(2) Uani 1 d . . .
Co2 Co 0.26680(6) 0.27085(5) 0.31438(4) 0.0272(2) Uani 1 d . . .
Co3 Co 0.27528(6) 0.72695(5) 0.18773(4) 0.0265(2) Uani 1 d . . .
Co4 Co 0.21065(6) 0.75291(5) 0.30021(4) 0.0260(2) Uani 1 d . . .
N1 N 0.2239(3) 0.3106(3) 0.1583(2) 0.0265(13) Uani 1 d . . .
N2 N 0.2537(3) 0.3562(3) 0.2553(2) 0.0211(12) Uani 1 d . . .
N3 N 0.2876(3) 0.3896(3) 0.3514(2) 0.0277(13) Uani 1 d . . .
N4 N 0.1577(3) 0.0991(3) 0.1265(2) 0.0280(13) Uani 1 d . . .
N5 N 0.1454(3) 0.1425(3) 0.2151(2) 0.0246(13) Uani 1 d . . .
N6 N 0.1510(3) 0.1964(3) 0.3084(2) 0.0285(14) Uani 1 d . . .
N7 N 0.3393(3) 0.2250(3) 0.3838(2) 0.0309(14) Uani 1 d . . .
N8 N 0.3610(3) 0.2297(3) 0.2953(2) 0.0246(13) Uani 1 d . . .
N9 N 0.3570(3) 0.2146(3) 0.1986(2) 0.0266(13) Uani 1 d . . .
N10 N 0.3643(3) 0.6707(3) 0.1685(2) 0.0247(13) Uani 1 d . . .
N11 N 0.3519(3) 0.7097(3) 0.2576(2) 0.0251(13) Uani 1 d . . .
N12 N 0.3230(3) 0.7515(3) 0.3436(2) 0.0267(13) Uani 1 d . . .
N13 N 0.1232(3) 0.6564(3) 0.3298(3) 0.0289(14) Uani 1 d . . .
N14 N 0.1287(3) 0.6585(3) 0.2388(2) 0.0255(13) Uani 1 d . . .
N15 N 0.1593(3) 0.6584(3) 0.1503(2) 0.0270(13) Uani 1 d . . .
N16 N 0.1857(3) 0.8574(3) 0.3309(2) 0.0256(13) Uani 1 d . . .
N17 N 0.2408(3) 0.8550(3) 0.2527(2) 0.0222(12) Uani 1 d . . .
N18 N 0.2983(3) 0.8396(3) 0.1753(2) 0.0265(13) Uani 1 d . . .
C1 C 0.2072(4) 0.3199(4) 0.0986(3) 0.0294(17) Uani 1 d . . .
C2 C 0.1292(5) 0.2821(5) 0.0631(3) 0.055(2) Uani 1 d . . .
H2A H 0.0847 0.2519 0.0783 0.066 Uiso 1 calc R . .
C3 C 0.1149(6) 0.2877(6) 0.0052(4) 0.067(3) Uani 1 d . . .
H3A H 0.0607 0.2604 -0.0191 0.081 Uiso 1 calc R . .
C4 C 0.1761(6) 0.3310(5) -0.0174(3) 0.052(2) Uani 1 d . . .
H4A H 0.1651 0.3353 -0.0571 0.062 Uiso 1 calc R . .
C5 C 0.2543(6) 0.3686(5) 0.0174(3) 0.060(2) Uani 1 d . . .
H5A H 0.2982 0.3985 0.0017 0.072 Uiso 1 calc R . .
C6 C 0.2703(5) 0.3633(5) 0.0762(3) 0.050(2) Uani 1 d . . .
H6A H 0.3248 0.3898 0.1003 0.060 Uiso 1 calc R . .
C7 C 0.2369(4) 0.3716(4) 0.2006(3) 0.0285(17) Uani 1 d . . .
C8 C 0.2331(5) 0.4542(4) 0.1919(3) 0.0321(17) Uani 1 d . . .
H8A H 0.1871 0.4478 0.1580 0.039 Uiso 1 calc R . .
H8B H 0.2867 0.4848 0.1832 0.039 Uiso 1 calc R . .
C9 C 0.2178(4) 0.5036(4) 0.2457(3) 0.0324(17) Uani 1 d . . .
H9A H 0.2242 0.5606 0.2408 0.039 Uiso 1 calc R . .
H9B H 0.1598 0.4789 0.2504 0.039 Uiso 1 calc R . .
C10 C 0.2810(5) 0.5032(4) 0.2990(3) 0.0338(18) Uani 1 d . . .
H10C H 0.3388 0.5327 0.2960 0.041 Uiso 1 calc R . .
H10D H 0.2692 0.5315 0.3343 0.041 Uiso 1 calc R . .
C11 C 0.2750(4) 0.4167(4) 0.3036(3) 0.0224(15) Uani 1 d . . .
C12 C 0.3161(4) 0.4415(4) 0.4077(3) 0.0289(17) Uani 1 d . . .
C13 C 0.2690(5) 0.4269(5) 0.4490(3) 0.047(2) Uani 1 d . . .
H13C H 0.2168 0.3843 0.4391 0.056 Uiso 1 calc R . .
C14 C 0.2969(6) 0.4733(6) 0.5045(4) 0.062(3) Uani 1 d . . .
H14C H 0.2639 0.4623 0.5326 0.074 Uiso 1 calc R . .
C15 C 0.3718(6) 0.5353(5) 0.5194(4) 0.060(3) Uani 1 d . . .
H15C H 0.3908 0.5680 0.5575 0.072 Uiso 1 calc R . .
C16 C 0.4181(5) 0.5491(5) 0.4787(4) 0.059(2) Uani 1 d . . .
H16C H 0.4703 0.5918 0.4888 0.071 Uiso 1 calc R . .
C17 C 0.3916(5) 0.5028(5) 0.4230(3) 0.0410(19) Uani 1 d . . .
H17C H 0.4255 0.5134 0.3953 0.049 Uiso 1 calc R . .
C18 C 0.1419(4) 0.0468(4) 0.0714(3) 0.0303(17) Uani 1 d . . .
C19 C 0.1649(5) 0.0829(5) 0.0263(3) 0.046(2) Uani 1 d . . .
H19C H 0.1883 0.1407 0.0325 0.055 Uiso 1 calc R . .
C20 C 0.1542(5) 0.0353(6) -0.0284(3) 0.056(2) Uani 1 d . . .
H20C H 0.1687 0.0609 -0.0594 0.067 Uiso 1 calc R . .
C21 C 0.1225(5) -0.0493(5) -0.0376(3) 0.048(2) Uani 1 d . . .
H21C H 0.1159 -0.0820 -0.0747 0.057 Uiso 1 calc R . .
C22 C 0.1009(5) -0.0850(5) 0.0078(3) 0.043(2) Uani 1 d . . .
H22C H 0.0784 -0.1429 0.0020 0.052 Uiso 1 calc R . .
C23 C 0.1116(4) -0.0371(4) 0.0622(3) 0.0371(18) Uani 1 d . . .
H23C H 0.0978 -0.0627 0.0934 0.045 Uiso 1 calc R . .
C24 C 0.1104(4) 0.0867(4) 0.1641(3) 0.0254(16) Uani 1 d . . .
C25 C 0.0272(4) 0.0248(4) 0.1563(3) 0.0294(17) Uani 1 d . . .
H25A H 0.0350 -0.0255 0.1683 0.035 Uiso 1 calc R . .
H25B H -0.0021 0.0104 0.1148 0.035 Uiso 1 calc R . .
C26 C -0.0258(4) 0.0578(4) 0.1924(3) 0.0330(17) Uani 1 d . . .
H26A H -0.0791 0.0143 0.1898 0.040 Uiso 1 calc R . .
H26B H -0.0402 0.1035 0.1769 0.040 Uiso 1 calc R . .
C27 C 0.0214(4) 0.0881(4) 0.2558(3) 0.0290(17) Uani 1 d . . .
H27A H -0.0105 0.1171 0.2775 0.035 Uiso 1 calc R . .
H27B H 0.0258 0.0406 0.2735 0.035 Uiso 1 calc R . .
C28 C 0.1080(4) 0.1446(4) 0.2607(3) 0.0257(16) Uani 1 d . . .
C29 C 0.1150(4) 0.2024(4) 0.3590(3) 0.0262(16) Uani 1 d . . .
C30 C 0.1308(5) 0.1595(4) 0.4010(3) 0.0386(19) Uani 1 d . . .
H30A H 0.1632 0.1230 0.3957 0.046 Uiso 1 calc R . .
C31 C 0.1005(5) 0.1682(5) 0.4515(3) 0.048(2) Uani 1 d . . .
H31A H 0.1109 0.1373 0.4803 0.058 Uiso 1 calc R . .
C32 C 0.0552(5) 0.2226(5) 0.4591(3) 0.048(2) Uani 1 d . . .
H32A H 0.0348 0.2299 0.4936 0.058 Uiso 1 calc R . .
C33 C 0.0394(5) 0.2661(5) 0.4168(3) 0.047(2) Uani 1 d . . .
H33A H 0.0068 0.3024 0.4217 0.056 Uiso 1 calc R . .
C34 C 0.0709(4) 0.2573(4) 0.3669(3) 0.0363(18) Uani 1 d . . .
H34A H 0.0621 0.2892 0.3385 0.044 Uiso 1 calc R . .
C35 C 0.3488(4) 0.2065(4) 0.4404(3) 0.0335(18) Uani 1 d . . .
C36 C 0.3555(5) 0.2663(5) 0.4869(3) 0.041(2) Uani 1 d . . .
H36A H 0.3576 0.3201 0.4817 0.049 Uiso 1 calc R . .
C37 C 0.3591(6) 0.2474(6) 0.5417(4) 0.059(2) Uani 1 d . . .
H37A H 0.3648 0.2888 0.5742 0.071 Uiso 1 calc R . .
C38 C 0.3547(5) 0.1699(6) 0.5495(4) 0.054(2) Uani 1 d . . .
H38A H 0.3566 0.1574 0.5871 0.064 Uiso 1 calc R . .
C39 C 0.3476(5) 0.1105(5) 0.5028(4) 0.054(2) Uani 1 d . . .
H39A H 0.3444 0.0565 0.5081 0.065 Uiso 1 calc R . .
C40 C 0.3452(5) 0.1286(4) 0.4484(3) 0.044(2) Uani 1 d . . .
H40A H 0.3410 0.0873 0.4162 0.053 Uiso 1 calc R . .
C41 C 0.3893(4) 0.2155(4) 0.3495(3) 0.0303(17) Uani 1 d . . .
C42 C 0.4686(4) 0.1927(4) 0.3637(3) 0.0314(17) Uani 1 d . . .
H42A H 0.4557 0.1324 0.3553 0.038 Uiso 1 calc R . .
H42B H 0.4958 0.2134 0.4054 0.038 Uiso 1 calc R . .
C43 C 0.5267(4) 0.2304(4) 0.3268(3) 0.0361(18) Uani 1 d . . .
H43A H 0.5450 0.2907 0.3392 0.043 Uiso 1 calc R . .
H43B H 0.5775 0.2120 0.3329 0.043 Uiso 1 calc R . .
C44 C 0.4847(4) 0.2073(4) 0.2630(3) 0.0340(18) Uani 1 d . . .
H44A H 0.5209 0.2413 0.2415 0.041 Uiso 1 calc R . .
H44B H 0.4795 0.1494 0.2483 0.041 Uiso 1 calc R . .
C45 C 0.3991(4) 0.2185(4) 0.2509(3) 0.0258(16) Uani 1 d . . .
C46 C 0.3932(4) 0.2098(4) 0.1490(3) 0.0283(16) Uani 1 d . . .
C47 C 0.3793(5) 0.1369(4) 0.1118(3) 0.046(2) Uani 1 d . . .
H47A H 0.3480 0.0873 0.1205 0.055 Uiso 1 calc R . .
C48 C 0.4100(6) 0.1346(5) 0.0620(4) 0.055(2) Uani 1 d . . .
H48A H 0.4006 0.0836 0.0370 0.066 Uiso 1 calc R . .
C49 C 0.4539(5) 0.2052(5) 0.0481(4) 0.055(2) Uani 1 d . . .
H49A H 0.4740 0.2038 0.0132 0.066 Uiso 1 calc R . .
C50 C 0.4686(6) 0.2787(5) 0.0854(4) 0.063(3) Uani 1 d . . .
H50A H 0.4999 0.3281 0.0765 0.075 Uiso 1 calc R . .
C51 C 0.4385(5) 0.2808(5) 0.1354(3) 0.046(2) Uani 1 d . . .
H51A H 0.4489 0.3318 0.1607 0.055 Uiso 1 calc R . .
C52 C 0.3945(4) 0.6385(4) 0.1215(3) 0.0325(17) Uani 1 d . . .
C53 C 0.4278(4) 0.5735(4) 0.1228(3) 0.0378(19) Uani 1 d . . .
H53A H 0.4325 0.5496 0.1563 0.045 Uiso 1 calc R . .
C54 C 0.4542(6) 0.5442(5) 0.0743(4) 0.059(2) Uani 1 d . . .
H54A H 0.4783 0.5008 0.0749 0.070 Uiso 1 calc R . .
C55 C 0.4460(6) 0.5768(6) 0.0259(4) 0.071(3) Uani 1 d . . .
H55A H 0.4647 0.5561 -0.0069 0.085 Uiso 1 calc R . .
C56 C 0.4113(5) 0.6389(5) 0.0241(3) 0.052(2) Uani 1 d . . .
H56A H 0.4061 0.6619 -0.0097 0.063 Uiso 1 calc R . .
C57 C 0.3835(5) 0.6686(5) 0.0716(3) 0.0403(19) Uani 1 d . . .
H57A H 0.3566 0.7100 0.0696 0.048 Uiso 1 calc R . .
C58 C 0.3986(4) 0.6800(4) 0.2231(3) 0.0243(16) Uani 1 d . . .
C59 C 0.4777(4) 0.6654(4) 0.2500(3) 0.0279(16) Uani 1 d . . .
H59A H 0.5166 0.6713 0.2232 0.034 Uiso 1 calc R . .
H59B H 0.4649 0.6089 0.2572 0.034 Uiso 1 calc R . .
C60 C 0.5196(4) 0.7259(4) 0.3070(3) 0.0323(17) Uani 1 d . . .
H60A H 0.5386 0.7819 0.2993 0.039 Uiso 1 calc R . .
H60B H 0.5697 0.7127 0.3261 0.039 Uiso 1 calc R . .
C61 C 0.4587(4) 0.7228(4) 0.3471(3) 0.0315(17) Uani 1 d . . .
H61A H 0.4490 0.6707 0.3613 0.038 Uiso 1 calc R . .
H61B H 0.4840 0.7684 0.3813 0.038 Uiso 1 calc R . .
C62 C 0.3759(4) 0.7292(4) 0.3169(3) 0.0260(16) Uani 1 d . . .
C63 C 0.3442(4) 0.7768(4) 0.4056(3) 0.0271(16) Uani 1 d . . .
C64 C 0.3134(4) 0.7238(4) 0.4402(3) 0.0351(18) Uani 1 d . . .
H64A H 0.2822 0.6684 0.4232 0.042 Uiso 1 calc R . .
C65 C 0.3277(5) 0.7508(6) 0.4995(3) 0.049(2) Uani 1 d . . .
H65A H 0.3060 0.7139 0.5230 0.059 Uiso 1 calc R . .
C66 C 0.3731(5) 0.8303(5) 0.5247(3) 0.048(2) Uani 1 d . . .
H66A H 0.3817 0.8484 0.5655 0.058 Uiso 1 calc R . .
C67 C 0.4060(5) 0.8834(5) 0.4919(3) 0.043(2) Uani 1 d . . .
H67A H 0.4387 0.9381 0.5097 0.051 Uiso 1 calc R . .
C68 C 0.3913(4) 0.8571(4) 0.4314(3) 0.0352(18) Uani 1 d . . .
H68A H 0.4136 0.8942 0.4081 0.042 Uiso 1 calc R . .
C69 C 0.1021(4) 0.6253(4) 0.3786(3) 0.0313(17) Uani 1 d . . .
C70 C 0.0931(5) 0.6778(5) 0.4252(3) 0.047(2) Uani 1 d . . .
H70A H 0.0948 0.7322 0.4221 0.056 Uiso 1 calc R . .
C71 C 0.0816(6) 0.6510(7) 0.4766(4) 0.067(3) Uani 1 d . . .
H71A H 0.0754 0.6874 0.5082 0.080 Uiso 1 calc R . .
C72 C 0.0792(5) 0.5736(7) 0.4821(4) 0.063(3) Uani 1 d . . .
H72A H 0.0716 0.5558 0.5172 0.076 Uiso 1 calc R . .
C73 C 0.0877(5) 0.5218(5) 0.4364(4) 0.058(2) Uani 1 d . . .
H73A H 0.0856 0.4674 0.4400 0.070 Uiso 1 calc R . .
C74 C 0.0992(5) 0.5467(5) 0.3851(3) 0.045(2) Uani 1 d . . .
H74A H 0.1053 0.5094 0.3540 0.054 Uiso 1 calc R . .
C75 C 0.0866(4) 0.6210(4) 0.2761(3) 0.0300(17) Uani 1 d . . .
C76 C 0.0087(4) 0.5498(4) 0.2545(3) 0.0329(18) Uani 1 d . . .
H76A H -0.0289 0.5495 0.2821 0.040 Uiso 1 calc R . .
H76B H 0.0237 0.4983 0.2517 0.040 Uiso 1 calc R . .
C77 C -0.0367(4) 0.5553(4) 0.1951(3) 0.0377(19) Uani 1 d . . .
H77A H -0.0849 0.5051 0.1789 0.045 Uiso 1 calc R . .
H77B H -0.0588 0.6027 0.1988 0.045 Uiso 1 calc R . .
C78 C 0.0238(4) 0.5651(4) 0.1547(3) 0.0315(17) Uani 1 d . . .
H78A H 0.0349 0.5124 0.1439 0.038 Uiso 1 calc R . .
H78B H -0.0030 0.5786 0.1186 0.038 Uiso 1 calc R . .
C79 C 0.1047(4) 0.6293(4) 0.1806(3) 0.0239(16) Uani 1 d . . .
C80 C 0.1403(4) 0.6364(4) 0.0882(3) 0.0309(17) Uani 1 d . . .
C81 C 0.1614(5) 0.5738(5) 0.0598(3) 0.050(2) Uani 1 d . . .
H81A H 0.1860 0.5409 0.0814 0.060 Uiso 1 calc R . .
C82 C 0.1477(6) 0.5572(5) -0.0003(4) 0.060(3) Uani 1 d . . .
H82A H 0.1628 0.5131 -0.0194 0.072 Uiso 1 calc R . .
C83 C 0.1129(5) 0.6030(5) -0.0319(3) 0.049(2) Uani 1 d . . .
H83A H 0.1041 0.5916 -0.0730 0.059 Uiso 1 calc R . .
C84 C 0.0907(7) 0.6651(5) -0.0050(4) 0.073(3) Uani 1 d . . .
H84A H 0.0662 0.6975 -0.0272 0.087 Uiso 1 calc R . .
C85 C 0.1038(6) 0.6815(5) 0.0552(3) 0.060(3) Uani 1 d . . .
H85A H 0.0871 0.7248 0.0739 0.071 Uiso 1 calc R . .
C86 C 0.1505(4) 0.8883(4) 0.3763(3) 0.0279(16) Uani 1 d . . .
C87 C 0.1891(5) 0.8920(5) 0.4329(3) 0.044(2) Uani 1 d . . .
H87A H 0.2388 0.8761 0.4406 0.052 Uiso 1 calc R . .
C88 C 0.1561(5) 0.9188(5) 0.4785(3) 0.052(2) Uani 1 d . . .
H88A H 0.1827 0.9212 0.5174 0.063 Uiso 1 calc R . .
C89 C 0.0843(5) 0.9419(5) 0.4667(4) 0.051(2) Uani 1 d . . .
H89A H 0.0612 0.9608 0.4977 0.061 Uiso 1 calc R . .
C90 C 0.0460(5) 0.9377(5) 0.4104(4) 0.052(2) Uani 1 d . . .
H90A H -0.0038 0.9533 0.4025 0.062 Uiso 1 calc R . .
C91 C 0.0792(5) 0.9107(4) 0.3644(3) 0.0411(19) Uani 1 d . . .
H91A H 0.0525 0.9080 0.3254 0.049 Uiso 1 calc R . .
C92 C 0.2092(4) 0.8978(4) 0.2907(3) 0.0228(15) Uani 1 d . . .
C93 C 0.2059(4) 0.9823(4) 0.2867(3) 0.0276(16) Uani 1 d . . .
H93A H 0.2090 1.0133 0.3257 0.033 Uiso 1 calc R . .
H93B H 0.1521 0.9794 0.2609 0.033 Uiso 1 calc R . .
C94 C 0.2793(4) 1.0252(4) 0.2627(3) 0.0324(17) Uani 1 d . . .
H94A H 0.3328 1.0338 0.2908 0.039 Uiso 1 calc R . .
H94B H 0.2751 1.0795 0.2568 0.039 Uiso 1 calc R . .
C95 C 0.2792(4) 0.9745(4) 0.2054(3) 0.0303(17) Uani 1 d . . .
H95A H 0.2307 0.9744 0.1755 0.036 Uiso 1 calc R . .
H95B H 0.3315 0.9994 0.1928 0.036 Uiso 1 calc R . .
C96 C 0.2736(4) 0.8878(4) 0.2107(3) 0.0237(16) Uani 1 d . . .
C97 C 0.3367(5) 0.8668(4) 0.1290(3) 0.0295(17) Uani 1 d . . .
C98 C 0.2888(5) 0.8730(6) 0.0780(3) 0.056(2) Uani 1 d . . .
H98A H 0.2298 0.8629 0.0740 0.067 Uiso 1 calc R . .
C99 C 0.3249(7) 0.8935(7) 0.0333(4) 0.076(3) Uani 1 d . . .
H99A H 0.2906 0.8966 -0.0018 0.091 Uiso 1 calc R . .
C100 C 0.4094(6) 0.9097(5) 0.0383(4) 0.059(3) Uani 1 d . . .
H10E H 0.4343 0.9242 0.0069 0.070 Uiso 1 calc R . .
C101 C 0.4580(5) 0.9048(5) 0.0888(4) 0.051(2) Uani 1 d . . .
H10F H 0.5172 0.9162 0.0928 0.062 Uiso 1 calc R . .
C102 C 0.4212(5) 0.8833(4) 0.1345(3) 0.0408(19) Uani 1 d . . .
H10G H 0.4553 0.8802 0.1696 0.049 Uiso 1 calc R . .
Li1 Li 0.3301(9) 1.0193(8) 0.7866(6) 0.047(3) Uani 1 d . . .
Li2 Li 0.7444(10) 0.5144(8) 0.3070(7) 0.059(4) Uani 1 d . . .
P1 P 0.45485(12) 1.01765(11) 0.68963(8) 0.0327(5) Uani 1 d . . .
P2 P 0.96928(13) 0.30116(11) 0.19341(9) 0.0356(5) Uani 1 d . . .
P3 P 0.95618(14) 0.79679(12) 0.18665(9) 0.0435(5) Uani 1 d . . .
P4 P 0.54785(14) 0.47808(12) 0.29397(10) 0.0433(5) Uani 1 d . . .
F1 F 0.4916(3) 0.9901(3) 0.6360(2) 0.0643(14) Uani 1 d . . .
F2 F 0.3857(3) 0.9301(2) 0.6769(2) 0.0560(13) Uani 1 d . . .
F3 F 0.5230(3) 1.1048(2) 0.7049(2) 0.0552(13) Uani 1 d . . .
F4 F 0.4169(3) 1.0450(3) 0.74514(18) 0.0547(12) Uani 1 d . . .
F5 F 0.5168(3) 0.9857(2) 0.73163(19) 0.0483(11) Uani 1 d . . .
F6 F 0.3913(3) 1.0493(3) 0.6501(2) 0.0669(14) Uani 1 d . . .
F7 F 1.0143(3) 0.3586(3) 0.2558(2) 0.0716(15) Uani 1 d . . .
F8 F 0.9244(3) 0.2446(3) 0.13203(19) 0.0629(14) Uani 1 d . . .
F9 F 1.0418(3) 0.2603(3) 0.1976(2) 0.0713(15) Uani 1 d . . .
F10 F 0.8978(3) 0.3439(3) 0.1901(2) 0.0721(15) Uani 1 d . . .
F11 F 1.0201(3) 0.3691(3) 0.1636(2) 0.0583(13) Uani 1 d . . .
F12 F 0.9188(3) 0.2342(3) 0.2238(2) 0.0594(13) Uani 1 d . . .
F13 F 1.0487(3) 0.8479(3) 0.1858(3) 0.0790(17) Uani 1 d . . .
F14 F 0.8648(3) 0.7438(4) 0.1847(3) 0.102(2) Uani 1 d . . .
F15 F 0.9660(4) 0.7232(3) 0.1436(2) 0.0762(16) Uani 1 d . . .
F16 F 0.9499(4) 0.8727(3) 0.2292(2) 0.0816(17) Uani 1 d . . .
F17 F 0.9910(3) 0.7619(3) 0.24020(19) 0.0607(13) Uani 1 d . . .
F18 F 0.9209(3) 0.8326(3) 0.1334(2) 0.0614(14) Uani 1 d . . .
F19 F 0.5624(3) 0.4046(3) 0.2536(2) 0.0771(16) Uani 1 d . . .
F20 F 0.4579(3) 0.4628(3) 0.2551(2) 0.0724(15) Uani 1 d . . .
F21 F 0.5115(4) 0.4187(3) 0.3337(2) 0.0774(16) Uani 1 d . . .
F22 F 0.5876(3) 0.5391(3) 0.2553(2) 0.0658(14) Uani 1 d . . .
F23 F 0.6411(3) 0.4949(3) 0.3326(2) 0.0703(15) Uani 1 d . . .
F24 F 0.5372(3) 0.5523(2) 0.3355(2) 0.0574(13) Uani 1 d . . .
O1S O 0.3395(3) 1.1228(3) 0.8325(2) 0.0539(15) Uani 1 d . . .
O2S O 0.3402(3) 0.9384(3) 0.8300(2) 0.0475(14) Uani 1 d . . .
O3S O 0.2216(3) 0.9829(3) 0.7345(2) 0.0457(13) Uani 1 d . . .
O4S O 0.7870(3) 0.4323(3) 0.3378(3) 0.0542(15) Uani 1 d . . .
O5S O 0.7531(4) 0.4999(3) 0.2267(3) 0.0568(15) Uani 1 d . . .
O6S O 0.8065(5) 0.6245(4) 0.3422(3) 0.085(2) Uani 1 d . . .
C1S C 0.3867(7) 1.2025(5) 0.8279(5) 0.090(4) Uani 1 d . . .
H1SA H 0.3831 1.2065 0.7866 0.108 Uiso 1 calc R . .
H1SB H 0.4467 1.2148 0.8472 0.108 Uiso 1 calc R . .
C2S C 0.3493(8) 1.2594(6) 0.8567(7) 0.121(5) Uani 1 d . . .
H2SA H 0.3933 1.3111 0.8772 0.145 Uiso 1 calc R . .
H2SB H 0.3075 1.2723 0.8279 0.145 Uiso 1 calc R . .
C3S C 0.3087(7) 1.2182(7) 0.8975(5) 0.088(4) Uani 1 d . . .
H3SA H 0.2578 1.2340 0.9021 0.105 Uiso 1 calc R . .
H3SB H 0.3477 1.2311 0.9361 0.105 Uiso 1 calc R . .
C4S C 0.2861(7) 1.1308(6) 0.8712(5) 0.091(4) Uani 1 d . . .
H4SA H 0.2940 1.0986 0.9018 0.110 Uiso 1 calc R . .
H4SB H 0.2263 1.1103 0.8500 0.110 Uiso 1 calc R . .
C5S C 0.1932(6) 1.0364(6) 0.7008(4) 0.071(3) Uani 1 d . . .
H5SA H 0.2413 1.0827 0.6985 0.085 Uiso 1 calc R . .
H5SB H 0.1525 1.0583 0.7179 0.085 Uiso 1 calc R . .
C6S C 0.1513(8) 0.9828(9) 0.6411(5) 0.116(5) Uani 1 d . . .
H6SA H 0.0894 0.9717 0.6341 0.139 Uiso 1 calc R . .
H6SB H 0.1718 1.0110 0.6106 0.139 Uiso 1 calc R . .
C7S C 0.1714(7) 0.9085(7) 0.6389(4) 0.090(4) Uani 1 d . . .
H7SA H 0.2202 0.9104 0.6208 0.108 Uiso 1 calc R . .
H7SB H 0.1228 0.8616 0.6166 0.108 Uiso 1 calc R . .
C8S C 0.1921(5) 0.9016(5) 0.7001(4) 0.055(2) Uani 1 d . . .
H8SA H 0.1416 0.8688 0.7113 0.067 Uiso 1 calc R . .
H8SB H 0.2364 0.8743 0.7062 0.067 Uiso 1 calc R . .
C9S C 0.3972(6) 0.8919(6) 0.8256(5) 0.082(3) Uani 1 d . . .
H9SA H 0.4085 0.8861 0.7860 0.098 Uiso 1 calc R . .
H9SB H 0.4513 0.9200 0.8539 0.098 Uiso 1 calc R . .
C10S C 0.3613(7) 0.8150(7) 0.8370(6) 0.109(5) Uani 1 d . . .
H10A H 0.4043 0.7990 0.8625 0.130 Uiso 1 calc R . .
H10B H 0.3401 0.7738 0.8002 0.130 Uiso 1 calc R . .
C11S C 0.2939(6) 0.8176(6) 0.8647(5) 0.074(3) Uani 1 d . . .
H11A H 0.3096 0.8149 0.9062 0.089 Uiso 1 calc R . .
H11B H 0.2430 0.7710 0.8456 0.089 Uiso 1 calc R . .
C12S C 0.2774(6) 0.8982(5) 0.8588(4) 0.058(2) Uani 1 d . . .
H12A H 0.2200 0.8886 0.8354 0.070 Uiso 1 calc R . .
H12B H 0.2832 0.9316 0.8975 0.070 Uiso 1 calc R . .
C13S C 0.8636(6) 0.4157(6) 0.3310(5) 0.075(3) Uani 1 d . . .
H13A H 0.9121 0.4530 0.3611 0.090 Uiso 1 calc R . .
H13B H 0.8744 0.4223 0.2922 0.090 Uiso 1 calc R . .
C14S C 0.8500(7) 0.3304(7) 0.3376(5) 0.101(4) Uani 1 d . . .
H14A H 0.8457 0.2955 0.2998 0.121 Uiso 1 calc R . .
H14B H 0.8984 0.3265 0.3658 0.121 Uiso 1 calc R . .
C15S C 0.7744(6) 0.3026(6) 0.3576(5) 0.079(3) Uani 1 d . . .
H15A H 0.7859 0.2843 0.3948 0.095 Uiso 1 calc R . .
H15B H 0.7324 0.2567 0.3286 0.095 Uiso 1 calc R . .
C16S C 0.7439(6) 0.3742(5) 0.3655(6) 0.088(4) Uani 1 d . . .
H16A H 0.6825 0.3579 0.3486 0.105 Uiso 1 calc R . .
H16B H 0.7538 0.3975 0.4075 0.105 Uiso 1 calc R . .
C17S C 0.7273(6) 0.4182(6) 0.1923(4) 0.074(3) Uani 1 d . . .
H17A H 0.6769 0.3840 0.2029 0.089 Uiso 1 calc R . .
H17B H 0.7731 0.3930 0.2001 0.089 Uiso 1 calc R . .
C18S C 0.7082(9) 0.4221(11) 0.1314(6) 0.137(6) Uani 1 d . . .
H18A H 0.7542 0.4149 0.1126 0.164 Uiso 1 calc R . .
H18B H 0.6550 0.3794 0.1105 0.164 Uiso 1 calc R . .
C19S C 0.7001(14) 0.5016(12) 0.1318(7) 0.221(12) Uani 1 d . . .
H19A H 0.6397 0.4977 0.1214 0.265 Uiso 1 calc R . .
H19B H 0.7280 0.5260 0.1025 0.265 Uiso 1 calc R . .
C20S C 0.7373(7) 0.5529(7) 0.1876(5) 0.090(4) Uani 1 d . . .
H20A H 0.6986 0.5821 0.2003 0.108 Uiso 1 calc R . .
H20B H 0.7907 0.5939 0.1867 0.108 Uiso 1 calc R . .
C21S C 0.7764(12) 0.6797(8) 0.3740(9) 0.203(10) Uani 1 d . . .
H21A H 0.7896 0.6783 0.4159 0.244 Uiso 1 calc R . .
H21B H 0.7146 0.6661 0.3606 0.244 Uiso 1 calc R . .
C22S C 0.8182(13) 0.7587(8) 0.3641(8) 0.177(8) Uani 1 d . . .
H22A H 0.7781 0.7790 0.3396 0.212 Uiso 1 calc R . .
H22B H 0.8428 0.7984 0.4014 0.212 Uiso 1 calc R . .
C23S C 0.8697(19) 0.7503(12) 0.3411(14) 0.41(3) Uani 1 d . . .
H23A H 0.9238 0.7910 0.3625 0.493 Uiso 1 calc R . .
H23B H 0.8569 0.7618 0.3016 0.493 Uiso 1 calc R . .
C24S C 0.8798(9) 0.6698(11) 0.3362(11) 0.284(17) Uani 1 d . . .
H24A H 0.8907 0.6512 0.2978 0.341 Uiso 1 calc R . .
H24B H 0.9265 0.6687 0.3672 0.341 Uiso 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.963(5) . ?
Co1 N9 1.977(5) . ?
Co1 N5 2.031(5) . ?
Co1 N4 2.099(5) . ?
Co1 C24 2.493(7) . ?
Co2 N6 1.997(6) . ?
Co2 N8 2.007(5) . ?
Co2 N3 2.029(5) . ?
Co2 N2 2.210(5) . ?
Co2 N7 2.254(6) . ?
Co3 N18 1.960(5) . ?
Co3 N15 1.969(5) . ?
Co3 N11 2.038(5) . ?
Co3 N10 2.082(5) . ?
Co3 C58 2.497(6) . ?
Co4 N12 2.009(5) . ?
Co4 N14 2.030(6) . ?
Co4 N16 2.034(5) . ?
Co4 N13 2.196(5) . ?
Co4 N17 2.224(5) . ?
N1 C7 1.294(8) . ?
N1 C1 1.443(8) . ?
N2 C11 1.364(8) . ?
N2 C7 1.365(8) . ?
N3 C11 1.298(8) . ?
N3 C12 1.427(8) . ?
N4 C24 1.300(8) . ?
N4 C18 1.424(8) . ?
N5 C28 1.348(8) . ?
N5 C24 1.367(8) . ?
N6 C28 1.303(8) . ?
N6 C29 1.444(8) . ?
N7 C41 1.299(8) . ?
N7 C35 1.422(9) . ?
N8 C45 1.347(8) . ?
N8 C41 1.378(8) . ?
N9 C45 1.308(8) . ?
N9 C46 1.423(8) . ?
N10 C58 1.297(8) . ?
N10 C52 1.415(8) . ?
N11 C62 1.365(8) . ?
N11 C58 1.376(8) . ?
N12 C62 1.290(8) . ?
N12 C63 1.431(8) . ?
N13 C75 1.300(8) . ?
N13 C69 1.411(8) . ?
N14 C79 1.355(8) . ?
N14 C75 1.361(8) . ?
N15 C79 1.307(8) . ?
N15 C80 1.429(8) . ?
N16 C92 1.318(8) . ?
N16 C86 1.428(8) . ?
N17 C96 1.346(8) . ?
N17 C92 1.359(8) . ?
N18 C96 1.300(8) . ?
N18 C97 1.445(8) . ?
C1 C6 1.364(10) . ?
C1 C2 1.368(10) . ?
C2 C3 1.380(11) . ?
C3 C4 1.345(11) . ?
C4 C5 1.363(11) . ?
C5 C6 1.401(10) . ?
C7 C8 1.493(9) . ?
C8 C9 1.537(9) . ?
C9 C10 1.515(9) . ?
C10 C11 1.495(8) . ?
C12 C17 1.371(10) . ?
C12 C13 1.378(10) . ?
C13 C14 1.375(11) . ?
C14 C15 1.371(12) . ?
C15 C16 1.355(12) . ?
C16 C17 1.379(10) . ?
C18 C23 1.375(9) . ?
C18 C19 1.379(10) . ?
C19 C20 1.392(10) . ?
C20 C21 1.387(11) . ?
C21 C22 1.376(11) . ?
C22 C23 1.389(9) . ?
C24 C25 1.482(9) . ?
C25 C26 1.507(9) . ?
C26 C27 1.525(9) . ?
C27 C28 1.498(9) . ?
C29 C30 1.361(9) . ?
C29 C34 1.371(9) . ?
C30 C31 1.393(10) . ?
C31 C32 1.378(10) . ?
C32 C33 1.375(10) . ?
C33 C34 1.390(10) . ?
C35 C36 1.372(10) . ?
C35 C40 1.377(9) . ?
C36 C37 1.386(10) . ?
C37 C38 1.364(11) . ?
C38 C39 1.367(11) . ?
C39 C40 1.374(10) . ?
C41 C42 1.496(9) . ?
C42 C43 1.508(9) . ?
C43 C44 1.509(9) . ?
C44 C45 1.496(9) . ?
C46 C47 1.373(9) . ?
C46 C51 1.376(9) . ?
C47 C48 1.375(10) . ?
C48 C49 1.363(11) . ?
C49 C50 1.378(11) . ?
C50 C51 1.373(10) . ?
C52 C57 1.370(10) . ?
C52 C53 1.391(9) . ?
C53 C54 1.388(10) . ?
C54 C55 1.355(12) . ?
C55 C56 1.363(11) . ?
C56 C57 1.384(10) . ?
C58 C59 1.483(9) . ?
C59 C60 1.516(9) . ?
C60 C61 1.517(9) . ?
C61 C62 1.501(9) . ?
C63 C64 1.377(9) . ?
C63 C68 1.390(9) . ?
C64 C65 1.381(10) . ?
C65 C66 1.370(11) . ?
C66 C67 1.357(10) . ?
C67 C68 1.406(10) . ?
C69 C74 1.381(9) . ?
C69 C70 1.389(10) . ?
C70 C71 1.396(11) . ?
C71 C72 1.354(12) . ?
C72 C73 1.362(12) . ?
C73 C74 1.381(11) . ?
C75 C76 1.490(9) . ?
C76 C77 1.519(10) . ?
C77 C78 1.514(9) . ?
C78 C79 1.473(9) . ?
C80 C81 1.359(9) . ?
C80 C85 1.373(10) . ?
C81 C82 1.385(10) . ?
C82 C83 1.347(11) . ?
C83 C84 1.346(11) . ?
C84 C85 1.389(11) . ?
C86 C91 1.362(9) . ?
C86 C87 1.377(9) . ?
C87 C88 1.383(10) . ?
C88 C89 1.376(11) . ?
C89 C90 1.369(11) . ?
C90 C91 1.392(10) . ?
C92 C93 1.497(8) . ?
C93 C94 1.510(9) . ?
C94 C95 1.513(9) . ?
C95 C96 1.505(8) . ?
C97 C102 1.356(9) . ?
C97 C98 1.376(10) . ?
C98 C99 1.358(11) . ?
C99 C100 1.360(12) . ?
C100 C101 1.363(11) . ?
C101 C102 1.391(10) . ?
Li1 O2S 1.884(14) . ?
Li1 F4 1.896(13) . ?
Li1 O1S 1.913(13) . ?
Li1 O3S 1.914(15) . ?
Li2 O6S 1.896(15) . ?
Li2 F23 1.908(16) . ?
Li2 O5S 1.930(16) . ?
Li2 O4S 1.939(14) . ?
P1 F6 1.570(5) . ?
P1 F3 1.577(4) . ?
P1 F1 1.583(5) . ?
P1 F5 1.587(4) . ?
P1 F2 1.593(4) . ?
P1 F4 1.632(4) . ?
P2 F9 1.572(4) . ?
P2 F8 1.574(5) . ?
P2 F10 1.577(5) . ?
P2 F12 1.584(5) . ?
P2 F11 1.590(4) . ?
P2 F7 1.598(5) . ?
P3 F14 1.556(5) . ?
P3 F13 1.578(5) . ?
P3 F17 1.580(5) . ?
P3 F16 1.582(5) . ?
P3 F15 1.584(5) . ?
P3 F18 1.587(5) . ?
P4 F20 1.571(5) . ?
P4 F21 1.570(5) . ?
P4 F24 1.578(5) . ?
P4 F19 1.584(5) . ?
P4 F22 1.587(5) . ?
P4 F23 1.610(5) . ?
O1S C4S 1.416(9) . ?
O1S C1S 1.424(10) . ?
O2S C9S 1.423(9) . ?
O2S C12S 1.439(9) . ?
O3S C8S 1.432(9) . ?
O3S C5S 1.435(9) . ?
O4S C16S 1.391(9) . ?
O4S C13S 1.431(9) . ?
O5S C20S 1.439(10) . ?
O5S C17S 1.440(10) . ?
O6S C24S 1.317(17) . ?
O6S C21S 1.392(14) . ?
C1S C2S 1.463(13) . ?
C2S C3S 1.446(15) . ?
C3S C4S 1.471(13) . ?
C5S C6S 1.518(14) . ?
C6S C7S 1.416(14) . ?
C7S C8S 1.469(12) . ?
C9S C10S 1.392(12) . ?
C10S C11S 1.419(13) . ?
C11S C12S 1.518(11) . ?
C13S C14S 1.467(12) . ?
C14S C15S 1.426(12) . ?
C15S C16S 1.468(11) . ?
C17S C18S 1.449(14) . ?
C18S C19S 1.420(19) . ?
C19S C20S 1.422(17) . ?
C21S C22S 1.432(18) . ?
C22S C23S 1.13(2) . ?
C23S C24S 1.44(3) . ?
