#------------------------------------------------------------------------------
#$Date: 2021-07-15 00:31:56 +0300 (Thu, 15 Jul 2021) $
#$Revision: 267532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518893.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_4518893
loop_
_publ_author_name
'Chen, Qiongyao'
'Shen, Chaoren'
'Zhu, Gangli'
'Zhang, Xuehua'
'Lv, Chun-Lin'
'Zeng, Bo'
'Wang, Sen'
'Li, Junfen'
'Fan, Weibin'
'He, Lin'
_publ_section_title
;
 Selectivity Switching of CO2 Hydrogenation from HCOOH to CO with an In
 Situ Formed Ru--Li Complex
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              9390
_journal_page_last               9396
_journal_paper_doi               10.1021/acscatal.1c01874
_journal_year                    2021
_chemical_formula_sum            'C76 H70 Cl10 Li2 N2 O10 Ru2'
_chemical_formula_weight         1741.860
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2020-12-31
_audit_creation_method           SHELXL-2016/6
_audit_update_record             2020-12-31
_cell_angle_alpha                90.000
_cell_angle_beta                 98.278(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   17.7594(6)
_cell_length_b                   10.3516(3)
_cell_length_c                   21.1291(7)
_cell_volume                     3843.9(2)
_refine_ls_R_factor_all          0.032
_cod_data_source_file            cs1c01874_si_002.cif
_cod_data_source_block           ga_201019e_a
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               4518893
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Ru1 Ru 0.7567(0) 0.4423(0) 0.4469(0) 1.000 4 e ? d Uani 0.01800(6)
Cl1 Cl 0.8697(0) 0.4831(0) 0.5274(0) 1.000 4 e ? d Uani 0.02814(11)
O1 O 0.8895(1) 0.1999(1) 0.4435(1) 1.000 4 e ? d Uani 0.0226(3)
O2 O 0.7553(1) 0.7203(2) 0.4011(1) 1.000 4 e ? d Uani 0.0458(4)
O3 O 0.6346(1) 0.5027(2) 0.5286(1) 1.000 4 e ? d Uani 0.0433(4)
C1 C 0.8255(1) 0.2455(2) 0.4225(1) 1.000 4 e ? d Uani 0.0188(3)
C2 C 0.7540(1) 0.2244(2) 0.4479(1) 1.000 4 e ? d Uani 0.0195(4)
C3 C 0.6931(1) 0.2772(2) 0.4032(1) 1.000 4 e ? d Uani 0.0190(3)
C4 C 0.7262(1) 0.3468(2) 0.3550(1) 1.000 4 e ? d Uani 0.0183(3)
C5 C 0.8080(1) 0.3391(2) 0.3704(1) 1.000 4 e ? d Uani 0.0180(3)
C6 C 0.7472(1) 0.1324(2) 0.5007(1) 1.000 4 e ? d Uani 0.0221(4)
C7 C 0.7129(1) 0.1646(2) 0.5538(1) 1.000 4 e ? d Uani 0.0324(5)
H7 H 0.6929 0.2491 0.5572 1.000 4 e ? calc Uiso 0.03900
C8 C 0.7074(2) 0.0749(3) 0.6019(1) 1.000 4 e ? d Uani 0.0419(6)
H8 H 0.6839 0.0980 0.6379 1.000 4 e ? calc Uiso 0.05000
C9 C 0.7365(1) -0.0486(2) 0.5972(1) 1.000 4 e ? d Uani 0.0397(6)
H9 H 0.7335 -0.1097 0.6303 1.000 4 e ? calc Uiso 0.04800
C10 C 0.7697(1) -0.0827(2) 0.5445(1) 1.000 4 e ? d Uani 0.0378(5)
H10 H 0.7888 -0.1677 0.5410 1.000 4 e ? calc Uiso 0.04500
C11 C 0.7753(1) 0.0074(2) 0.4963(1) 1.000 4 e ? d Uani 0.0293(4)
H11 H 0.7985 -0.0166 0.4602 1.000 4 e ? calc Uiso 0.03500
C12 C 0.6101(1) 0.2544(2) 0.4005(1) 1.000 4 e ? d Uani 0.0214(4)
C13 C 0.5576(1) 0.3540(2) 0.3840(1) 1.000 4 e ? d Uani 0.0273(4)
H13 H 0.5752 0.4385 0.3766 1.000 4 e ? calc Uiso 0.03300
C14 C 0.4804(1) 0.3304(2) 0.3786(1) 1.000 4 e ? d Uani 0.0340(5)
H14 H 0.4452 0.3987 0.3676 1.000 4 e ? calc Uiso 0.04100
C15 C 0.4541(1) 0.2071(3) 0.3890(1) 1.000 4 e ? d Uani 0.0389(5)
H15 H 0.4010 0.1910 0.3850 1.000 4 e ? calc Uiso 0.04700
C16 C 0.5052(1) 0.1078(2) 0.4053(1) 1.000 4 e ? d Uani 0.0363(5)
H16 H 0.4872 0.0234 0.4124 1.000 4 e ? calc Uiso 0.04400
C17 C 0.5832(1) 0.1309(2) 0.4112(1) 1.000 4 e ? d Uani 0.0272(4)
H17 H 0.6181 0.0624 0.4225 1.000 4 e ? calc Uiso 0.03300
C18 C 0.6851(1) 0.3848(2) 0.2915(1) 1.000 4 e ? d Uani 0.0202(3)
C19 C 0.6516(1) 0.2854(2) 0.2527(1) 1.000 4 e ? d Uani 0.0263(4)
H19 H 0.6492 0.2008 0.2697 1.000 4 e ? calc Uiso 0.03200
C20 C 0.6216(1) 0.3095(2) 0.1894(1) 1.000 4 e ? d Uani 0.0305(4)
H20 H 0.5994 0.2411 0.1632 1.000 4 e ? calc Uiso 0.03700
C21 C 0.6241(1) 0.4320(2) 0.1647(1) 1.000 4 e ? d Uani 0.0319(5)
H21 H 0.6044 0.4481 0.1212 1.000 4 e ? calc Uiso 0.03800
C22 C 0.6552(2) 0.5313(2) 0.2032(1) 1.000 4 e ? d Uani 0.0385(5)
H22 H 0.6557 0.6163 0.1864 1.000 4 e ? calc Uiso 0.04600
C23 C 0.6860(1) 0.5086(2) 0.2666(1) 1.000 4 e ? d Uani 0.0319(4)
H23 H 0.7077 0.5777 0.2927 1.000 4 e ? calc Uiso 0.03800
C24 C 0.8648(1) 0.3889(2) 0.3313(1) 1.000 4 e ? d Uani 0.0196(3)
C25 C 0.8558(1) 0.3714(2) 0.2649(1) 1.000 4 e ? d Uani 0.0265(4)
H25 H 0.8119 0.3284 0.2439 1.000 4 e ? calc Uiso 0.03200
C26 C 0.9104(1) 0.4164(2) 0.2295(1) 1.000 4 e ? d Uani 0.0345(5)
H26 H 0.9037 0.4038 0.1845 1.000 4 e ? calc Uiso 0.04100
C27 C 0.9746(1) 0.4794(2) 0.2592(1) 1.000 4 e ? d Uani 0.0359(5)
H27 H 1.0115 0.5111 0.2347 1.000 4 e ? calc Uiso 0.04300
C28 C 0.9847(1) 0.4959(2) 0.3248(1) 1.000 4 e ? d Uani 0.0310(4)
H28 H 1.0291 0.5380 0.3455 1.000 4 e ? calc Uiso 0.03700
C29 C 0.9303(1) 0.4512(2) 0.3606(1) 1.000 4 e ? d Uani 0.0243(4)
H29 H 0.9378 0.4632 0.4057 1.000 4 e ? calc Uiso 0.02900
C30 C 0.7563(1) 0.6165(2) 0.4183(1) 1.000 4 e ? d Uani 0.0277(4)
C31 C 0.6833(1) 0.4844(2) 0.5000(1) 1.000 4 e ? d Uani 0.0269(4)
Li1 Li 0.9768(2) 0.1298(3) 0.4899(2) 1.000 4 e ? d Uani 0.0273(7)
O4 O 0.9667(1) -0.0040(1) 0.5548(1) 1.000 4 e ? d Uani 0.0256(3)
O5 O 1.0236(1) 0.2936(2) 0.5234(1) 1.000 4 e ? d Uani 0.0344(3)
H5A H 0.9871(19) 0.343(3) 0.5240(17) 1.000 4 e ? d Uiso 0.069(11)
H5B H 1.0552(19) 0.338(3) 0.5100(16) 1.000 4 e ? d Uiso 0.058(10)
C32 C 0.9463(2) 0.0288(5) 0.6088(2) 0.583(6) 4 e ? d Uani 0.0234(9)
C33 C 0.9226(6) 0.1602(10) 0.6271(5) 0.583(6) 4 e ? d Uani 0.0297(17)
H33A H 0.8748 0.1869 0.6003 0.583(6) 4 e ? calc Uiso 0.03600
H33B H 0.9626 0.2248 0.6227 0.583(6) 4 e ? calc Uiso 0.03600
C34 C 0.9108(3) 0.1453(5) 0.6978(2) 0.583(6) 4 e ? d Uani 0.0541(14)
H34A H 0.9518 0.1902 0.7262 0.583(6) 4 e ? calc Uiso 0.06500
H34B H 0.8613 0.1825 0.7047 0.583(6) 4 e ? calc Uiso 0.06500
C35 C 0.9128(12) 0.002(2) 0.7117(14) 0.583(6) 4 e ? d Uani 0.046(3)
H35A H 0.9468 -0.0177 0.7519 0.583(6) 4 e ? calc Uiso 0.05500
H35B H 0.8613 -0.0316 0.7149 0.583(6) 4 e ? calc Uiso 0.05500
C36 C 0.9605(9) -0.1892(10) 0.6530(5) 0.583(6) 4 e ? d Uani 0.042(2)
H36A H 0.9132 -0.2394 0.6468 0.583(6) 4 e ? calc Uiso 0.06300
H36B H 0.9916 -0.2153 0.6930 0.583(6) 4 e ? calc Uiso 0.06300
H36C H 0.9887 -0.2050 0.6172 0.583(6) 4 e ? calc Uiso 0.06300
N1 N 0.9428(2) -0.0545(3) 0.6557(2) 0.583(6) 4 e ? d Uani 0.0296(9)
C32' C 0.9499(3) -0.0375(8) 0.6078(3) 0.417(6) 4 e ? d Uani 0.0270(14)
C33' C 0.9565(13) -0.1694(14) 0.6382(7) 0.417(6) 4 e ? d Uani 0.046(4)
H33C H 1.0089 -0.2034 0.6402 0.417(6) 4 e ? calc Uiso 0.05500
H33D H 0.9206 -0.2308 0.6139 0.417(6) 4 e ? calc Uiso 0.05500
C34' C 0.9367(6) -0.1485(9) 0.7046(4) 0.417(6) 4 e ? d Uani 0.079(3)
H34C H 0.9784 -0.1790 0.7374 0.417(6) 4 e ? calc Uiso 0.09500
H34D H 0.8895 -0.1952 0.7101 0.417(6) 4 e ? calc Uiso 0.09500
C35' C 0.9258(19) -0.004(3) 0.710(2) 0.417(6) 4 e ? d Uani 0.046(3)
H35C H 0.8769 0.0148 0.7252 0.417(6) 4 e ? calc Uiso 0.05500
H35D H 0.9676 0.0338 0.7402 0.417(6) 4 e ? calc Uiso 0.05500
C36' C 0.9106(11) 0.1803(15) 0.6333(9) 0.417(6) 4 e ? d Uani 0.044(4)
H36D H 0.9537 0.2325 0.6529 0.417(6) 4 e ? calc Uiso 0.06500
H36E H 0.8647 0.2056 0.6510 0.417(6) 4 e ? calc Uiso 0.06500
H36F H 0.9026 0.1943 0.5869 0.417(6) 4 e ? calc Uiso 0.06500
N1' N 0.9261(3) 0.0470(5) 0.6464(3) 0.417(6) 4 e ? d Uani 0.0330(14)
C37 C 0.4981(2) 0.7109(3) 0.4461(1) 1.000 4 e ? d Uani 0.0541(7)
H37A H 0.5035 0.6226 0.4642 1.000 4 e ? calc Uiso 0.06500
H37B H 0.4669 0.7619 0.4722 1.000 4 e ? calc Uiso 0.06500
Cl2 Cl 0.5888(0) 0.7819(1) 0.4506(0) 1.000 4 e ? d Uani 0.0636(2)
Cl3 Cl 0.4514(1) 0.7028(1) 0.3673(0) 1.000 4 e ? d Uani 0.0674(2)
C38 C 0.7653(8) 0.4709(11) 0.6659(5) 0.542(5) 4 e ? d Uani 0.075(3)
H38A H 0.7962 0.4642 0.6306 0.542(5) 4 e ? calc Uiso 0.09000
H38B H 0.7205 0.4139 0.6557 0.542(5) 4 e ? calc Uiso 0.09000
Cl4 Cl 0.7357(2) 0.6265(3) 0.6718(2) 0.542(5) 4 e ? d Uani 0.1182(12)
Cl5 Cl 0.8201(2) 0.4187(3) 0.7379(1) 0.542(5) 4 e ? d Uani 0.0893(10)
C38' C 0.7878(13) 0.5074(17) 0.6743(9) 0.458(5) 4 e ? d Uani 0.148(9)
H38C H 0.8432 0.4996 0.6733 0.458(5) 4 e ? calc Uiso 0.17800
H38D H 0.7621 0.5058 0.6295 0.458(5) 4 e ? calc Uiso 0.17800
Cl4' Cl 0.7710(5) 0.6529(4) 0.7065(3) 0.458(5) 4 e ? d Uani 0.156(2)
Cl5' Cl 0.7590(4) 0.3760(3) 0.7128(2) 0.458(5) 4 e ? d Uani 0.142(2)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ru ? 1.200
Cl ? 1.200
O ? 1.200
C ? 1.200
H ? 1.200
Li ? 1.200
N ? 1.200
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C31 Ru1 C30 . . . 89.90(8) no
C31 Ru1 C4 . . . 121.97(8) no
C30 Ru1 C4 . . . 99.05(8) no
C31 Ru1 C3 . . . 94.17(8) no
C30 Ru1 C3 . . . 129.04(8) no
C4 Ru1 C3 . . . 38.57(6) no
C31 Ru1 C5 . . . 157.88(8) no
C30 Ru1 C5 . . . 101.88(7) no
C4 Ru1 C5 . . . 38.17(6) no
C3 Ru1 C5 . . . 63.85(6) no
C31 Ru1 C2 . . . 101.99(7) no
C30 Ru1 C2 . . . 162.11(8) no
C4 Ru1 C2 . . . 63.34(6) no
C3 Ru1 C2 . . . 37.78(6) no
C5 Ru1 C2 . . . 62.69(6) no
C31 Ru1 C1 . . . 136.02(7) no
C30 Ru1 C1 . . . 134.08(7) no
C4 Ru1 C1 . . . 60.36(6) no
C3 Ru1 C1 . . . 60.39(6) no
C5 Ru1 C1 . . . 35.88(6) no
C2 Ru1 C1 . . . 35.77(6) no
C31 Ru1 Cl1 . . . 96.55(7) no
C30 Ru1 Cl1 . . . 91.32(7) no
C4 Ru1 Cl1 . . . 139.83(5) no
C3 Ru1 Cl1 . . . 138.21(5) no
C5 Ru1 Cl1 . . . 101.77(5) no
C2 Ru1 Cl1 . . . 100.42(5) no
C1 Ru1 Cl1 . . . 84.72(4) no
C1 O1 Li1 . . . 168.58(17) no
O1 C1 C2 . . . 127.23(16) no
O1 C1 C5 . . . 126.72(16) no
C2 C1 C5 . . . 105.89(15) no
O1 C1 Ru1 . . . 133.51(13) no
C2 C1 Ru1 . . . 64.23(10) no
C5 C1 Ru1 . . . 63.54(9) no
C3 C2 C1 . . . 108.14(15) no
C3 C2 C6 . . . 127.08(16) no
C1 C2 C6 . . . 122.70(16) no
C3 C2 Ru1 . . . 68.22(10) no
C1 C2 Ru1 . . . 80.0(1) no
C6 C2 Ru1 . . . 130.71(13) no
C2 C3 C4 . . . 108.07(15) no
C2 C3 C12 . . . 127.78(16) no
C4 C3 C12 . . . 123.80(16) no
C2 C3 Ru1 . . . 74.0(1) no
C4 C3 Ru1 . . . 70.62(10) no
C12 C3 Ru1 . . . 126.27(13) no
C3 C4 C5 . . . 108.29(15) no
C3 C4 C18 . . . 124.99(16) no
C5 C4 C18 . . . 124.41(16) no
C3 C4 Ru1 . . . 70.81(10) no
C5 C4 Ru1 . . . 73.24(10) no
C18 C4 Ru1 . . . 135.41(13) no
C4 C5 C1 . . . 107.57(15) no
C4 C5 C24 . . . 126.69(16) no
C1 C5 C24 . . . 124.09(15) no
C4 C5 Ru1 . . . 68.6(1) no
C1 C5 Ru1 . . . 80.58(10) no
C24 C5 Ru1 . . . 128.01(12) no
C7 C6 C11 . . . 118.52(18) no
C7 C6 C2 . . . 122.99(18) no
C11 C6 C2 . . . 118.47(17) no
C8 C7 C6 . . . 120.9(2) no
C8 C7 H7 . . . 119.60 no
C6 C7 H7 . . . 119.60 no
C9 C8 C7 . . . 119.8(2) no
C9 C8 H8 . . . 120.10 no
C7 C8 H8 . . . 120.10 no
C10 C9 C8 . . . 120.0(2) no
C10 C9 H9 . . . 120.00 no
C8 C9 H9 . . . 120.00 no
C9 C10 C11 . . . 120.1(2) no
C9 C10 H10 . . . 119.90 no
C11 C10 H10 . . . 119.90 no
C10 C11 C6 . . . 120.6(2) no
C10 C11 H11 . . . 119.70 no
C6 C11 H11 . . . 119.70 no
C17 C12 C13 . . . 118.89(18) no
C17 C12 C3 . . . 120.05(17) no
C13 C12 C3 . . . 120.98(17) no
C14 C13 C12 . . . 120.6(2) no
C14 C13 H13 . . . 119.70 no
C12 C13 H13 . . . 119.70 no
C13 C14 C15 . . . 120.2(2) no
C13 C14 H14 . . . 119.90 no
C15 C14 H14 . . . 119.90 no
C16 C15 C14 . . . 119.9(2) no
C16 C15 H15 . . . 120.00 no
C14 C15 H15 . . . 120.00 no
C15 C16 C17 . . . 120.2(2) no
C15 C16 H16 . . . 119.90 no
C17 C16 H16 . . . 119.90 no
C16 C17 C12 . . . 120.2(2) no
C16 C17 H17 . . . 119.90 no
C12 C17 H17 . . . 119.90 no
C23 C18 C19 . . . 119.11(17) no
C23 C18 C4 . . . 123.84(17) no
C19 C18 C4 . . . 116.60(16) no
C20 C19 C18 . . . 120.37(19) no
C20 C19 H19 . . . 119.80 no
C18 C19 H19 . . . 119.80 no
C21 C20 C19 . . . 120.2(2) no
C21 C20 H20 . . . 119.90 no
C19 C20 H20 . . . 119.90 no
C20 C21 C22 . . . 119.72(19) no
C20 C21 H21 . . . 120.10 no
C22 C21 H21 . . . 120.10 no
C21 C22 C23 . . . 120.8(2) no
C21 C22 H22 . . . 119.60 no
C23 C22 H22 . . . 119.60 no
C18 C23 C22 . . . 119.8(2) no
C18 C23 H23 . . . 120.10 no
C22 C23 H23 . . . 120.10 no
C29 C24 C25 . . . 118.19(17) no
C29 C24 C5 . . . 120.18(16) no
C25 C24 C5 . . . 121.60(17) no
C26 C25 C24 . . . 120.60(19) no
C26 C25 H25 . . . 119.70 no
C24 C25 H25 . . . 119.70 no
C27 C26 C25 . . . 120.5(2) no
C27 C26 H26 . . . 119.80 no
C25 C26 H26 . . . 119.80 no
C28 C27 C26 . . . 119.57(19) no
C28 C27 H27 . . . 120.20 no
C26 C27 H27 . . . 120.20 no
C27 C28 C29 . . . 120.3(2) no
C27 C28 H28 . . . 119.90 no
C29 C28 H28 . . . 119.90 no
C28 C29 C24 . . . 120.84(19) no
C28 C29 H29 . . . 119.60 no
C24 C29 H29 . . . 119.60 no
O2 C30 Ru1 . . . 179.4(2) no
O3 C31 Ru1 . . . 173.8(2) no
O1 Li1 O4 . . 3_756 116.79(18) no
O1 Li1 O4 . . . 119.24(19) no
O4 Li1 O4 3_756 . . 88.42(15) no
O1 Li1 O5 . . . 97.44(17) no
O4 Li1 O5 3_756 . . 121.51(19) no
O4 Li1 O5 . . . 115.38(18) no
O1 Li1 C32' . . 3_756 100.83(19) no
O4 Li1 C32' 3_756 . 3_756 23.80(17) no
O4 Li1 C32' . . 3_756 112.1(2) no
O5 Li1 C32' . . 3_756 110.2(2) no
O1 Li1 Li1 . . 3_756 130.9(2) no
O4 Li1 Li1 3_756 . 3_756 44.33(11) no
O4 Li1 Li1 . . 3_756 44.09(11) no
O5 Li1 Li1 . . 3_756 131.6(2) no
O1 Li1 H5A . . . 79.3(8) no
O4 Li1 H5A 3_756 . . 139.1(9) no
O4 Li1 H5A . . . 117.5(9) no
O5 Li1 H5A . . . 20.2(8) no
C32' Li1 H5A 3_756 . . 122.4(9) no
Li1 Li1 H5A 3_756 . . 148.1(9) no
C32 O4 Li1 . . 3_756 145.6(3) no
C32' O4 Li1 . . . 151.0(4) no
C32 O4 Li1 . . . 119.6(3) no
Li1 O4 Li1 3_756 . . 91.58(15) no
Li1 O5 H5A . . . 104.(3) no
Li1 O5 H5B . . . 130.(2) no
H5A O5 H5B . . . 104.(3) no
O4 C32 N1 . . . 122.7(5) no
O4 C32 C33 . . . 126.4(5) no
N1 C32 C33 . . . 110.8(5) no
C32 C33 C34 . . . 104.0(6) no
C32 C33 H33A . . . 111.00 no
C34 C33 H33A . . . 111.00 no
C32 C33 H33B . . . 111.00 no
C34 C33 H33B . . . 111.00 no
H33A C33 H33B . . . 109.00 no
C35 C34 C33 . . . 106.4(12) no
C35 C34 H34A . . . 110.50 no
C33 C34 H34A . . . 110.50 no
C35 C34 H34B . . . 110.50 no
C33 C34 H34B . . . 110.50 no
H34A C34 H34B . . . 108.60 no
N1 C35 C34 . . . 103.4(16) no
N1 C35 H35A . . . 111.10 no
C34 C35 H35A . . . 111.10 no
N1 C35 H35B . . . 111.10 no
C34 C35 H35B . . . 111.10 no
H35A C35 H35B . . . 109.00 no
N1 C36 H36A . . . 109.50 no
N1 C36 H36B . . . 109.50 no
H36A C36 H36B . . . 109.50 no
N1 C36 H36C . . . 109.50 no
H36A C36 H36C . . . 109.50 no
H36B C36 H36C . . . 109.50 no
C32 N1 C36 . . . 124.8(6) no
C32 N1 C35 . . . 113.7(10) no
C36 N1 C35 . . . 121.3(11) no
O4 C32' N1' . . . 120.9(7) no
O4 C32' C33' . . . 128.3(8) no
N1' C32' C33' . . . 110.7(8) no
O4 C32' Li1 . . 3_756 39.4(3) no
C32' C33' C34' . . . 104.6(10) no
C32' C33' H33C . . . 110.80 no
C34' C33' H33C . . . 110.80 no
C32' C33' H33D . . . 110.80 no
C34' C33' H33D . . . 110.80 no
H33C C33' H33D . . . 108.90 no
C33' C34' C35' . . . 105.1(17) no
C33' C34' H34C . . . 110.70 no
C35' C34' H34C . . . 110.70 no
C33' C34' H34D . . . 110.70 no
C35' C34' H34D . . . 110.70 no
H34C C34' H34D . . . 108.80 no
N1' C35' C34' . . . 106.(3) no
N1' C35' H35C . . . 110.50 no
C34' C35' H35C . . . 110.50 no
N1' C35' H35D . . . 110.50 no
C34' C35' H35D . . . 110.50 no
H35C C35' H35D . . . 108.70 no
N1' C36' H36D . . . 109.50 no
N1' C36' H36E . . . 109.50 no
H36D C36' H36E . . . 109.50 no
N1' C36' H36F . . . 109.50 no
H36D C36' H36F . . . 109.50 no
H36E C36' H36F . . . 109.50 no
C32' N1' C36' . . . 126.7(9) no
C32' N1' C35' . . . 112.2(16) no
C36' N1' C35' . . . 120.7(17) no
Cl3 C37 Cl2 . . . 112.10(15) no
Cl3 C37 H37A . . . 109.20 no
Cl2 C37 H37A . . . 109.20 no
Cl3 C37 H37B . . . 109.20 no
Cl2 C37 H37B . . . 109.20 no
H37A C37 H37B . . . 107.90 no
Cl4 C38 Cl5 . . . 111.3(6) no
Cl4 C38 H38A . . . 109.40 no
Cl5 C38 H38A . . . 109.40 no
Cl4 C38 H38B . . . 109.40 no
Cl5 C38 H38B . . . 109.40 no
H38A C38 H38B . . . 108.00 no
Cl4' C38' Cl5' . . . 115.9(9) no
Cl4' C38' H38C . . . 108.30 no
Cl5' C38' H38C . . . 108.30 no
Cl4' C38' H38D . . . 108.30 no
Cl5' C38' H38D . . . 108.30 no
H38C C38' H38D . . . 107.40 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C31 . . 1.888(2) no
Ru1 C30 . . 1.902(2) no
Ru1 C4 . . 2.1774(17) no
Ru1 C3 . . 2.1800(17) no
Ru1 C5 . . 2.2394(17) no
Ru1 C2 . . 2.2566(19) no
Ru1 C1 . . 2.4677(18) no
Ru1 Cl1 . . 2.4712(5) no
O1 C1 . . 1.251(2) no
O1 Li1 . . 1.858(4) no
O2 C30 . . 1.133(3) no
O3 C31 . . 1.141(3) no
C1 C2 . . 1.465(2) no
C1 C5 . . 1.466(2) no
C2 C3 . . 1.438(2) no
C2 C6 . . 1.484(2) no
C3 C4 . . 1.439(2) no
C3 C12 . . 1.486(2) no
C4 C5 . . 1.445(2) no
C4 C18 . . 1.485(2) no
C5 C24 . . 1.484(2) no
C6 C7 . . 1.392(3) no
C6 C11 . . 1.395(3) no
C7 C8 . . 1.390(3) no
C7 H7 . . 0.9500 no
C8 C9 . . 1.387(4) no
C8 H8 . . 0.9500 no
C9 C10 . . 1.378(4) no
C9 H9 . . 0.9500 no
C10 C11 . . 1.395(3) no
C10 H10 . . 0.9500 no
C11 H11 . . 0.9500 no
C12 C17 . . 1.395(3) no
C12 C13 . . 1.400(3) no
C13 C14 . . 1.380(3) no
C13 H13 . . 0.9500 no
C14 C15 . . 1.387(4) no
C14 H14 . . 0.9500 no
C15 C16 . . 1.382(4) no
C15 H15 . . 0.9500 no
C16 C17 . . 1.392(3) no
C16 H16 . . 0.9500 no
C17 H17 . . 0.9500 no
C18 C23 . . 1.387(3) no
C18 C19 . . 1.394(3) no
C19 C20 . . 1.389(3) no
C19 H19 . . 0.9500 no
C20 C21 . . 1.375(3) no
C20 H20 . . 0.9500 no
C21 C22 . . 1.377(3) no
C21 H21 . . 0.9500 no
C22 C23 . . 1.391(3) no
C22 H22 . . 0.9500 no
C23 H23 . . 0.9500 no
C24 C29 . . 1.396(3) no
C24 C25 . . 1.400(3) no
C25 C26 . . 1.389(3) no
C25 H25 . . 0.9500 no
C26 C27 . . 1.383(4) no
C26 H26 . . 0.9500 no
C27 C28 . . 1.383(3) no
C27 H27 . . 0.9500 no
C28 C29 . . 1.390(3) no
C28 H28 . . 0.9500 no
C29 H29 . . 0.9500 no
Li1 O4 . 3_756 1.966(4) no
Li1 O4 . . 1.975(4) no
Li1 O5 . . 1.975(4) no
Li1 C32' . 3_756 2.765(8) no
Li1 Li1 . 3_756 2.825(7) no
Li1 H5A . . 2.32(4) no
O4 C32' . . 1.250(7) no
O4 C32 . . 1.292(5) no
O5 H5A . . 0.83(3) no
O5 H5B . . 0.81(3) no
C32 N1 . . 1.321(6) no
C32 C33 . . 1.491(10) no
C33 C34 . . 1.546(11) no
C33 H33A . . 0.9900 no
C33 H33B . . 0.9900 no
C34 C35 . . 1.51(2) no
C34 H34A . . 0.9900 no
C34 H34B . . 0.9900 no
C35 N1 . . 1.48(3) no
C35 H35A . . 0.9900 no
C35 H35B . . 0.9900 no
C36 N1 . . 1.432(11) no
C36 H36A . . 0.9800 no
C36 H36B . . 0.9800 no
C36 H36C . . 0.9800 no
C32' N1' . . 1.306(9) no
C32' C33' . . 1.506(9) no
C33' C34' . . 1.509(15) no
C33' H33C . . 0.9900 no
C33' H33D . . 0.9900 no
C34' C35' . . 1.51(4) no
C34' H34C . . 0.9900 no
C34' H34D . . 0.9900 no
C35' N1' . . 1.44(4) no
C35' H35C . . 0.9900 no
C35' H35D . . 0.9900 no
C36' N1' . . 1.426(14) no
C36' H36D . . 0.9800 no
C36' H36E . . 0.9800 no
C36' H36F . . 0.9800 no
C37 Cl3 . . 1.752(3) no
C37 Cl2 . . 1.760(3) no
C37 H37A . . 0.9900 no
C37 H37B . . 0.9900 no
C38 Cl4 . . 1.705(11) no
C38 Cl5 . . 1.767(10) no
C38 H38A . . 0.9900 no
C38 H38B . . 0.9900 no
C38' Cl4' . . 1.696(17) no
C38' Cl5' . . 1.700(18) no
C38' H38C . . 0.9900 no
C38' H38D . . 0.9900 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5A Cl1 . . . 0.83(3) 2.55(3) 3.3749(19) 176.(3) no
O5 H5B Cl1 . . 3_766 0.81(3) 2.48(3) 3.2668(18) 166.(3) no
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
Li1 O1 C1 C2 . . . . -24.0(9) no
Li1 O1 C1 C5 . . . . 150.9(8) no
Li1 O1 C1 Ru1 . . . . 64.2(9) no
O1 C1 C2 C3 . . . . -170.62(17) no
C5 C1 C2 C3 . . . . 13.66(19) no
Ru1 C1 C2 C3 . . . . 62.98(12) no
O1 C1 C2 C6 . . . . -6.0(3) no
C5 C1 C2 C6 . . . . 178.32(16) no
Ru1 C1 C2 C6 . . . . -132.36(18) no
O1 C1 C2 Ru1 . . . . 126.39(18) no
C5 C1 C2 Ru1 . . . . -49.32(12) no
C1 C2 C3 C4 . . . . -8.0(2) no
C6 C2 C3 C4 . . . . -171.84(17) no
Ru1 C2 C3 C4 . . . . 62.82(12) no
C1 C2 C3 C12 . . . . 165.33(17) no
C6 C2 C3 C12 . . . . 1.5(3) no
Ru1 C2 C3 C12 . . . . -123.80(19) no
C1 C2 C3 Ru1 . . . . -70.87(13) no
C6 C2 C3 Ru1 . . . . 125.34(19) no
C2 C3 C4 C5 . . . . -0.91(19) no
C12 C3 C4 C5 . . . . -174.62(16) no
Ru1 C3 C4 C5 . . . . 64.11(12) no
C2 C3 C4 C18 . . . . 162.38(17) no
C12 C3 C4 C18 . . . . -11.3(3) no
Ru1 C3 C4 C18 . . . . -132.60(17) no
C2 C3 C4 Ru1 . . . . -65.03(12) no
C12 C3 C4 Ru1 . . . . 121.27(17) no
C3 C4 C5 C1 . . . . 9.49(19) no
C18 C4 C5 C1 . . . . -153.92(16) no
Ru1 C4 C5 C1 . . . . 72.03(12) no
C3 C4 C5 C24 . . . . 175.25(16) no
C18 C4 C5 C24 . . . . 11.8(3) no
Ru1 C4 C5 C24 . . . . -122.20(17) no
C3 C4 C5 Ru1 . . . . -62.55(12) no
C18 C4 C5 Ru1 . . . . 134.04(17) no
O1 C1 C5 C4 . . . . 170.11(17) no
C2 C1 C5 C4 . . . . -14.14(19) no
Ru1 C1 C5 C4 . . . . -63.86(11) no
O1 C1 C5 C24 . . . . 3.9(3) no
C2 C1 C5 C24 . . . . 179.63(16) no
Ru1 C1 C5 C24 . . . . 129.91(18) no
O1 C1 C5 Ru1 . . . . -126.02(18) no
C2 C1 C5 Ru1 . . . . 49.72(12) no
C3 C2 C6 C7 . . . . -66.7(3) no
C1 C2 C6 C7 . . . . 131.6(2) no
Ru1 C2 C6 C7 . . . . 25.4(3) no
C3 C2 C6 C11 . . . . 112.2(2) no
C1 C2 C6 C11 . . . . -49.5(3) no
Ru1 C2 C6 C11 . . . . -155.74(15) no
C11 C6 C7 C8 . . . . 0.7(3) no
C2 C6 C7 C8 . . . . 179.6(2) no
C6 C7 C8 C9 . . . . 0.0(4) no
C7 C8 C9 C10 . . . . -0.9(4) no
C8 C9 C10 C11 . . . . 1.0(4) no
C9 C10 C11 C6 . . . . -0.3(3) no
C7 C6 C11 C10 . . . . -0.6(3) no
C2 C6 C11 C10 . . . . -179.55(19) no
C2 C3 C12 C17 . . . . -40.6(3) no
C4 C3 C12 C17 . . . . 131.8(2) no
Ru1 C3 C12 C17 . . . . -138.46(16) no
C2 C3 C12 C13 . . . . 142.7(2) no
C4 C3 C12 C13 . . . . -44.9(3) no
Ru1 C3 C12 C13 . . . . 44.9(2) no
C17 C12 C13 C14 . . . . 0.1(3) no
C3 C12 C13 C14 . . . . 176.76(19) no
C12 C13 C14 C15 . . . . -0.4(3) no
C13 C14 C15 C16 . . . . 0.4(4) no
C14 C15 C16 C17 . . . . 0.0(4) no
C15 C16 C17 C12 . . . . -0.3(3) no
C13 C12 C17 C16 . . . . 0.3(3) no
C3 C12 C17 C16 . . . . -176.48(19) no
C3 C4 C18 C23 . . . . 130.3(2) no
C5 C4 C18 C23 . . . . -69.0(3) no
Ru1 C4 C18 C23 . . . . 32.4(3) no
C3 C4 C18 C19 . . . . -57.5(2) no
C5 C4 C18 C19 . . . . 103.2(2) no
Ru1 C4 C18 C19 . . . . -155.45(15) no
C23 C18 C19 C20 . . . . 1.9(3) no
C4 C18 C19 C20 . . . . -170.67(18) no
C18 C19 C20 C21 . . . . -0.7(3) no
C19 C20 C21 C22 . . . . -1.1(3) no
C20 C21 C22 C23 . . . . 1.7(4) no
C19 C18 C23 C22 . . . . -1.3(3) no
C4 C18 C23 C22 . . . . 170.6(2) no
C21 C22 C23 C18 . . . . -0.4(4) no
C4 C5 C24 C29 . . . . 138.78(19) no
C1 C5 C24 C29 . . . . -57.7(2) no
Ru1 C5 C24 C29 . . . . 48.5(2) no
C4 C5 C24 C25 . . . . -43.4(3) no
C1 C5 C24 C25 . . . . 120.2(2) no
Ru1 C5 C24 C25 . . . . -133.64(16) no
C29 C24 C25 C26 . . . . -0.7(3) no
C5 C24 C25 C26 . . . . -178.61(19) no
C24 C25 C26 C27 . . . . -0.1(3) no
C25 C26 C27 C28 . . . . 0.9(4) no
C26 C27 C28 C29 . . . . -0.9(3) no
C27 C28 C29 C24 . . . . 0.1(3) no
C25 C24 C29 C28 . . . . 0.7(3) no
C5 C24 C29 C28 . . . . 178.63(18) no
C1 O1 Li1 O4 . . . 3_756 141.7(8) no
C1 O1 Li1 O4 . . . . 37.4(10) no
C1 O1 Li1 O5 . . . . -87.3(9) no
C1 O1 Li1 C32' . . . 3_756 160.4(8) no
C1 O1 Li1 Li1 . . . 3_756 90.2(9) no
Li1 O4 C32 N1 3_756 . . . -23.4(6) no
Li1 O4 C32 N1 . . . . -175.9(3) no
Li1 O4 C32 C33 3_756 . . . 157.9(6) no
Li1 O4 C32 C33 . . . . 5.3(7) no
O4 C32 C33 C34 . . . . -175.8(4) no
N1 C32 C33 C34 . . . . 5.3(8) no
C32 C33 C34 C35 . . . . -11.3(12) no
C33 C34 C35 N1 . . . . 12.7(15) no
O4 C32 N1 C36 . . . . -0.2(10) no
C33 C32 N1 C36 . . . . 178.7(9) no
O4 C32 N1 C35 . . . . -175.8(10) no
C33 C32 N1 C35 . . . . 3.1(11) no
C34 C35 N1 C32 . . . . -10.2(16) no
C34 C35 N1 C36 . . . . 174.(1) no
Li1 O4 C32' N1' 3_756 . . . 166.4(4) no
Li1 O4 C32' N1' . . . . -0.5(10) no
Li1 O4 C32' C33' 3_756 . . . -10.4(13) no
Li1 O4 C32' C33' . . . . -177.3(12) no
Li1 O4 C32' Li1 . . . 3_756 -166.9(7) no
O4 C32' C33' C34' . . . . 173.8(8) no
N1' C32' C33' C34' . . . . -3.3(17) no
Li1 C32' C33' C34' 3_756 . . . 167.2(13) no
C32' C33' C34' C35' . . . . -4.(2) no
C33' C34' C35' N1' . . . . 10.(2) no
O4 C32' N1' C36' . . . . 5.1(13) no
C33' C32' N1' C36' . . . . -177.6(15) no
Li1 C32' N1' C36' 3_756 . . . 28.4(18) no
O4 C32' N1' C35' . . . . -167.3(15) no
C33' C32' N1' C35' . . . . 10.0(18) no
Li1 C32' N1' C35' 3_756 . . . -143.9(17) no
C34' C35' N1' C32' . . . . -12.(2) no
C34' C35' N1' C36' . . . . 174.6(14) no
