#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/37/4513731.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_4513731
loop_
_publ_author_name
'Crochet, Aurélien'
'Brog, Jean-Pierre'
'Fromm, Katharina M.'
_publ_section_title
;
 Mixed Metal Multinuclear Cr(III) Cage Compounds and Coordination Polymers
 Based on Unsubstituted Phenolate: Design, Synthesis, Mechanism, and
 Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              189
_journal_paper_doi               10.1021/acs.cgd.5b01084
_journal_volume                  16
_journal_year                    2016
_chemical_formula_moiety         'C72 H96 Cl2 Cr4 Li6 O22, 2(C4 H8 O)'
_chemical_formula_sum            'C80 H112 Cl2 Cr4 Li6 O24'
_chemical_formula_weight         1778.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.203(2)
_cell_angle_beta                 109.4220(10)
_cell_angle_gamma                115.8690(10)
_cell_formula_units_Z            1
_cell_length_a                   13.6390(3)
_cell_length_b                   14.4630(3)
_cell_length_c                   14.3910(3)
_cell_measurement_reflns_used    69529
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      1.59
_cell_volume                     2266.23(10)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2009)'
_computing_data_collection       'X-Area (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32(Stoe & Cie, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78195
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.523
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.4304
_exptl_absorpt_correction_T_min  0.4184
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.085
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0677P)²+12.4497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6514
_reflns_number_total             7833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           tetramer_of_Cr
_cod_depositor_comments
'Adding full bibliography for 4513725--4513731.cif.'
_cod_original_cell_volume        2266.22(9)
_cod_database_code               4513731
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cl1 Cl 0.09202(11) 0.50773(11) 0.25502(10) 0.0257(3) Uani 1 1 d . .
Cr1 Cr 0.39588(6) 0.50840(6) 0.51814(5) 0.01101(19) Uani 1 1 d . .
Cr2 Cr 0.36883(6) 0.44372(6) 0.29244(5) 0.01211(19) Uani 1 1 d . .
O1 O 0.6082(3) 0.3804(3) 0.3925(2) 0.0185(7) Uani 1 1 d . .
O2 O 0.3281(3) 0.5083(2) 0.1858(2) 0.0164(7) Uani 1 1 d . .
O3 O 0.2238(3) 0.4041(3) 0.4648(2) 0.0181(7) Uani 1 1 d . .
O4 O 0.3783(3) 0.3333(3) 0.2043(3) 0.0202(7) Uani 1 1 d . .
O5 O 0.6924(3) 0.8039(3) 0.5722(3) 0.0310(9) Uani 1 1 d . .
O6 O -0.0376(3) 0.2466(3) 0.2810(3) 0.0329(9) Uani 1 1 d . .
O7 O 0.3726(3) 0.5529(3) 0.3948(2) 0.0166(7) Uani 1 1 d . .
O8 O 0.5514(3) 0.5282(2) 0.3522(2) 0.0158(7) Uani 1 1 d . .
O9 O 0.4197(3) 0.4052(2) 0.4263(2) 0.0146(7) Uani 1 1 d . .
O10 O 0.1940(3) 0.3457(3) 0.2386(3) 0.0192(7) Uani 1 1 d . .
O11 O 0.0197(4) 0.3301(3) 0.0169(3) 0.0367(10) Uani 1 1 d . .
O12 O 0.6208(4) 0.4038(4) 0.1703(3) 0.0358(10) Uani 1 1 d . .
C11 C 0.5967(4) 0.2858(4) 0.4034(4) 0.0169(10) Uani 1 1 d . .
C12 C 0.6791(5) 0.2820(4) 0.4882(4) 0.0249(11) Uani 1 1 d . .
H12 H 0.7475 0.3483 0.5405 0.030 Uiso 1 1 calc R U
C13 C 0.6638(6) 0.1834(5) 0.4981(5) 0.0326(13) Uani 1 1 d . .
H13 H 0.7210 0.1827 0.5574 0.039 Uiso 1 1 calc R U
C14 C 0.5650(6) 0.0852(5) 0.4218(5) 0.0346(13) Uani 1 1 d . .
H14 H 0.5523 0.0173 0.4295 0.042 Uiso 1 1 calc R U
C15 C 0.4856(5) 0.0888(5) 0.3343(5) 0.0354(14) Uani 1 1 d . .
H15 H 0.4204 0.0226 0.2797 0.043 Uiso 1 1 calc R U
C16 C 0.4996(5) 0.1869(4) 0.3253(4) 0.0269(11) Uani 1 1 d . .
H16 H 0.4429 0.1875 0.2655 0.032 Uiso 1 1 calc R U
C21 C 0.4003(4) 0.6137(4) 0.1994(4) 0.0185(10) Uani 1 1 d . .
C22 C 0.5068(5) 0.6497(5) 0.1866(4) 0.0273(12) Uani 1 1 d . .
H22 H 0.5307 0.5993 0.1698 0.033 Uiso 1 1 calc R U
C23 C 0.5780(6) 0.7586(5) 0.1983(5) 0.0398(15) Uani 1 1 d . .
H23 H 0.6501 0.7823 0.1896 0.048 Uiso 1 1 calc R U
C24 C 0.5443(6) 0.8323(5) 0.2225(5) 0.0448(16) Uani 1 1 d . .
H24 H 0.5929 0.9065 0.2300 0.054 Uiso 1 1 calc R U
C25 C 0.4401(6) 0.7983(5) 0.2358(5) 0.0375(14) Uani 1 1 d . .
H25 H 0.4175 0.8495 0.2529 0.045 Uiso 1 1 calc R U
C26 C 0.3680(5) 0.6903(4) 0.2244(4) 0.0235(11) Uani 1 1 d . .
H26 H 0.2961 0.6678 0.2336 0.028 Uiso 1 1 calc R U
C31 C 0.1696(4) 0.3744(4) 0.5279(4) 0.0185(10) Uani 1 1 d . .
C32 C 0.1667(5) 0.2886(5) 0.5627(4) 0.0292(12) Uani 1 1 d . .
H32 H 0.2065 0.2538 0.5451 0.035 Uiso 1 1 calc R U
C33 C 0.1050(6) 0.2530(6) 0.6239(5) 0.0466(18) Uani 1 1 d . .
H33 H 0.1031 0.1944 0.6474 0.056 Uiso 1 1 calc R U
C34 C 0.0488(7) 0.3023(7) 0.6488(5) 0.059(2) Uani 1 1 d . .
H34 H 0.0077 0.2787 0.6903 0.071 Uiso 1 1 calc R U
C35 C 0.0506(6) 0.3873(7) 0.6142(5) 0.053(2) Uani 1 1 d . .
H35 H 0.0090 0.4202 0.6312 0.064 Uiso 1 1 calc R U
C36 C 0.1121(5) 0.4254(5) 0.5550(5) 0.0332(13) Uani 1 1 d . .
H36 H 0.1148 0.4852 0.5334 0.040 Uiso 1 1 calc R U
C41 C 0.2974(4) 0.2676(4) 0.1047(4) 0.0194(10) Uani 1 1 d . .
C42 C 0.2236(5) 0.1560(4) 0.0823(4) 0.0333(13) Uani 1 1 d . .
H42 H 0.2293 0.1267 0.1375 0.040 Uiso 1 1 calc R U
C43 C 0.1417(6) 0.0872(5) -0.0205(5) 0.0471(17) Uani 1 1 d . .
H43 H 0.0918 0.0111 -0.0349 0.057 Uiso 1 1 calc R U
C44 C 0.1324(6) 0.1288(6) -0.1016(5) 0.0448(16) Uani 1 1 d . .
H44 H 0.0769 0.0816 -0.1717 0.054 Uiso 1 1 calc R U
C45 C 0.2040(6) 0.2385(5) -0.0800(4) 0.0393(15) Uani 1 1 d . .
H45 H 0.1972 0.2676 -0.1355 0.047 Uiso 1 1 calc R U
C46 C 0.2868(5) 0.3080(5) 0.0225(4) 0.0285(12) Uani 1 1 d . .
H46 H 0.3366 0.3838 0.0362 0.034 Uiso 1 1 calc R U
C51 C 0.7843(7) 0.9033(6) 0.6562(6) 0.0507(6) Uani 1 1 d . .
H51A H 0.8461 0.8929 0.7055 0.061 Uiso 1 1 calc R U
H51B H 0.7487 0.9302 0.6950 0.061 Uiso 1 1 calc R U
C52 C 0.8391(8) 0.9814(6) 0.6062(6) 0.066(2) Uani 1 1 d . .
H52A H 0.9145 0.9856 0.6089 0.079 Uiso 1 1 calc R U
H52B H 0.8587 1.0553 0.6418 0.079 Uiso 1 1 calc R U
C53 C 0.7431(7) 0.9359(6) 0.4938(6) 0.0554(19) Uani 1 1 d . .
H53A H 0.7190 0.9892 0.4773 0.066 Uiso 1 1 calc R U
H53B H 0.7738 0.9184 0.4446 0.066 Uiso 1 1 calc R U
C54 C 0.6383(7) 0.8351(6) 0.4868(6) 0.0507(6) Uani 1 1 d . .
H54A H 0.5771 0.8501 0.4954 0.061 Uiso 1 1 calc R U
H54B H 0.5989 0.7768 0.4186 0.061 Uiso 1 1 calc R U
C61 C -0.1372(7) 0.2432(6) 0.2983(6) 0.0507(6) Uani 1 1 d . .
H61A H -0.2066 0.2233 0.2316 0.061 Uiso 1 1 calc R U
H61B H -0.1117 0.3144 0.3461 0.061 Uiso 1 1 calc R U
C62 C -0.1706(8) 0.1525(7) 0.3495(6) 0.0642(9) Uani 1 1 d . .
H62A H -0.1216 0.1837 0.4265 0.077 Uiso 1 1 calc R U
H62B H -0.2579 0.1150 0.3329 0.077 Uiso 1 1 calc R U
C63 C -0.1409(8) 0.0765(8) 0.3014(6) 0.0642(9) Uani 1 1 d . .
H63A H -0.1177 0.0390 0.3493 0.077 Uiso 1 1 calc R U
H63B H -0.2106 0.0211 0.2344 0.077 Uiso 1 1 calc R U
C64 C -0.0396(7) 0.1478(6) 0.2846(6) 0.0507(6) Uani 1 1 d . .
H64A H 0.0372 0.1650 0.3420 0.061 Uiso 1 1 calc R U
H64B H -0.0459 0.1102 0.2179 0.061 Uiso 1 1 calc R U
C111 C -0.0520(7) 0.2180(6) 0.0098(6) 0.0507(6) Uani 1 1 d . .
H11C H -0.0821 0.2151 0.0638 0.061 Uiso 1 1 calc R U
H11D H -0.0025 0.1833 0.0203 0.061 Uiso 1 1 calc R U
C112 C -0.1558(8) 0.1609(8) -0.0970(6) 0.0642(9) Uani 1 1 d . .
H11G H -0.1692 0.0885 -0.1287 0.077 Uiso 1 1 calc R U
H11H H -0.2313 0.1509 -0.0943 0.077 Uiso 1 1 calc R U
C113 C -0.1200(8) 0.2328(7) -0.1574(6) 0.0642(9) Uani 1 1 d . .
H11A H -0.1917 0.2232 -0.2155 0.077 Uiso 1 1 calc R U
H11B H -0.0680 0.2204 -0.1856 0.077 Uiso 1 1 calc R U
C114 C -0.0487(7) 0.3454(6) -0.0722(6) 0.0507(6) Uani 1 1 d . .
H11E H 0.0054 0.4023 -0.0920 0.061 Uiso 1 1 calc R U
H11F H -0.1043 0.3661 -0.0589 0.061 Uiso 1 1 calc R U
C121 C 0.7494(8) 0.4661(8) 0.0885(6) 0.0642(9) Uani 1 1 d . .
H12C H 0.7412 0.4742 0.0196 0.077 Uiso 1 1 calc R U
H12D H 0.8332 0.5208 0.1423 0.077 Uiso 1 1 calc R U
C122 C 0.7205(8) 0.3579(8) 0.0857(6) 0.0642(9) Uani 1 1 d . .
H12E H 0.7915 0.3495 0.0973 0.077 Uiso 1 1 calc R U
H12F H 0.6516 0.3029 0.0181 0.077 Uiso 1 1 calc R U
C123 C 0.6860(7) 0.3479(6) 0.1764(6) 0.0507(6) Uani 1 1 d . .
H12G H 0.6340 0.2703 0.1674 0.061 Uiso 1 1 calc R U
H12H H 0.7594 0.3830 0.2444 0.061 Uiso 1 1 calc R U
C124 C 0.6587(7) 0.4786(6) 0.1153(6) 0.0507(6) Uani 1 1 d . .
H12A H 0.6954 0.5546 0.1604 0.061 Uiso 1 1 calc R U
H12B H 0.5880 0.4612 0.0509 0.061 Uiso 1 1 calc R U
Li1 Li 0.1219(7) 0.3764(7) 0.3223(6) 0.0236(18) Uani 1 1 d . .
Li2 Li 0.1536(8) 0.4281(7) 0.1508(6) 0.0247(18) Uani 1 1 d . .
Li3 Li 0.5515(8) 0.4066(7) 0.2653(7) 0.0229(18) Uani 1 1 d . .
H10 H 0.1788 0.2972 0.2140 0.034 Uiso 1 1 d . U
H8 H 0.5828 0.5905 0.3633 0.034 Uiso 1 1 d . U
H9 H 0.3784 0.3395 0.4089 0.034 Uiso 1 1 d . U
H7 H 0.3130 0.5691 0.3671 0.034 Uiso 1 1 d . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3210 0.6240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0000 0.0000 '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
Li2 Cl1 Li1 72.6(3) . .
O3 Cr1 O1 93.48(14) . 2_666
O3 Cr1 O7 92.93(14) . .
O1 Cr1 O7 99.12(14) 2_666 .
O3 Cr1 O8 96.01(13) . 2_666
O1 Cr1 O8 84.29(13) 2_666 2_666
O7 Cr1 O8 170.23(14) . 2_666
O3 Cr1 O9 169.88(14) . 2_666
O1 Cr1 O9 94.51(13) 2_666 2_666
O7 Cr1 O9 91.92(13) . 2_666
O8 Cr1 O9 78.64(13) 2_666 2_666
O3 Cr1 O9 92.99(13) . .
O1 Cr1 O9 173.29(14) 2_666 .
O7 Cr1 O9 78.79(13) . .
O8 Cr1 O9 96.77(13) 2_666 .
O9 Cr1 O9 79.25(13) 2_666 .
O3 Cr1 Li3 97.97(19) . 2_666
O1 Cr1 Li3 40.48(19) 2_666 2_666
O7 Cr1 Li3 138.44(19) . 2_666
O8 Cr1 Li3 43.86(19) 2_666 2_666
O9 Cr1 Li3 84.18(19) 2_666 2_666
O9 Cr1 Li3 139.87(19) . 2_666
O10 Cr2 O2 86.24(14) . .
O10 Cr2 O7 92.60(14) . .
O2 Cr2 O7 90.09(13) . .
O10 Cr2 O4 90.71(14) . .
O2 Cr2 O4 96.04(14) . .
O7 Cr2 O4 173.22(14) . .
O10 Cr2 O8 172.40(14) . .
O2 Cr2 O8 100.18(13) . .
O7 Cr2 O8 91.48(13) . .
O4 Cr2 O8 84.59(13) . .
O10 Cr2 O9 96.76(13) . .
O2 Cr2 O9 167.88(13) . .
O7 Cr2 O9 78.07(12) . .
O4 Cr2 O9 95.66(13) . .
O8 Cr2 O9 77.82(12) . .
O10 Cr2 Li2 43.4(2) . .
O2 Cr2 Li2 43.7(2) . .
O7 Cr2 Li2 84.94(19) . .
O4 Cr2 Li2 101.5(2) . .
O8 Cr2 Li2 143.5(2) . .
O9 Cr2 Li2 136.0(2) . .
O10 Cr2 Li3 130.9(2) . .
O2 Cr2 Li3 103.22(19) . .
O7 Cr2 Li3 134.6(2) . .
O4 Cr2 Li3 40.9(2) . .
O8 Cr2 Li3 43.8(2) . .
O9 Cr2 Li3 83.72(18) . .
Li2 Cr2 Li3 133.6(2) . .
C11 O1 Li3 127.1(4) . .
C11 O1 Cr1 128.4(3) . 2_666
Li3 O1 Cr1 97.8(3) . 2_666
C21 O2 Cr2 121.9(3) . .
C21 O2 Li2 128.9(4) . .
Cr2 O2 Li2 93.1(3) . .
C31 O3 Li1 117.7(4) . .
C31 O3 Cr1 123.0(3) . .
Li1 O3 Cr1 116.8(3) . .
C41 O4 Li3 128.4(4) . .
C41 O4 Cr2 126.3(3) . .
Li3 O4 Cr2 96.6(3) . .
C51 O5 C54 105.8(5) . .
C64 O6 C61 108.4(5) . .
C64 O6 Li1 116.7(5) . .
C61 O6 Li1 127.1(5) . .
Cr1 O7 Cr2 104.49(15) . .
Cr1 O7 H7 122.0(3) . .
Cr2 O7 H7 114.0(2) . .
Cr1 O8 Li3 92.5(3) 2_666 .
Cr1 O8 Cr2 103.34(14) 2_666 .
Li3 O8 Cr2 92.2(3) . .
Cr1 O8 H8 112.2(3) 2_666 .
Li3 O8 H8 133.9(4) . .
Cr2 O8 H8 117.0(3) . .
Cr1 O9 Cr1 100.75(13) 2_666 .
Cr1 O9 Cr2 100.20(13) 2_666 .
Cr1 O9 Cr2 97.53(13) . .
Cr1 O9 H9 124.8(3) 2_666 .
Cr1 O9 H9 122.1(3) . .
Cr2 O9 H9 106.2(3) . .
Li1 O10 Cr2 116.0(3) . .
Li1 O10 Li2 92.3(4) . .
Cr2 O10 Li2 93.5(3) . .
Li1 O10 H10 123.9(4) . .
Cr2 O10 H10 109.7(3) . .
Li2 O10 H10 116.0(4) . .
C114 O11 C111 107.6(5) . .
C114 O11 Li2 133.7(5) . .
C111 O11 Li2 116.2(5) . .
C123 O12 C124 107.1(5) . .
C123 O12 Li3 118.9(5) . .
C124 O12 Li3 130.2(5) . .
O1 C11 C12 122.6(4) . .
O1 C11 C16 119.3(4) . .
C12 C11 C16 118.1(5) . .
C13 C12 C11 121.2(5) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C14 120.4(5) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 118.5(5) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C16 C15 C14 121.0(5) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C11 120.6(5) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
O2 C21 C22 121.6(5) . .
O2 C21 C26 120.0(4) . .
C22 C21 C26 118.3(5) . .
C23 C22 C21 120.4(5) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C24 C23 C22 120.3(6) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C23 120.0(5) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.7(6) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C25 C26 C21 120.3(5) . .
C25 C26 H26 119.8 . .
C21 C26 H26 119.8 . .
O3 C31 C36 120.9(5) . .
O3 C31 C32 119.7(5) . .
C36 C31 C32 119.4(5) . .
C31 C32 C33 120.3(6) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C34 C33 C32 119.8(7) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 120.4(6) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C36 121.2(6) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C31 C36 C35 118.9(6) . .
C31 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
O4 C41 C46 121.6(5) . .
O4 C41 C42 120.0(5) . .
C46 C41 C42 118.4(5) . .
C43 C42 C41 120.5(6) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C44 C43 C42 120.3(6) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C45 C44 C43 119.5(5) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C44 C45 C46 120.6(6) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C41 C46 C45 120.7(5) . .
C41 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
O5 C51 C52 105.3(6) . .
O5 C51 H51A 110.7 . .
C52 C51 H51A 110.7 . .
O5 C51 H51B 110.7 . .
C52 C51 H51B 110.7 . .
H51A C51 H51B 108.8 . .
C51 C52 C53 105.0(6) . .
C51 C52 H52A 110.7 . .
C53 C52 H52A 110.7 . .
C51 C52 H52B 110.7 . .
C53 C52 H52B 110.7 . .
H52A C52 H52B 108.8 . .
C54 C53 C52 105.2(6) . .
C54 C53 H53A 110.7 . .
C52 C53 H53A 110.7 . .
C54 C53 H53B 110.7 . .
C52 C53 H53B 110.7 . .
H53A C53 H53B 108.8 . .
O5 C54 C53 104.0(6) . .
O5 C54 H54A 110.9 . .
C53 C54 H54A 110.9 . .
O5 C54 H54B 110.9 . .
C53 C54 H54B 110.9 . .
H54A C54 H54B 109.0 . .
O6 C61 C62 102.8(6) . .
O6 C61 H61A 111.2 . .
C62 C61 H61A 111.2 . .
O6 C61 H61B 111.2 . .
C62 C61 H61B 111.2 . .
H61A C61 H61B 109.1 . .
C63 C62 C61 103.5(7) . .
C63 C62 H62A 111.1 . .
C61 C62 H62A 111.1 . .
C63 C62 H62B 111.1 . .
C61 C62 H62B 111.1 . .
H62A C62 H62B 109.0 . .
C64 C63 C62 103.2(7) . .
C64 C63 H63A 111.1 . .
C62 C63 H63A 111.1 . .
C64 C63 H63B 111.1 . .
C62 C63 H63B 111.1 . .
H63A C63 H63B 109.1 . .
O6 C64 C63 110.9(7) . .
O6 C64 H64A 109.5 . .
C63 C64 H64A 109.5 . .
O6 C64 H64B 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 108.1 . .
O11 C111 C112 106.4(6) . .
O11 C111 H11C 110.4 . .
C112 C111 H11C 110.4 . .
O11 C111 H11D 110.4 . .
C112 C111 H11D 110.4 . .
H11C C111 H11D 108.6 . .
C113 C112 C111 105.1(7) . .
C113 C112 H11G 110.7 . .
C111 C112 H11G 110.7 . .
C113 C112 H11H 110.7 . .
C111 C112 H11H 110.7 . .
H11G C112 H11H 108.8 . .
C112 C113 C114 100.6(6) . .
C112 C113 H11A 111.7 . .
C114 C113 H11A 111.7 . .
C112 C113 H11B 111.7 . .
C114 C113 H11B 111.7 . .
H11A C113 H11B 109.4 . .
O11 C114 C113 103.1(6) . .
O11 C114 H11E 111.1 . .
C113 C114 H11E 111.1 . .
O11 C114 H11F 111.1 . .
C113 C114 H11F 111.1 . .
H11E C114 H11F 109.1 . .
C122 C121 C124 103.7(7) . .
C122 C121 H12C 111.0 . .
C124 C121 H12C 111.0 . .
C122 C121 H12D 111.0 . .
C124 C121 H12D 111.0 . .
H12C C121 H12D 109.0 . .
C121 C122 C123 102.4(7) . .
C121 C122 H12E 111.3 . .
C123 C122 H12E 111.3 . .
C121 C122 H12F 111.3 . .
C123 C122 H12F 111.3 . .
H12E C122 H12F 109.2 . .
O12 C123 C122 103.6(6) . .
O12 C123 H12G 111.0 . .
C122 C123 H12G 111.0 . .
O12 C123 H12H 111.0 . .
C122 C123 H12H 111.0 . .
H12G C123 H12H 109.0 . .
O12 C124 C121 107.3(6) . .
O12 C124 H12A 110.3 . .
C121 C124 H12A 110.3 . .
O12 C124 H12B 110.3 . .
C121 C124 H12B 110.3 . .
H12A C124 H12B 108.5 . .
O10 Li1 O3 107.5(4) . .
O10 Li1 O6 109.3(4) . .
O3 Li1 O6 107.5(4) . .
O10 Li1 Cl1 97.0(4) . .
O3 Li1 Cl1 125.5(4) . .
O6 Li1 Cl1 108.9(4) . .
O10 Li1 Li2 44.7(3) . .
O3 Li1 Li2 137.1(4) . .
O6 Li1 Li2 112.6(4) . .
Cl1 Li1 Li2 53.1(3) . .
O10 Li1 H10 13.27(12) . .
O3 Li1 H10 108.3(4) . .
O6 Li1 H10 96.9(4) . .
Cl1 Li1 H10 106.0(3) . .
Li2 Li1 H10 53.0(3) . .
O11 Li2 O10 110.4(4) . .
O11 Li2 O2 127.7(5) . .
O10 Li2 O2 85.4(4) . .
O11 Li2 Cl1 110.9(4) . .
O10 Li2 Cl1 96.6(3) . .
O2 Li2 Cl1 116.5(4) . .
O11 Li2 Li1 114.9(4) . .
O10 Li2 Li1 43.0(3) . .
O2 Li2 Li1 110.1(4) . .
Cl1 Li2 Li1 54.3(3) . .
O11 Li2 Cr2 137.3(4) . .
O10 Li2 Cr2 43.0(2) . .
O2 Li2 Cr2 43.2(2) . .
Cl1 Li2 Cr2 105.8(3) . .
Li1 Li2 Cr2 70.8(3) . .
O11 Li2 H10 97.2(4) . .
O10 Li2 H10 14.44(12) . .
O2 Li2 H10 89.0(4) . .
Cl1 Li2 H10 107.5(3) . .
Li1 Li2 H10 53.2(3) . .
Cr2 Li2 H10 50.31(17) . .
O1 Li3 O4 108.9(4) . .
O1 Li3 O12 121.1(5) . .
O4 Li3 O12 116.1(5) . .
O1 Li3 O8 85.3(4) . .
O4 Li3 O8 86.4(4) . .
O12 Li3 O8 131.7(5) . .
O1 Li3 Cr1 41.70(19) . 2_666
O4 Li3 Cr1 98.9(3) . 2_666
O12 Li3 Cr1 144.9(4) . 2_666
O8 Li3 Cr1 43.66(19) . 2_666
O1 Li3 Cr2 97.5(3) . .
O4 Li3 Cr2 42.5(2) . .
O12 Li3 Cr2 141.4(4) . .
O8 Li3 Cr2 43.95(19) . .
Cr1 Li3 Cr2 65.84(17) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Li2 2.339(9) .
Cl1 Li1 2.376(9) .
Cr1 O3 1.938(3) .
Cr1 O1 1.944(3) 2_666
Cr1 O7 1.948(3) .
Cr1 O8 2.001(3) 2_666
Cr1 O9 2.040(3) 2_666
Cr1 O9 2.055(3) .
Cr1 Li3 2.896(8) 2_666
Cr2 O10 1.950(3) .
Cr2 O2 1.957(3) .
Cr2 O7 1.970(3) .
Cr2 O4 1.971(3) .
Cr2 O8 2.013(3) .
Cr2 O9 2.064(3) .
Cr2 Li2 2.852(9) .
Cr2 Li3 2.898(8) .
O1 C11 1.346(6) .
O1 Li3 1.898(9) .
O1 Cr1 1.944(3) 2_666
O2 C21 1.345(6) .
O2 Li2 1.973(9) .
O3 C31 1.355(6) .
O3 Li1 1.919(9) .
O4 C41 1.349(6) .
O4 Li3 1.909(9) .
O5 C51 1.422(8) .
O5 C54 1.451(8) .
O6 C64 1.426(8) .
O6 C61 1.442(8) .
O6 Li1 1.967(9) .
O7 H7 0.923(3) .
O8 Cr1 2.001(3) 2_666
O8 Li3 2.008(9) .
O8 H8 0.773(3) .
O9 Cr1 2.040(3) 2_666
O9 H9 0.809(3) .
O10 Li1 1.906(9) .
O10 Li2 1.964(9) .
O10 H10 0.644(3) .
O11 C114 1.423(8) .
O11 C111 1.449(8) .
O11 Li2 1.918(9) .
O12 C123 1.432(9) .
O12 C124 1.445(8) .
O12 Li3 1.909(9) .
C11 C12 1.385(7) .
C11 C16 1.401(7) .
C12 C13 1.385(8) .
C12 H12 0.9500 .
C13 C14 1.393(9) .
C13 H13 0.9500 .
C14 C15 1.387(9) .
C14 H14 0.9500 .
C15 C16 1.378(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C22 1.401(7) .
C21 C26 1.403(7) .
C22 C23 1.391(8) .
C22 H22 0.9500 .
C23 C24 1.376(10) .
C23 H23 0.9500 .
C24 C25 1.376(10) .
C24 H24 0.9500 .
C25 C26 1.383(8) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C36 1.392(7) .
C31 C32 1.393(8) .
C32 C33 1.412(8) .
C32 H32 0.9500 .
C33 C34 1.346(12) .
C33 H33 0.9500 .
C34 C35 1.384(12) .
C34 H34 0.9500 .
C35 C36 1.394(9) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C46 1.384(7) .
C41 C42 1.393(7) .
C42 C43 1.391(8) .
C42 H42 0.9500 .
C43 C44 1.382(10) .
C43 H43 0.9500 .
C44 C45 1.369(9) .
C44 H44 0.9500 .
C45 C46 1.393(8) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C52 1.485(10) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.516(11) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.491(10) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C61 C62 1.564(11) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.485(12) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.442(11) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C111 C112 1.490(11) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 C113 1.474(12) .
C112 H11G 0.9900 .
C112 H11H 0.9900 .
C113 C114 1.535(11) .
C113 H11A 0.9900 .
C113 H11B 0.9900 .
C114 H11E 0.9900 .
C114 H11F 0.9900 .
C121 C122 1.429(13) .
C121 C124 1.485(11) .
C121 H12C 0.9900 .
C121 H12D 0.9900 .
C122 C123 1.533(10) .
C122 H12E 0.9900 .
C122 H12F 0.9900 .
C123 H12G 0.9900 .
C123 H12H 0.9900 .
C124 H12A 0.9900 .
C124 H12B 0.9900 .
Li1 Li2 2.791(12) .
Li1 H10 2.327(9) .
Li2 H10 2.320(9) .
Li3 Cr1 2.896(8) 2_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O5 0.809(3) 1.974(4) 2.737(5) 157.0(2) 2_666
O7 H7 Cl1 0.923(3) 2.5490(13) 3.383(3) 150.4(2) .
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
Li3 O1 C11 C12 151.8(5) . .
Cr1 O1 C11 C12 -63.3(6) 2_666 .
Li3 O1 C11 C16 -26.5(7) . .
Cr1 O1 C11 C16 118.4(4) 2_666 .
O1 C11 C12 C13 179.0(5) . .
C16 C11 C12 C13 -2.7(8) . .
C11 C12 C13 C14 0.8(8) . .
C12 C13 C14 C15 2.4(9) . .
C13 C14 C15 C16 -3.6(9) . .
C14 C15 C16 C11 1.7(9) . .
O1 C11 C16 C15 179.9(5) . .
C12 C11 C16 C15 1.5(8) . .
Cr2 O2 C21 C22 77.8(5) . .
Li2 O2 C21 C22 -156.5(5) . .
Cr2 O2 C21 C26 -103.9(5) . .
Li2 O2 C21 C26 21.8(7) . .
O2 C21 C22 C23 178.2(5) . .
C26 C21 C22 C23 -0.1(8) . .
C21 C22 C23 C24 -0.1(9) . .
C22 C23 C24 C25 0.3(10) . .
C23 C24 C25 C26 -0.4(10) . .
C24 C25 C26 C21 0.2(9) . .
O2 C21 C26 C25 -178.3(5) . .
C22 C21 C26 C25 0.1(7) . .
Li1 O3 C31 C36 -65.9(6) . .
Cr1 O3 C31 C36 95.4(5) . .
Li1 O3 C31 C32 111.4(5) . .
Cr1 O3 C31 C32 -87.3(5) . .
O3 C31 C32 C33 -176.7(5) . .
C36 C31 C32 C33 0.6(8) . .
C31 C32 C33 C34 -0.1(9) . .
C32 C33 C34 C35 0.4(10) . .
C33 C34 C35 C36 -1.3(11) . .
O3 C31 C36 C35 175.7(5) . .
C32 C31 C36 C35 -1.5(8) . .
C34 C35 C36 C31 1.9(9) . .
Li3 O4 C41 C46 -68.7(7) . .
Cr2 O4 C41 C46 71.2(6) . .
Li3 O4 C41 C42 110.0(6) . .
Cr2 O4 C41 C42 -110.1(5) . .
O4 C41 C42 C43 -178.7(6) . .
C46 C41 C42 C43 0.1(9) . .
C41 C42 C43 C44 0.0(11) . .
C42 C43 C44 C45 -0.4(11) . .
C43 C44 C45 C46 0.8(11) . .
O4 C41 C46 C45 179.0(5) . .
C42 C41 C46 C45 0.3(8) . .
C44 C45 C46 C41 -0.8(10) . .
C54 O5 C51 C52 -37.4(8) . .
O5 C51 C52 C53 22.1(9) . .
C51 C52 C53 C54 0.7(9) . .
C51 O5 C54 C53 37.5(7) . .
C52 C53 C54 O5 -22.6(8) . .
C64 O6 C61 C62 18.4(7) . .
Li1 O6 C61 C62 -129.3(6) . .
O6 C61 C62 C63 -31.4(7) . .
C61 C62 C63 C64 32.0(8) . .
C61 O6 C64 C63 1.5(8) . .
Li1 O6 C64 C63 153.1(6) . .
C62 C63 C64 O6 -21.9(8) . .
C114 O11 C111 C112 10.5(8) . .
Li2 O11 C111 C112 175.0(6) . .
O11 C111 C112 C113 16.6(9) . .
C111 C112 C113 C114 -34.7(9) . .
C111 O11 C114 C113 -32.2(7) . .
Li2 O11 C114 C113 167.2(6) . .
C112 C113 C114 O11 41.4(8) . .
C124 C121 C122 C123 -37.8(8) . .
C124 O12 C123 C122 -22.9(7) . .
Li3 O12 C123 C122 176.9(5) . .
C121 C122 C123 O12 38.4(8) . .
C123 O12 C124 C121 -0.1(7) . .
Li3 O12 C124 C121 157.1(6) . .
C122 C121 C124 O12 24.8(8) . .
C11 O1 Li3 O4 70.9(6) . .
Cr1 O1 Li3 O4 -82.0(4) 2_666 .
C11 O1 Li3 O12 -67.7(7) . .
Cr1 O1 Li3 O12 139.4(5) 2_666 .
C11 O1 Li3 O8 155.4(4) . .
Cr1 O1 Li3 O8 2.5(3) 2_666 .
C11 O1 Li3 Cr1 152.9(5) . 2_666
C11 O1 Li3 Cr2 113.1(4) . .
Cr1 O1 Li3 Cr2 -39.8(3) 2_666 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139148221
