#------------------------------------------------------------------------------
#$Date: 2024-05-23 04:50:14 +0300 (Thu, 23 May 2024) $
#$Revision: 292001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312511
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Commons, Christopher J.'
'Hudson, Timothy A.'
'Sanchez-Arlt, Robin'
_publ_section_title
;
 Supramolecular hydrogen-bonded networks formed from copper(II)
 carboxylate dimers.
;
_journal_coeditor_code           JX3083
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624004534
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
;
[Li (C4 H8 O2) (H2 O1)3] [Cu2 (C7 H5 O3)2 (C7 H4.5 O3)2 (H2 O)2], 2C4 H8 O2,
H2 O
;
_chemical_formula_moiety
'C4 H14 Li O5 +, C28 H23 Cu2 O14 -, 2(C4 H7 O2),, H2O'
_chemical_formula_sum            'C40 H49 Cu2 Li O24'
_chemical_formula_weight         1047.81
_chemical_name_systematic
;
Triaqua(dioxane)lithium
tris(\m-4-hydroxybenzoato)(\m-4-oxidobenzoato)bis[aquacopper(II)] dioxane
disolvate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                73.615(5)
_cell_angle_beta                 79.528(6)
_cell_angle_gamma                83.412(6)
_cell_formula_units_Z            1
_cell_length_a                   9.7711(8)
_cell_length_b                   10.1924(6)
_cell_length_c                   12.5863(7)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      75.0870
_cell_measurement_theta_min      4.6140
_cell_volume                     1179.87(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10093
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_min         4.613
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       irregular
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1435P)^2^+2.3152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2608
_reflns_number_gt                3048
_reflns_number_total             4145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3083.cif
_cod_data_source_block           compound_3
_cod_original_cell_volume        1179.86(15)
_cod_database_code               2312511
_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.
;
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_file
;
   0   0   2 7660.13 444.641   6
   0   0   2 8417.44 442.143  19
   0   0   3 4687.62 264.772   6
   0   0   4 849.133 74.8567   6
   0   0   4 835.964 65.9743  19
   0   0   5 8031.57 455.313   6
   0   0   5 8421.39 454.938  19
   0   0   6 1851.84 120.349  19
   0   0   7-27.8709 49.2995  19
   0   0   8 1104.46 92.7155  19
   0   0   8 1217.58 83.7153  24
   0   0   9 2800.35 180.244  19
   0   0   9 2879.53 167.475  24
   0   0  10 2566.24 247.105  28
   0   0  10 3719.09 207.057  24
   0   0  11 6147.26 351.239  24
   0   0  12 83.3904 57.6791  23
   0   0  12 28.5114 60.4017  24
   0   0  13 58.0812 53.2767  24
   0   0  14 1009.53 72.2993  24
   0   0  15-0.22741 17.9308  24
   0  -1  14 42.3026 31.5344  24
   0  -1  13 510.367 59.3451  24
   0  -1  12 704.453 75.7738  24
   0  -1  11 382.920 52.0706  18
   0  -1  11 420.185 69.5481  24
   0  -1  11 238.225 56.0945  23
   0  -1  10 10656.9 587.255  18
   0  -1  10 10349.4 615.597  19
   0  -1  10 11071.3 595.921  24
   0  -1   9 941.963 70.2113  18
   0  -1   9 838.296 135.052  28
   0  -1   9 1028.80 82.6523  24
   0  -1   9 1015.35 99.7689  19
   0  -1   8 632.576 52.2098  18
   0  -1   8 657.505 115.802  16
   0  -1   8 656.727 63.6329  24
   0  -1   8 746.902 78.6675  19
   0  -1   7 5011.50 292.709  19
   0  -1   6 2556.43 160.163  19
   0  -1   5 2661.60 162.503  19
   0  -1   4 2916.51 172.241  19
   0  -1   3 1169.18 75.8089   2
   0  -1   3 1038.56 76.6041  19
   0  -1   2 85956.9 4638.33   1
   0  -1   1 30040.3 1624.25   1
   0  -1  -1 34546.0 1866.52   1
   0  -1  -2 11365.3 685.426   1
   0   1   2 12996.0 681.996  19
   0   1   3 5592.80 305.357  19
   0   1   4 3068.17 169.548  19
   0   1   4 2776.95 187.206   6
   0   1   5 6315.42 343.763  19
   0   1   5 5946.33 359.821   6
   0   1   6 289.731 44.7857  19
   0   1   6 308.884 78.7495   6
   0   1   7 1046.44 75.7557  19
   0   1   7 964.332 91.3689   6
   0   1   8 254.575 50.0876  19
   0   1   9 741.328 67.2500  24
   0   1   9 632.970 139.367  28
   0   1  10 3153.69 182.015  24
   0   1  10 2357.25 232.557  28
   0   1  11 828.395 81.7209  24
   0   1  12 5252.21 302.497  24
   0   1  13 210.409 56.9285  24
   0   1  13 201.162 62.0709  23
   0   1  14 87.7772 41.3129  24
   0   1  15 75.3251 23.8541  24
   0  -2  12 787.949 61.6432  18
   0  -2  11 260.096 51.4871  18
   0  -2  10 1378.11 94.2203  18
   0  -2  10 1333.28 131.538  19
   0  -2   9 10651.8 551.963  18
   0  -2   9 10252.4 577.200  16
   0  -2   9 10226.7 577.536  19
   0  -2   8 6242.56 337.680  24
   0  -2   8 6017.23 330.556  18
   0  -2   8 6023.67 349.226  17
   0  -2   8 6229.61 358.306  16
   0  -2   8 6025.81 351.921  19
   0  -2   8 4917.36 355.539  31
   0  -2   7 5950.34 335.197  19
   0  -2   7 5725.63 319.730  24
   0  -2   7 5674.08 328.475  17
   0  -2   7 5455.71 335.947  16
   0  -2   6 1531.88 113.773  19
   0  -2   5 4895.52 283.764  19
   0  -2   4 1021.36 82.7215   2
   0  -2   4 888.768 79.3831  19
   0  -2   3 2951.52 172.783   2
   0  -2   3 2716.67 166.236  19
   0  -2   2 1393.05 107.498   1
   0  -2   1 14823.6 810.850   1
   0  -2   0 1615.31 95.7026  19
   0  -2  -1 6628.96 393.678   1
   0  -2  -1 7146.29 383.352  19
   0  -2  -2 134306. 7248.87   1
   0  -2  -3 6815.54 380.952   1
   0   2   4 305.058 28.0882  19
   0   2   5 412.534 94.7031   6
   0  -2  -5 504.482 60.9644   2
   0   2   5 563.938 41.3232  19
   0   2   6 4346.50 292.995   6
   0   2   6 4921.73 267.441  19
   0   2   7 84.6762 89.8209   6
   0   2   7 16.6115 35.5531  19
   0   2   8-72.0945 116.864  28
   0   2   8-2.26931 73.6947   6
   0   2   9 331.562 49.4080  24
   0   2   9 307.400 137.298  28
   0   2  10 15.5218 49.1879  24
   0   2  10 35.7216 156.556  28
   0   2  11 1233.28 94.9242  24
   0   2  12 905.048 81.3576  24
   0   2  13 1825.15 119.936  24
   0   2  14 87.2156 40.4440  24
   0   2  14 151.161 54.7028  23
   0   2  15 113.250 23.3421  24
   0  -3  13 19.7034 27.9802  24
   0  -3  12 112.987 37.7102  18
   0  -3  12 85.9502 93.8688   5
   0  -3  12 130.396 42.9094  24
   0  -3  11 22.4492 46.1981  18
   0  -3  11-6.22400 50.7077  24
   0  -3  11-14.4182 116.426   5
   0  -3  10 551.603 60.8562  18
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   0  -3  10 632.029 140.158   5
   0  -3  10 429.968 67.0960  24
   0  -3   9 2204.45 130.463  18
   0  -3   9 1981.83 187.769  16
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   0  -3   9 1740.60 190.761  31
   0  -3   9 2063.70 190.520   5
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   0  -3   8 7417.50 509.132  31
   0  -3   8 8791.78 507.395   5
   0  -3   8 8056.32 501.206  19
   0  -3   8 9181.36 487.246  24
   0  -3   7 11498.4 654.988  16
   0  -3   7 11944.2 648.724  17
   0  -3   7 11573.3 636.437  18
   0  -3   7 10229.1 658.200  31
   0  -3   7 11782.7 655.737   5
   0  -3   7 12515.5 659.170  19
   0  -3   7 12004.2 641.633  24
   0  -3   6 10164.2 546.406  19
   0  -3   6 9062.58 542.496  16
   0  -3   6 9862.89 537.033  17
   0  -3   6 9559.91 543.530   5
   0  -3   5 7485.61 433.145   5
   0  -3   5 7828.91 434.221  19
   0  -3   4 4075.93 244.563   5
   0  -3   4 3992.94 245.183   2
   0  -3   4 4109.11 240.050  19
   0  -3   3 2149.65 157.538   2
   0  -3   3 2427.31 157.654   5
   0  -3   2 2670.12 170.784   1
   0  -3   2 2440.15 151.999  19
   0  -3   1 6747.77 387.816   1
   0  -3   1 6785.97 374.843  19
   0  -3   0 4964.40 275.229  19
   0  -3  -1 4818.01 303.615   1
   0  -3  -1 5268.72 284.950  19
   0  -3  -2 2414.39 162.664   1
   0  -3  -3 82080.5 4439.31   1
   0  -3  -4 19456.0 1065.42   1
   0  -3  -5 9716.63 541.459   2
   0  -3  -6 19093.4 1043.34   2
   0   3   6 18968.5 1060.73   6
   0   3   7 3117.19 218.215   6
   0   3   8 66.1797 97.6524   6
   0   3   9 43.1154 38.6421  24
   0   3   9 20.8788 78.0884   6
   0   3  10 58.7263 43.7836  24
   0  -3 -11 1508.99 118.420   8
   0   3  11 1715.66 109.919  24
   0  -3 -12 219.550 64.8375   8
   0   3  12 211.804 49.8817  24
   0   3  13 34.8631 42.9409  24
   0   3  14 324.129 68.6446  23
   0   3  14 316.698 39.5880  24
   0   3  15 17.1123 39.3313  23
   0  -4  12 60.6208 29.8370  18
   0  -4  12 52.3285 30.0531  24
   0  -4  11 171.197 44.6796  18
   0  -4  11 201.151 44.3590  24
   0  -4  10 229.382 51.0971  18
   0  -4  10 115.751 50.0460  24
   0  -4   9 2568.86 205.274   5
   0  -4   9 2186.63 188.189  19
   0  -4   9 2869.81 155.387  18
   0  -4   9 2269.32 202.887  16
   0  -4   9 2392.37 186.942  17
   0  -4   9 2619.12 159.203  24
   0  -4   9 2006.34 212.496  31
   0  -4   8 1429.68 184.887  31
   0  -4   8 1544.78 164.529   5
   0  -4   8 1262.81 131.699  19
   0  -4   8 1465.40 160.206  16
   0  -4   8 1536.06 139.239  17
   0  -4   8 1554.67 101.164  18
   0  -4   8 1553.94 105.557  24
   0  -4   7 6827.48 447.992  31
   0  -4   7 7281.19 435.723   5
   0  -4   7 7194.20 432.472  19
   0  -4   7 7629.13 409.826  18
   0  -4   7 7322.16 424.931  17
   0  -4   7 7375.82 434.234  16
   0  -4   7 7532.84 414.141  24
   0  -4   6 19569.1 1164.26  31
   0  -4   6 21297.0 1157.37   5
   0  -4   6 22218.0 1164.90  19
   0  -4   6 21206.6 1143.14  18
   0  -4   6 21269.3 1152.59  17
   0  -4   6 20842.6 1146.75  24
   0  -4   5 4948.59 290.322   5
   0  -4   5 4573.57 303.698  31
   0  -4   4 2640.91 183.310   2
   0  -4   4 2614.51 180.111   5
   0  -4   3 13871.1 749.811   2
   0  -4   3 13068.7 736.615  19
   0  -4   3 13364.3 736.568   5
   0  -4   2 204.495 96.8776   5
   0  -4   2 146.308 52.9236  19
   0  -4   1 189.968 91.0980   1
   0  -4   1 223.479 49.0572  19
   0  -4   0 1288.50 86.1603  19
   0  -4  -1 1065.55 70.5563  19
   0  -4  -2 196.650 29.7778  19
   0  -4  -2 183.832 90.1974   1
   0  -4  -3 3251.38 211.326   1
   0  -4  -4 108259. 5857.26   1
   0  -4  -6 61.2815 71.3566   2
   0   4   6-21.4699 108.297   6
   0   4   7 1421.70 143.729   6
   0   4   8 315.667 124.624  28
   0  -4  -8 359.316 58.0846   8
   0   4   8 581.845 120.955   6
   0   4   9 58.1804 141.815  28
   0  -4  -9 53.9882 55.0654   8
   0   4   9-106.230 109.308   6
   0  -4 -10 296.380 65.5145   8
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   0   4  12 286.357 145.142   3
   0  -4 -12 198.042 65.4787   8
   0   4  13 1114.52 151.159   3
   0  -4 -13 755.650 78.1681   8
   0   4  15 193.270 48.6789  23
   0  -5  11 479.158 45.5933  18
   0  -5  10 84.0293 45.6407  18
   0  -5  10 28.0599 38.8173  24
   0  -5   9 446.125 121.557  16
   0  -5   9 347.929 52.4027  24
   0  -5   9 420.927 57.8296  18
   0  -5   9 391.120 99.8824  17
   0  -5   8 1019.82 146.353   5
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   0  -5   8 1212.39 142.830  16
   0  -5   8 1207.81 84.2329  18
   0  -5   7 659.443 138.965   5
   0  -5   7 671.195 130.970  16
   0  -5   7 780.746 66.1259  18
   0  -5   7 720.342 107.033  17
   0  -5   7 670.916 94.8518  19
   0  -5   7 646.846 64.4957  24
   0  -5   7 683.171 176.370  31
   0  -5   6 8735.15 510.334  31
   0  -5   6 8520.65 481.813  17
   0  -5   6 8532.31 492.848   5
   0  -5   6 7916.16 490.236  21
   0  -5   6 8703.21 471.188  24
   0  -5   5 20318.5 1131.44   5
   0  -5   5 21553.9 1137.31  19
   0  -5   5 21140.3 1116.32  18
   0  -5   5 20258.2 1118.28  24
   0  -5   5 19115.1 1132.09  21
   0  -5   4 15523.9 866.081   5
   0  -5   4 16325.8 886.413   2
   0  -5   4 15543.7 858.833  30
   0  -5   4 16640.1 870.343  19
   0  -5   4 14874.7 869.023  21
   0  -5   3 3499.46 204.920   4
   0  -5   3 3655.99 240.350   2
   0  -5   3 3479.46 214.237  19
   0  -5   2 1398.85 95.9203   4
   0  -5   2 1596.72 138.045   2
   0  -5   2 1312.75 101.960  19
   0  -5   1 47.4628 46.2547   4
   0  -5   1 14.4255 45.2117  19
   0  -5   0 708.037 65.7218   4
   0  -5   0 812.799 118.404   1
   0  -5   0 747.612 62.5539  19
   0  -5  -1 163.621 36.5862  19
   0  -5  -2 127.050 102.134   1
   0  -5  -2 159.271 46.3328   4
   0  -5  -3 13917.2 783.697   1
   0  -5  -4 1042.01 76.2216   4
   0  -5  -5 10725.7 623.765   2
   0  -5  -5 11001.6 599.315   4
   0  -5  -6 6139.56 370.402   2
   0   5   6 6306.44 395.396   6
   0  -5  -6 6173.33 344.014   4
   0  -5  -7 423.016 60.5809   8
   0   5   7 548.655 123.488   6
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   2   3   0 18937.5 1039.98   6
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   2   3   8 14200.1 653.081   6
   2   3   8 9931.06 618.259  14
   2   3   9 5569.15 347.763   6
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   2   3  13 235.337 49.7394  24
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   3  -4   6 643.882 116.742  16
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   3  -4   7 1161.09 160.620  15
   3  -4   8 36.2546 74.1505  19
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   3  -2  -5 15974.0 890.816   1
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   3  -1   6 51.9697 57.2556   1
   3  -1   7 9927.15 540.867  29
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   3  -1   9-34.9139 73.1744  19
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   3   0   6 16411.0 913.052   6
   3   0   7 122.976 78.5189   6
   3   0   8 8668.53 467.261  29
   3   0   8 8229.16 490.670  14
   3   0   8 8279.83 483.488   3
   3   0   9 1715.10 174.659  14
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   3   0  10 611.905 55.6437  29
   3   0  10 455.756 83.1588  19
   3   0  10 469.099 149.744   3
   3   0  10 367.104 146.288  14
   3   0  11 115.073 139.919  14
   3   0  11-5.19145 148.803   3
   3   0  11 12.6499 143.449  28
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   3   0  12 269.423 63.3672  24
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   3   0  13 94.9451 50.9998  24
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   3   0  13 27.0693 102.586   5
   3   0  14 31.2689 37.1777  24
   3   0  14 76.1257 76.4760   5
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   3   1   0 30195.8 1644.92   6
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   3   1   2 22461.0 1231.80   6
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   3   1   4 2025.93 197.155  34
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   3   1   5-32.2509 87.3677   6
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   3   1   6 3669.26 242.485   6
   3   1   7 6149.47 372.308   6
   3   1   8 663.089 101.266   6
   3   1   9 4668.84 260.185  19
   3   1   9 4684.99 268.604   3
   3   1   9 4109.93 278.655  14
   3   1  10 1063.07 152.051   3
   3   1  10 878.885 161.018  14
   3   1  11 853.321 169.434  14
   3   1  11 864.896 176.122  28
   3   1  11 1195.94 97.5424  24
   3   1  12 166.820 147.746   3
   3   1  12 211.822 154.085  28
   3   1  12 123.824 60.7414  24
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   3   1  13 132.721 142.946  28
   3   1  13 358.019 58.9198  24
   3   1  14 344.818 48.5558  24
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   3   2   6 200.400 97.6115   6
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   3   2   7 1671.91 150.836   6
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   3   2   9 1277.27 144.663   6
   3   2   9 1641.06 150.523   3
   3   2  10 2800.61 260.674   6
   3   2  10 5283.49 265.739   3
   3   2  11 1022.54 88.5681  24
   3   2  11 1047.30 157.040   3
   3   2  12 372.374 63.2892  24
   3   2  12 188.082 172.255  28
   3   2  12 360.201 144.699   3
   3   2  13-63.3571 50.1463  24
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   3   2  13 42.8397 130.972   3
   3   2  14-35.8841 109.575   3
   3   2  14 23.3073 39.8840  24
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   3   3  -1 13259.6 743.943   6
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   3   3   0 17145.8 987.524   6
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   3   3   4 10844.1 665.914   6
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   3   3   6 844.684 127.595   6
   3   3   7 810.670 124.672   6
   3   3   8 1877.28 159.629  14
   3   3   8 2064.86 177.080   6
   3   3   9 8282.91 503.583  14
   3   3   9 9594.21 531.373   6
   3   3  10-7.30841 95.7450   6
   3   3  10-12.5829 127.843   3
   3   3  10 59.0190 46.2251  24
   3   3  11 1032.83 149.716   3
   3   3  11 898.505 79.0371  24
   3   3  12 366.492 139.400   3
   3   3  12 351.676 56.0427  24
   3   3  13 140.984 130.418   3
   3   3  13 54.2951 45.3339  24
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   3   3  14 17.7847 36.1505  24
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   4  -4   2 282.534 112.521   1
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   4  -4   3 3752.69 261.016   1
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   4  -4   4 487.561 109.593   1
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   4  -4   5 1154.33 131.274   1
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   4  -4   5 1528.25 91.9033  29
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   4   2   6 856.485 128.579   6
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   4   2   7 133.591 102.809   6
   4   2   8 642.690 126.839  14
   4   2   8 660.519 120.590   6
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   4   2  10 561.548 114.246   6
   4   2  10 703.651 137.395   3
   4   2  11 772.913 144.947   3
   4   2  12 519.528 67.2182  24
   4   2  12 489.278 142.039   3
   4   2  13 557.680 61.4380  24
   4   2  13 343.847 155.692  28
   4   2  14 30.4203 38.0206  24
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   4   3   0 16925.2 943.038   6
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   4   3   1 18106.3 1005.72   6
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   4   3   2 28092.1 1558.31   6
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   4   3   3 11993.9 727.777   6
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   4   3   7 196.952 105.798   6
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   4   3   8-11.2919 102.910   6
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   4   3   9 64.5156 104.044   6
   4   3   9 27.3223 127.178  14
   4   3  10 256.852 125.122   3
   4   3  10 113.162 107.211   6
   4   3  10 330.980 148.689  14
   4   3  11-13.4123 128.679   3
   4   3  11 5.54893 49.3599  24
   4   3  12 288.552 131.777   3
   4   3  12 99.4158 50.2816  24
   4   3  13 393.274 128.396   3
   4   3  13 178.768 46.0988  24
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  -4  -4   6 67.5677 40.4068  24
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   6   1   6 1698.30 151.508  13
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   6   2   5 5831.41 381.472   6
   6   2   6 2624.61 268.668  34
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   6   2   7 945.874 141.067   6
   6   2   7 582.451 136.446  13
   6   2   8 1557.28 184.921   6
   6   2   8 1781.80 178.137  14
   6   2   9 660.817 159.975  14
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   6   2  11 253.079 158.653  14
   6   2  12 120.044 48.6827  24
   6   2  13 125.686 40.7048  24
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   6   3  -3-25.8318 203.026  34
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   7  -5  -1 3132.12 303.168   1
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   7   0  11 6.62341 32.6773  29
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   7   0  13 52.4126 28.3472  24
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   7   1  -1 103.066 96.0108  36
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   7   1   4 1189.70 125.943  36
   7   1   4 1509.37 123.542  13
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   7   1   5 3504.37 231.888  36
   7   1   5 3788.62 236.551  13
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   7   1   6 3485.89 216.803  36
   7   1   6 2912.22 285.381  35
   7   1   6 3745.72 237.645  13
   7   1   7 1362.10 184.936  35
   7   1   7 1716.95 176.695  13
   7   1   8 105.244 155.947  13
   7   1   9 1266.70 178.383  14
   7   1  10 261.593 154.585  14
   7   1  10 135.154 40.4005  29
   7   1  11 588.753 49.4768  29
   7   1  13 212.111 35.3741  24
   7   1  13 103.807 90.5078  28
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   7   2  -2 401.909 216.595  34
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   7   2  -1 378.908 216.811  34
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   7   2   0 197.078 203.826  34
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   7   2   5 1330.46 233.261  34
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   7   2   6 3001.25 299.842  34
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   7   2   6 2635.48 218.915  13
   7   2   7 1743.79 218.686  35
   7   2   7 1615.58 182.715  13
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   7   2   8 569.431 151.779  14
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   8  -5   6 710.612 54.1322  29
   8  -5   7 409.081 38.0443  29
   8  -5   7 330.267 87.1779  13
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   8  -4  -3 100.854 82.1641  37
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   8  -4   5 1131.97 97.1690  37
   8  -4   6 947.345 143.943  15
   8  -4   6 1183.01 79.7254  29
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   8  -4   8 582.028 101.745  13
   8  -4   8 621.454 94.5173  14
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   8  -2   5 5486.57 343.970  15
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   8  -2   6 719.953 86.3294  37
   8  -2   6 734.659 146.137  15
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   8  -2  10 36.4048 90.3163  14
   8  -2  10 37.0444 29.7496  29
   8  -2  11 207.288 69.9421  14
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   8  -1  -3 1151.88 213.058  35
   8  -1  -3 1578.00 135.748  36
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   8  -1   3 964.675 119.972  36
   8  -1   3 1042.39 198.053  35
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   8  -1   4 312.741 115.149  15
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   8  -1   4 221.877 176.051  35
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   8  -1   5 658.350 103.314  36
   8  -1   5 506.306 177.332  35
   8  -1   5 589.424 131.379  15
   8  -1   5 841.230 122.195  13
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   8  -1   6 4086.50 284.681  15
   8  -1   6 4619.49 275.278  13
   8  -1   7 1665.78 175.525  13
   8  -1   7 1578.35 178.339  15
   8  -1   8 616.184 155.868  13
   8  -1   9 2173.81 130.147  29
   8  -1  10 2132.59 124.938  29
   8  -1  11 267.367 32.0608  29
   8  -1  12-30.6292 23.8669  24
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   8   0  -3 983.011 203.923  35
   8   0  -2 663.972 110.598  36
   8   0  -2 299.721 190.424  35
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   8   0  -1 981.262 122.225  36
   8   0  -1 766.882 203.366  35
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   8   0   0 2442.09 179.982  36
   8   0   0 2184.71 262.629  35
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   8   0   1-17.0904 188.592  35
   8   0   1-71.8405 110.395  36
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   8   0   3 62.6242 185.722  35
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   8   0   3 47.2829 92.2975  13
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   8   0   4 188.168 100.994  36
   8   0   4-84.3823 177.131  35
   8   0   4 146.074 100.294  13
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   8   0   5 1760.21 172.280  15
   8   0   5 2372.67 171.783  13
   8   0   5 1702.01 237.184  35
   8   0   5 2220.63 158.730  36
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   8   0   6 1430.19 154.894  13
   8   0   6 1155.00 152.084  15
   8   0   6 1109.08 114.454  36
   8   0   6 1187.82 190.047  35
   8   0   7 3137.40 237.289  13
   8   0   8 1898.92 195.357  13
   8   0   9 1325.13 168.412  14
   8   0  10 673.172 55.0008  29
   8   0  11 1068.91 67.7173  29
   8   0  12 119.990 31.5931  24
   8   0  12 64.7748 78.7027  28
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   8   1  -3 1349.85 125.965  36
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   8   1  -1 29.4653 188.481  35
   8   1  -1 177.155 108.227  36
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   8   1   0 255.660 190.602  35
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   8   1   4 261.969 183.570  35
   8   1   4 93.5804 101.865  36
   8   1   4 88.1803 103.063  13
   8   1   5-22.2487 172.797  35
   8   1   5 136.343 100.461  36
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   8   1   5 199.721 115.955  13
   8   1   6 291.488 166.340  35
   8   1   6 218.108 94.8956  36
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   8   1   6 314.147 134.880  13
   8   1   7 932.003 102.176  36
   8   1   7 858.555 158.306  13
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   8   1   9 1107.33 164.703  14
   8   1  10 209.178 38.9823  29
   8   1  10 255.971 139.314  14
   8   1  11 736.318 51.9898  29
   8   1  11 649.967 130.289  14
   8   1  12 344.773 40.7714  24
   8   1  13 156.687 65.9839  28
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   8   2  -1 954.372 125.145  36
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   8   2   4 1351.52 255.150  34
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   8   2   5 581.378 120.563  13
   8   2   5 347.336 108.104  36
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   8   2   6 126.577 125.850  13
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   8   2   6 160.930 168.170  35
   8   2   6 159.231 97.9107  36
   8   2   7 116.106 153.126  35
   8   2   7 200.102 87.2378  36
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   8   2   8 1966.66 192.026  14
   8   2   9 206.763 143.991  14
   8   2  10 260.724 39.1166  29
   8   2  10 115.396 138.290  14
   8   2  11 513.603 132.329  14
   8   2  12 216.400 36.8943  24
   8   2  12 222.640 105.756  14
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   8   3  -2 1051.17 129.425  36
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  -8  -3   1 325.047 118.982  33
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   8   3  -1 211.385 214.994  34
   8   3   0 6689.08 490.479  34
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   8   3   1 5908.26 442.653  34
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   8   3   2 480.646 219.147  34
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   8   3   4 914.239 226.171  34
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   8   3   5 636.147 213.315  34
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   8   3   6-71.0059 192.605  34
   8   3   7 887.635 135.282  14
   8   3   7 948.399 109.352  36
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   8   3   8 8.25803 72.7074  36
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   8   3   8 45.5074 127.810  14
   8   3   9 157.219 133.297  14
   8   3  10 55.6897 131.678  14
   8   3  11 576.992 128.435  14
   8   3  12 117.752 115.319  28
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   8   3  13 274.064 89.2863  28
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   8   4   1 677.389 223.024  34
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   8   4   2 640.656 215.527  34
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   8   4   5 905.276 221.301  34
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   8   4   6 606.780 202.690  34
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   8   4   7 104.850 176.568  34
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  -8  -4  -8 55.4266 45.1018   8
   8   4   8-49.8713 111.595  14
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   8   4   8 81.5234 78.8082  36
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   8   4   9-34.7663 119.229  14
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  -8  -4 -10 165.292 56.1905   8
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   9   2   4 288.560 194.462  35
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  10   0   9 82.1308 81.5899  14
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  10   1   8 198.978 99.9967  14
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  10   1   9 20.4474 27.4612  29
  10   1  10-41.8378 72.7791  14
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  10   2   8 53.5360 92.9768  14
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  10   2  11 106.270 63.2147  28
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  10   3   6 335.982 86.2551  36
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  10   3   9 255.778 80.4931  14
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  10   4   0 154.725 89.3478  36
 -10  -4   0 53.6837 92.8252  33
 -10  -4   0-15.8872 105.628  31
 -10  -4  -1-154.086 113.067   9
 -10  -4  -1 90.3028 85.8239  33
  10   4   1 147.508 90.4682  36
  10   4   2 558.092 99.7483  36
 -10  -4  -4 109.215 118.491   9
  10   4   5 240.684 87.1681  36
 -10  -4  -5 150.983 113.746   9
 -10  -4  -6-196.153 447.949  26
  10   4   6 62.5486 80.3372  36
 -10  -4  -6-10.8301 105.757   9
 -10  -4  -7-41.3017 416.312  26
  10   4   7 348.632 74.6042  36
 -10  -4  -7 157.259 101.789   9
 -10  -4  -8-315.428 361.112  26
 -10  -4  -9 623.246 275.029  26
 -10  -5   4 97.9837 63.6298  21
 -10  -5   3 646.314 88.3256  31
 -10  -5   2 432.522 94.7870  31
  10   5   0 579.996 89.7653  36
 -10  -5   0 538.085 333.344  26
  10   5   1 887.513 101.135  36
 -10  -5  -1 640.497 119.221   9
  10   5   2 246.203 86.8889  36
 -10  -5  -2 766.011 401.616  26
  10   5   3 264.381 85.5708  36
 -10  -5  -3 389.684 426.370  26
 -10  -5  -4 56.3401 113.134   9
 -10  -5  -5 75.4936 111.028   9
 -10  -5  -5-130.081 429.356  26
  10   5   6-56.7944 74.7050  36
 -10  -5  -6-18.7967 101.436   9
 -10  -5  -6-335.848 422.600  26
  10   5   7 85.2268 66.7760  36
 -10  -5  -7 437.824 394.384  26
 -10  -5  -8 146.754 65.4981  20
 -10  -5  -8 366.611 349.372  26
 -10  -5  -9 50.1037 283.668  26
 -10  -5 -10 224.402 95.7987  25
 -10  -6   2 466.383 83.7373  21
 -10  -6   1 55.2707 91.8007  21
 -10  -6   0 224.061 94.2847  21
 -10  -6   0 54.2704 64.1055  20
  10   6   1 588.097 82.2236  36
 -10  -6  -1 488.908 84.4734  20
  10   6   2 389.843 78.8851  36
 -10  -6  -2 293.057 343.787  26
  10   6   3 113.546 72.8560  36
 -10  -6  -3 362.283 370.816  26
 -10  -6  -6-276.317 381.419  26
  10   6   6 65.8822 65.4508  36
 -10  -6  -6-20.9515 78.3751  20
 -10  -6  -7 143.286 357.921  26
  10   6   7 217.583 62.5636  36
 -10  -6  -7 84.1081 72.5947  20
 -10  -6  -8 239.382 322.564  26
 -10  -6  -8 55.3334 59.1386  20
 -10  -6  -9 167.747 119.216  25
 -10  -6 -10 130.287 86.8303  25
 -10  -7  -1 7.34054 59.5024  20
  10   7   2 228.919 62.7124  36
 -10  -7  -2 186.323 68.3185  20
  10   7   3 322.603 64.3727  36
 -10  -7  -3 451.207 293.564  26
 -10  -7  -4-38.7467 305.610  26
 -10  -7  -4 84.4070 73.8465  20
 -10  -7  -5 29.4783 73.3193  20
  10   7   6 54.4455 56.7376  36
 -10  -7  -6-12.8860 69.5706  20
 -10  -7  -7-138.494 306.718  26
 -10  -7  -7 60.3575 63.4704  20
 -10  -7  -8 13.9871 113.189  25
 -10  -7  -8 117.739 51.0161  20
 -10  -7  -9 49.5861 95.0512  25
 -10  -8  -2 21.7754 48.2785  20
 -10  -8  -3 108.699 56.9506  20
 -10  -8  -5 79.9512 93.7001  25
 -10  -8  -5 98.9705 58.4163  20
 -10  -8  -6 109.681 96.9701  25
 -10  -8  -6 73.6313 55.2557  20
 -10  -8  -7-127.565 97.3865  25
 -10  -8  -7 28.3328 48.4055  20
 -11   4   1 31.4376 38.0629   9
 -11   4  -1 296.570 52.8273   9
 -11   4  -2 62.1688 42.6282   9
 -11   3   1 93.4805 55.0239   9
 -11   3  -2 733.080 78.5695   9
  11  -3   3 257.233 26.1700  29
 -11   3  -3 167.276 55.7654   9
  11  -3   4 218.655 23.5681  29
 -11   3  -4 98.7191 46.0910   9
  11  -3   5 381.790 28.5333  29
 -11   2   4 14.8509 40.4243  33
 -11   2   3 116.058 51.9475  33
 -11   2   2-53.3905 54.9672  33
 -11   2   1 196.664 67.7742   9
  11  -2   0 912.618 76.4052  37
 -11   2   0 735.606 92.1202   9
  11  -2   1 451.838 64.0930  37
 -11   2  -2 148.135 70.7063   9
  11  -2   3 775.128 67.8870  37
 -11   2  -3 456.781 80.5673   9
 -11   2  -4 20.7622 60.0032   9
 -11   2  -5 288.694 53.9196   9
  11  -2   6 717.777 72.1628  14
  11  -2   7 75.4088 42.0595  14
 -11   1   4 346.021 55.7260  33
 -11   1   3 121.799 60.0889  33
 -11   1   2 115.575 63.0106  33
 -11   1   1 58.7377 69.0869   9
 -11   1   1 150.451 65.0502  33
  11  -1  -1 117.658 54.9736  37
 -11   1   0 141.782 76.0599   9
 -11   1   0 65.0630 57.0376  33
  11  -1   0 85.5061 57.5624  37
  11  -1   1 341.363 63.5971  37
 -11   1  -2 20.7591 76.9500   9
 -11   1  -3 35.1538 74.0491   9
  11  -1   3 17.0934 56.4761  37
 -11   1  -4 553.142 81.0917   9
  11  -1   4 574.573 67.1540  37
 -11   1  -5 67.0428 61.3899   9
 -11   1  -6 52.5592 48.9548   9
  11  -1   6 81.8041 65.6568  14
  11  -1   7 1229.66 71.5430  29
  11  -1   7 1048.11 90.1834  14
  11  -1   8 69.5992 16.0342  29
 -11   0   4 139.724 52.0424  33
 -11   0   3 401.461 68.7832  33
 -11   0   2 274.891 71.2734  33
 -11   0   1-2.20006 72.1188   9
 -11   0   1 64.6170 66.9376  33
 -11   0   0 176.668 81.8183   9
 -11   0   0 10.6415 61.6803  33
 -11   0  -2 32.3398 85.2353   9
 -11   0  -3-46.0335 83.3039   9
 -11   0  -4 73.7844 77.2763   9
 -11   0  -5 637.340 86.0964   9
 -11   0  -6 266.295 67.1472   9
  11   0   6 535.251 75.5328  14
  11   0   7 198.284 65.3932  14
  11   0   8 957.086 56.1840  29
  11   0   8 740.322 75.7393  14
 -11  -1   4 282.645 56.2761  33
 -11  -1   4 389.181 67.9022  31
 -11  -1   3 63.6339 61.0731  33
 -11  -1   2 612.174 80.6662  33
 -11  -1   1 199.595 68.2492  33
 -11  -1   1 71.2614 76.6868   9
 -11  -1   0 160.626 66.9363  33
 -11  -1   0 100.723 82.7551   9
  11   1   1 219.755 74.5100  36
  11   1   2 1.78754 72.3801  36
 -11  -1  -3 243.486 92.9555   9
 -11  -1  -4 31.4039 84.5650   9
 -11  -1  -5 418.571 86.8935   9
 -11  -1  -6 858.817 94.0455   9
 -11  -1  -6 1313.89 295.671  26
 -11  -1  -7 245.918 59.7584   9
  11   1   7 404.106 66.0259  14
  11   1   8 22.6470 21.4739  29
  11   1   8 39.8512 54.8275  14
 -11  -2   3 68.7999 59.0425  33
 -11  -2   3 95.4157 74.7127  31
 -11  -2   2 28.9832 64.7683  33
 -11  -2   2 8.56005 86.5807  31
 -11  -2   1 549.885 75.8902  33
 -11  -2   1 447.651 82.9826   9
 -11  -2   0 337.551 71.1347  33
 -11  -2   0 322.411 90.1678   9
  11   2   0 551.254 77.2362  36
 -11  -2  -1 54.8505 87.8429   9
  11   2   1 112.284 73.1539  36
  11   2   2 620.432 85.0445  36
 -11  -2  -3 26.6118 92.6768   9
 -11  -2  -4 758.478 106.630   9
 -11  -2  -5 237.264 88.9316   9
  11   2   5 338.769 71.4441  36
 -11  -2  -5 227.551 360.236  26
 -11  -2  -6-26.8237 74.2183   9
 -11  -2  -6-185.077 311.675  26
 -11  -2  -7 112.714 64.3752   9
 -11  -2  -7 405.725 250.823  26
 -11  -3   2 740.988 79.0018  33
 -11  -3   2 945.911 89.9616  31
 -11  -3   1 23.4861 63.8011  33
 -11  -3   1 9.56469 76.2061  31
 -11  -3   0 716.732 81.1598  33
 -11  -3   0 660.358 99.5832   9
 -11  -3  -1 1069.16 120.548   9
  11   3   1 1234.13 102.190  36
  11   3   2 10.0193 69.0651  36
 -11  -3  -3 133.128 95.1722   9
 -11  -3  -4 246.005 94.6959   9
 -11  -3  -4 128.018 374.026  26
 -11  -3  -5 22.4735 88.5977   9
 -11  -3  -5 30.7769 359.562  26
  11   3   5-14.1610 64.3303  36
 -11  -3  -6-63.1154 79.2594   9
 -11  -3  -6 167.632 326.342  26
  11   3   6 117.496 59.4952  36
 -11  -3  -7-18.9230 66.7967   9
 -11  -3  -7 241.423 275.492  26
 -11  -4   0-118.206 265.767  26
 -11  -4  -1 132.137 82.4896   9
 -11  -4  -1 46.9807 307.005  26
  11   4   1 142.785 63.8239  36
 -11  -4  -2 468.502 334.892  26
  11   4   2 153.450 64.6227  36
 -11  -4  -4 158.967 91.0477   9
 -11  -4  -4 170.909 347.745  26
 -11  -4  -5-17.7383 88.4324   9
 -11  -4  -5-167.868 346.818  26
  11   4   5 99.0837 59.6794  36
 -11  -4  -6 23.9032 78.3811   9
 -11  -4  -6 292.434 322.294  26
 -11  -4  -7 94.1152 277.478  26
 -11  -4  -8 357.994 207.603  26
 -11  -5  -1 22.6490 58.0715  20
 -11  -5  -2 286.332 282.398  26
 -11  -5  -3 49.8676 305.314  26
  11   5   3 127.554 56.2478  36
 -11  -5  -5 147.769 312.024  26
  11   5   5 84.9862 53.2158  36
 -11  -5  -6 519.580 294.107  26
 -11  -5  -7 124.659 258.972  26
 -11  -5  -7 28.7561 48.2361  20
 -11  -5  -8 250.142 201.586  26
 -11  -6  -1 238.461 46.0779  20
 -11  -6  -2 94.5473 51.4674  20
 -11  -6  -3 653.022 240.725  26
 -11  -6  -4 131.576 260.243  26
 -11  -6  -4 167.913 59.9986  20
 -11  -6  -5 42.9174 56.6732  20
 -11  -6  -6-9.57308 249.460  26
 -11  -6  -6 4.36082 50.3517  20
 -11  -6  -7 166.294 216.985  26
 -11  -6  -8 157.804 73.3020  25
 -11  -7  -3-9.25089 38.8738  20
 -11  -7  -5 56.7360 41.6729  20
 -12   1  -2 41.2314 41.5426   9
 -12   1  -3 33.8563 39.3017   9
 -12   0  -1 122.445 52.5036   9
 -12   0  -3-38.7932 48.7282   9
 -12   0  -4 8.51021 43.6997   9
 -12  -1  -1 318.288 58.3893   9
 -12  -1  -3 146.210 220.044  26
 -12  -1  -3 161.625 57.4265   9
 -12  -1  -4-59.1347 199.908  26
 -12  -1  -4 22.6214 51.8345   9
 -12  -1  -5 15.1891 43.4059   9
 -12  -2  -1 119.139 52.9252   9
 -12  -2  -3 905.164 237.388  26
 -12  -2  -3 463.770 69.8317   9
 -12  -2  -4 291.951 217.732  26
 -12  -2  -4 162.391 57.8026   9
 -12  -2  -5 247.097 186.261  26
 -12  -2  -5 112.704 51.5572   9
 -12  -3  -1 618.117 181.988  26
 -12  -3  -2 50.9341 54.7537   9
 -12  -3  -4 220.595 209.915  26
 -12  -3  -4 46.0405 53.8797   9
 -12  -3  -5 229.094 191.590  26
 -12  -3  -5 175.686 49.7011   9
 -12  -4  -2 76.2220 36.4186  20
 -12  -4  -5 12.1421 170.173  26
 -12  -4  -5 112.580 36.3017  20
   0   0   0    0.00    0.00   0
TITL 1 in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184   9.771061  10.192411  12.586302  73.6147  79.5277  83.4122
ZERR    1.00   0.000830   0.000614   0.000703   0.0052   0.0062   0.0059
LATT  1
SFAC C H Li O Cu
UNIT 40.00 47.00 1.00 24.00 2.00
REM  CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              15276
_shelx_res_file
;
TITL cc2_12b_a.res in P-1
    compound_3.res
    created by SHELXL-2018/3 at 20:00:11 on 07-May-2024
REM Old TITL CC2_12B in P-1
REM SHELXT solution in P-1: R1 0.241, Rweak 0.014, Alpha 0.065
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C23 O8 Cu Li2
CELL 1.54184 9.771061 10.192411 12.586302 73.6147 79.5277 83.4122
ZERR 1 0.00083 0.000614 0.000703 0.0052 0.0062 0.0059
LATT 1
SFAC C H Cu Li O
UNIT 40 49 2 1 24
EQIV $1 -X,2-Y,1-Z
EQIV $2 1-X,-Y,1-Z
EQIV $3 1-X,1-Y,2-Z
DFIX 0.85 O3 H3 O6 H6
SIMU 0.01 0.02 2 C16 O9 C17 C18 O8 C15
DANG 1.88 H6 C12
SADI Li1 H12a Li1 H12b
SADI Li1 H14a Li1 H14b
DFIX 0.85 O3 H3
L.S. 4
PLAN  4
SIZE 0.03 0.07 0.14
TEMP -173.15(11)
CONF
FREE O13 O14
FREE O13 Li1
FREE H6 H6_$1
FREE Cu1 Cu1_$3
FREE O10 Li1_$2
BOND
list 4
MORE -1
BOND $H
HTAB
fmap 2
acta
SHEL 999 0.83
REM <olex2.extras>
REM <HklSrc "%.\\1.2mask.hkl">
REM </olex2.extras>
WGHT    0.143500    2.315200
FVAR       2.73626
CU1   3    0.384126    0.440956    1.044541    11.00000    0.03223    0.03492 =
         0.04014    0.01018   -0.00172    0.00028
O4    5    0.305028    0.567989    0.919886    11.00000    0.03648    0.04078 =
         0.02946    0.00678    0.00060    0.00025
O3    5    0.732106   -0.104614    0.684073    11.00000    0.04656    0.04805 =
         0.03204    0.00147    0.00306    0.00037
O2    5    0.660649    0.421690    0.870353    11.00000    0.04801    0.05178 =
         0.03373    0.00184    0.00199   -0.01107
O6    5    0.113711    1.033353    0.510737    11.00000    0.04228    0.06037 =
         0.02627    0.01324   -0.00584   -0.00309
O5    5    0.505055    0.666804    0.841593    11.00000    0.03505    0.05371 =
         0.06328    0.03347   -0.00871   -0.00143
O1    5    0.463330    0.319721    0.950680    11.00000    0.04206    0.04052 =
         0.08592   -0.01251    0.01497   -0.00464
O7    5    0.200096    0.327269    1.123609    11.00000    0.03440    0.05354 =
         0.08318    0.02661   -0.00155   -0.00332
AFIX   7
H7A   2    0.173763    0.283559    1.077023    11.00000   -1.50000
H7B   2    0.217203    0.255346    1.183695    11.00000   -1.50000
AFIX   0
C9    1    0.307045    0.754266    0.757139    11.00000    0.04271    0.03420 =
         0.02391    0.00100   -0.00162    0.00601
C5    1    0.698738    0.002899    0.728653    11.00000    0.04219    0.04669 =
         0.03179    0.00444   -0.00241   -0.00085
C8    1    0.378076    0.655935    0.845883    11.00000    0.03694    0.03791 =
         0.03262    0.00168   -0.00329    0.00718
C2    1    0.620315    0.216953    0.829577    11.00000    0.04529    0.03957 =
         0.04058    0.00671   -0.00031   -0.00121
C1    1    0.579352    0.327859    0.886255    11.00000    0.04375    0.03970 =
         0.04293    0.01413   -0.00898   -0.00045
C10   1    0.166928    0.749488    0.755060    11.00000    0.04280    0.05581 =
         0.03071    0.01102   -0.00206   -0.00455
AFIX  43
H10   2    0.114814    0.681778    0.810525    11.00000   -1.20000
AFIX   0
C7    1    0.733814    0.226082    0.742948    11.00000    0.05621    0.05078 =
         0.04008    0.00422   -0.00074   -0.01387
AFIX  43
H7    2    0.785553    0.305501    0.718947    11.00000   -1.20000
AFIX   0
C12   1    0.176775    0.941201    0.591138    11.00000    0.04514    0.04717 =
         0.02221    0.00238   -0.00402    0.00040
C14   1    0.381163    0.853890    0.675312    11.00000    0.03610    0.04794 =
         0.04053    0.00358   -0.00340   -0.00038
AFIX  43
H14   2    0.477583    0.858547    0.675817    11.00000   -1.20000
AFIX   0
C6    1    0.771448    0.121681    0.692112    11.00000    0.05072    0.06197 =
         0.03192    0.00019    0.00467   -0.01380
AFIX  43
H6A   2    0.847165    0.130358    0.631925    11.00000   -1.20000
AFIX   0
C4    1    0.588345   -0.007771    0.816736    11.00000    0.06009    0.04052 =
         0.05550    0.00008    0.01787   -0.00849
AFIX  43
H4    2    0.539242   -0.088896    0.843512    11.00000   -1.20000
AFIX   0
C13   1    0.316504    0.946602    0.592935    11.00000    0.04119    0.04473 =
         0.03015    0.00830   -0.00264   -0.00311
AFIX  43
H13   2    0.368694    1.014212    0.537429    11.00000   -1.20000
AFIX   0
C3    1    0.549986    0.098510    0.865204    11.00000    0.05669    0.04233 =
         0.06085   -0.00307    0.01925   -0.00601
AFIX  43
H3A   2    0.473322    0.090364    0.924595    11.00000   -1.20000
AFIX   0
O8    5    0.081983    0.206432    0.988863    11.00000    0.06912    0.16107 =
         0.13979   -0.04521   -0.01128    0.01188
C11   1    0.101491    0.842142    0.673156    11.00000    0.03700    0.07871 =
         0.03698    0.01676   -0.00472   -0.00994
AFIX  43
H11   2    0.004893    0.838042    0.672981    11.00000   -1.20000
AFIX   0
O10   5    0.632846    0.537432    0.492481    11.00000    0.09477    0.10822 =
         0.15872   -0.05644   -0.02900    0.00143
O9    5    0.098417    0.296367    0.754860    11.00000    0.11687    0.19031 =
         0.14388   -0.10063    0.03796   -0.01554
C20   1    0.614188    0.429572    0.453870    11.00000    0.11606    0.10251 =
         0.08919   -0.04486    0.00211    0.02991
AFIX  23
H20A  2    0.696253    0.362893    0.461404    11.00000   -1.20000
H20B  2    0.604375    0.462237    0.373547    11.00000   -1.20000
AFIX   0
C17   1    0.042043    0.380745    0.822525    11.00000    0.09714    0.16583 =
         0.11944   -0.08309   -0.00533    0.00872
AFIX  23
H17A  2   -0.031199    0.445081    0.787530    11.00000   -1.20000
H17B  2    0.115637    0.435331    0.829864    11.00000   -1.20000
AFIX   0
C18   1   -0.018773    0.299867    0.934716    11.00000    0.07635    0.18085 =
         0.11102   -0.07478   -0.01165    0.03033
AFIX  23
H18A  2   -0.059153    0.362762    0.981288    11.00000   -1.20000
H18B  2   -0.095151    0.248610    0.927384    11.00000   -1.20000
AFIX   0
C19   1    0.515989    0.638980    0.478882    11.00000    0.13869    0.08688 =
         0.13476   -0.05014   -0.00888    0.00085
AFIX  23
H19A  2    0.505849    0.673732    0.398712    11.00000   -1.20000
H19B  2    0.531282    0.717240    0.506369    11.00000   -1.20000
AFIX   0
C15   1    0.138255    0.122994    0.908437    11.00000    0.11080    0.14189 =
         0.18357   -0.05707    0.03099   -0.00411
AFIX  23
H15A  2    0.209901    0.053351    0.940044    11.00000   -1.20000
H15B  2    0.062027    0.074383    0.897454    11.00000   -1.20000
AFIX   0
C16   1    0.198889    0.207922    0.802099    11.00000    0.12862    0.16872 =
         0.17882   -0.08317    0.05622    0.00200
AFIX  43
H16   2    0.294502    0.202828    0.769955    11.00000   -1.20000
AFIX   0
H3    2    0.780895   -0.082471    0.619256    11.00000   -1.50000
H6    2    0.028620    1.020980    0.512925    10.50000   -1.50000
PART -1
O11   5    0.954887    0.416266    0.535787    10.50000    0.07798    0.05249 =
         0.05078   -0.00308    0.00492   -0.00615
AFIX   6
O12   5    0.888353    0.731399    0.435692    10.50000    0.09544    0.05716 =
         0.03392   -0.00752    0.00693   -0.01401
H12A  2    0.925599    0.746213    0.365501    10.50000   -1.50000
H12B  2    0.895816    0.807350    0.452242    10.50000   -1.50000
AFIX   0
LI1   4    0.818775    0.567199    0.532374    10.50000    0.07203    0.06770 =
         0.03444   -0.01773    0.00040   -0.00734
AFIX   6
O14   5    0.745960    0.614508    0.668983    10.50000    0.09694    0.04647 =
         0.04094   -0.00115    0.00629   -0.01505
H14A  2    0.733666    0.559870    0.736424    10.50000   -1.50000
H14B  2    0.721000    0.695829    0.678221    10.50000   -1.50000
AFIX   0
PART 1
O13   5    0.817075    0.573500    0.632856    10.50000    0.11241    0.07851 =
         0.05381   -0.02221    0.02186   -0.00299
HKLF 4
REM  cc2_12b_a.res in P-1
REM wR2 = 0.2608, GooF = S = 1.093, Restrained GooF = 1.112 for all data
REM R1 = 0.0893 for 3048 Fo > 4sig(Fo) and 0.1141 for all 4145 data
REM 338 parameters refined using 42 restraints
END
WGHT      0.1435      2.3150
REM Instructions for potential hydrogen bonds
HTAB O7 O8
EQIV $5 -x+1, -y, -z+2
HTAB O7 O3_$5
EQIV $6 x, y-1, z
HTAB C4 O5_$6
EQIV $7 x-1, y+1, z
HTAB C11 O3_$7
EQIV $8 x-1, y, z
HTAB C17 O13_$8
EQIV $9 -x, -y+1, -z+2
HTAB C18 O4_$9
EQIV $4 -x+1, -y+1, -z+1
HTAB O3 O6_$4
HTAB O6 O6_$1
REM Highest difference peak  1.212,  deepest hole -1.321,  1-sigma level  0.111
Q1    1   0.3842  0.5238  1.0678  11.00000  0.05    1.21
Q2    1   0.3781  0.3532  1.0320  11.00000  0.05    0.88
Q3    1   0.4749  0.4272  1.0639  11.00000  0.05    0.80
Q4    1   0.2987  0.4596  1.0176  11.00000  0.05    0.75
;
_shelx_res_checksum              7924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.38413(8) 0.44096(8) 1.04454(7) 0.0407(3) Uani d 1 . .
O O4 0.3050(4) 0.5680(4) 0.9199(3) 0.0399(9) Uani d 1 . .
O O3 0.7321(5) -0.1046(4) 0.6841(3) 0.0462(10) Uani d 1 . .
O O2 0.6606(5) 0.4217(4) 0.8704(3) 0.0477(10) Uani d 1 . .
O O6 0.1137(4) 1.0334(5) 0.5107(3) 0.0481(11) Uani d 1 . .
O O5 0.5051(4) 0.6668(5) 0.8416(4) 0.0609(14) Uani d 1 . .
O O1 0.4633(5) 0.3197(4) 0.9507(5) 0.0602(13) Uani d 1 . .
O O7 0.2001(5) 0.3273(5) 1.1236(5) 0.0673(15) Uani d 1 . .
H H7A 0.173763 0.283559 1.077023 0.101 Uiso d 1 . .
H H7B 0.217203 0.255346 1.183695 0.101 Uiso d 1 . .
C C9 0.3070(6) 0.7543(5) 0.7571(4) 0.0366(12) Uani d 1 . .
C C5 0.6987(6) 0.0029(6) 0.7287(5) 0.0439(14) Uani d 1 . .
C C8 0.3781(6) 0.6559(5) 0.8459(4) 0.0392(13) Uani d 1 . .
C C2 0.6203(7) 0.2170(6) 0.8296(5) 0.0464(14) Uani d 1 . .
C C1 0.5794(6) 0.3279(6) 0.8863(5) 0.0473(15) Uani d 1 . .
C C10 0.1669(7) 0.7495(7) 0.7551(5) 0.0482(15) Uani d 1 . .
H H10 0.114814 0.681778 0.810525 0.058 Uiso calc 1 . .
C C7 0.7338(7) 0.2261(7) 0.7429(5) 0.0525(16) Uani d 1 . .
H H7 0.785553 0.305501 0.718947 0.063 Uiso calc 1 . .
C C12 0.1768(6) 0.9412(6) 0.5911(4) 0.0410(13) Uani d 1 . .
C C14 0.3812(6) 0.8539(6) 0.6753(5) 0.0453(14) Uani d 1 . .
H H14 0.477583 0.858547 0.675817 0.054 Uiso calc 1 . .
C C6 0.7714(7) 0.1217(7) 0.6921(5) 0.0515(16) Uani d 1 . .
H H6A 0.847165 0.130358 0.631925 0.062 Uiso calc 1 . .
C C4 0.5883(8) -0.0078(6) 0.8167(6) 0.0578(18) Uani d 1 . .
H H4 0.539242 -0.088896 0.843512 0.069 Uiso calc 1 . .
C C13 0.3165(6) 0.9466(6) 0.5929(4) 0.0429(14) Uani d 1 . .
H H13 0.368694 1.014212 0.537429 0.051 Uiso calc 1 . .
C C3 0.5500(8) 0.0985(6) 0.8652(6) 0.0590(18) Uani d 1 . .
H H3A 0.473322 0.090364 0.924595 0.071 Uiso calc 1 . .
O O8 0.0820(8) 0.2064(10) 0.9889(8) 0.125(3) Uani d 1 . .
C C11 0.1015(7) 0.8421(8) 0.6732(5) 0.0572(18) Uani d 1 . .
H H11 0.004893 0.838042 0.672981 0.069 Uiso calc 1 . .
O O10 0.6328(9) 0.5374(9) 0.4925(8) 0.116(3) Uani d 1 . .
O O9 0.0984(11) 0.2964(12) 0.7549(9) 0.146(3) Uani d 1 . .
C C20 0.6142(13) 0.4296(12) 0.4539(10) 0.104(4) Uani d 1 . .
H H20A 0.696253 0.362893 0.461404 0.125 Uiso calc 1 . .
H H20B 0.604375 0.462237 0.373547 0.125 Uiso calc 1 . .
C C17 0.0420(14) 0.3807(15) 0.8225(11) 0.121(3) Uani d 1 . .
H H17A -0.031199 0.445081 0.787530 0.145 Uiso calc 1 . .
H H17B 0.115637 0.435331 0.829864 0.145 Uiso calc 1 . .
C C18 -0.0188(13) 0.2999(15) 0.9347(10) 0.119(3) Uani d 1 . .
H H18A -0.059153 0.362762 0.981288 0.143 Uiso calc 1 . .
H H18B -0.095151 0.248610 0.927384 0.143 Uiso calc 1 . .
C C19 0.5160(16) 0.6390(12) 0.4789(13) 0.118(4) Uani d 1 . .
H H19A 0.505849 0.673732 0.398712 0.142 Uiso calc 1 . .
H H19B 0.531282 0.717240 0.506369 0.142 Uiso calc 1 . .
C C15 0.1383(18) 0.1230(17) 0.9084(15) 0.150(4) Uani d 1 . .
H H15A 0.209901 0.053351 0.940044 0.180 Uiso calc 1 . .
H H15B 0.062027 0.074383 0.897454 0.180 Uiso calc 1 . .
C C16 0.1989(19) 0.2079(18) 0.8021(16) 0.163(4) Uani d 1 . .
H H16 0.294502 0.202828 0.769955 0.195 Uiso calc 1 . .
H H3 0.78(2) -0.08(2) 0.619(8) 0.244 Uiso d 1 . .
H H6 0.029(14) 1.02(3) 0.51(3) 0.244 Uiso d 0.5 . .
O O11 0.9549(12) 0.4163(10) 0.5358(8) 0.064(3) Uani d 0.5 A -1
O O12 0.8884(13) 0.7314(10) 0.4357(7) 0.065(3) Uani d 0.5 A -1
H H12A 0.925599 0.746213 0.365501 0.097 Uiso d 0.5 A -1
H H12B 0.895816 0.807350 0.452242 0.097 Uiso d 0.5 A -1
Li Li1 0.819(3) 0.567(3) 0.5324(18) 0.058(6) Uani d 0.5 A -1
O O14 0.7460(14) 0.6145(10) 0.6690(9) 0.065(3) Uani d 0.5 A -1
H H14A 0.733666 0.559870 0.736424 0.098 Uiso d 0.5 A -1
H H14B 0.721000 0.695829 0.678221 0.098 Uiso d 0.5 A -1
O O13 0.8171(17) 0.5735(14) 0.6329(10) 0.085(4) Uani d 0.5 A 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0322(5) 0.0349(5) 0.0401(5) 0.0003(3) -0.0017(3) 0.0102(3)
O4 0.036(2) 0.041(2) 0.0295(18) 0.0003(16) 0.0006(15) 0.0068(15)
O3 0.047(2) 0.048(2) 0.0320(19) 0.0004(18) 0.0031(17) 0.0015(17)
O2 0.048(2) 0.052(2) 0.034(2) -0.0111(19) 0.0020(17) 0.0018(17)
O6 0.042(2) 0.060(2) 0.0263(18) -0.0031(19) -0.0058(16) 0.0132(17)
O5 0.035(2) 0.054(3) 0.063(3) -0.0014(18) -0.009(2) 0.033(2)
O1 0.042(3) 0.041(2) 0.086(3) -0.0046(18) 0.015(2) -0.013(2)
O7 0.034(2) 0.054(3) 0.083(3) -0.0033(19) -0.002(2) 0.027(2)
C9 0.043(3) 0.034(3) 0.024(2) 0.006(2) -0.002(2) 0.001(2)
C5 0.042(3) 0.047(3) 0.032(3) -0.001(2) -0.002(2) 0.004(2)
C8 0.037(3) 0.038(3) 0.033(3) 0.007(2) -0.003(2) 0.002(2)
C2 0.045(3) 0.040(3) 0.041(3) -0.001(2) 0.000(2) 0.007(2)
C1 0.044(3) 0.040(3) 0.043(3) 0.000(3) -0.009(3) 0.014(2)
C10 0.043(3) 0.056(3) 0.031(3) -0.005(3) -0.002(2) 0.011(2)
C7 0.056(4) 0.051(4) 0.040(3) -0.014(3) -0.001(3) 0.004(3)
C12 0.045(3) 0.047(3) 0.022(2) 0.000(2) -0.004(2) 0.002(2)
C14 0.036(3) 0.048(3) 0.041(3) 0.000(2) -0.003(2) 0.004(3)
C6 0.051(4) 0.062(4) 0.032(3) -0.014(3) 0.005(3) 0.000(3)
C4 0.060(4) 0.041(3) 0.055(4) -0.008(3) 0.018(3) 0.000(3)
C13 0.041(3) 0.045(3) 0.030(3) -0.003(2) -0.003(2) 0.008(2)
C3 0.057(4) 0.042(3) 0.061(4) -0.006(3) 0.019(3) -0.003(3)
O8 0.069(4) 0.161(6) 0.140(6) 0.012(4) -0.011(4) -0.045(5)
C11 0.037(3) 0.079(5) 0.037(3) -0.010(3) -0.005(2) 0.017(3)
O10 0.095(5) 0.108(6) 0.159(8) 0.001(4) -0.029(5) -0.056(5)
O9 0.117(6) 0.190(7) 0.144(6) -0.016(5) 0.038(5) -0.101(6)
C20 0.116(9) 0.103(8) 0.089(7) 0.030(7) 0.002(6) -0.045(6)
C17 0.097(6) 0.166(8) 0.119(6) 0.009(6) -0.005(5) -0.083(6)
C18 0.076(5) 0.181(7) 0.111(6) 0.030(5) -0.012(5) -0.075(6)
C19 0.139(11) 0.087(7) 0.135(11) 0.001(7) -0.009(9) -0.050(7)
C15 0.111(7) 0.142(8) 0.184(8) -0.004(6) 0.031(6) -0.057(7)
C16 0.129(8) 0.169(8) 0.179(8) 0.002(6) 0.056(7) -0.083(7)
O11 0.078(7) 0.052(5) 0.051(5) -0.006(5) 0.005(5) -0.003(4)
O12 0.095(8) 0.057(6) 0.034(4) -0.014(5) 0.007(5) -0.008(4)
Li1 0.072(16) 0.068(14) 0.034(10) -0.007(11) 0.000(10) -0.018(10)
O14 0.097(9) 0.046(5) 0.041(5) -0.015(6) 0.006(6) -0.001(4)
O13 0.112(11) 0.079(8) 0.054(7) -0.003(7) 0.022(7) -0.022(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Cu1 O2 . 2_667 89.60(17) ?
O4 Cu1 O5 . 2_667 169.14(17) ?
O4 Cu1 O7 . . 97.95(18) ?
O2 Cu1 O5 2_667 2_667 88.7(2) ?
O2 Cu1 O7 2_667 . 95.2(2) ?
O5 Cu1 O7 2_667 . 92.89(18) ?
O1 Cu1 O4 . . 90.9(2) ?
O1 Cu1 O2 . 2_667 168.96(18) ?
O1 Cu1 O5 . 2_667 88.7(2) ?
O1 Cu1 O7 . . 95.7(2) ?
C8 O4 Cu1 . . 121.3(4) ?
C5 O3 H3 . . 112(10) ?
C1 O2 Cu1 . 2_667 120.0(4) ?
C12 O6 H6 . . 115(5) ?
C8 O5 Cu1 . 2_667 124.2(3) ?
C1 O1 Cu1 . . 126.8(5) ?
Cu1 O7 H7A . . 111.6 ?
Cu1 O7 H7B . . 112.4 ?
H7A O7 H7B . . 101.9 ?
C10 C9 C8 . . 121.2(5) ?
C10 C9 C14 . . 118.6(5) ?
C14 C9 C8 . . 120.2(5) ?
O3 C5 C6 . . 123.2(5) ?
O3 C5 C4 . . 117.8(6) ?
C4 C5 C6 . . 119.0(6) ?
O4 C8 C9 . . 117.7(5) ?
O5 C8 O4 . . 125.1(5) ?
O5 C8 C9 . . 117.2(5) ?
C7 C2 C1 . . 121.5(6) ?
C3 C2 C1 . . 120.1(5) ?
C3 C2 C7 . . 118.3(6) ?
O2 C1 O1 . . 124.0(6) ?
O2 C1 C2 . . 119.7(5) ?
O1 C1 C2 . . 116.3(6) ?
C9 C10 H10 . . 119.6 ?
C9 C10 C11 . . 120.8(5) ?
C11 C10 H10 . . 119.6 ?
C2 C7 H7 . . 119.6 ?
C6 C7 C2 . . 120.8(6) ?
C6 C7 H7 . . 119.6 ?
O6 C12 C13 . . 119.9(5) ?
O6 C12 C11 . . 120.8(6) ?
C13 C12 C11 . . 119.3(5) ?
C9 C14 H14 . . 119.6 ?
C13 C14 C9 . . 120.9(6) ?
C13 C14 H14 . . 119.6 ?
C5 C6 H6A . . 119.9 ?
C7 C6 C5 . . 120.1(6) ?
C7 C6 H6A . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C3 C4 C5 . . 120.2(6) ?
C3 C4 H4 . . 119.9 ?
C12 C13 C14 . . 120.2(5) ?
C12 C13 H13 . . 119.9 ?
C14 C13 H13 . . 119.9 ?
C2 C3 H3A . . 119.3 ?
C4 C3 C2 . . 121.4(6) ?
C4 C3 H3A . . 119.3 ?
C18 O8 C15 . . 103.7(11) ?
C10 C11 C12 . . 120.2(6) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C20 O10 C19 . . 110.9(10) ?
C20 O10 Li1 . . 123.0(10) ?
C19 O10 Li1 . . 124.9(10) ?
C16 O9 C17 . . 109.9(12) ?
O10 C20 H20A . . 109.8 ?
O10 C20 H20B . . 109.8 ?
O10 C20 C19 . 2_666 109.2(9) ?
H20A C20 H20B . . 108.3 ?
C19 C20 H20A 2_666 . 109.8 ?
C19 C20 H20B 2_666 . 109.8 ?
O9 C17 H17A . . 109.5 ?
O9 C17 H17B . . 109.5 ?
O9 C17 C18 . . 110.9(12) ?
H17A C17 H17B . . 108.0 ?
C18 C17 H17A . . 109.5 ?
C18 C17 H17B . . 109.5 ?
O8 C18 C17 . . 111.8(10) ?
O8 C18 H18A . . 109.3 ?
O8 C18 H18B . . 109.3 ?
C17 C18 H18A . . 109.3 ?
C17 C18 H18B . . 109.3 ?
H18A C18 H18B . . 107.9 ?
O10 C19 C20 . 2_666 107.7(10) ?
O10 C19 H19A . . 110.2 ?
O10 C19 H19B . . 110.2 ?
C20 C19 H19A 2_666 . 110.2 ?
C20 C19 H19B 2_666 . 110.2 ?
H19A C19 H19B . . 108.5 ?
O8 C15 H15A . . 109.4 ?
O8 C15 H15B . . 109.4 ?
H15A C15 H15B . . 108.0 ?
C16 C15 O8 . . 111.1(13) ?
C16 C15 H15A . . 109.4 ?
C16 C15 H15B . . 109.4 ?
O9 C16 C15 . . 109.4(14) ?
O9 C16 H16 . . 125.3 ?
C15 C16 H16 . . 125.3 ?
H12A O12 H12B . . 104.5 ?
Li1 O12 H12A . . 127.5 ?
Li1 O12 H12B . . 127.9 ?
O11 Li1 O10 . . 114.4(12) ?
O12 Li1 O10 . . 109.6(13) ?
O12 Li1 O11 . . 111.6(13) ?
O12 Li1 O14 . . 103.7(12) ?
O14 Li1 O10 . . 97.5(12) ?
O14 Li1 O11 . . 118.6(13) ?
O13 Li1 O10 . . 116.5(17) ?
O13 Li1 O11 . . 97.0(17) ?
O13 Li1 O12 . . 107.0(16) ?
O13 Li1 O14 . . 23.3(9) ?
Li1 O14 H14A . . 127.6 ?
Li1 O14 H14B . . 127.8 ?
H14A O14 H14B . . 104.5 ?
O13 O14 Li1 . . 34.7(14) ?
O13 O14 H14A . . 104.0 ?
O13 O14 H14B . . 138.1 ?
O14 O13 Li1 . . 122(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O4 . 1.949(4) ?
Cu1 O2 2_667 1.958(5) ?
Cu1 O5 2_667 1.959(4) ?
Cu1 O1 . 1.948(5) ?
Cu1 O7 . 2.178(4) ?
O4 C8 . 1.271(7) ?
O3 C5 . 1.349(8) ?
O3 H3 . 0.850(15) ?
O2 C1 . 1.263(8) ?
O6 C12 . 1.358(7) ?
O6 H6 . 0.85(2) ?
O5 C8 . 1.248(7) ?
O1 C1 . 1.265(8) ?
O7 H7A . 0.9149 ?
O7 H7B . 0.9178 ?
C9 C8 . 1.491(7) ?
C9 C10 . 1.381(9) ?
C9 C14 . 1.387(8) ?
C5 C6 . 1.395(9) ?
C5 C4 . 1.389(9) ?
C2 C1 . 1.481(9) ?
C2 C7 . 1.398(9) ?
C2 C3 . 1.380(9) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.384(8) ?
C7 H7 . 0.9500 ?
C7 C6 . 1.373(10) ?
C12 C13 . 1.377(9) ?
C12 C11 . 1.390(8) ?
C14 H14 . 0.9500 ?
C14 C13 . 1.384(8) ?
C6 H6A . 0.9500 ?
C4 H4 . 0.9500 ?
C4 C3 . 1.372(10) ?
C13 H13 . 0.9500 ?
C3 H3A . 0.9500 ?
O8 C18 . 1.415(15) ?
O8 C15 . 1.492(16) ?
C11 H11 . 0.9500 ?
O10 C20 . 1.363(13) ?
O10 C19 . 1.451(15) ?
O10 Li1 . 2.05(3) ?
O9 C17 . 1.379(13) ?
O9 C16 . 1.36(2) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C20 C19 2_666 1.517(18) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 C18 . 1.476(18) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.44(2) ?
C16 H16 . 0.9500 ?
O11 Li1 . 1.91(3) ?
O12 H12A . 0.8696 ?
O12 H12B . 0.8703 ?
O12 Li1 . 1.89(3) ?
Li1 O14 . 1.91(2) ?
Li1 O13 . 1.28(3) ?
O14 H14A . 0.8699 ?
O14 H14B . 0.8705 ?
O14 O13 . 0.889(14) ?
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
Cu1 O4 C8 O5 . . . . 3.3(8) ?
Cu1 O4 C8 C9 . . . . -176.6(4) ?
Cu1 O2 C1 O1 2_667 . . . 4.2(8) ?
Cu1 O2 C1 C2 2_667 . . . -174.3(4) ?
Cu1 O5 C8 O4 2_667 . . . -5.0(9) ?
Cu1 O5 C8 C9 2_667 . . . 174.9(4) ?
Cu1 O1 C1 O2 . . . . -2.6(9) ?
Cu1 O1 C1 C2 . . . . 175.9(4) ?
O3 C5 C6 C7 . . . . -178.5(6) ?
O3 C5 C4 C3 . . . . 180.0(6) ?
O6 C12 C13 C14 . . . . 179.3(6) ?
O6 C12 C11 C10 . . . . -179.5(6) ?
C9 C10 C11 C12 . . . . 0.4(11) ?
C9 C14 C13 C12 . . . . 0.0(10) ?
C5 C4 C3 C2 . . . . -1.0(12) ?
C8 C9 C10 C11 . . . . 179.2(6) ?
C8 C9 C14 C13 . . . . -179.5(5) ?
C2 C7 C6 C5 . . . . -1.8(10) ?
C1 C2 C7 C6 . . . . 179.2(6) ?
C1 C2 C3 C4 . . . . -177.9(7) ?
C10 C9 C8 O4 . . . . -0.3(8) ?
C10 C9 C8 O5 . . . . 179.8(6) ?
C10 C9 C14 C13 . . . . -0.2(9) ?
C7 C2 C1 O2 . . . . -12.2(9) ?
C7 C2 C1 O1 . . . . 169.3(6) ?
C7 C2 C3 C4 . . . . -0.7(11) ?
C14 C9 C8 O4 . . . . 178.9(5) ?
C14 C9 C8 O5 . . . . -0.9(8) ?
C14 C9 C10 C11 . . . . 0.0(10) ?
C6 C5 C4 C3 . . . . 1.4(11) ?
C4 C5 C6 C7 . . . . 0.0(10) ?
C13 C12 C11 C10 . . . . -0.5(11) ?
C3 C2 C1 O2 . . . . 164.9(6) ?
C3 C2 C1 O1 . . . . -13.7(9) ?
C3 C2 C7 C6 . . . . 2.1(10) ?
O8 C15 C16 O9 . . . . -64(2) ?
C11 C12 C13 C14 . . . . 0.3(10) ?
O10 Li1 O13 O14 . . . . -38(3) ?
O9 C17 C18 O8 . . . . 59.4(16) ?
C20 O10 C19 C20 . . . 2_666 60.5(14) ?
C17 O9 C16 C15 . . . . 61.7(18) ?
C18 O8 C15 C16 . . . . 59.6(18) ?
C19 O10 C20 C19 . . . 2_666 -61.4(15) ?
C15 O8 C18 C17 . . . . -56.5(14) ?
C16 O9 C17 C18 . . . . -59.2(16) ?
O11 Li1 O13 O14 . . . . -159.6(17) ?
O12 Li1 O13 O14 . . . . 85(2) ?
Li1 O10 C20 C19 . . . 2_666 130.4(12) ?
Li1 O10 C19 C20 . . . 2_666 -131.6(12) ?