#------------------------------------------------------------------------------
#$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 et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_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
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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
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0 -2 8 6242.56 337.680 24
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0 -2 8 6025.81 351.921 19
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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
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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
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0 2 4 305.058 28.0882 19
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0 -2 -5 504.482 60.9644 2
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0 2 7 84.6762 89.8209 6
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0 2 15 113.250 23.3421 24
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0 -3 12 85.9502 93.8688 5
0 -3 12 130.396 42.9094 24
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0 -3 7 11573.3 636.437 18
0 -3 7 10229.1 658.200 31
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-10 -4 4 525.005 93.7955 31
-10 -4 3 411.076 90.6397 33
-10 -4 3 383.148 104.167 31
-10 -4 2 534.454 102.539 33
-10 -4 2 726.159 114.808 31
-10 -4 1 316.427 100.959 9
-10 -4 1 810.340 117.719 31
-10 -4 1 1010.40 353.138 26
10 4 -1 741.963 93.0877 36
-10 -4 1 690.794 104.761 33
-10 -4 0 357.955 103.036 9
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 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
REM
REM
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) ?