#------------------------------------------------------------------------------
#$Date: 2024-05-23 04:50:14 +0300 (Thu, 23 May 2024) $
#$Revision: 292001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312515.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_2312515
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
'(C14 H19 N2)2 [Cu2 (C7 H5 O3)2 (C7 H4 O3)2 (H2 O1)2], 3(C4 H8 O2), H2 O1'
_chemical_formula_moiety
'2(C14 H19 N2 +), C28 H22 Cu2 O14 2-, 3(C4 H8 O2), H2 O1'
_chemical_formula_sum 'C68 H84 Cu2 N4 O21'
_chemical_formula_weight 1420.47
_chemical_name_systematic
;
Bis[8-(dimethylamino)-N,N-dimethylnaphthalen-1-aminium]
bis(\m-4-hydroxybenzoato)bis(\m-4-oxidobenzoato)bis[aquacopper(II)]
dioxane trisolvate 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 69.581(3)
_cell_angle_beta 75.988(2)
_cell_angle_gamma 79.651(2)
_cell_formula_units_Z 1
_cell_length_a 10.2155(2)
_cell_length_b 12.0897(3)
_cell_length_c 15.7111(4)
_cell_measurement_reflns_used 13870
_cell_measurement_temperature 100.01(10)
_cell_measurement_theta_max 76.3590
_cell_measurement_theta_min 3.9410
_cell_volume 1754.64(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.01(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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 0.0356
_diffrn_reflns_av_unetI/netI 0.0355
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 21601
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 70.067
_diffrn_reflns_theta_min 3.923
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.378
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.88981
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.344
_exptl_crystal_description irregular
_exptl_crystal_F_000 746
_exptl_crystal_size_max 0.191
_exptl_crystal_size_mid 0.155
_exptl_crystal_size_min 0.116
_refine_diff_density_max 1.052
_refine_diff_density_min -0.617
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.051
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 361
_refine_ls_number_reflns 6618
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0693
_refine_ls_R_factor_gt 0.0640
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+1.3001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1831
_refine_ls_wR_factor_ref 0.1894
_reflns_number_gt 5772
_reflns_number_total 6618
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jx3083.cif
_cod_data_source_block compound_7
_cod_database_code 2312515
_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 0.779
_shelx_estimated_absorpt_t_max 0.856
_shelx_hkl_file
;
0 0 1 2872.08 112.97
0 0 2 1467.83 58.20
0 0 2 1462.90 58.38
0 0 3 1262.23 50.37
0 0 3 1247.95 50.12
0 0 4 3404.09 134.03
0 0 4 3358.98 133.68
0 0 5 3686.65 148.64
0 0 5 3836.68 149.15
0 0 6 86.49 5.59
0 0 6 86.58 5.20
0 0 7 69.44 4.78
0 0 7 72.98 5.37
0 0 7 71.51 3.68
0 0 8 423.08 19.78
0 0 8 415.90 18.89
0 0 -8 398.99 16.87
0 0 8 426.13 17.24
0 0 9 181.78 10.21
0 0 9 192.83 8.70
0 0 10 20.31 1.89
0 0 10 17.38 1.64
0 0 10 19.68 1.85
0 0 -10 16.33 1.65
0 0 11 5.89 1.28
0 0 -11 4.75 1.10
0 0 11 7.53 1.31
0 0 11 5.03 1.11
0 0 12 42.86 3.27
0 0 12 42.02 3.05
0 0 12 49.33 3.31
0 0 12 41.49 2.93
0 0 -12 39.83 2.97
0 0 13 9.29 1.42
0 0 -13 10.62 1.47
0 0 -13 9.69 2.93
0 0 13 10.42 1.39
0 0 13 12.10 1.67
0 0 14 30.20 2.51
0 0 14 28.74 2.33
0 0 -14 30.11 2.52
0 0 14 33.91 2.49
0 0 15 37.90 2.46
0 0 15 30.22 2.04
0 0 16 44.28 3.00
0 0 17 15.48 1.44
0 0 18 1.68 0.44
0 -1 17 12.82 1.20
0 -1 16 16.15 1.59
0 -1 16 12.96 1.58
0 -1 15 1.27 0.81
0 -1 15 2.69 0.98
0 -1 15 2.36 0.99
0 -1 14 10.10 1.46
0 -1 14 7.26 1.39
0 -1 14 9.41 1.49
0 -1 14 8.82 1.21
0 -1 13 40.60 3.01
0 -1 13 34.82 2.62
0 -1 13 46.50 3.36
0 -1 13 35.94 2.73
0 -1 13 39.71 3.05
0 -1 12 1.83 0.97
0 -1 12 2.27 1.04
0 -1 12 2.07 0.84
0 1 -12 0.41 0.76
0 -1 12 1.26 0.76
0 1 -11 3.72 1.03
0 -1 11 5.44 1.20
0 -1 11 5.79 1.10
0 -1 11 5.47 1.26
0 1 -10 65.06 3.93
0 -1 10 70.56 3.99
0 -1 10 75.90 4.18
0 -1 9 66.02 3.75
0 -1 8 290.82 15.52
0 -1 7 192.73 11.29
0 -1 7 212.01 11.95
0 -1 6 5.18 1.17
0 -1 6 5.29 1.61
0 -1 6 3.74 1.76
0 -1 5 2.85 0.98
0 -1 5 2.21 1.30
0 -1 4 1345.42 54.48
0 -1 4 1383.53 55.53
0 -1 3 13.29 0.94
0 -1 3 12.50 1.33
0 -1 3 13.77 1.83
0 -1 2 15.80 1.10
0 -1 2 15.41 1.66
0 -1 1 362.57 14.29
0 -1 1 361.91 13.89
0 -1 0 487.14 19.61
0 -1 -1 613.12 24.67
0 -1 -2 790.16 31.53
0 -1 -3 1239.22 49.10
0 -1 -4 2097.73 83.16
0 1 4 2142.34 83.80
0 1 5 31.16 2.39
0 1 6 290.76 13.30
0 1 7 271.50 11.18
0 1 7 257.69 12.82
0 1 7 245.10 12.50
0 1 8 1634.58 62.62
0 -1 -8 1524.08 62.34
0 1 8 1630.11 64.87
0 1 8 1529.02 64.53
0 1 9 211.52 9.10
0 -1 -9 193.30 8.75
0 1 9 195.94 10.98
0 1 10 0.19 0.73
0 -1 -10 0.07 0.53
0 -1 -10 0.74 0.65
0 1 10 1.10 1.30
0 1 11 104.65 5.61
0 1 11 111.35 5.61
0 -1 -11 100.60 5.50
0 1 11 93.17 7.20
0 1 12 4.03 1.21
0 1 12 2.08 0.79
0 1 12 2.09 1.09
0 -1 -12 3.91 2.00
0 -1 -12 1.59 0.93
0 1 13 78.50 4.63
0 -1 -13 75.96 4.72
0 1 13 83.68 4.64
0 1 13 90.80 5.01
0 1 14 60.91 3.78
0 1 14 60.75 4.08
0 -1 -14 61.65 3.90
0 1 14 61.61 3.74
0 1 14 63.21 4.09
0 -1 -15 66.68 3.32
0 1 15 64.11 3.02
0 1 15 75.45 3.63
0 1 15 68.40 3.58
0 1 16 39.53 2.83
0 1 16 37.93 2.87
0 1 17 82.19 4.09
0 1 17 63.32 3.96
0 1 18 1.38 0.53
0 -2 17 11.30 0.99
0 -2 16 67.61 4.01
0 -2 16 86.96 4.07
0 -2 15 1.21 0.83
0 -2 15 1.94 0.88
0 -2 14 2.07 0.98
0 -2 14 0.11 0.88
0 -2 14 1.12 0.86
0 -2 13 18.21 1.85
0 -2 13 20.66 2.11
0 -2 13 19.87 2.08
0 -2 12 5.40 1.27
0 -2 12 5.73 1.16
0 -2 12 5.05 1.31
0 -2 11 214.26 9.92
0 -2 11 210.51 9.57
0 -2 11 218.05 9.78
0 -2 11 186.42 9.32
0 -2 10 84.65 4.87
0 -2 10 74.60 4.41
0 -2 10 86.16 4.74
0 -2 10 87.36 4.62
0 -2 9 295.18 13.00
0 -2 9 301.62 12.90
0 -2 9 283.44 12.73
0 -2 8 53.74 5.77
0 -2 7 231.93 13.23
0 -2 7 228.47 13.14
0 -2 6 33.98 3.86
0 -2 6 40.97 4.17
0 -2 5 64.65 4.91
0 -2 5 62.49 4.74
0 -2 5 60.90 2.91
0 -2 4 46.81 3.70
0 -2 4 37.91 2.39
0 -2 4 42.41 3.83
0 -2 3 488.90 20.22
0 -2 3 485.73 21.44
0 2 -2 9.21 1.04
0 -2 2 9.92 1.17
0 -2 2 12.04 1.64
0 2 -1 139.54 6.54
0 -2 1 167.99 7.10
0 -2 0 3051.70 123.92
0 -2 0 3233.69 124.04
0 2 1 5012.05 197.08
0 -2 -1 5015.60 197.56
0 -2 -2 24.09 1.86
0 -2 -2 23.79 1.99
0 -2 -3 451.11 19.14
0 -2 -3 471.20 19.63
0 -2 -4 3.97 0.79
0 -2 -4 3.08 1.19
0 -2 -5 331.99 13.49
0 2 5 301.90 13.20
0 -2 -6 2499.12 97.56
0 2 6 2422.45 97.88
0 2 7 349.25 16.37
0 2 7 392.91 15.63
0 2 8 101.44 4.90
0 -2 -8 100.23 4.80
0 2 9 53.69 4.82
0 2 9 51.87 3.08
0 2 10 28.57 2.18
0 2 10 29.41 2.24
0 -2 -10 25.53 2.15
0 2 10 30.48 3.73
0 2 11 52.21 3.40
0 -2 -11 57.84 3.54
0 -2 -11 45.21 5.55
0 2 11 53.59 5.21
0 2 12 20.23 2.06
0 2 12 13.85 2.77
0 -2 -12 24.91 2.17
0 -2 -12 12.15 3.21
0 2 13 111.98 6.14
0 2 13 131.56 6.71
0 -2 -13 105.72 9.79
0 -2 -13 130.86 6.67
0 2 13 134.88 6.73
0 2 13 120.45 6.31
0 2 14 82.36 5.12
0 -2 -14 92.00 5.16
0 2 14 97.90 5.30
0 2 14 84.90 4.84
0 2 15 12.76 1.74
0 -2 -15 12.70 1.71
0 2 15 13.00 1.52
0 2 15 14.58 1.88
0 2 16 4.83 1.14
0 -2 -16 3.39 1.02
0 2 16 5.59 1.26
0 2 17 3.79 0.97
0 2 17 4.58 0.99
0 2 18 0.34 0.55
0 -3 16 1.29 0.53
0 -3 15 1.21 0.72
0 -3 15 3.93 0.87
0 -3 14 0.81 0.85
0 -3 14 0.48 0.79
0 -3 13 20.87 2.11
0 -3 13 19.07 1.93
0 -3 13 15.31 1.62
0 -3 13 15.16 2.00
0 -3 12 29.34 2.73
0 -3 12 33.78 2.67
0 -3 12 26.68 2.31
0 -3 12 27.04 2.63
0 -3 11 36.45 3.10
0 -3 11 39.48 2.87
0 -3 11 38.46 3.00
0 -3 11 38.01 3.14
0 -3 10 130.55 6.82
0 -3 10 125.41 6.53
0 -3 10 117.12 6.37
0 -3 10 135.41 6.87
0 -3 9 398.31 17.34
0 -3 9 429.02 17.36
0 -3 9 380.65 16.98
0 -3 9 391.02 17.09
0 -3 8 496.76 21.45
0 -3 8 504.90 21.41
0 -3 8 534.18 26.37
0 -3 8 543.56 21.76
0 -3 7 13.75 2.88
0 -3 7 17.93 1.65
0 -3 6 301.88 16.02
0 -3 6 321.58 16.56
0 -3 6 296.14 12.87
0 -3 5 1.49 1.92
0 -3 5 2.89 1.65
0 -3 5 2.39 0.76
0 -3 5 2.80 0.76
0 -3 4 62.74 5.04
0 -3 4 53.32 3.48
0 -3 4 52.44 2.83
0 -3 3 185.17 8.93
0 -3 3 184.23 10.09
0 3 -2 1237.80 50.40
0 -3 2 1284.58 51.06
0 3 -1 938.95 39.56
0 -3 1 1032.62 40.43
0 -3 1 1021.29 40.72
0 -3 0 212.43 9.72
0 -3 0 202.00 9.74
0 3 1 5721.99 223.12
0 -3 -1 5587.56 223.71
0 -3 -2 983.49 40.43
0 -3 -3 904.62 38.27
0 -3 -3 964.04 38.64
0 -3 -4 15.45 1.80
0 -3 -4 16.77 2.15
0 -3 -5 7.95 1.32
0 -3 -5 7.27 1.77
0 -3 -6 2238.95 92.88
0 -3 -6 2507.38 94.59
0 -3 -7 997.43 41.22
0 -3 -7 1044.81 43.42
0 -3 -8 48.49 4.73
0 -3 -9 7.16 2.15
0 -3 -10 0.78 0.66
0 -3 -10 1.96 1.60
0 3 10 2.43 1.47
0 -3 -11 86.42 4.74
0 -3 -11 72.39 7.15
0 3 11 75.68 6.85
0 3 12 40.89 2.99
0 -3 -12 43.33 5.55
0 -3 -12 43.57 3.09
0 3 12 38.97 4.80
0 3 13 59.28 3.88
0 -3 -13 63.35 4.02
0 3 14 117.04 6.23
0 3 14 119.06 6.34
0 -3 -14 113.81 6.24
0 3 15 85.53 5.05
0 3 15 97.72 5.28
0 3 15 81.48 4.75
0 -3 -15 89.77 5.19
0 3 16 11.54 1.51
0 -3 -16 10.42 1.48
0 3 16 14.28 1.67
0 3 17 0.84 0.58
0 3 17 0.09 0.68
0 -3 -17 0.60 0.77
0 3 17 1.07 0.83
0 3 18 3.28 0.74
0 -4 15 12.21 1.15
0 -4 14 -0.07 0.62
0 -4 14 0.94 0.69
0 -4 13 -0.67 0.94
0 -4 13 0.89 0.87
0 -4 13 0.46 0.74
0 -4 12 1.66 1.16
0 -4 12 -0.09 0.84
0 -4 12 2.82 1.17
0 -4 11 142.05 7.46
0 -4 11 144.22 7.38
0 -4 11 141.27 7.21
0 -4 11 134.91 6.97
0 -4 10 551.08 22.36
0 -4 10 511.65 22.06
0 -4 10 501.83 21.92
0 -4 9 56.53 3.77
0 -4 9 53.17 3.50
0 -4 9 50.48 3.50
0 -4 8 30.27 2.38
0 -4 8 24.38 2.23
0 -4 8 21.11 4.14
0 -4 8 30.00 2.51
0 -4 7 14.76 1.69
0 -4 7 15.21 1.52
0 -4 7 15.32 1.58
0 -4 7 16.44 3.22
0 -4 7 15.45 1.65
0 -4 6 14.18 2.68
0 -4 6 10.55 1.36
0 -4 5 201.56 11.82
0 -4 5 184.82 9.75
0 -4 5 210.80 9.03
0 -4 4 4.12 1.14
0 -4 4 2.52 1.67
0 -4 3 9.83 1.59
0 4 -2 34.27 2.54
0 -4 2 33.65 3.11
0 4 -1 102.34 5.28
0 -4 1 98.06 6.09
0 4 0 24.62 2.13
0 -4 0 27.05 2.80
0 4 1 4.54 0.93
0 -4 -1 3.21 1.30
0 -4 -2 689.44 29.19
0 -4 -2 671.17 28.99
0 -4 -3 309.28 13.94
0 -4 -3 268.66 13.53
0 -4 -4 368.37 17.42
0 -4 -4 374.19 17.07
0 -4 -5 498.01 21.39
0 -4 -5 433.99 20.38
0 -4 -6 479.41 21.61
0 -4 -6 446.80 20.42
0 -4 -7 287.78 14.10
0 4 7 247.06 10.82
0 -4 -7 277.60 12.57
0 4 8 39.93 2.41
0 -4 -8 40.24 3.29
0 -4 -9 6.53 2.31
0 4 9 5.68 0.94
0 -4 -10 120.44 6.24
0 -4 -10 128.80 6.30
0 -4 -10 132.41 9.68
0 4 10 121.55 6.05
0 4 11 37.39 4.80
0 -4 -11 36.02 5.05
0 -4 -11 38.66 2.83
0 4 11 33.86 2.62
0 4 12 41.30 5.21
0 -4 -12 44.94 3.18
0 -4 -12 34.06 5.30
0 4 12 42.38 3.04
0 4 13 40.58 5.33
0 -4 -13 47.20 6.15
0 -4 -13 50.50 3.51
0 4 13 46.34 3.28
0 -4 -14 164.79 8.25
0 4 14 164.59 8.08
0 -4 -15 118.95 6.25
0 4 15 102.58 5.90
0 -4 -16 7.07 1.36
0 4 16 7.27 1.40
0 4 16 5.93 1.04
0 4 16 6.48 1.27
0 4 17 1.66 0.90
0 -4 -17 2.31 0.88
0 4 18 2.35 0.78
0 4 19 19.93 1.39
0 -5 14 0.29 0.56
0 -5 13 23.11 1.94
0 -5 12 36.15 2.69
0 -5 12 42.94 3.07
0 -5 12 43.84 2.98
0 -5 11 10.98 1.63
0 -5 11 9.70 1.35
0 -5 11 9.84 1.52
0 -5 10 3.25 1.24
0 -5 10 4.38 1.24
0 -5 10 4.57 1.10
0 -5 9 6.43 1.31
0 -5 9 5.82 1.40
0 -5 9 7.35 1.58
0 -5 8 100.56 5.61
0 -5 8 105.52 5.58
0 -5 8 98.28 5.65
0 -5 8 96.89 5.36
0 -5 8 92.61 8.71
0 -5 7 11.23 1.68
0 -5 7 15.45 1.56
0 -5 7 11.22 1.63
0 -5 7 16.00 1.69
0 -5 7 15.58 3.37
0 -5 6 28.74 2.23
0 -5 6 24.92 1.99
0 -5 6 23.64 2.17
0 -5 6 23.66 3.85
0 -5 6 23.74 2.05
0 -5 5 28.40 2.18
0 -5 5 21.77 2.62
0 -5 5 30.99 3.85
0 -5 5 27.08 2.08
0 -5 4 26.37 2.95
0 -5 3 721.89 31.51
0 5 -2 2058.78 84.01
0 -5 2 2186.26 85.75
0 5 -1 360.63 16.07
0 -5 1 377.97 17.54
0 5 0 65.76 4.00
0 5 0 59.67 3.97
0 -5 0 59.17 4.88
0 5 1 31.40 2.54
0 -5 -1 31.15 3.29
0 -5 -2 573.65 25.60
0 -5 -2 569.15 25.46
0 -5 -3 353.86 16.96
0 -5 -3 351.91 16.91
0 -5 -4 1059.64 45.12
0 -5 -4 1015.68 44.87
0 -5 -4 1127.79 45.44
0 -5 -5 114.80 7.39
0 -5 -5 115.97 7.75
0 -5 -6 334.23 16.82
0 -5 -6 376.58 17.97
0 -5 -7 987.52 40.04
0 -5 -7 1060.29 41.73
0 5 8 58.41 3.21
0 -5 -8 64.83 4.87
0 -5 -8 66.28 6.05
0 5 9 148.88 6.97
0 -5 -9 154.39 7.32
0 -5 -9 154.53 10.63
0 -5 -9 153.95 7.29
0 5 10 52.83 3.35
0 5 10 51.74 3.13
0 -5 -10 53.41 3.36
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10 -1 -2 33.55 2.68
10 -1 -1 3.00 0.84
10 -1 -1 3.96 1.27
10 -1 -1 6.06 1.31
10 -1 -1 5.08 1.18
10 -1 0 49.09 3.37
10 -1 0 50.82 3.37
10 -1 0 48.51 3.36
10 -1 1 47.72 3.46
10 -1 1 50.30 3.48
10 -1 1 46.78 3.41
10 -1 2 35.76 3.03
10 -1 2 47.23 3.41
10 -1 2 43.73 3.19
10 -1 3 0.65 0.96
10 -1 3 0.57 1.09
10 -1 4 58.43 3.74
10 -1 4 65.58 4.23
10 -1 4 74.05 4.50
10 -1 4 70.84 4.28
10 -1 4 60.78 4.12
10 -1 5 212.77 9.14
10 -1 5 211.77 9.43
10 -1 5 218.36 9.64
10 -1 5 228.11 9.52
10 -1 5 215.26 9.55
10 -1 6 156.19 7.62
10 -1 6 145.26 7.34
10 -1 6 148.25 7.24
10 -1 6 129.82 6.91
10 -1 6 152.99 7.54
10 -1 7 86.02 4.90
10 -1 7 79.54 4.66
10 -1 7 83.03 4.75
10 -1 7 81.36 4.58
10 -1 7 85.79 5.00
10 -1 8 107.04 5.51
10 -1 8 99.02 5.32
10 -1 8 97.99 5.63
10 -1 8 101.40 5.52
10 -1 9 56.61 3.45
10 -1 9 52.19 3.29
10 -1 9 52.28 3.54
10 -1 9 50.20 3.31
10 -1 10 2.84 0.87
10 -1 11 -0.37 0.69
10 -1 12 2.50 0.67
10 -1 13 5.77 0.75
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10 0 -6 0.26 0.54
10 0 -6 -0.39 0.56
10 0 -6 0.41 0.56
10 0 -5 0.95 0.68
10 0 -5 0.33 0.66
10 0 -5 0.15 0.56
10 0 -5 1.21 0.75
10 0 -4 14.10 1.53
10 0 -4 14.00 1.43
10 0 -4 15.36 1.62
10 0 -4 13.03 1.55
10 0 -4 13.33 1.39
10 0 -3 71.36 4.01
10 0 -3 59.09 3.67
10 0 -3 66.21 3.84
10 0 -3 60.60 3.83
10 0 -3 64.91 3.90
10 0 -2 130.25 6.66
10 0 -2 122.39 6.52
10 0 -2 128.98 6.60
10 0 -2 130.27 6.60
10 0 -2 133.83 6.60
10 0 -1 87.03 4.99
10 0 -1 90.21 5.07
10 0 -1 90.17 5.03
10 0 -1 81.28 4.79
10 0 0 91.99 5.31
10 0 0 89.88 5.27
10 0 0 88.98 4.96
10 0 0 98.17 5.40
10 0 0 93.15 5.27
10 0 1 16.39 1.91
10 0 1 11.86 1.33
10 0 1 10.41 1.36
10 0 1 15.64 1.94
10 0 1 13.08 1.73
10 0 2 11.02 1.77
10 0 2 12.78 1.78
10 0 2 11.54 1.65
10 0 2 11.04 1.34
10 0 3 22.02 2.22
10 0 3 16.09 1.67
10 0 3 17.85 2.16
10 0 3 18.52 2.04
10 0 4 36.21 2.61
10 0 4 37.75 3.04
10 0 4 30.58 2.43
10 0 4 39.17 2.99
10 0 5 95.77 5.44
10 0 5 93.23 5.10
10 0 5 91.56 5.47
10 0 5 86.22 5.00
10 0 5 99.23 5.53
10 0 5 104.49 5.56
10 0 6 129.26 6.39
10 0 6 131.12 6.71
10 0 6 116.78 6.18
10 0 6 133.93 6.64
10 0 6 113.78 6.03
10 0 6 121.10 6.57
10 0 7 35.66 2.72
10 0 7 36.33 2.60
10 0 7 32.53 2.79
10 0 7 33.57 2.67
10 0 7 31.56 2.45
10 0 7 33.95 2.88
10 0 8 10.62 1.42
10 0 8 7.89 1.44
10 0 8 9.88 1.36
10 0 8 8.66 1.37
10 0 8 8.30 1.31
10 0 8 11.10 1.53
10 0 9 10.30 1.48
10 0 9 9.26 1.37
10 0 9 9.46 1.51
10 0 9 13.41 1.52
10 0 10 0.50 0.87
10 0 10 2.25 0.90
10 0 10 0.42 0.67
10 0 11 12.40 1.42
10 0 12 24.01 1.90
10 0 12 29.30 2.05
10 0 13 11.88 1.18
10 0 13 14.24 1.24
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10 1 -7 0.55 0.42
10 1 -6 49.85 2.94
10 1 -6 64.36 3.22
10 1 -5 65.11 3.60
10 1 -5 69.98 3.80
10 1 -5 71.82 3.94
10 1 -5 60.38 3.66
10 1 -4 75.23 4.25
10 1 -4 80.11 4.45
10 1 -4 87.59 4.59
10 1 -4 72.06 4.23
10 1 -3 121.33 6.11
10 1 -3 102.81 5.71
10 1 -3 120.54 5.88
10 1 -3 123.18 5.97
10 1 -3 127.76 6.16
10 1 -3 111.92 5.79
10 1 -2 109.74 5.87
10 1 -2 114.58 5.90
10 1 -2 115.39 5.90
10 1 -2 120.11 6.02
10 1 -2 108.42 5.66
10 1 -1 10.57 1.57
10 1 -1 11.96 1.55
10 1 -1 11.49 1.56
10 1 -1 12.47 1.60
10 1 -1 9.67 1.44
10 1 -1 6.63 1.15
10 1 0 18.38 2.07
10 1 0 18.16 2.01
10 1 0 19.69 2.11
10 1 0 18.28 1.95
10 1 0 19.37 1.90
10 1 1 174.33 8.45
10 1 1 164.55 8.37
10 1 1 178.19 8.50
10 1 1 175.13 8.32
10 1 1 154.06 7.94
10 1 1 173.40 8.29
10 1 2 67.15 4.12
10 1 2 64.00 4.12
10 1 2 52.96 3.46
10 1 2 62.74 3.83
10 1 2 66.60 4.17
10 1 2 65.14 4.01
10 1 3 69.23 4.33
10 1 3 59.96 3.92
10 1 3 70.32 4.44
10 1 3 69.07 4.27
10 1 3 74.03 4.17
10 1 4 119.25 6.27
10 1 4 119.16 6.35
10 1 4 145.50 6.77
10 1 4 137.74 7.07
10 1 4 138.53 6.90
10 1 5 82.61 4.68
10 1 5 89.03 5.17
10 1 5 92.89 4.97
10 1 5 93.22 5.21
10 1 5 95.60 5.20
10 1 6 99.86 5.36
10 1 6 96.80 5.61
10 1 6 98.01 5.41
10 1 6 108.71 5.74
10 1 6 95.25 5.57
10 1 7 246.96 11.13
10 1 7 254.72 11.35
10 1 7 247.54 11.16
10 1 7 243.17 11.23
10 1 7 228.27 10.76
10 1 7 240.31 11.35
10 1 8 38.28 2.79
10 1 8 33.82 2.69
10 1 8 33.46 2.68
10 1 8 33.44 2.63
10 1 8 34.52 2.53
10 1 8 34.66 2.86
10 1 9 1.13 0.76
10 1 9 2.07 0.93
10 1 9 3.32 1.06
10 1 9 3.27 1.15
10 1 9 1.42 0.88
10 1 9 0.71 0.76
10 1 10 37.95 2.67
10 1 10 35.26 2.64
10 1 10 33.32 2.47
10 1 10 28.01 2.24
10 1 11 19.54 1.78
10 1 12 27.25 2.08
10 1 13 33.72 2.32
10 1 13 42.45 2.51
10 1 14 38.43 2.26
10 1 14 40.41 2.32
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10 2 -6 29.15 2.10
10 2 -5 48.90 2.88
10 2 -5 46.88 2.80
10 2 -4 97.89 4.99
10 2 -4 95.38 4.80
10 2 -3 91.65 4.93
10 2 -3 101.89 5.30
10 2 -3 95.00 5.05
10 2 -2 96.66 5.24
10 2 -2 93.11 4.94
10 2 -2 84.61 4.79
10 2 -2 88.91 4.81
10 2 -2 96.90 5.14
10 2 -2 91.57 4.85
10 2 -1 27.92 2.50
10 2 -1 33.05 2.53
10 2 -1 28.54 2.36
10 2 -1 28.62 2.28
10 2 -1 30.55 2.48
10 2 -1 26.37 2.16
10 2 0 7.25 1.42
10 2 0 8.52 1.39
10 2 0 5.34 1.25
10 2 0 6.28 1.21
10 2 0 9.33 1.44
10 2 0 6.11 1.18
10 2 0 6.45 1.20
10 2 0 7.12 1.11
10 2 1 47.35 3.44
10 2 1 51.39 3.48
10 2 1 46.97 3.39
10 2 1 53.55 3.39
10 2 1 49.34 3.24
10 2 1 43.66 3.11
10 2 1 46.42 3.34
10 2 2 8.41 1.34
10 2 2 9.72 1.54
10 2 2 10.59 1.54
10 2 2 11.42 1.55
10 2 2 10.08 1.33
10 2 2 7.33 1.22
10 2 3 1.88 0.91
10 2 3 2.00 1.15
10 2 3 4.17 1.13
10 2 3 2.34 0.89
10 2 3 1.94 0.72
10 2 3 1.92 0.76
10 2 4 21.44 2.01
10 2 4 23.66 2.39
10 2 4 22.72 2.15
10 2 5 93.44 5.05
10 2 5 83.16 4.92
10 2 5 83.30 4.64
10 2 5 81.96 4.61
10 2 6 84.68 4.79
10 2 6 89.19 4.85
10 2 6 95.25 5.13
10 2 6 104.49 5.47
10 2 6 101.27 5.52
10 2 6 100.58 5.47
10 2 6 94.83 5.38
10 2 7 14.27 1.65
10 2 7 14.23 1.81
10 2 7 13.96 1.51
10 2 7 14.69 1.78
10 2 7 16.04 1.83
10 2 7 13.19 1.70
10 2 8 0.65 0.83
10 2 8 1.10 0.93
10 2 8 1.01 0.94
10 2 8 1.35 0.93
10 2 8 1.47 0.77
10 2 8 0.73 0.87
10 2 8 0.62 0.63
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10 2 9 -0.55 0.71
10 2 9 -0.12 0.78
10 2 9 -0.11 0.80
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10 2 9 -1.07 0.94
10 2 9 -0.76 0.79
10 2 10 4.52 1.19
10 2 10 5.64 1.27
10 2 10 5.97 1.10
10 2 10 5.34 1.08
10 2 11 178.37 8.56
10 2 11 196.51 8.67
10 2 11 169.94 8.22
10 2 11 177.22 8.31
10 2 12 191.03 8.74
10 2 12 199.68 8.87
10 2 13 35.14 2.35
10 2 13 37.88 2.49
10 2 14 1.64 0.62
10 2 14 2.07 0.70
10 2 15 -0.18 0.41
10 2 15 0.23 0.37
10 3 -7 1.99 0.48
-10 -3 7 2.35 0.51
10 3 -6 13.70 1.29
10 3 -5 65.03 3.61
10 3 -5 64.53 3.68
10 3 -5 64.41 3.57
10 3 -4 25.47 2.04
10 3 -3 0.20 0.75
10 3 -3 -0.10 0.75
10 3 -3 0.63 0.71
10 3 -2 3.63 0.91
10 3 -2 5.55 1.22
10 3 -2 3.67 0.87
10 3 -2 5.34 1.08
10 3 -2 4.11 0.99
-10 -3 1 15.72 1.67
10 3 -1 20.10 1.87
10 3 -1 16.64 1.60
10 3 -1 20.99 2.08
10 3 -1 19.73 1.94
10 3 -1 20.25 1.85
10 3 0 2.83 0.86
-10 -3 0 1.78 0.87
10 3 0 1.78 0.92
10 3 0 2.67 1.08
10 3 1 22.26 2.14
10 3 1 22.08 2.02
10 3 1 20.58 2.11
10 3 1 17.91 1.80
10 3 2 1.43 0.95
10 3 2 2.08 0.89
10 3 2 2.71 1.03
10 3 2 2.13 0.90
10 3 3 33.06 2.63
10 3 3 33.36 2.47
10 3 3 33.57 2.69
10 3 3 30.69 2.52
10 3 4 104.48 5.46
10 3 4 94.28 5.12
10 3 4 100.63 5.39
10 3 4 104.22 5.56
10 3 5 19.01 1.76
10 3 5 22.31 2.05
10 3 6 5.26 1.24
10 3 6 4.12 0.98
10 3 6 3.29 1.04
10 3 7 14.37 1.70
10 3 7 14.61 1.66
10 3 7 12.29 1.39
10 3 8 5.20 1.24
10 3 8 2.84 0.96
10 3 8 5.43 1.10
10 3 8 3.71 0.97
10 3 9 11.46 1.40
10 3 9 11.48 1.52
10 3 9 13.87 1.72
10 3 9 13.91 1.51
10 3 10 13.70 1.52
10 3 10 16.42 1.59
10 3 10 13.52 1.61
10 3 10 18.57 1.95
10 3 11 10.58 1.39
10 3 11 14.17 1.57
10 3 11 14.75 1.74
10 3 12 48.39 3.00
10 3 12 48.04 3.06
10 3 12 50.17 3.31
10 3 13 68.92 3.64
10 3 13 64.73 3.62
10 3 14 68.42 3.55
10 3 14 63.35 3.41
10 3 15 15.84 1.28
10 3 15 14.76 1.18
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-10 -4 6 8.55 0.93
-10 -4 5 49.31 2.94
10 4 -5 53.27 3.06
10 4 -4 55.87 3.28
-10 -4 4 50.84 3.14
10 4 -4 51.59 3.23
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10 4 -3 11.85 1.46
10 4 -3 10.54 1.38
10 4 -2 17.71 1.85
-10 -4 2 14.77 1.67
10 4 -2 15.20 1.76
-10 -4 1 21.22 1.98
10 4 -1 18.41 1.96
10 4 -1 22.25 2.14
10 4 -1 22.30 2.15
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-10 -4 0 1.49 0.81
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-10 -4 -1 14.54 1.62
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10 4 2 0.71 0.92
10 4 2 0.65 0.74
-10 -4 -2 0.85 0.73
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10 4 3 4.68 1.20
10 4 3 3.93 1.04
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10 4 4 108.38 5.64
10 4 4 106.23 5.75
10 4 5 137.16 6.68
10 4 5 149.40 7.01
10 4 5 127.90 6.66
10 4 6 24.89 1.94
10 4 6 23.92 2.13
10 4 6 24.45 2.07
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10 4 7 7.22 1.17
10 4 7 7.24 1.21
10 4 7 7.39 1.17
10 4 8 -0.30 0.72
10 4 8 1.16 0.64
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10 4 11 54.36 2.69
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10 4 12 48.26 2.99
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10 4 13 0.63 0.71
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-10 -5 3 10.68 1.32
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-10 -5 2 2.43 0.90
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-10 -5 1 17.60 1.83
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-10 -5 0 31.35 2.51
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-10 -5 -1 39.75 2.85
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-10 -5 -2 8.53 1.30
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-10 -5 -3 21.04 1.90
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-10 -5 -4 47.92 3.13
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10 5 5 28.95 2.42
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10 5 6 3.82 0.97
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10 5 7 0.89 0.70
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10 5 8 3.53 1.22
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10 5 9 29.76 2.55
10 5 10 23.98 2.22
10 5 10 27.61 2.45
10 5 11 25.84 2.24
10 5 11 29.66 2.45
10 5 12 27.68 2.33
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11 -4 -1 37.53 2.28
11 -4 0 15.73 1.45
11 -4 0 15.96 1.44
11 -4 0 20.10 1.49
11 -4 1 22.74 1.68
11 -4 1 20.41 1.64
11 -4 1 20.30 1.59
11 -4 2 21.98 1.66
11 -4 2 25.79 1.84
11 -4 2 23.86 1.73
11 -4 3 70.13 3.63
11 -4 4 27.81 1.86
11 -4 5 9.43 1.05
11 -4 5 8.60 0.94
11 -3 -5 57.53 2.80
11 -3 -4 15.64 1.30
11 -3 -4 21.75 1.44
11 -3 -3 9.70 1.12
11 -3 -3 13.18 1.22
11 -3 -2 9.01 1.13
11 -3 -2 10.59 1.10
11 -3 -1 156.32 7.06
11 -3 -1 147.52 6.98
11 -3 0 236.62 10.45
11 -3 1 36.38 2.51
11 -3 1 35.45 2.54
11 -3 2 2.57 0.87
11 -3 3 0.52 0.64
11 -3 4 0.59 0.74
11 -3 5 29.71 2.17
11 -3 5 29.44 2.11
11 -3 6 38.68 2.48
11 -3 6 36.27 2.37
11 -3 7 32.83 2.10
11 -2 -5 52.59 2.70
11 -2 -4 55.05 2.85
11 -2 -4 49.59 2.70
11 -2 -3 6.51 0.97
11 -2 -3 4.24 0.78
11 -2 -3 5.55 0.85
11 -2 -2 3.14 0.88
11 -2 -2 4.03 0.87
11 -2 -2 3.98 0.90
11 -2 -1 0.82 0.74
11 -2 -1 1.40 0.78
11 -2 -1 1.46 0.81
11 -2 0 49.16 3.08
11 -2 0 46.24 3.06
11 -2 0 48.45 3.03
11 -2 1 159.13 7.55
11 -2 2 83.25 4.56
11 -2 3 9.32 1.37
11 -2 3 11.47 1.47
11 -2 3 9.46 1.32
11 -2 4 -0.28 0.80
11 -2 4 -0.59 0.78
11 -2 5 19.27 1.84
11 -2 5 23.16 1.92
11 -2 6 85.53 4.57
11 -2 7 105.81 5.26
11 -2 8 91.94 4.55
11 -1 -5 22.15 1.48
11 -1 -4 12.56 1.09
11 -1 -4 14.11 1.26
11 -1 -4 13.49 1.22
11 -1 -3 -0.48 0.61
11 -1 -3 -0.06 0.59
11 -1 -3 0.37 0.60
11 -1 -2 48.87 3.03
11 -1 -2 55.75 3.25
11 -1 -2 51.73 3.09
11 -1 -1 115.47 5.94
11 -1 -1 124.21 6.13
11 -1 -1 123.00 5.96
11 -1 0 254.09 11.30
11 -1 0 255.01 11.34
11 -1 1 81.86 4.87
11 -1 1 91.44 4.93
11 -1 1 98.40 4.99
11 -1 2 29.41 2.43
11 -1 2 25.90 2.26
11 -1 2 30.64 2.36
11 -1 2 24.37 2.24
11 -1 3 1.43 0.95
11 -1 3 2.65 0.94
11 -1 4 2.16 0.94
11 -1 4 0.83 0.72
11 -1 4 1.29 0.83
11 -1 4 1.63 0.87
11 -1 5 34.72 2.66
11 -1 5 39.26 2.76
11 -1 6 86.21 4.70
11 -1 6 85.56 4.71
11 -1 7 83.70 4.55
11 -1 7 84.36 4.52
11 -1 8 51.59 3.11
11 -1 8 49.50 2.98
11 0 -5 1.71 0.47
11 0 -5 1.60 0.44
11 0 -4 4.91 0.75
11 0 -3 0.75 0.57
11 0 -3 2.97 0.71
11 0 -2 -0.15 0.67
11 0 -2 1.07 0.64
11 0 -2 -0.41 0.54
11 0 -1 9.52 1.37
11 0 -1 11.79 1.39
11 0 -1 10.75 1.33
11 0 0 22.53 2.00
11 0 0 19.47 1.85
11 0 0 19.65 1.87
11 0 1 9.02 1.42
11 0 1 8.26 1.25
11 0 1 6.64 1.21
11 0 2 1.04 1.02
11 0 2 1.49 1.03
11 0 2 2.75 0.98
11 0 2 1.54 0.99
11 0 3 -0.12 0.81
11 0 3 0.22 0.72
11 0 3 0.43 0.88
11 0 3 -0.31 0.84
11 0 4 43.29 3.05
11 0 4 45.22 3.17
11 0 5 96.50 5.27
11 0 5 97.74 5.28
11 0 5 100.77 5.38
11 0 6 307.99 13.34
11 0 6 293.43 13.33
11 0 6 308.39 13.40
11 0 7 252.33 11.06
11 0 7 237.19 11.17
11 0 7 258.85 11.41
11 0 7 267.80 11.37
11 0 8 145.13 7.01
11 0 8 158.03 7.26
11 0 8 146.42 6.97
11 0 9 38.43 2.40
11 0 9 31.52 2.16
11 0 10 3.22 0.77
11 1 -4 18.70 1.37
11 1 -3 20.00 1.53
11 1 -2 38.14 2.37
11 1 -2 34.33 2.39
11 1 -1 35.90 2.61
11 1 -1 43.75 2.70
11 1 -1 43.02 2.67
11 1 -1 37.35 2.57
11 1 0 65.49 3.80
11 1 0 68.01 3.77
11 1 0 60.06 3.77
11 1 1 168.35 7.85
11 1 1 158.12 7.65
11 1 1 159.56 7.83
11 1 2 117.34 6.12
11 1 2 113.46 5.95
11 1 2 126.57 6.24
11 1 3 0.79 0.80
11 1 3 1.17 1.00
11 1 3 0.10 0.80
11 1 4 44.13 2.58
11 1 4 47.40 2.78
11 1 5 75.89 4.39
11 1 5 72.68 4.35
11 1 5 71.66 4.28
11 1 5 73.20 3.99
11 1 6 76.87 4.34
11 1 6 71.36 4.00
11 1 6 76.76 4.34
11 1 6 72.03 4.27
11 1 7 69.26 3.54
11 1 7 71.00 3.38
11 1 7 69.44 3.56
11 1 7 70.52 3.64
11 1 8 18.59 1.63
11 1 8 16.86 1.60
11 1 8 16.91 1.61
11 1 8 18.58 1.68
11 1 8 16.82 1.75
11 1 9 0.40 0.57
11 1 9 0.92 0.72
11 1 10 2.72 0.80
11 1 11 4.47 0.84
11 1 12 6.19 0.84
11 2 -4 17.09 1.41
11 2 -3 57.22 3.14
11 2 -3 80.51 3.73
11 2 -2 131.23 6.09
11 2 -2 117.68 5.66
11 2 -2 125.60 5.96
11 2 -1 61.80 3.53
11 2 -1 63.98 3.71
11 2 -1 59.25 3.36
11 2 -1 62.03 3.56
11 2 0 23.85 2.02
11 2 0 27.31 2.19
11 2 0 24.12 1.94
11 2 0 22.87 1.86
11 2 1 22.53 2.07
11 2 1 23.47 1.90
11 2 2 66.97 4.01
11 2 2 64.68 3.74
11 2 2 64.51 3.71
11 2 3 11.95 1.56
11 2 3 12.20 1.44
11 2 3 12.12 1.41
11 2 4 0.11 0.80
11 2 4 -0.09 0.70
11 2 4 0.34 0.80
11 2 4 1.16 0.72
11 2 5 90.45 4.98
11 2 5 95.05 5.16
11 2 5 93.57 4.97
11 2 6 146.41 7.33
11 2 6 154.09 7.45
11 2 6 150.98 7.31
11 2 6 150.25 7.27
11 2 7 187.08 8.85
11 2 7 189.07 8.89
11 2 7 208.03 9.12
11 2 7 189.23 8.92
11 2 8 84.20 4.17
11 2 8 68.67 3.99
11 2 8 79.49 4.26
11 2 8 71.54 4.17
11 2 8 74.33 4.22
11 2 9 30.90 2.25
11 2 9 30.74 2.19
11 2 9 26.20 2.03
11 2 10 4.19 0.92
11 2 10 4.20 0.90
11 2 11 6.69 1.01
11 2 12 86.41 4.25
11 2 13 45.03 2.46
11 3 -3 13.43 1.30
11 3 -2 15.08 1.51
11 3 -2 14.56 1.44
11 3 -1 25.59 2.01
11 3 -1 22.71 1.83
11 3 -1 26.13 1.97
11 3 0 16.95 1.70
11 3 0 18.44 1.68
11 3 0 15.68 1.57
11 3 1 6.71 1.15
11 3 1 7.37 1.20
11 3 1 4.69 1.00
11 3 1 6.20 0.95
11 3 2 2.41 0.87
11 3 2 2.80 0.72
11 3 2 2.61 0.94
11 3 3 17.71 1.70
11 3 3 16.40 1.75
11 3 3 13.64 1.45
11 3 4 34.88 2.47
11 3 4 38.60 2.65
11 3 4 35.41 2.66
11 3 4 28.97 2.28
11 3 5 62.13 3.62
11 3 5 56.34 3.54
11 3 5 54.08 3.33
11 3 5 52.45 3.27
11 3 6 22.95 1.98
11 3 6 20.43 2.02
11 3 6 19.88 1.81
11 3 6 23.81 2.09
11 3 7 40.75 2.75
11 3 7 46.03 3.00
11 3 7 44.39 2.98
11 3 7 37.11 2.68
11 3 8 31.27 2.21
11 3 8 36.88 2.28
11 3 8 33.72 2.12
11 3 9 12.41 1.34
11 3 9 12.48 1.49
11 3 9 11.63 1.32
11 3 10 1.81 0.82
11 3 10 1.36 0.73
11 3 11 5.06 1.02
11 3 11 6.91 1.02
11 3 12 1.16 0.65
11 3 13 20.73 1.48
11 4 -4 22.15 1.48
-11 -4 3 32.76 2.00
11 4 -3 40.74 2.32
-11 -4 2 15.55 1.34
11 4 -2 20.37 1.67
11 4 -2 20.20 1.64
-11 -4 1 6.47 0.85
11 4 -1 5.21 0.97
11 4 -1 6.48 1.04
11 4 0 0.16 0.57
11 4 0 -0.17 0.65
11 4 0 0.16 0.62
11 4 1 -0.47 0.66
11 4 1 0.49 0.56
11 4 1 0.48 0.59
11 4 1 -0.45 0.75
11 4 1 0.27 0.69
11 4 2 0.86 0.75
11 4 2 0.73 0.64
11 4 2 0.54 0.59
11 4 2 0.82 0.68
11 4 2 0.10 0.76
11 4 3 25.39 2.10
11 4 3 22.74 1.87
11 4 4 90.87 4.85
11 4 5 138.14 6.94
11 4 5 155.28 7.26
11 4 6 86.04 4.66
11 4 6 86.44 4.71
11 4 6 100.63 5.10
11 4 7 21.22 2.02
11 4 7 22.98 2.04
11 4 8 8.86 1.27
11 4 8 7.84 1.28
11 4 9 0.10 0.77
11 4 9 -0.44 0.58
11 4 9 -0.33 0.67
11 4 9 0.28 0.55
11 4 10 0.54 0.75
11 4 10 0.07 0.59
11 4 10 -0.07 0.63
11 4 11 10.08 1.20
11 4 11 9.31 1.07
11 4 11 10.58 1.28
11 4 12 9.51 1.11
11 4 12 9.83 1.04
11 4 13 8.62 0.95
11 4 14 0.51 0.40
11 5 -3 2.18 0.53
11 5 -2 3.44 0.69
-11 -5 2 4.60 0.66
11 5 -1 7.34 1.01
-11 -5 1 5.83 0.85
11 5 -1 7.34 1.01
11 5 0 4.71 0.90
-11 -5 0 5.80 0.85
11 5 0 6.09 0.98
11 5 0 6.95 0.98
-11 -5 -1 0.42 0.50
11 5 1 0.08 0.64
11 5 1 0.23 0.57
11 5 1 -0.72 0.70
11 5 2 -0.48 0.61
11 5 2 -0.27 0.77
11 5 2 0.73 0.58
11 5 3 3.77 0.87
11 5 3 2.78 0.92
11 5 3 3.91 0.90
11 5 4 9.08 1.30
11 5 4 10.07 1.22
11 5 5 19.08 1.77
11 5 6 22.20 1.87
11 5 7 2.79 0.72
11 5 8 0.91 0.68
11 5 9 2.73 0.82
11 5 9 1.14 0.66
11 5 10 22.77 1.71
11 5 10 22.58 1.74
11 5 10 18.17 1.63
11 5 11 46.76 2.73
11 5 11 51.30 2.99
11 5 11 42.46 2.72
11 5 12 47.12 2.70
11 5 12 50.65 2.90
11 5 12 46.75 2.75
11 5 13 26.36 1.78
11 5 13 32.73 1.92
11 5 14 13.21 1.04
11 6 -2 3.06 0.61
-11 -6 2 2.27 0.53
11 6 -1 13.19 1.18
-11 -6 1 12.87 1.17
11 6 0 8.20 0.98
11 6 0 8.46 1.06
-11 -6 0 6.23 0.93
11 6 1 3.97 0.88
11 6 1 4.57 0.87
11 6 1 2.36 0.73
-11 -6 -1 4.51 0.78
11 6 1 3.61 0.74
11 6 2 5.37 0.86
-11 -6 -2 6.58 0.90
11 6 2 6.20 0.99
-11 -6 -3 16.27 1.43
11 6 3 17.82 1.64
11 6 4 60.02 3.49
11 6 4 53.48 3.28
11 6 5 43.02 2.72
11 6 5 35.13 2.43
11 6 6 29.80 2.20
11 6 7 2.42 0.72
11 6 7 0.76 0.77
11 6 8 0.07 0.52
11 6 8 0.84 0.74
11 6 9 8.89 1.14
11 6 9 8.11 1.26
11 6 10 12.06 1.26
11 6 10 10.19 1.31
11 6 11 11.31 1.18
11 6 11 11.38 1.30
11 6 11 10.79 1.19
11 6 12 0.13 0.63
11 6 12 0.47 0.60
11 6 12 0.61 0.57
11 6 13 0.14 0.50
11 6 13 0.62 0.48
-11 -7 0 1.12 0.47
11 7 0 0.11 0.36
-11 -7 -1 0.51 0.51
11 7 1 1.03 0.45
11 7 2 8.89 1.09
11 7 2 9.50 1.15
-11 -7 -2 7.21 0.97
11 7 3 0.91 0.60
11 7 3 -0.07 0.57
-11 -7 -3 -0.23 0.51
11 7 4 13.33 1.30
-11 -7 -4 9.35 1.09
11 7 5 24.07 1.93
11 7 5 21.00 1.75
11 7 6 7.06 1.21
11 7 6 4.34 0.80
11 7 6 4.74 0.95
11 7 7 -0.26 0.67
11 7 7 -0.07 0.55
11 7 8 1.58 0.70
11 7 8 0.85 0.52
11 7 9 19.70 1.72
11 7 10 38.88 2.50
11 7 10 43.84 2.66
11 7 11 58.35 3.29
11 7 11 61.23 3.22
11 7 12 56.54 3.14
11 7 12 62.18 3.12
11 7 13 29.15 1.77
-11 -8 -1 1.05 0.44
-11 -8 -2 0.90 0.48
-11 -8 -3 4.13 0.70
11 8 4 -0.66 0.65
-11 -8 -4 -0.35 0.48
11 8 5 0.14 0.66
-11 -8 -5 0.14 0.49
11 8 6 0.86 0.65
11 8 6 0.07 0.53
11 8 7 0.85 0.63
11 8 7 0.45 0.53
11 8 8 2.54 0.75
11 8 9 11.96 1.24
11 8 10 5.89 0.92
11 8 10 5.53 0.88
11 8 11 15.95 1.34
11 8 11 16.21 1.30
11 8 12 7.01 0.81
11 8 12 8.72 0.91
11 9 3 1.48 0.49
11 9 4 -0.05 0.45
-11 -9 -4 0.22 0.39
11 9 5 1.60 0.55
11 9 6 0.62 0.49
11 9 7 0.21 0.45
11 9 8 1.33 0.51
11 9 9 2.64 0.61
11 9 10 12.52 1.12
11 9 10 10.76 0.97
-11 -10 -6 0.32 0.34
-11 -10 -7 2.05 0.49
-11 -10 -8 2.35 0.50
12 -2 -1 1.97 0.47
12 -2 0 12.57 1.02
12 -2 0 12.09 1.03
12 -2 1 35.71 2.01
12 -2 1 31.13 2.02
12 -2 2 165.34 7.23
12 -2 3 144.62 6.35
12 -2 3 140.66 6.40
12 -2 4 13.87 1.19
12 -2 4 15.03 1.24
12 -2 5 0.09 0.41
12 -2 5 0.28 0.38
12 -1 -1 2.40 0.61
12 -1 -1 2.09 0.50
12 -1 0 2.50 0.62
12 -1 1 34.21 2.09
12 -1 2 1.49 0.65
12 -1 2 1.83 0.62
12 -1 3 12.77 1.20
12 -1 3 12.07 1.22
12 -1 4 7.42 0.97
12 -1 4 7.41 0.92
12 -1 5 1.79 0.57
12 -1 5 1.82 0.61
12 -1 6 13.50 1.14
12 -1 6 8.52 1.00
12 -1 7 18.43 1.30
12 0 -2 -0.38 0.44
12 0 -1 38.05 2.11
12 0 0 140.58 6.25
12 0 1 74.34 3.81
12 0 1 81.53 4.05
12 0 2 65.26 3.46
12 0 2 67.14 3.61
12 0 3 41.61 2.53
12 0 3 43.00 2.64
12 0 4 3.40 0.76
12 0 4 3.53 0.77
12 0 5 15.87 1.35
12 0 5 13.80 1.38
12 0 6 33.69 2.15
12 0 6 35.27 2.18
12 0 7 59.97 3.08
12 1 0 32.24 1.97
12 1 0 39.31 2.33
12 1 1 5.09 0.78
12 1 1 5.76 0.93
12 1 2 4.58 0.85
12 1 2 5.91 0.84
12 1 2 6.34 0.97
12 1 3 0.54 0.54
12 1 3 -0.38 0.64
12 1 3 -0.25 0.54
12 1 4 0.74 0.60
12 1 4 0.45 0.56
12 1 5 16.21 1.53
12 1 5 17.04 1.46
12 1 5 16.23 1.45
12 1 6 46.17 2.69
12 1 6 47.77 2.71
12 1 7 51.66 2.70
12 1 7 41.40 2.54
12 2 -1 60.63 3.18
12 2 0 91.89 4.57
12 2 1 31.60 1.94
12 2 1 42.49 2.45
12 2 2 1.58 0.63
12 2 2 1.28 0.51
12 2 2 1.91 0.71
12 2 3 -0.54 0.62
12 2 3 0.38 0.45
12 2 3 0.52 0.60
12 2 4 0.08 0.57
12 2 4 0.07 0.62
12 2 4 0.40 0.49
12 2 5 14.46 1.26
12 2 5 11.57 1.25
12 2 6 86.62 4.34
12 2 6 83.81 4.08
12 2 6 77.76 4.08
12 2 7 131.10 5.73
12 2 7 119.39 5.60
12 3 2 5.29 0.91
12 3 3 8.14 1.09
12 3 3 8.29 1.06
12 3 4 7.67 1.06
12 3 4 8.01 1.03
12 3 4 5.69 0.82
12 3 5 27.94 1.99
12 3 5 31.60 2.02
12 3 6 61.49 3.54
12 3 6 59.87 3.21
12 3 6 66.40 3.38
12 3 7 41.22 2.45
12 3 8 36.78 2.21
12 3 9 27.20 1.77
12 4 2 6.19 0.81
12 4 3 8.09 1.00
12 4 3 10.17 1.04
12 4 4 22.59 1.78
12 4 4 18.83 1.54
12 4 4 23.25 1.66
12 4 5 28.80 2.10
12 4 5 30.91 2.00
12 4 6 41.58 2.87
12 4 6 53.52 2.85
12 4 7 49.43 2.84
12 4 8 22.68 1.69
12 4 9 4.64 0.76
12 4 10 2.42 0.59
12 5 1 8.76 0.86
12 5 2 1.46 0.49
12 5 2 1.99 0.58
12 5 3 7.29 0.87
12 5 3 11.68 1.07
12 5 4 55.42 2.60
12 5 4 32.39 2.12
12 5 5 119.50 5.62
12 5 6 158.62 7.20
12 5 7 72.06 3.77
12 5 8 17.09 1.43
12 5 9 18.12 1.43
12 5 10 0.40 0.47
12 6 2 12.18 1.06
12 6 3 15.95 1.30
12 6 4 34.14 2.10
12 6 5 15.26 1.35
12 6 10 -0.14 0.46
12 7 6 32.23 1.99
12 7 7 7.39 0.86
12 7 8 1.38 0.51
12 7 9 1.66 0.48
12 7 10 1.34 0.44
0 0 0 0.00 0.00
TITL CC3_2D in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 10.215508 12.089728 15.711073 69.5805 75.9884 79.6512
ZERR 3.00 0.000239 0.000310 0.000421 0.0025 0.0022 0.0021
LATT 1
SFAC C H N O Cu
UNIT 90.00 102.00 6.00 15.00 3.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 32952
_shelx_res_file
;
TITL cc3_2d_a.res in P-1
compound_7.res
created by SHELXL-2018/3 at 20:06:27 on 07-May-2024
REM Old TITL CC3_2D in P-1
REM SHELXT solution in P-1: R1 0.325, Rweak 0.018, Alpha 0.067
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C50 N21 O16 Cu2
CELL 1.54184 10.215508 12.089728 15.711073 69.5805 75.9884 79.6512
ZERR 1 0.000239 0.00031 0.000421 0.0025 0.0022 0.0021
LATT 1
SFAC C H Cu N O
UNIT 68 84 2 4 21
EQIV $1 1-X,2-Y,1-Z
EQIV $2 +X,1+Y,+Z
DFIX 0.85 O6 H6a
DFIX 0.85 O7_$2 H7b_$2
DFIX 0.85 O7_$2 H7a_$2
L.S. 40
PLAN 19
SIZE 0.116 0.155 0.191
TEMP -173.14(10)
CONF
FREE H1 H27b
BIND O3 C5
FREE Cu1 Cu1_$1
BOND
list 4
MORE -1
BOND $H
HTAB
ABIN
fmap 2
acta
SHEL 999 0.82
OMIT -2 -1 4
OMIT 0 0 1
OMIT 0 0 2
OMIT 0 0 3
OMIT 0 0 4
OMIT 1 0 3
REM
REM
REM
WGHT 0.104000 1.300100
FVAR 0.62940
CU1 3 0.412432 1.033276 0.564301 11.00000 0.01857 0.09597 =
0.04147 -0.02344 -0.00648 0.00493
O2 5 0.283743 1.062329 0.481960 11.00000 0.02236 0.09204 =
0.04510 -0.02468 -0.00991 0.00526
O5 5 0.530490 0.808535 0.503419 11.00000 0.02721 0.10133 =
0.04950 -0.02572 -0.00057 -0.00366
O1 5 0.434703 1.007206 0.370240 11.00000 0.02245 0.12045 =
0.04869 -0.03251 -0.00992 0.01017
O4 5 0.380465 0.866302 0.614569 11.00000 0.02986 0.09498 =
0.05052 -0.01803 -0.00187 0.00462
O7 5 0.265013 1.072919 0.679829 11.00000 0.03538 0.13052 =
0.04580 -0.03379 -0.00579 0.01768
AFIX 7
H7A 2 0.243652 1.006377 0.724847 11.00000 -1.50000
H7B 2 0.294519 1.114115 0.707290 11.00000 -1.50000
AFIX 0
N1 4 0.188226 0.484680 0.264576 11.00000 0.03982 0.07266 =
0.04720 -0.01959 -0.00784 0.00242
O3 5 -0.093316 1.117583 0.201932 11.00000 0.03411 0.14576 =
0.05560 -0.01946 -0.02143 -0.00474
N2 4 0.181117 0.707714 0.234671 11.00000 0.06639 0.06804 =
0.04338 -0.00682 -0.00797 0.00390
C19 1 0.176421 0.541647 0.486812 11.00000 0.02159 0.06582 =
0.04500 -0.01424 -0.00578 0.00580
C7 1 0.245092 1.083706 0.254142 11.00000 0.02564 0.06330 =
0.04587 -0.01126 -0.00620 -0.00167
AFIX 43
H7 2 0.337867 1.076527 0.225115 11.00000 -1.20000
AFIX 0
C2 1 0.211565 1.075623 0.346921 11.00000 0.02407 0.05733 =
0.04488 -0.01111 -0.00882 -0.00017
C1 1 0.317509 1.047874 0.404188 11.00000 0.02205 0.07099 =
0.04812 -0.01493 -0.00720 0.00000
C18 1 0.170357 0.423575 0.549055 11.00000 0.02493 0.07234 =
0.04361 -0.01034 -0.00732 0.00662
AFIX 43
H18 2 0.167908 0.409167 0.612828 11.00000 -1.20000
AFIX 0
C16 1 0.172744 0.351917 0.425160 11.00000 0.03132 0.06061 =
0.05813 -0.01865 -0.00507 0.00245
AFIX 43
H16 2 0.172479 0.287161 0.404197 11.00000 -1.20000
AFIX 0
C6 1 0.145268 1.102112 0.203058 11.00000 0.03456 0.07329 =
0.04029 -0.00966 -0.00885 -0.00254
AFIX 43
H6 2 0.169295 1.110413 0.138981 11.00000 -1.20000
AFIX 0
C20 1 0.178610 0.563340 0.391776 11.00000 0.02645 0.05841 =
0.04677 -0.01291 -0.00549 0.00603
C3 1 0.074493 1.089242 0.388247 11.00000 0.02616 0.07040 =
0.04111 -0.01432 -0.00688 -0.00115
AFIX 43
H3 2 0.050180 1.088584 0.450726 11.00000 -1.20000
AFIX 0
C9 1 0.416429 0.663363 0.630323 11.00000 0.02204 0.09589 =
0.05042 -0.01587 -0.01261 0.00199
C21 1 0.181903 0.683128 0.332274 11.00000 0.03778 0.06304 =
0.04779 -0.00897 -0.00588 0.00568
C15 1 0.177769 0.464318 0.362693 11.00000 0.02853 0.06558 =
0.04633 -0.01522 -0.00611 0.00451
C8 1 0.445162 0.787541 0.578904 11.00000 0.02147 0.10189 =
0.04667 -0.02119 -0.01245 0.00489
C17 1 0.167983 0.330898 0.519552 11.00000 0.02787 0.06062 =
0.05295 -0.00726 -0.00449 0.00433
AFIX 43
H17 2 0.163160 0.252830 0.562284 11.00000 -1.20000
AFIX 0
C24 1 0.180855 0.636825 0.518425 11.00000 0.02785 0.07376 =
0.05143 -0.02187 -0.00781 0.00460
AFIX 43
H24 2 0.180192 0.621831 0.582038 11.00000 -1.20000
AFIX 0
O6 5 0.329708 0.317680 0.770248 11.00000 0.08340 0.10947 =
0.12417 0.01042 -0.02973 -0.02590
AFIX 3
H6A 2 0.371348 0.246340 0.764438 11.00000 -1.50000
AFIX 0
C4 1 -0.025567 1.103626 0.338711 11.00000 0.02516 0.08326 =
0.05228 -0.01551 -0.00883 0.00189
AFIX 43
H4 2 -0.118384 1.110321 0.367757 11.00000 -1.20000
AFIX 0
C22 1 0.185433 0.773653 0.365237 11.00000 0.04653 0.05465 =
0.06262 -0.01194 -0.00573 0.00370
AFIX 43
H22 2 0.187458 0.852888 0.324297 11.00000 -1.20000
AFIX 0
C5 1 0.009184 1.108301 0.246808 11.00000 0.02887 0.09116 =
0.04746 -0.01229 -0.01429 -0.00194
C23 1 0.186053 0.749519 0.458768 11.00000 0.03659 0.06759 =
0.06515 -0.02307 -0.00596 0.00238
AFIX 43
H23 2 0.190141 0.812351 0.480905 11.00000 -1.20000
AFIX 0
C10 1 0.483521 0.570763 0.597366 11.00000 0.02661 0.10095 =
0.06254 -0.01539 -0.01350 0.00457
AFIX 43
H10 2 0.549054 0.587890 0.541371 11.00000 -1.20000
AFIX 0
C14 1 0.321100 0.636531 0.713143 11.00000 0.02952 0.11274 =
0.04895 -0.01461 -0.01404 -0.00240
AFIX 43
H14 2 0.276047 0.698248 0.737315 11.00000 -1.20000
AFIX 0
C12 1 0.358223 0.432091 0.725672 11.00000 0.05336 0.09899 =
0.08002 -0.00096 -0.03067 -0.01127
C13 1 0.292223 0.522778 0.759482 11.00000 0.03721 0.11247 =
0.05964 -0.00727 -0.01155 -0.00571
AFIX 43
H13 2 0.226383 0.505690 0.815325 11.00000 -1.20000
AFIX 0
C11 1 0.457013 0.456750 0.643710 11.00000 0.03792 0.09292 =
0.08036 -0.01630 -0.01877 0.00199
AFIX 43
H11 2 0.504593 0.394417 0.621063 11.00000 -1.20000
AFIX 0
C25 1 0.321628 0.430300 0.223805 11.00000 0.06014 0.10084 =
0.05617 -0.03062 -0.00406 0.01268
AFIX 137
H25A 2 0.395746 0.462606 0.234019 11.00000 -1.50000
H25B 2 0.327582 0.448714 0.157179 11.00000 -1.50000
H25C 2 0.328733 0.344044 0.253574 11.00000 -1.50000
AFIX 0
C26 1 0.074794 0.442725 0.245225 11.00000 0.06621 0.11944 =
0.06439 -0.02460 -0.02125 -0.01383
AFIX 137
H26A 2 0.081251 0.355873 0.269691 11.00000 -1.50000
H26B 2 0.079407 0.468610 0.178199 11.00000 -1.50000
H26C 2 -0.011534 0.475856 0.274947 11.00000 -1.50000
AFIX 0
C28 1 0.051186 0.777738 0.210105 11.00000 0.09925 0.10023 =
0.06269 -0.01296 -0.03394 0.02660
AFIX 137
H28A 2 -0.025759 0.738063 0.253488 11.00000 -1.50000
H28B 2 0.047433 0.783342 0.146975 11.00000 -1.50000
H28C 2 0.046878 0.857623 0.213779 11.00000 -1.50000
AFIX 0
C27 1 0.299958 0.766903 0.172364 11.00000 0.09974 0.10715 =
0.05517 -0.01032 0.01248 -0.01952
AFIX 137
H27A 2 0.299074 0.843744 0.180619 11.00000 -1.50000
H27B 2 0.295990 0.779193 0.107959 11.00000 -1.50000
H27C 2 0.383474 0.716950 0.187273 11.00000 -1.50000
AFIX 0
H1 2 0.211027 0.598434 0.227753 11.00000 0.11388
O8 5 0.544065 0.876734 0.243836 10.50000 0.08360 0.19949 =
0.16392 -0.12560 -0.05747 0.03921
HKLF 4
REM cc3_2d_a.res in P-1
REM wR2 = 0.1894, GooF = S = 1.051, Restrained GooF = 1.052 for all data
REM R1 = 0.0640 for 5772 Fo > 4sig(Fo) and 0.0693 for all 6618 data
REM 361 parameters refined using 3 restraints
END
WGHT 0.1037 1.3085
REM Instructions for potential hydrogen bonds
EQIV $3 -x, -y+2, -z+1
HTAB O7 O3_$3
HTAB O7 O8_$1
EQIV $4 -x+1, -y+1, -z+1
HTAB O6 O8_$4
HTAB C4 O4_$3
HTAB N1 N2
HTAB N2 N1
REM Highest difference peak 1.052, deepest hole -0.617, 1-sigma level 0.066
Q1 1 0.3406 0.2406 0.3464 11.00000 0.05 1.05
Q2 1 -0.0894 1.2039 0.1860 11.00000 0.05 0.71
Q3 1 0.3257 0.2604 0.7418 11.00000 0.05 0.51
Q4 1 0.5016 0.7938 0.3269 11.00000 0.05 0.44
Q5 1 0.4252 1.0771 0.4876 11.00000 0.05 0.44
Q6 1 0.3942 0.9911 0.6368 11.00000 0.05 0.42
Q7 1 0.6540 0.9223 0.1895 11.00000 0.05 0.39
Q8 1 -0.0619 1.1217 0.1419 11.00000 0.05 0.39
Q9 1 0.2380 1.1839 0.7676 11.00000 0.05 0.38
Q10 1 0.3628 0.8704 0.6893 11.00000 0.05 0.36
Q11 1 0.4195 0.9512 0.5731 11.00000 0.05 0.33
Q12 1 0.0202 1.1837 0.2330 11.00000 0.05 0.33
Q13 1 0.2839 0.4572 0.7417 11.00000 0.05 0.33
Q14 1 0.3568 0.3829 0.7032 11.00000 0.05 0.32
Q15 1 0.4573 0.4089 0.6184 11.00000 0.05 0.29
Q16 1 0.3997 0.8169 0.6136 11.00000 0.05 0.28
Q17 1 0.2332 1.2508 0.1943 11.00000 0.05 0.28
Q18 1 0.4016 0.4026 0.2697 11.00000 0.05 0.27
Q19 1 0.4943 0.4042 0.2020 11.00000 0.05 0.27
;
_shelx_res_checksum 58941
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11 -3 1 -1.2267 0.1181
11 -3 2 -1.0999 0.0024
11 -3 3 -0.5864 -0.0324
11 -3 4 -0.2331 -0.0115
11 -3 5 -0.4035 0.0015
11 -3 6 -0.7863 -0.0105
11 -3 7 -0.8380 -0.0309
11 -3 8 -0.5369 -0.0569
11 -2 0 -0.1320 0.2073
11 -2 1 -0.3620 0.1004
11 -2 2 -0.3454 0.0011
11 -2 3 -0.2321 -0.0317
11 -2 4 -0.1650 -0.0210
11 -2 5 0.0027 -0.0056
11 -2 6 0.4296 0.0114
11 -2 7 0.7778 0.0226
11 -2 8 0.5372 0.0012
11 -2 9 -0.0959 -0.0371
11 -2 10 -0.3848 -0.0414
11 -1 0 -1.9939 0.2492
11 -1 1 -1.7121 0.1485
11 -1 2 -1.3228 0.0353
11 -1 3 -1.2351 -0.0301
11 -1 4 -1.3442 -0.0475
11 -1 5 -1.1715 -0.0299
11 -1 6 -0.6521 0.0104
11 -1 7 -0.3390 0.0337
11 -1 8 -0.5033 0.0151
11 -1 9 -0.6462 -0.0079
11 -1 10 -0.3679 -0.0038
11 -1 11 -0.0104 -0.0027
11 0 0 1.4810 0.1930
11 0 1 2.1989 0.1153
11 0 2 2.4253 0.0241
11 0 3 2.0314 -0.0253
11 0 4 1.5888 -0.0306
11 0 5 1.5693 -0.0090
11 0 6 1.6566 0.0129
11 0 7 1.3209 0.0087
11 0 8 0.7311 -0.0055
11 0 9 0.3938 0.0038
11 0 10 0.2551 0.0195
11 0 11 -0.0280 0.0116
11 0 12 -0.3034 0.0068
11 1 0 0.1502 0.2304
11 1 1 0.4600 0.1399
11 1 2 0.1847 0.0347
11 1 3 -0.2866 -0.0255
11 1 4 -0.3593 -0.0371
11 1 5 -0.1340 -0.0202
11 1 6 -0.1734 -0.0022
11 1 7 -0.4952 0.0035
11 1 8 -0.5584 0.0080
11 1 9 -0.2579 0.0120
11 1 10 -0.0688 0.0054
11 1 11 -0.1410 0.0120
11 1 12 -0.1053 0.0546
11 2 0 -0.5687 0.2155
11 2 1 -0.9145 0.1216
11 2 2 -1.4777 0.0282
11 2 3 -1.7738 -0.0198
11 2 4 -1.7332 -0.0283
11 2 5 -1.7036 -0.0170
11 2 6 -1.6644 -0.0026
11 2 7 -1.1836 0.0094
11 2 8 -0.3724 0.0139
11 2 9 -0.0530 -0.0000
11 2 10 -0.5846 -0.0204
11 2 11 -1.2730 -0.0212
11 2 12 -1.3489 -0.0177
11 2 13 -0.8890 -0.0435
11 3 0 0.2222 0.1831
11 3 1 -0.6002 0.0936
11 3 2 -1.2426 0.0170
11 3 3 -1.3487 -0.0179
11 3 4 -1.2902 -0.0197
11 3 5 -1.3250 -0.0086
11 3 6 -1.1138 0.0006
11 3 7 -0.5257 0.0049
11 3 8 -0.1851 0.0031
11 3 9 -0.5648 -0.0004
11 3 10 -1.1448 0.0036
11 3 11 -1.1352 0.0005
11 3 12 -0.5642 -0.0374
11 3 13 -0.0791 -0.0882
11 4 0 0.2996 0.1081
11 4 1 -0.2261 0.0441
11 4 2 -0.3784 -0.0000
11 4 3 -0.3717 -0.0109
11 4 4 -0.4970 -0.0028
11 4 5 -0.3968 0.0042
11 4 6 0.2922 0.0039
11 4 7 1.0501 0.0003
11 4 8 1.1058 -0.0030
11 4 9 0.6275 0.0009
11 4 10 0.4446 0.0107
11 4 11 0.8240 0.0096
11 4 12 1.2359 -0.0022
11 4 13 1.1939 0.0029
11 4 14 0.7807 0.0283
11 5 0 -1.0114 0.0592
11 5 1 -1.0708 0.0117
11 5 2 -0.6451 -0.0090
11 5 3 -0.3072 -0.0006
11 5 4 -0.1192 0.0102
11 5 5 0.3156 0.0065
11 5 6 0.8829 -0.0039
11 5 7 0.9619 -0.0097
11 5 8 0.4604 -0.0063
11 5 9 -0.0081 0.0057
11 5 10 -0.0717 0.0151
11 5 11 -0.0017 0.0122
11 5 12 -0.1074 0.0074
11 5 13 -0.3017 0.0108
11 5 14 -0.3504 0.0142
11 6 0 0.8717 0.0367
11 6 1 0.9612 0.0094
11 6 2 0.9651 -0.0027
11 6 3 0.8452 0.0031
11 6 4 0.9200 0.0064
11 6 5 1.1764 0.0027
11 6 6 1.1127 -0.0014
11 6 7 0.6145 -0.0035
11 6 8 0.2881 -0.0008
11 6 9 0.5427 0.0061
11 6 10 0.9885 0.0070
11 6 11 1.0813 -0.0045
11 6 12 0.8141 -0.0247
11 6 13 0.5064 -0.0455
11 7 0 -0.3015 0.0244
11 7 1 -0.3052 -0.0074
11 7 2 -0.5604 -0.0088
11 7 3 -0.6749 0.0020
11 7 4 -0.3805 0.0087
11 7 5 -0.0070 0.0103
11 7 6 0.0984 0.0051
11 7 7 0.1737 -0.0041
11 7 8 0.5112 -0.0077
11 7 9 0.7820 -0.0047
11 7 10 0.5021 -0.0029
11 7 11 -0.1731 -0.0081
11 7 12 -0.6376 -0.0235
11 7 13 -0.5945 -0.0393
11 8 0 -0.3530 0.0007
11 8 1 -0.7401 -0.0051
11 8 2 -1.0166 -0.0060
11 8 3 -0.8712 -0.0029
11 8 4 -0.5259 0.0065
11 8 5 -0.3857 0.0112
11 8 6 -0.3219 0.0022
11 8 7 0.1037 -0.0094
11 8 8 0.8008 -0.0115
11 8 9 1.1780 -0.0051
11 8 10 0.9873 0.0080
11 8 11 0.5863 0.0233
11 8 12 0.3496 0.0300
11 9 2 -0.4379 -0.0384
11 9 3 -0.2067 -0.0253
11 9 4 -0.0347 -0.0009
11 9 5 -0.0873 0.0081
11 9 6 -0.1260 0.0037
11 9 7 -0.0349 0.0015
11 9 8 -0.0715 -0.0020
11 9 9 -0.3588 -0.0125
11 9 10 -0.5754 -0.0216
11 9 11 -0.4210 -0.0269
11 10 6 0.3339 -0.0079
11 10 7 0.6667 -0.0128
11 10 8 0.5148 -0.0264
11 10 9 0.0472 -0.0383
12 -2 0 0.8359 -0.1462
12 -2 1 0.7854 -0.0756
12 -2 2 0.3967 -0.0165
12 -2 3 -0.1225 0.0161
12 -2 4 -0.4477 0.0405
12 -2 5 -0.4538 0.0542
12 -2 6 -0.3159 0.0365
12 -1 0 0.2169 -0.1544
12 -1 1 0.2482 -0.0721
12 -1 2 0.0931 -0.0107
12 -1 3 -0.1822 0.0077
12 -1 4 -0.4913 0.0077
12 -1 5 -0.8271 0.0069
12 -1 6 -1.1073 0.0092
12 -1 7 -1.0841 0.0311
12 -1 8 -0.7059 0.0728
12 0 0 0.8015 -0.1810
12 0 1 0.5344 -0.1018
12 0 2 0.4172 -0.0313
12 0 3 0.5491 0.0070
12 0 4 0.6520 0.0272
12 0 5 0.4180 0.0298
12 0 6 -0.0178 0.0101
12 0 7 -0.2682 -0.0191
12 0 8 -0.2700 -0.0503
12 0 9 -0.2285 -0.0794
12 1 0 -1.0622 -0.1916
12 1 1 -0.9537 -0.1121
12 1 2 -0.3398 -0.0360
12 1 3 0.2695 0.0050
12 1 4 0.3400 0.0212
12 1 5 -0.0522 0.0195
12 1 6 -0.3444 0.0073
12 1 7 -0.2715 -0.0027
12 1 8 -0.0998 -0.0046
12 1 9 -0.0434 0.0089
12 1 10 -0.0057 0.0389
12 2 0 0.0241 -0.1819
12 2 1 0.3963 -0.0994
12 2 2 0.8596 -0.0314
12 2 3 0.8591 0.0007
12 2 4 0.3181 0.0123
12 2 5 -0.2669 0.0104
12 2 6 -0.5191 0.0001
12 2 7 -0.5609 -0.0077
12 2 8 -0.5512 -0.0016
12 2 9 -0.3686 0.0207
12 2 10 -0.0148 0.0376
12 3 0 0.3110 -0.1933
12 3 1 0.6602 -0.0802
12 3 2 0.6618 -0.0185
12 3 3 0.2873 0.0017
12 3 4 0.0092 0.0110
12 3 5 0.0672 0.0149
12 3 6 0.1063 0.0082
12 3 7 -0.1672 -0.0048
12 3 8 -0.4601 -0.0105
12 3 9 -0.4119 -0.0035
12 3 10 -0.1822 0.0066
12 3 11 -0.1030 0.0177
12 4 0 0.2167 -0.1253
12 4 1 0.3860 -0.0618
12 4 2 0.2759 -0.0297
12 4 3 0.1960 -0.0075
12 4 4 0.3495 0.0135
12 4 5 0.3940 0.0220
12 4 6 0.0555 0.0119
12 4 7 -0.2566 -0.0057
12 4 8 -0.0319 -0.0143
12 4 9 0.5034 -0.0089
12 4 10 0.7197 0.0094
12 4 11 0.4759 0.0368
12 5 0 0.1726 -0.0299
12 5 1 0.1384 -0.0175
12 5 2 0.0679 -0.0151
12 5 3 0.1928 -0.0079
12 5 4 0.2861 0.0054
12 5 5 0.0380 0.0123
12 5 6 -0.2389 0.0054
12 5 7 -0.0000 -0.0055
12 5 8 0.5825 -0.0073
12 5 9 0.7871 0.0059
12 5 10 0.3840 0.0318
12 5 11 -0.1199 0.0524
12 6 1 0.0343 0.0421
12 6 2 0.1553 0.0322
12 6 3 0.3960 0.0148
12 6 4 0.4860 0.0047
12 6 5 0.4158 -0.0030
12 6 6 0.4964 -0.0120
12 6 7 0.6980 -0.0150
12 6 8 0.5787 -0.0060
12 6 9 0.0451 0.0162
12 6 10 -0.4151 0.0441
12 6 11 -0.4158 0.0566
12 7 3 -0.0853 -0.0161
12 7 4 -0.2425 -0.0005
12 7 5 -0.2361 0.0114
12 7 6 0.0514 0.0121
12 7 7 0.2813 0.0003
12 7 8 0.1952 -0.0208
12 7 9 0.0219 -0.0370
12 7 10 0.0355 -0.0382
12 8 7 0.0460 -0.0452
0 0 0 0.0 0.0
;
_shelx_fab_checksum 1669
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 0.41243(3) 1.03328(4) 0.56430(3) 0.05295(19) Uani d 1 . .
O O2 0.28374(18) 1.0623(2) 0.48196(14) 0.0533(5) Uani d 1 . .
O O5 0.53049(19) 0.8085(2) 0.50342(15) 0.0606(6) Uani d 1 . .
O O1 0.43470(19) 1.0072(2) 0.37024(15) 0.0642(6) Uani d 1 . .
O O4 0.3805(2) 0.8663(2) 0.61457(15) 0.0624(6) Uani d 1 . .
O O7 0.2650(2) 1.0729(3) 0.67983(15) 0.0729(7) Uani d 1 . .
H H7A 0.243652 1.006377 0.724847 0.109 Uiso d 1 . .
H H7B 0.294519 1.114115 0.707290 0.109 Uiso d 1 . .
N N1 0.1882(2) 0.4847(3) 0.26458(17) 0.0543(6) Uani d 1 . .
O O3 -0.0933(2) 1.1176(3) 0.20193(17) 0.0803(8) Uani d 1 . .
N N2 0.1811(3) 0.7077(3) 0.23467(18) 0.0642(7) Uani d 1 . .
C C19 0.1764(2) 0.5416(3) 0.48681(19) 0.0466(6) Uani d 1 . .
C C7 0.2451(3) 1.0837(3) 0.2541(2) 0.0472(6) Uani d 1 . .
H H7 0.337867 1.076527 0.225115 0.057 Uiso calc 1 . .
C C2 0.2116(2) 1.0756(2) 0.34692(19) 0.0437(6) Uani d 1 . .
C C1 0.3175(3) 1.0479(3) 0.4042(2) 0.0488(7) Uani d 1 . .
C C18 0.1704(3) 0.4236(3) 0.5491(2) 0.0506(7) Uani d 1 . .
H H18 0.167908 0.409167 0.612828 0.061 Uiso calc 1 . .
C C16 0.1727(3) 0.3519(3) 0.4252(2) 0.0517(7) Uani d 1 . .
H H16 0.172479 0.287161 0.404197 0.062 Uiso calc 1 . .
C C6 0.1453(3) 1.1021(3) 0.2031(2) 0.0518(7) Uani d 1 . .
H H6 0.169295 1.110413 0.138981 0.062 Uiso calc 1 . .
C C20 0.1786(3) 0.5633(3) 0.39178(19) 0.0466(6) Uani d 1 . .
C C3 0.0745(3) 1.0892(3) 0.38825(19) 0.0473(6) Uani d 1 . .
H H3 0.050180 1.088584 0.450726 0.057 Uiso calc 1 . .
C C9 0.4164(3) 0.6634(3) 0.6303(2) 0.0582(8) Uani d 1 . .
C C21 0.1819(3) 0.6831(3) 0.3323(2) 0.0538(7) Uani d 1 . .
C C15 0.1778(3) 0.4643(3) 0.3627(2) 0.0490(7) Uani d 1 . .
C C8 0.4452(3) 0.7875(3) 0.5789(2) 0.0578(8) Uani d 1 . .
C C17 0.1680(3) 0.3309(3) 0.5196(2) 0.0519(7) Uani d 1 . .
H H17 0.163160 0.252830 0.562284 0.062 Uiso calc 1 . .
C C24 0.1809(3) 0.6368(3) 0.5184(2) 0.0518(7) Uani d 1 . .
H H24 0.180192 0.621831 0.582038 0.062 Uiso calc 1 . .
O O6 0.3297(4) 0.3177(3) 0.7702(3) 0.1148(13) Uani d 1 . .
H H6A 0.371348 0.246340 0.764438 0.172 Uiso d 1 . .
C C4 -0.0256(3) 1.1036(3) 0.3387(2) 0.0560(8) Uani d 1 . .
H H4 -0.118384 1.110321 0.367757 0.067 Uiso calc 1 . .
C C22 0.1854(3) 0.7737(3) 0.3652(2) 0.0585(8) Uani d 1 . .
H H22 0.187458 0.852888 0.324297 0.070 Uiso calc 1 . .
C C5 0.0092(3) 1.1083(3) 0.2468(2) 0.0578(8) Uani d 1 . .
C C23 0.1861(3) 0.7495(3) 0.4588(2) 0.0577(7) Uani d 1 . .
H H23 0.190141 0.812351 0.480905 0.069 Uiso calc 1 . .
C C10 0.4835(3) 0.5708(4) 0.5974(3) 0.0669(10) Uani d 1 . .
H H10 0.549054 0.587890 0.541371 0.080 Uiso calc 1 . .
C C14 0.3211(3) 0.6365(4) 0.7131(2) 0.0663(10) Uani d 1 . .
H H14 0.276047 0.698248 0.737315 0.080 Uiso calc 1 . .
C C12 0.3582(4) 0.4321(4) 0.7257(3) 0.0813(12) Uani d 1 . .
C C13 0.2922(3) 0.5228(4) 0.7595(3) 0.0752(11) Uani d 1 . .
H H13 0.226383 0.505690 0.815325 0.090 Uiso calc 1 . .
C C11 0.4570(3) 0.4568(4) 0.6437(3) 0.0734(10) Uani d 1 . .
H H11 0.504593 0.394417 0.621063 0.088 Uiso calc 1 . .
C C25 0.3216(4) 0.4303(4) 0.2238(3) 0.0750(11) Uani d 1 . .
H H25A 0.395746 0.462606 0.234019 0.113 Uiso calc 1 . .
H H25B 0.327582 0.448714 0.157179 0.113 Uiso calc 1 . .
H H25C 0.328733 0.344044 0.253574 0.113 Uiso calc 1 . .
C C26 0.0748(4) 0.4427(4) 0.2452(3) 0.0825(12) Uani d 1 . .
H H26A 0.081251 0.355873 0.269691 0.124 Uiso calc 1 . .
H H26B 0.079407 0.468610 0.178199 0.124 Uiso calc 1 . .
H H26C -0.011534 0.475856 0.274947 0.124 Uiso calc 1 . .
C C28 0.0512(5) 0.7777(4) 0.2101(3) 0.0926(14) Uani d 1 . .
H H28A -0.025759 0.738063 0.253488 0.139 Uiso calc 1 . .
H H28B 0.047433 0.783342 0.146975 0.139 Uiso calc 1 . .
H H28C 0.046878 0.857623 0.213779 0.139 Uiso calc 1 . .
C C27 0.3000(5) 0.7669(5) 0.1724(3) 0.0955(14) Uani d 1 . .
H H27A 0.299074 0.843744 0.180619 0.143 Uiso calc 1 . .
H H27B 0.295990 0.779193 0.107959 0.143 Uiso calc 1 . .
H H27C 0.383474 0.716950 0.187273 0.143 Uiso calc 1 . .
H H1 0.211(5) 0.598(5) 0.228(4) 0.114(17) Uiso d 1 . .
O O8 0.5441(8) 0.8767(9) 0.2438(7) 0.132(3) Uani d 0.5 . .
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 0.0186(2) 0.0960(4) 0.0415(3) 0.00493(19) -0.00648(16) -0.0234(2)
O2 0.0224(8) 0.0920(15) 0.0451(11) 0.0053(9) -0.0099(7) -0.0247(10)
O5 0.0272(9) 0.1013(17) 0.0495(12) -0.0037(10) -0.0006(8) -0.0257(11)
O1 0.0225(9) 0.120(2) 0.0487(11) 0.0102(10) -0.0099(8) -0.0325(12)
O4 0.0299(10) 0.0950(17) 0.0505(12) 0.0046(10) -0.0019(8) -0.0180(11)
O7 0.0354(11) 0.131(2) 0.0458(12) 0.0177(12) -0.0058(9) -0.0338(13)
N1 0.0398(13) 0.0727(16) 0.0472(13) 0.0024(11) -0.0078(10) -0.0196(12)
O3 0.0341(11) 0.146(3) 0.0556(14) -0.0047(13) -0.0214(10) -0.0195(14)
N2 0.0664(18) 0.0680(17) 0.0434(14) 0.0039(13) -0.0080(12) -0.0068(12)
C19 0.0216(11) 0.0658(17) 0.0450(14) 0.0058(11) -0.0058(10) -0.0142(12)
C7 0.0256(12) 0.0633(17) 0.0459(15) -0.0017(11) -0.0062(10) -0.0113(12)
C2 0.0241(12) 0.0573(15) 0.0449(14) -0.0002(10) -0.0088(10) -0.0111(11)
C1 0.0221(12) 0.0710(18) 0.0481(15) 0.0000(11) -0.0072(11) -0.0149(13)
C18 0.0249(12) 0.0723(19) 0.0436(15) 0.0066(12) -0.0073(10) -0.0103(13)
C16 0.0313(13) 0.0606(17) 0.0581(17) 0.0025(12) -0.0051(12) -0.0187(14)
C6 0.0346(14) 0.0733(19) 0.0403(14) -0.0025(12) -0.0089(11) -0.0097(13)
C20 0.0265(12) 0.0584(16) 0.0468(15) 0.0060(11) -0.0055(10) -0.0129(12)
C3 0.0262(12) 0.0704(18) 0.0411(14) -0.0011(11) -0.0069(10) -0.0143(12)
C9 0.0220(12) 0.096(2) 0.0504(16) 0.0020(13) -0.0126(11) -0.0159(16)
C21 0.0378(14) 0.0630(18) 0.0478(16) 0.0057(12) -0.0059(12) -0.0090(13)
C15 0.0285(12) 0.0656(17) 0.0463(15) 0.0045(11) -0.0061(11) -0.0152(13)
C8 0.0215(12) 0.102(2) 0.0467(16) 0.0049(13) -0.0125(11) -0.0212(16)
C17 0.0279(13) 0.0606(17) 0.0529(16) 0.0043(11) -0.0045(11) -0.0073(13)
C24 0.0279(13) 0.0738(19) 0.0514(16) 0.0046(12) -0.0078(11) -0.0219(14)
O6 0.083(2) 0.109(3) 0.124(3) -0.0259(19) -0.030(2) 0.010(2)
C4 0.0252(13) 0.083(2) 0.0523(17) 0.0019(13) -0.0088(11) -0.0155(15)
C22 0.0465(16) 0.0547(17) 0.0626(19) 0.0037(13) -0.0057(14) -0.0119(14)
C5 0.0289(13) 0.091(2) 0.0475(16) -0.0019(13) -0.0143(11) -0.0123(15)
C23 0.0366(15) 0.0676(19) 0.0652(19) 0.0024(13) -0.0060(13) -0.0231(15)
C10 0.0266(14) 0.101(3) 0.063(2) 0.0046(15) -0.0135(13) -0.0154(18)
C14 0.0295(14) 0.113(3) 0.0489(17) -0.0024(16) -0.0140(12) -0.0146(18)
C12 0.053(2) 0.099(3) 0.080(3) -0.011(2) -0.0307(19) -0.001(2)
C13 0.0372(16) 0.112(3) 0.060(2) -0.0057(18) -0.0115(14) -0.007(2)
C11 0.0379(17) 0.093(3) 0.080(3) 0.0020(16) -0.0188(16) -0.016(2)
C25 0.060(2) 0.101(3) 0.056(2) 0.0127(19) -0.0041(16) -0.0306(19)
C26 0.066(2) 0.119(3) 0.064(2) -0.014(2) -0.0213(18) -0.025(2)
C28 0.099(3) 0.100(3) 0.063(2) 0.027(3) -0.034(2) -0.013(2)
C27 0.100(3) 0.107(3) 0.055(2) -0.020(3) 0.012(2) -0.010(2)
O8 0.084(5) 0.199(9) 0.164(7) 0.039(5) -0.057(5) -0.126(7)
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'
N N 0.0311 0.0180 '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
O2 Cu1 O1 . 2_676 169.41(8) ?
O2 Cu1 O7 . . 96.76(8) ?
O5 Cu1 O2 2_676 . 89.56(9) ?
O5 Cu1 O1 2_676 2_676 90.35(10) ?
O5 Cu1 O7 2_676 . 99.17(11) ?
O1 Cu1 O7 2_676 . 93.70(8) ?
O4 Cu1 O2 . . 89.80(10) ?
O4 Cu1 O5 . 2_676 169.45(9) ?
O4 Cu1 O1 . 2_676 88.35(11) ?
O4 Cu1 O7 . . 91.37(11) ?
C1 O2 Cu1 . . 122.97(16) ?
C8 O5 Cu1 . 2_676 121.9(2) ?
C1 O1 Cu1 . 2_676 121.97(19) ?
C8 O4 Cu1 . . 123.8(2) ?
Cu1 O7 H7A . . 110.5 ?
Cu1 O7 H7B . . 114.9 ?
H7A O7 H7B . . 104.2 ?
C15 N1 C25 . . 111.3(2) ?
C15 N1 C26 . . 112.7(3) ?
C15 N1 H1 . . 102(2) ?
C25 N1 H1 . . 99(2) ?
C26 N1 C25 . . 110.5(3) ?
C26 N1 H1 . . 120(2) ?
C21 N2 C28 . . 111.0(3) ?
C21 N2 C27 . . 112.7(3) ?
C21 N2 H1 . . 101(2) ?
C28 N2 H1 . . 119(2) ?
C27 N2 C28 . . 111.1(3) ?
C27 N2 H1 . . 102(2) ?
C20 C19 C18 . . 119.2(3) ?
C24 C19 C18 . . 120.9(3) ?
C24 C19 C20 . . 119.9(3) ?
C2 C7 H7 . . 119.5 ?
C2 C7 C6 . . 121.0(2) ?
C6 C7 H7 . . 119.5 ?
C7 C2 C1 . . 121.5(2) ?
C7 C2 C3 . . 118.9(2) ?
C3 C2 C1 . . 119.5(2) ?
O2 C1 O1 . . 125.5(2) ?
O2 C1 C2 . . 118.1(2) ?
O1 C1 C2 . . 116.3(3) ?
C19 C18 H18 . . 119.2 ?
C17 C18 C19 . . 121.7(3) ?
C17 C18 H18 . . 119.2 ?
C15 C16 H16 . . 119.4 ?
C15 C16 C17 . . 121.2(3) ?
C17 C16 H16 . . 119.4 ?
C7 C6 H6 . . 120.4 ?
C7 C6 C5 . . 119.3(3) ?
C5 C6 H6 . . 120.4 ?
C19 C20 C21 . . 117.3(3) ?
C19 C20 C15 . . 117.9(3) ?
C15 C20 C21 . . 124.8(3) ?
C2 C3 H3 . . 119.8 ?
C4 C3 C2 . . 120.4(3) ?
C4 C3 H3 . . 119.8 ?
C10 C9 C8 . . 120.9(3) ?
C10 C9 C14 . . 118.6(4) ?
C14 C9 C8 . . 120.5(3) ?
C20 C21 N2 . . 118.2(3) ?
C22 C21 N2 . . 120.4(3) ?
C22 C21 C20 . . 121.4(3) ?
C16 C15 N1 . . 120.8(3) ?
C16 C15 C20 . . 120.9(3) ?
C20 C15 N1 . . 118.3(3) ?
O5 C8 O4 . . 124.6(3) ?
O5 C8 C9 . . 118.6(3) ?
O4 C8 C9 . . 116.8(3) ?
C18 C17 C16 . . 119.2(3) ?
C18 C17 H17 . . 120.4 ?
C16 C17 H17 . . 120.4 ?
C19 C24 H24 . . 119.6 ?
C23 C24 C19 . . 120.7(3) ?
C23 C24 H24 . . 119.6 ?
C12 O6 H6A . . 133.4 ?
C3 C4 H4 . . 119.9 ?
C3 C4 C5 . . 120.1(3) ?
C5 C4 H4 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C21 C22 C23 . . 120.2(3) ?
C23 C22 H22 . . 119.9 ?
O3 C5 C6 . . 122.0(3) ?
O3 C5 C4 . . 117.9(3) ?
C4 C5 C6 . . 120.2(3) ?
C24 C23 C22 . . 120.5(3) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C9 C10 H10 . . 119.3 ?
C11 C10 C9 . . 121.3(3) ?
C11 C10 H10 . . 119.3 ?
C9 C14 H14 . . 119.7 ?
C13 C14 C9 . . 120.6(4) ?
C13 C14 H14 . . 119.7 ?
O6 C12 C13 . . 121.3(4) ?
O6 C12 C11 . . 118.6(5) ?
C13 C12 C11 . . 120.1(4) ?
C14 C13 C12 . . 120.3(4) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C10 C11 C12 . . 119.1(4) ?
C10 C11 H11 . . 120.4 ?
C12 C11 H11 . . 120.4 ?
N1 C25 H25A . . 109.5 ?
N1 C25 H25B . . 109.5 ?
N1 C25 H25C . . 109.5 ?
H25A C25 H25B . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N1 C26 H26A . . 109.5 ?
N1 C26 H26B . . 109.5 ?
N1 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N2 C28 H28A . . 109.5 ?
N2 C28 H28B . . 109.5 ?
N2 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N2 C27 H27A . . 109.5 ?
N2 C27 H27B . . 109.5 ?
N2 C27 H27C . . 109.5 ?
H27A C27 H27B . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
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 O2 . 1.9661(19) ?
Cu1 O5 2_676 1.952(3) ?
Cu1 O1 2_676 1.972(2) ?
Cu1 O4 . 1.951(3) ?
Cu1 O7 . 2.195(2) ?
O2 C1 . 1.251(4) ?
O5 C8 . 1.265(4) ?
O1 C1 . 1.273(3) ?
O4 C8 . 1.274(4) ?
O7 H7A . 0.8868 ?
O7 H7B . 0.8899 ?
N1 C15 . 1.454(4) ?
N1 C25 . 1.500(4) ?
N1 C26 . 1.477(5) ?
N1 H1 . 1.33(5) ?
O3 C5 . 1.366(4) ?
N2 C21 . 1.458(4) ?
N2 C28 . 1.498(5) ?
N2 C27 . 1.481(5) ?
N2 H1 . 1.34(5) ?
C19 C18 . 1.423(4) ?
C19 C20 . 1.418(4) ?
C19 C24 . 1.415(4) ?
C7 H7 . 0.9500 ?
C7 C2 . 1.387(4) ?
C7 C6 . 1.387(4) ?
C2 C1 . 1.491(4) ?
C2 C3 . 1.400(4) ?
C18 H18 . 0.9500 ?
C18 C17 . 1.360(5) ?
C16 H16 . 0.9500 ?
C16 C15 . 1.372(4) ?
C16 C17 . 1.405(4) ?
C6 H6 . 0.9500 ?
C6 C5 . 1.395(4) ?
C20 C21 . 1.425(4) ?
C20 C15 . 1.425(4) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.381(4) ?
C9 C8 . 1.480(5) ?
C9 C10 . 1.396(5) ?
C9 C14 . 1.397(4) ?
C21 C22 . 1.373(5) ?
C17 H17 . 0.9500 ?
C24 H24 . 0.9500 ?
C24 C23 . 1.360(5) ?
O6 H6A . 0.9151 ?
O6 C12 . 1.363(6) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.384(4) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.396(5) ?
C23 H23 . 0.9500 ?
C10 H10 . 0.9500 ?
C10 C11 . 1.357(6) ?
C14 H14 . 0.9500 ?
C14 C13 . 1.361(6) ?
C12 C13 . 1.381(7) ?
C12 C11 . 1.406(6) ?
C13 H13 . 0.9500 ?
C11 H11 . 0.9500 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
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 O2 C1 O1 . . . . 4.0(5) ?
Cu1 O2 C1 C2 . . . . -178.53(19) ?
Cu1 O5 C8 O4 2_676 . . . 5.8(4) ?
Cu1 O5 C8 C9 2_676 . . . -174.54(18) ?
Cu1 O1 C1 O2 2_676 . . . -3.0(5) ?
Cu1 O1 C1 C2 2_676 . . . 179.5(2) ?
Cu1 O4 C8 O5 . . . . -5.4(4) ?
Cu1 O4 C8 C9 . . . . 174.92(18) ?
N2 C21 C22 C23 . . . . 179.9(3) ?
C19 C18 C17 C16 . . . . 0.5(4) ?
C19 C20 C21 N2 . . . . -178.6(2) ?
C19 C20 C21 C22 . . . . 1.2(4) ?
C19 C20 C15 N1 . . . . -176.4(2) ?
C19 C20 C15 C16 . . . . 1.0(4) ?
C19 C24 C23 C22 . . . . 0.8(4) ?
C7 C2 C1 O2 . . . . 167.6(3) ?
C7 C2 C1 O1 . . . . -14.7(4) ?
C7 C2 C3 C4 . . . . 3.7(5) ?
C7 C6 C5 O3 . . . . -175.1(3) ?
C7 C6 C5 C4 . . . . 4.1(5) ?
C2 C7 C6 C5 . . . . -2.3(5) ?
C2 C3 C4 C5 . . . . -2.0(5) ?
C1 C2 C3 C4 . . . . -173.8(3) ?
C18 C19 C20 C21 . . . . 178.7(2) ?
C18 C19 C20 C15 . . . . -1.4(4) ?
C18 C19 C24 C23 . . . . -179.7(2) ?
C6 C7 C2 C1 . . . . 175.9(3) ?
C6 C7 C2 C3 . . . . -1.5(5) ?
C20 C19 C18 C17 . . . . 0.7(4) ?
C20 C19 C24 C23 . . . . 0.6(4) ?
C20 C21 C22 C23 . . . . 0.1(5) ?
C3 C2 C1 O2 . . . . -15.0(4) ?
C3 C2 C1 O1 . . . . 162.7(3) ?
C3 C4 C5 O3 . . . . 177.3(3) ?
C3 C4 C5 C6 . . . . -1.9(5) ?
C9 C10 C11 C12 . . . . 1.1(5) ?
C9 C14 C13 C12 . . . . 0.8(5) ?
C21 C20 C15 N1 . . . . 3.4(4) ?
C21 C20 C15 C16 . . . . -179.1(3) ?
C21 C22 C23 C24 . . . . -1.1(5) ?
C15 C16 C17 C18 . . . . -0.9(4) ?
C15 C20 C21 N2 . . . . 1.5(4) ?
C15 C20 C21 C22 . . . . -178.6(3) ?
C8 C9 C10 C11 . . . . -179.5(3) ?
C8 C9 C14 C13 . . . . 178.5(3) ?
C17 C16 C15 N1 . . . . 177.5(2) ?
C17 C16 C15 C20 . . . . 0.1(4) ?
C24 C19 C18 C17 . . . . -179.1(2) ?
C24 C19 C20 C21 . . . . -1.5(4) ?
C24 C19 C20 C15 . . . . 178.3(2) ?
O6 C12 C13 C14 . . . . -179.1(3) ?
O6 C12 C11 C10 . . . . 178.2(3) ?
C10 C9 C8 O5 . . . . 1.1(4) ?
C10 C9 C8 O4 . . . . -179.2(3) ?
C10 C9 C14 C13 . . . . -1.5(5) ?
C14 C9 C8 O5 . . . . -178.9(3) ?
C14 C9 C8 O4 . . . . 0.9(4) ?
C14 C9 C10 C11 . . . . 0.5(5) ?
C13 C12 C11 C10 . . . . -1.8(6) ?
C11 C12 C13 C14 . . . . 0.8(6) ?
C25 N1 C15 C16 . . . . -66.3(4) ?
C25 N1 C15 C20 . . . . 111.1(3) ?
C26 N1 C15 C16 . . . . 58.5(4) ?
C26 N1 C15 C20 . . . . -124.1(3) ?
C28 N2 C21 C20 . . . . 112.3(4) ?
C28 N2 C21 C22 . . . . -67.5(4) ?
C27 N2 C21 C20 . . . . -122.3(3) ?
C27 N2 C21 C22 . . . . 57.8(4) ?