#------------------------------------------------------------------------------
#$Date: 2024-11-28 04:39:20 +0200 (Thu, 28 Nov 2024) $
#$Revision: 296146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312697.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_2312697
loop_
_publ_author_name
'Zhao, Xiaoya'
'Su, Boya'
'Zhao, Qian'
'Lv, Wan'
'Chen, Litong'
'Huang, Lixin'
'Li, Xia'
'Liao, Shengyun'
_publ_section_title
;
Construction of pyridine-functionalized metal-organic frameworks for the
detection of flazasulfuron.
;
_journal_coeditor_code DG3063
_journal_issue 12
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624011082
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac
'[Cu3 (C22 H12 N4 O4)2 (C8 H4 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety 'C60 H36 Cu3 N8 O18, 2(H2 O)'
_chemical_formula_sum 'C60 H40 Cu3 N8 O20'
_chemical_formula_weight 1383.62
_chemical_name_systematic
'Poly[[diaquabis[\m~2~-4'-(pyridin-3-yl)-[2,2':6',2''-terpyridine]-4,4''-dicarboxylato]bis(\m~2~-terephthalato)tricopper(II)] dihydrate]'
_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 iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha 89.525(7)
_cell_angle_beta 78.044(8)
_cell_angle_gamma 66.947(8)
_cell_formula_units_Z 1
_cell_length_a 10.3591(10)
_cell_length_b 11.0086(9)
_cell_length_c 13.9603(14)
_cell_measurement_reflns_used 2631
_cell_measurement_temperature 293
_cell_measurement_theta_max 26.8470
_cell_measurement_theta_min 2.7490
_cell_volume 1428.4(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al., 2015)
;
_diffrn_ambient_temperature 293
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device 'two-circle diffractometer'
_diffrn_measurement_device_type 'Rigaku XtaLAB mini'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0358
_diffrn_reflns_av_unetI/netI 0.0823
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 7337
_diffrn_reflns_theta_full 25.027
_diffrn_reflns_theta_max 25.027
_diffrn_reflns_theta_min 2.925
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.194
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.63521
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.608
_exptl_crystal_description block
_exptl_crystal_F_000 703
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.19
_exptl_crystal_size_min 0.18
_refine_diff_density_max 0.813
_refine_diff_density_min -0.802
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.751
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 416
_refine_ls_number_reflns 5025
_refine_ls_number_restraints 4
_refine_ls_restrained_S_all 0.850
_refine_ls_R_factor_all 0.0951
_refine_ls_R_factor_gt 0.0576
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1703
_refine_ls_wR_factor_ref 0.2170
_reflns_number_gt 3270
_reflns_number_total 5025
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file dg3063sup1.cif
_cod_data_source_block II
_cod_original_cell_volume 1428.4(2)
_cod_database_code 2312697
_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 0.796
_shelx_estimated_absorpt_t_max 0.814
_shelx_hkl_file
;
0 0 -2 -0.77 0.95
0 0 -3 1262.91 15.63
0 0 -4 261.44 8.42
0 0 -5 298.64 9.98
0 0 -6 976.45 19.77
0 0 -7 148.27 8.63
0 0 -8 64.60 6.28
0 0 -9 93.41 8.16
0 0 -10 19.39 4.55
0 0 -11 20.48 4.96
0 0 -12 98.60 9.77
0 0 -13 2.73 3.85
0 0 -14 7.70 4.61
0 0 -15 92.36 11.24
0 0 -16 1.18 4.48
0 0 -17 13.47 6.20
0 0 -18 8.60 6.17
0 0 -19 -1.95 6.44
0 0 -20 12.57 7.79
0 1 -20 7.91 7.17
0 1 -19 -0.14 6.24
0 1 -18 25.04 8.09
0 1 -17 9.87 5.77
0 1 -16 12.15 5.85
0 1 -15 0.71 4.45
0 1 -14 145.79 12.89
0 1 -13 13.80 5.09
0 1 -12 17.25 5.21
0 1 -11 80.41 8.62
0 1 -10 90.94 8.75
0 1 -9 120.02 9.05
0 1 -8 144.44 9.30
0 1 -7 18.22 3.33
0 1 -6 24.29 3.74
0 1 -5 703.07 15.17
0 1 -4 77.15 4.71
0 1 -3 606.91 10.62
0 1 -2 53.37 2.93
0 -1 -1 4.07 0.95
0 1 2 2.17 1.53
0 -1 -2 1.04 0.91
0 1 3 607.88 11.55
0 -1 -3 609.81 10.86
0 1 3 619.65 7.22
0 1 4 612.09 8.80
0 -1 -4 621.63 12.64
0 -1 -5 216.50 8.50
0 -1 -6 54.96 4.93
0 -1 -7 508.78 15.47
0 -1 -8 14.99 3.55
0 -1 -9 8.52 3.20
0 -1 -10 69.11 7.29
0 -1 -11 6.84 3.56
0 -1 -12 5.13 3.73
0 -1 -13 56.16 8.14
0 -1 -14 15.12 5.37
0 -1 -15 -0.40 4.03
0 -1 -16 19.69 6.80
0 -1 -17 -5.11 5.51
0 -1 -18 16.79 7.67
0 -1 -19 2.51 5.41
0 -1 -20 6.23 7.36
0 2 -20 1.62 6.57
0 2 -19 2.89 6.02
0 2 -18 3.15 5.49
0 2 -17 2.37 5.61
0 2 -16 35.24 8.29
0 2 -15 24.52 6.93
0 2 -14 45.12 7.93
0 2 -13 11.75 5.30
0 2 -12 4.17 3.89
0 2 -11 123.30 10.17
0 2 -10 -2.78 4.82
0 2 -9 97.30 8.31
0 2 -8 137.61 9.18
0 2 -7 74.43 6.39
0 2 -6 164.90 8.23
0 2 -5 180.68 7.86
0 2 -4 182.98 7.20
0 2 -3 61.38 4.14
0 -2 2 1428.58 15.17
0 2 -2 1411.71 16.48
0 -2 1 2055.82 17.43
0 2 -1 2120.97 18.69
0 -2 0 230.13 6.17
0 -2 0 234.59 5.50
0 2 1 8.65 1.59
0 -2 -1 10.10 1.47
0 2 2 87.16 4.60
0 -2 -2 81.71 3.92
0 -2 -3 51.21 3.56
0 2 3 49.72 4.03
0 2 4 177.59 4.43
0 2 4 162.47 7.55
0 -2 -4 177.27 7.07
0 -2 -5 63.61 4.81
0 2 5 60.22 2.97
0 2 6 327.02 7.79
0 -2 -6 321.86 11.54
0 -2 -7 40.94 4.65
0 -2 -8 140.87 8.95
0 -2 -9 0.66 2.88
0 -2 -10 107.73 8.95
0 -2 -11 188.80 12.50
0 -2 -12 2.56 3.40
0 -2 -13 14.54 5.26
0 -2 -14 67.54 9.32
0 -2 -15 3.14 4.42
0 -2 -16 0.08 4.25
0 -2 -17 3.37 5.61
0 -2 -18 5.33 5.97
0 -2 -19 3.62 5.94
0 -2 -20 1.50 6.77
0 3 -20 2.20 6.69
0 3 -19 10.47 7.18
0 3 -18 0.07 5.27
0 3 -17 4.47 5.34
0 3 -16 29.91 7.89
0 3 -15 10.71 5.55
0 3 -14 6.19 4.77
0 3 -13 21.71 6.15
0 3 -12 -1.14 4.92
0 3 -11 -1.99 4.80
0 3 -10 80.06 8.33
0 3 -9 15.75 4.58
0 3 -8 63.33 6.54
0 3 -7 502.59 15.36
0 3 -6 9.42 2.91
0 3 -5 5.07 2.44
0 3 -4 156.19 7.41
0 -3 4 156.63 6.85
0 -3 3 106.77 5.34
0 3 -3 104.76 5.73
0 -3 2 1704.29 19.58
0 3 -2 1725.99 20.79
0 -3 1 31.64 2.75
0 -3 1 34.78 3.05
0 -3 0 23.75 2.75
0 -3 0 23.97 2.43
0 -3 -1 637.29 11.53
0 3 1 644.38 12.27
0 -3 -2 201.11 6.87
0 3 2 195.84 7.59
0 -3 -3 146.20 6.38
0 3 3 146.56 7.08
0 3 4 53.64 5.07
0 -3 -4 50.31 4.21
0 -3 -5 257.40 9.71
0 3 5 251.99 10.81
0 3 6 763.11 11.27
0 3 6 751.03 19.85
0 -3 -6 748.69 17.94
0 3 7 113.61 4.86
0 -3 -7 110.69 7.59
0 -3 -8 37.94 5.00
0 -3 -9 130.48 9.43
0 -3 -10 29.74 5.49
0 -3 -11 9.52 4.20
0 -3 -12 106.49 10.34
0 -3 -13 92.61 10.31
0 -3 -14 7.56 4.71
0 -3 -15 38.88 7.84
0 -3 -16 3.19 5.02
0 -3 -17 6.68 6.13
0 -3 -18 3.05 5.58
0 -3 -19 0.10 5.93
0 4 -20 -1.59 6.47
0 4 -19 4.31 6.74
0 4 -18 9.25 5.99
0 4 -17 3.69 5.71
0 4 -16 11.83 6.40
0 4 -15 21.53 6.77
0 4 -14 -7.02 5.92
0 4 -13 -5.48 5.57
0 4 -12 47.85 7.58
0 4 -11 7.95 4.39
0 4 -10 310.74 15.54
0 4 -9 283.09 13.67
0 4 -8 18.55 4.67
0 4 -7 31.00 4.57
0 -4 6 49.94 4.92
0 4 -6 51.91 5.30
0 4 -5 413.19 13.44
0 -4 5 420.99 12.73
0 -4 4 376.79 11.40
0 4 -4 382.73 12.01
0 4 -3 1899.39 25.50
0 -4 3 1872.71 24.08
0 -4 2 15.56 2.64
0 4 -2 15.47 2.94
0 -4 1 0.72 1.66
0 -4 1 0.04 1.26
0 -4 0 11.03 2.07
0 -4 0 13.06 2.60
0 4 1 273.10 9.28
0 -4 -1 277.97 8.77
0 -4 -2 2.77 1.57
0 4 2 0.45 1.88
0 4 3 6.76 2.90
0 -4 -3 3.52 1.75
0 -4 -4 55.76 4.69
0 4 4 51.35 5.33
0 4 5 311.20 12.76
0 -4 -5 319.82 11.56
0 4 6 88.98 8.05
0 -4 -6 88.51 6.67
0 -4 -7 258.73 11.89
0 4 7 -0.14 0.63
0 4 8 -0.16 0.72
0 -4 -8 64.63 6.49
0 -4 -9 33.49 5.32
0 -4 -10 115.41 9.86
0 -4 -11 36.06 6.20
0 -4 -12 56.18 8.05
0 -4 -13 11.76 4.69
0 -4 -14 12.97 5.65
0 -4 -15 2.85 4.54
0 -4 -16 3.57 5.54
0 -4 -17 17.37 7.57
0 -4 -18 0.40 5.67
0 -4 -19 3.35 6.46
0 5 -20 -1.26 6.73
0 5 -19 0.96 5.58
0 5 -18 2.98 6.35
0 5 -17 2.41 5.41
0 5 -16 7.26 6.46
0 5 -15 2.40 5.34
0 5 -14 20.15 5.88
0 5 -13 22.07 6.11
0 5 -12 7.88 4.51
0 5 -11 7.96 4.53
0 5 -10 10.74 5.05
0 5 -9 127.16 9.98
0 -5 8 366.06 14.75
0 5 -8 356.37 14.80
0 5 -7 0.34 3.11
0 -5 7 0.60 2.01
0 5 -6 6.02 3.17
0 -5 6 6.08 2.43
0 -5 5 5.75 2.33
0 5 -5 2.93 2.65
0 -5 4 61.66 5.18
0 5 -4 58.04 5.61
0 -5 3 140.56 7.60
0 5 -3 141.19 8.07
0 5 -2 744.75 17.67
0 -5 2 787.15 17.39
0 -5 1 1.23 1.91
0 -5 1 2.39 1.66
0 -5 0 19.27 3.25
0 -5 0 20.16 2.89
0 -5 -1 921.26 17.63
0 5 1 908.22 18.57
0 -5 -2 180.47 8.13
0 5 2 186.75 9.02
0 -5 -3 40.67 4.16
0 5 3 33.40 4.79
0 5 4 538.64 16.65
0 -5 -4 534.39 15.00
0 5 5 -1.45 3.46
0 -5 -5 0.09 1.94
0 -5 -6 45.97 5.26
0 5 6 54.71 7.19
0 -5 -7 313.18 13.63
0 5 7 335.99 16.23
0 5 8 -0.14 0.68
0 -5 -8 3.17 2.75
0 -5 -9 1.71 2.57
0 -5 -10 60.99 7.47
0 -5 -11 -0.18 3.53
0 -5 -12 2.50 3.44
0 -5 -13 36.41 7.23
0 -5 -14 3.09 4.29
0 -5 -15 2.91 4.46
0 -5 -16 29.10 8.11
0 -5 -17 2.39 5.21
0 -5 -18 -0.98 6.36
0 6 -19 8.93 7.37
0 6 -18 5.00 6.39
0 6 -17 5.45 6.62
0 6 -16 6.96 5.97
0 6 -15 6.05 5.36
0 -6 14 0.87 4.16
0 6 -14 -3.18 5.51
0 -6 13 27.19 6.11
0 6 -13 23.85 6.37
0 6 -12 88.62 10.04
0 -6 12 82.08 9.29
0 -6 11 -0.85 3.58
0 6 -11 4.80 4.51
0 -6 10 109.78 9.51
0 6 -10 108.43 9.72
0 -6 9 1.41 2.59
0 6 -9 6.18 4.23
0 6 -8 5.31 3.74
0 -6 8 7.11 3.16
0 6 -7 224.77 12.13
0 -6 7 235.86 11.81
0 6 -6 5.17 3.74
0 -6 6 4.08 2.46
0 6 -5 0.18 2.84
0 -6 5 1.68 1.89
0 6 -4 471.24 15.78
0 -6 4 485.08 15.34
0 6 -3 21.80 4.11
0 -6 3 21.58 3.72
0 6 -2 34.28 4.85
0 -6 2 40.29 4.71
0 -6 1 262.37 10.43
0 -6 1 266.33 11.41
0 -6 0 7.60 2.22
0 -6 0 10.51 2.94
0 6 0 3.22 2.33
0 6 1 7.42 2.75
0 -6 -1 12.20 2.71
0 -6 -2 127.18 7.55
0 6 2 140.73 8.70
0 -6 -3 32.17 4.18
0 6 3 35.24 5.13
0 6 4 11.39 4.48
0 -6 -4 6.72 2.40
0 -6 -5 672.36 18.68
0 6 5 671.58 21.04
0 6 6 50.52 7.46
0 -6 -6 51.93 5.80
0 6 7 8.33 5.90
0 -6 -7 4.99 2.75
0 -6 -8 341.11 15.52
0 6 8 357.91 18.45
0 -6 -9 -0.53 2.91
0 -6 -10 1.14 3.12
0 -6 -11 84.42 9.39
0 -6 -12 -0.95 3.61
0 -6 -13 10.90 5.25
0 -6 -14 34.18 7.76
0 -6 -15 -1.12 4.76
0 -6 -16 -1.02 5.25
0 -6 -17 3.54 6.02
0 7 -19 3.04 6.66
0 7 -18 2.57 6.41
0 7 -17 11.40 7.22
0 7 -16 -3.45 7.07
0 7 -15 -0.54 5.83
0 7 -14 8.11 5.53
0 -7 13 0.49 3.91
0 7 -13 -0.34 4.70
0 -7 12 5.59 3.96
0 7 -12 10.25 5.29
0 -7 11 8.89 4.05
0 7 -11 14.11 5.64
0 7 -10 17.30 5.38
0 -7 10 12.54 4.15
0 -7 9 61.73 7.10
0 7 -9 55.25 7.28
0 7 -8 72.47 7.85
0 -7 8 66.43 6.93
0 7 -7 10.20 4.18
0 -7 7 9.59 3.32
0 -7 6 67.54 6.64
0 7 -6 68.95 7.33
0 7 -5 217.03 12.04
0 -7 5 217.84 11.50
0 -7 4 22.70 4.06
0 7 -4 23.70 5.12
0 7 -3 88.07 7.69
0 -7 3 88.55 7.20
0 7 -2 70.84 6.90
0 -7 2 76.70 6.82
0 -7 1 14.54 3.19
0 7 -1 9.54 3.73
0 -7 1 13.49 3.57
0 -7 0 84.12 6.54
0 7 0 85.27 6.83
0 7 1 -1.55 3.34
0 -7 -1 2.85 2.01
0 -7 -2 13.50 3.05
0 7 2 13.91 4.26
0 7 3 255.59 13.06
0 -7 -3 249.13 11.59
0 -7 -4 9.73 2.90
0 7 4 11.73 4.82
0 7 5 15.65 5.14
0 -7 -5 16.13 3.70
0 7 6 43.08 7.29
0 -7 -6 45.67 5.82
0 7 7 9.83 5.58
0 -7 -7 5.33 2.97
0 -7 -8 21.33 4.85
0 7 8 28.47 7.68
0 -7 -9 133.63 10.91
0 -7 -10 9.57 4.12
0 -7 -11 16.37 5.41
0 -7 -12 68.12 9.18
0 -7 -13 -2.31 4.51
0 -7 -14 12.15 5.75
0 -7 -15 16.26 6.57
0 -7 -16 -2.52 5.94
0 8 -18 -1.59 7.20
0 8 -17 -7.17 7.43
0 8 -16 6.75 6.19
0 8 -15 6.50 5.57
0 8 -14 -0.65 5.06
0 8 -13 26.51 7.43
0 8 -12 7.45 5.14
0 8 -11 19.52 6.09
0 -8 11 12.33 4.87
0 8 -10 4.28 4.67
0 -8 10 4.53 3.55
0 -8 9 7.13 3.80
0 8 -9 7.98 4.33
0 -8 8 4.35 3.38
0 8 -8 3.21 3.90
0 -8 7 1.16 2.79
0 8 -7 2.82 3.92
0 8 -6 112.55 9.64
0 -8 6 111.81 8.90
0 8 -5 8.46 4.47
0 -8 5 7.35 3.12
0 8 -4 40.84 6.28
0 -8 4 38.34 5.45
0 8 -3 2.45 3.71
0 -8 3 1.27 2.49
0 -8 2 57.97 6.42
0 8 -2 56.05 6.90
0 -8 1 18.67 3.78
0 8 -1 22.41 4.92
0 8 -1 19.76 4.14
0 -8 1 21.02 4.20
0 -8 0 0.26 2.05
0 8 0 -1.80 3.59
0 -8 -1 130.66 8.80
0 8 1 144.60 9.82
0 8 2 2.49 3.51
0 -8 -2 3.69 2.53
0 8 3 54.94 7.54
0 -8 -3 55.47 6.08
0 8 4 235.10 13.82
0 -8 -4 215.31 11.84
0 -8 -5 8.70 3.42
0 8 5 7.92 5.10
0 8 6 63.77 8.85
0 -8 -6 65.02 7.22
0 -8 -7 164.43 11.52
0 8 7 169.63 14.00
0 8 8 5.73 6.42
0 -8 -8 0.01 2.94
0 -8 -9 18.75 5.13
0 -8 -10 18.86 5.53
0 -8 -11 15.18 5.19
0 -8 -12 5.88 4.69
0 -8 -13 10.02 5.44
0 -8 -14 -1.67 5.11
0 -8 -15 -3.03 5.20
0 9 -17 1.68 6.98
0 9 -16 -1.41 6.68
0 9 -15 0.58 5.89
0 9 -14 4.00 5.55
0 9 -13 12.21 6.21
0 9 -12 10.93 5.74
0 9 -11 50.33 8.45
0 9 -10 3.98 4.52
0 9 -9 54.17 8.13
0 -9 9 56.58 7.64
0 9 -8 56.60 7.89
0 -9 8 50.06 7.06
0 -9 7 5.06 3.56
0 9 -7 7.45 4.70
0 9 -6 17.56 5.29
0 -9 6 13.88 4.10
0 9 -5 13.88 4.75
0 -9 5 11.71 3.87
0 -9 4 13.37 4.04
0 9 -4 17.34 5.13
0 -9 3 145.21 10.69
0 9 -3 139.86 10.92
0 -9 2 147.09 10.58
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-10 2 -12 -0.78 5.34
-10 2 -13 2.05 5.83
-10 2 -14 -0.60 5.77
-10 2 -15 -1.62 5.45
10 -1 -10 7.00 5.89
10 -1 -9 0.15 4.82
10 -1 -8 1.66 4.72
10 -1 -7 22.56 6.84
10 -1 -6 4.49 4.68
10 -1 -5 10.65 5.06
10 -1 -4 8.39 4.67
10 -1 -3 0.23 3.46
10 -1 -2 6.30 3.86
10 -1 -1 4.31 3.82
10 -1 0 0.62 3.11
10 -1 1 0.90 3.04
10 -1 2 1.18 2.98
10 -1 3 3.64 3.61
-10 1 -3 -5.42 6.73
-10 1 -4 4.51 5.59
-10 1 -5 3.22 5.55
-10 1 -6 -1.18 5.27
-10 1 -7 0.56 5.23
-10 1 -8 2.14 5.24
-10 1 -9 -0.53 4.90
-10 1 -10 35.05 8.03
-10 1 -11 11.75 6.10
-10 1 -12 -2.51 5.12
-10 1 -13 8.91 5.57
-10 1 -14 -2.78 5.59
-10 1 -15 8.55 6.08
10 0 -10 6.05 5.70
10 0 -9 0.47 4.88
10 0 -8 15.98 6.11
10 0 -7 2.11 4.54
10 0 -6 1.16 4.12
10 0 -5 -2.77 4.06
10 0 -4 12.01 4.87
10 0 -3 5.05 4.13
10 0 -2 2.90 3.65
10 0 -1 17.49 4.78
10 0 0 11.07 4.09
-10 0 0 0.10 2.89
10 0 1 -0.47 3.15
10 0 1 4.32 3.22
10 0 2 14.02 3.85
10 0 2 24.45 4.94
10 0 3 18.16 4.13
10 0 3 16.48 4.54
-10 0 -3 24.68 7.34
10 0 4 -6.08 4.65
-10 0 -4 -5.18 5.46
-10 0 -5 -0.42 4.80
-10 0 -6 14.33 5.91
-10 0 -7 -0.55 4.39
-10 0 -8 2.08 4.60
-10 0 -9 11.11 5.38
-10 0 -10 0.78 4.59
-10 0 -11 -0.39 4.57
-10 0 -12 -4.03 5.16
-10 0 -13 0.79 4.62
-10 0 -14 13.06 6.51
-10 0 -15 9.92 5.96
10 1 -10 -0.50 4.96
10 1 -9 0.75 4.35
10 1 -8 1.03 4.19
10 1 -7 2.46 3.86
10 1 -6 34.49 6.77
10 1 -5 39.54 7.04
10 1 -4 9.63 4.14
10 1 -3 1.36 3.16
10 1 -2 7.88 3.49
10 1 -1 -4.04 2.87
10 1 -1 0.19 2.67
-10 -1 1 0.04 3.00
10 1 0 -1.99 2.64
10 1 0 1.80 2.89
-10 -1 0 -0.05 2.88
10 1 1 27.12 4.60
10 1 1 27.81 5.14
10 1 2 -1.10 3.20
-10 -1 -2 0.80 2.76
10 1 2 0.38 2.62
10 1 3 7.07 3.37
-10 -1 -3 6.44 5.00
10 1 3 1.48 3.28
-10 -1 -4 1.66 4.47
10 1 4 -5.28 4.24
-10 -1 -5 -0.32 3.98
10 1 5 -3.74 3.91
-10 -1 -6 7.46 4.63
10 1 6 -0.70 4.36
-10 -1 -7 17.74 5.64
10 1 7 10.69 3.98
10 1 8 -3.77 5.00
-10 -1 -8 4.41 4.44
-10 -1 -9 1.22 3.85
-10 -1 -10 4.94 4.40
-10 -1 -11 3.17 4.34
-10 -1 -12 2.06 4.01
-10 -1 -13 6.61 5.01
-10 -1 -14 1.65 4.46
-10 -1 -15 9.22 5.67
10 2 -10 -1.34 4.10
10 2 -9 -1.79 4.18
10 2 -8 -1.55 3.76
10 2 -7 1.38 3.37
10 2 -6 19.80 5.46
10 2 -5 5.44 4.18
10 2 -4 6.11 3.79
10 2 -3 2.97 2.92
10 2 -2 1.48 2.52
10 2 -2 7.22 3.07
-10 -2 2 -0.17 3.20
10 2 -1 9.65 3.32
10 2 -1 2.89 2.73
-10 -2 1 -0.12 3.12
10 2 0 25.89 4.46
10 2 0 22.10 4.38
10 2 1 15.64 3.95
10 2 1 13.46 4.02
10 2 2 40.21 5.51
10 2 2 38.16 5.30
10 2 3 37.27 5.46
10 2 3 36.54 5.22
-10 -2 -3 34.79 6.56
-10 -2 -4 -2.77 3.05
10 2 4 1.18 2.85
-10 -2 -4 -0.67 4.00
10 2 5 20.65 4.70
-10 -2 -5 24.24 5.56
10 2 6 19.78 4.67
-10 -2 -6 22.68 5.26
-10 -2 -7 1.75 3.53
10 2 7 -4.14 4.21
-10 -2 -8 21.92 5.17
10 2 8 17.20 4.65
-10 -2 -9 17.99 5.01
10 2 9 9.54 3.98
-10 -2 -10 3.63 4.00
10 2 10 -10.05 4.94
-10 -2 -11 9.84 4.44
10 2 11 3.71 4.83
-10 -2 -12 20.19 5.76
-10 -2 -13 14.43 5.12
-10 -2 -14 8.33 5.10
10 3 -10 0.05 3.63
10 3 -9 0.68 3.51
10 3 -8 -0.31 3.01
10 3 -7 -1.27 2.92
10 3 -6 0.03 2.62
10 3 -5 -1.37 2.52
10 3 -4 6.26 3.72
10 3 -3 -3.76 3.40
-10 -3 3 3.28 4.70
-10 -3 2 -3.60 4.72
10 3 -2 1.18 2.51
-10 -3 1 -3.20 4.06
10 3 -1 2.00 2.48
10 3 0 30.95 4.71
-10 -3 0 -0.55 2.83
10 3 1 75.30 6.96
10 3 1 71.59 6.69
-10 -3 -2 1.10 2.69
10 3 2 -0.44 2.06
-10 -3 -3 15.28 4.30
10 3 3 23.73 4.90
10 3 4 41.48 5.91
-10 -3 -4 37.01 5.51
-10 -3 -4 39.94 6.02
10 3 5 13.78 4.30
-10 -3 -5 9.93 3.89
-10 -3 -5 6.96 3.43
-10 -3 -6 -0.68 2.93
-10 -3 -6 -1.33 2.98
10 3 6 0.37 3.39
-10 -3 -7 22.82 4.65
10 3 7 21.58 4.99
10 3 8 -0.40 3.56
-10 -3 -8 -0.37 3.26
10 3 9 13.90 4.65
-10 -3 -9 12.75 4.10
-10 -3 -10 1.62 3.24
10 3 10 -7.31 5.51
-10 -3 -11 1.72 3.56
10 3 11 -5.58 5.04
-10 -3 -12 4.02 4.27
10 3 12 -4.83 5.64
10 3 13 0.33 5.65
10 4 -9 -0.53 3.26
10 4 -8 0.16 2.99
10 4 -7 -0.51 2.75
10 4 -6 -0.48 2.39
-10 -4 5 14.10 6.80
10 4 -5 -0.66 2.22
-10 -4 4 11.58 6.10
10 4 -4 0.08 1.99
-10 -4 3 19.06 6.65
10 4 -3 16.11 3.80
-10 -4 2 7.93 4.74
10 4 -2 7.76 2.98
10 4 -1 30.79 4.62
-10 -4 1 30.89 6.75
-10 -4 0 12.51 5.03
10 4 0 5.46 2.60
-10 -4 -1 3.82 4.05
10 4 1 1.30 2.09
-10 -4 -2 6.56 3.53
10 4 2 8.41 2.63
-10 -4 -2 7.62 3.47
-10 -4 -3 8.22 3.81
-10 -4 -3 6.08 3.22
-10 -4 -4 19.59 4.83
-10 -4 -4 16.71 3.84
-10 -4 -5 9.55 4.01
-10 -4 -5 6.92 3.17
10 4 5 14.43 4.37
-10 -4 -6 -0.29 3.34
-10 -4 -6 0.91 2.48
10 4 6 8.10 4.27
10 4 7 26.25 5.47
-10 -4 -7 18.62 4.02
-10 -4 -7 23.01 4.98
-10 -4 -8 19.95 4.83
10 4 8 21.75 5.28
10 4 8 17.76 4.09
10 4 9 1.89 3.59
10 4 10 -1.70 4.44
10 4 11 17.18 5.28
10 4 12 22.07 6.24
10 4 13 -6.15 5.51
10 4 14 -4.36 5.90
10 5 -8 0.60 2.83
-10 -5 7 3.38 5.46
10 5 -7 -0.33 2.57
-10 -5 6 12.48 6.31
10 5 -6 -0.18 2.45
-10 -5 5 0.99 5.04
10 5 -5 -0.54 2.33
-10 -5 4 3.94 5.27
10 5 -4 0.22 1.91
-10 -5 3 7.72 5.19
10 5 -3 1.75 2.05
-10 -5 2 17.76 5.98
10 5 -2 12.85 3.20
-10 -5 1 3.66 4.17
-10 -5 0 24.66 6.35
-10 -5 -1 11.96 4.74
-10 -5 -2 -3.95 4.19
-10 -5 -3 5.54 3.68
-10 -5 -4 6.59 3.79
-10 -5 -5 7.80 4.17
-10 -5 -6 18.85 4.98
10 5 6 35.09 6.09
10 5 7 12.78 5.06
-10 -5 -7 0.79 3.04
10 5 8 10.24 4.51
-10 -5 -8 6.12 3.95
10 5 9 7.76 4.69
10 5 9 3.10 3.28
10 5 10 -1.04 3.06
10 5 10 1.69 3.96
10 5 11 -3.34 4.21
10 5 12 -2.44 4.12
10 5 13 -6.69 5.85
10 5 14 -5.37 6.08
10 5 15 4.11 5.30
-10 -6 13 -4.57 7.99
-10 -6 12 3.76 6.89
-10 -6 11 1.19 6.25
-10 -6 10 -2.03 6.72
-10 -6 9 5.52 6.59
-10 -6 8 9.79 6.97
-10 -6 7 0.41 5.44
-10 -6 6 4.55 5.42
-10 -6 5 5.66 5.09
-10 -6 4 9.46 5.26
-10 -6 3 10.96 5.94
-10 -6 2 3.99 4.60
-10 -6 1 6.32 4.71
-10 -6 0 -0.70 4.30
-10 -6 -1 0.24 4.12
-10 -6 -2 3.88 3.99
-10 -6 -3 1.75 3.62
-10 -6 -4 2.60 3.75
-10 -6 -5 36.54 7.01
-10 -6 -6 -0.26 3.55
10 6 7 16.30 5.19
-10 -6 -7 6.22 4.21
10 6 8 32.14 6.09
-10 -6 -8 29.71 6.38
10 6 9 -1.05 4.10
10 6 9 9.35 4.64
10 6 10 7.14 4.54
10 6 10 1.34 3.55
10 6 11 21.99 5.60
10 6 11 20.85 5.98
10 6 12 -0.92 4.18
10 6 13 4.35 4.53
10 6 14 0.04 5.26
10 6 15 -12.36 6.99
10 6 16 -3.25 6.16
-10 -7 13 2.01 7.12
-10 -7 12 -1.18 6.81
-10 -7 11 -5.25 7.78
-10 -7 10 0.55 5.86
-10 -7 9 3.98 6.20
-10 -7 8 2.82 5.62
-10 -7 7 7.63 6.78
-10 -7 6 5.01 5.74
-10 -7 5 21.68 7.35
-10 -7 4 1.62 4.34
-10 -7 3 5.18 5.15
-10 -7 2 5.46 5.01
-10 -7 1 19.91 6.47
-10 -7 0 43.37 8.04
-10 -7 -1 16.24 5.61
-10 -7 -2 1.38 4.12
-10 -7 -3 5.51 4.37
-10 -7 -4 45.14 8.01
-10 -7 -5 1.28 3.86
-10 -7 -6 6.64 4.63
-10 -7 -7 5.10 4.47
-10 -7 -8 19.88 5.98
10 7 9 29.68 6.50
10 7 9 11.18 4.54
10 7 10 7.53 4.84
10 7 10 20.80 5.95
10 7 11 11.65 5.16
10 7 11 0.18 4.44
10 7 12 16.24 6.16
10 7 12 14.64 5.62
10 7 13 -1.79 4.18
10 7 14 0.67 4.10
10 7 15 -5.78 5.24
10 7 16 -9.41 5.95
-10 -8 13 5.18 8.61
-10 -8 12 -1.87 7.73
-10 -8 11 0.74 6.57
-10 -8 10 19.66 8.63
-10 -8 9 1.78 6.38
-10 -8 8 0.52 5.90
-10 -8 7 7.38 5.86
-10 -8 6 3.46 5.47
-10 -8 5 -1.03 5.36
-10 -8 4 15.41 6.93
-10 -8 3 1.93 4.68
-10 -8 2 1.98 4.52
-10 -8 1 19.70 6.42
-10 -8 0 2.23 4.20
-10 -8 -1 4.29 4.53
-10 -8 -2 70.66 10.25
-10 -8 -3 -0.55 4.27
-10 -8 -4 10.08 5.41
-10 -8 -5 31.12 7.12
-10 -8 -6 2.63 4.49
-10 -8 -7 36.98 7.83
-10 -8 -8 23.67 6.88
10 8 9 0.06 4.37
10 8 10 24.44 6.30
10 8 10 14.93 5.33
10 8 11 3.64 4.55
10 8 11 11.10 4.91
10 8 12 3.28 3.95
10 8 12 6.69 5.70
10 8 13 6.89 5.46
10 8 13 3.98 4.31
10 8 14 -6.72 5.39
10 8 15 -4.12 5.55
10 8 16 -5.85 5.11
-10 -9 12 2.79 7.24
-10 -9 11 -2.54 6.98
-10 -9 10 2.18 6.69
-10 -9 9 10.44 7.54
-10 -9 8 3.69 6.50
-10 -9 7 -4.29 6.32
-10 -9 6 9.24 6.86
-10 -9 5 -0.90 5.70
-10 -9 4 1.97 4.93
-10 -9 3 15.28 6.95
-10 -9 2 1.72 4.48
-10 -9 1 -0.64 4.36
-10 -9 0 3.15 5.01
-10 -9 -1 2.86 4.73
-10 -9 -2 1.42 4.37
-10 -9 -3 4.24 4.38
-10 -9 -4 1.18 4.21
-10 -9 -5 5.21 4.85
-10 -9 -6 22.93 6.65
-10 -9 -7 0.54 4.60
-10 -9 -8 1.09 4.23
10 9 9 8.12 5.66
10 9 10 6.79 4.94
10 9 10 -3.25 5.30
10 9 11 -1.90 5.43
10 9 11 15.25 5.78
10 9 12 9.55 5.79
10 9 12 17.27 5.70
10 9 13 3.43 3.86
10 9 13 2.88 5.66
10 9 14 2.37 4.91
10 9 15 -2.89 5.18
-10 -10 11 8.40 8.77
-10 -10 10 1.36 6.56
-10 -10 9 -3.27 7.09
-10 -10 8 17.84 8.68
-10 -10 7 3.18 5.89
-10 -10 6 1.72 6.16
-10 -10 5 4.80 6.03
-10 -10 4 1.29 5.04
-10 -10 3 4.15 5.50
-10 -10 2 4.60 5.35
-10 -10 1 2.42 4.76
-10 -10 0 2.32 4.57
-10 -10 -1 9.93 6.03
-10 -10 -2 1.88 4.73
-10 -10 -3 0.12 4.79
-10 -10 -4 11.40 5.78
-10 -10 -5 -0.86 5.08
-10 -10 -6 10.86 6.23
-10 -10 -7 16.18 6.61
-10 -10 -8 3.62 5.32
10 10 8 -0.60 5.11
10 10 9 0.67 5.50
10 10 10 6.38 5.89
10 10 11 19.29 6.28
10 10 11 -0.49 5.73
10 10 12 23.70 6.37
10 10 12 11.04 6.86
10 10 13 13.67 7.00
10 10 13 19.64 6.33
10 10 14 -0.01 4.71
-10 -11 11 8.86 9.12
-10 -11 10 3.30 6.70
-10 -11 9 0.82 6.45
-10 -11 8 3.07 7.06
-10 -11 7 -1.32 5.68
-10 -11 6 -4.37 6.43
-10 -11 5 4.24 6.32
-10 -11 4 5.58 5.85
-10 -11 3 0.06 5.16
-10 -11 2 -1.34 5.57
-10 -11 1 8.65 5.92
-10 -11 0 -0.91 5.48
-10 -11 -1 0.02 5.42
-10 -11 -2 19.79 7.18
-10 -11 -3 6.06 5.83
-10 -11 -4 6.13 5.28
-10 -11 -5 5.67 5.89
-10 -11 -6 -2.75 5.66
-10 -11 -7 0.57 5.17
10 11 8 11.86 6.60
10 11 9 -0.16 6.41
10 11 10 3.52 6.02
10 11 11 3.91 6.53
10 11 12 2.30 5.85
10 11 12 15.93 6.13
10 11 13 9.61 5.56
-10 -12 10 2.65 6.81
-10 -12 9 7.59 7.86
-10 -12 8 4.13 7.13
-10 -12 7 -1.57 6.33
-10 -12 6 8.74 7.14
-10 -12 5 -0.77 6.26
-10 -12 4 3.98 6.31
-10 -12 3 8.60 6.94
-10 -12 2 5.69 6.36
-10 -12 1 8.07 6.50
-10 -12 0 12.13 6.76
-10 -12 -1 5.60 6.28
-10 -12 -2 8.01 6.29
-10 -12 -3 4.71 6.08
-10 -12 -4 -2.07 5.75
-10 -12 -5 -0.83 5.15
-10 -12 -6 1.60 5.35
-10 -12 -7 5.31 5.97
10 12 7 -1.99 6.93
10 12 8 -4.00 5.99
10 12 9 4.20 6.14
10 12 10 12.93 7.80
10 12 11 -2.01 5.76
10 12 12 5.48 7.43
10 12 12 14.04 5.56
-10 -13 8 -0.25 7.42
-10 -13 7 -1.27 6.78
-10 -13 6 -0.58 6.92
-10 -13 5 6.69 7.62
-10 -13 4 2.19 6.60
-10 -13 3 8.14 7.58
-10 -13 2 7.59 6.25
-10 -13 1 -1.12 6.08
-10 -13 0 7.78 6.44
-10 -13 -1 8.43 6.82
-10 -13 -2 2.20 5.80
-10 -13 -3 15.15 7.16
-10 -13 -4 0.70 5.81
-10 -13 -5 8.70 6.97
-10 -13 -6 17.78 7.81
10 13 7 -0.60 6.34
10 13 8 -1.03 7.07
10 13 9 10.41 7.18
10 13 10 1.96 6.89
10 13 11 1.63 6.33
-10 -14 7 4.09 7.94
-10 -14 6 -6.82 8.48
-10 -14 5 15.35 9.13
-10 -14 4 -0.43 7.21
-10 -14 3 1.70 6.81
-10 -14 2 10.66 8.33
-10 -14 1 -1.28 6.14
-10 -14 0 4.20 7.06
-10 -14 -1 4.08 6.72
-10 -14 -2 0.38 5.84
-10 -14 -3 1.00 5.89
-10 -14 -4 9.55 6.86
-10 -14 -5 -0.77 6.20
-10 -14 -6 1.63 6.51
10 14 6 -2.29 6.72
10 14 7 0.89 7.55
10 14 8 -6.51 7.98
10 14 9 -3.27 6.73
10 14 10 4.29 6.88
-10 -15 4 -1.21 7.02
-10 -15 3 2.73 7.72
-10 -15 2 -5.12 7.47
-10 -15 1 18.90 9.28
-10 -15 0 0.24 6.34
-10 -15 -1 2.48 7.16
-10 -15 -2 2.52 6.44
-10 -15 -3 3.00 6.51
-10 -15 -4 5.39 7.63
-10 -15 -5 6.44 7.42
10 15 5 4.63 7.62
10 15 6 -7.77 8.67
10 15 7 -4.66 8.04
10 15 8 -1.39 7.50
-10 -16 1 -1.09 7.24
-10 -16 0 -0.15 7.42
-10 -16 -1 1.76 7.54
-10 -16 -2 2.91 7.43
-10 -16 -3 3.07 7.92
-10 -16 -4 0.28 7.69
10 16 4 -8.16 8.98
11 -6 1 0.85 5.46
-11 6 -1 -9.94 11.46
-11 6 -2 -1.01 8.94
-11 6 -3 0.48 9.49
-11 6 -4 2.38 9.01
-11 6 -5 2.58 8.88
-11 6 -6 4.80 9.14
-11 6 -7 5.87 8.72
11 -5 -3 2.91 5.09
11 -5 -2 0.44 4.74
11 -5 -1 0.41 5.27
11 -5 0 1.86 4.42
11 -5 1 -1.04 4.74
11 -5 2 2.98 5.25
-11 5 -2 -0.32 9.27
-11 5 -3 -0.78 8.49
-11 5 -4 -4.63 8.91
-11 5 -5 -2.02 8.15
-11 5 -6 -0.26 8.44
-11 5 -7 1.79 7.50
-11 5 -8 -2.90 7.34
-11 5 -9 2.23 8.30
-11 5 -10 2.75 7.62
11 -4 -4 -2.24 5.60
11 -4 -3 -0.16 4.81
11 -4 -2 -1.28 4.37
11 -4 -1 1.37 4.65
11 -4 0 5.77 5.08
11 -4 1 1.26 4.25
11 -4 2 0.70 4.34
-11 4 -2 -5.70 9.16
-11 4 -3 4.56 7.60
-11 4 -4 3.85 7.78
-11 4 -5 0.11 7.68
-11 4 -6 -0.43 7.23
-11 4 -7 8.66 8.08
-11 4 -8 3.44 7.09
-11 4 -9 7.53 8.42
-11 4 -10 -0.04 7.18
-11 4 -11 0.99 7.31
11 -3 -6 5.37 5.99
11 -3 -5 -0.75 5.24
11 -3 -4 4.79 5.40
11 -3 -3 -1.24 4.56
11 -3 -2 4.52 4.71
11 -3 -1 8.09 5.41
11 -3 0 -0.74 4.25
11 -3 1 2.03 4.04
11 -3 2 5.56 4.27
-11 3 -3 -2.43 8.25
-11 3 -4 3.05 7.36
-11 3 -5 9.30 7.85
-11 3 -6 -0.10 6.58
-11 3 -7 0.06 6.74
-11 3 -8 9.54 7.33
-11 3 -9 -3.58 6.50
-11 3 -10 1.32 6.94
-11 3 -11 -1.28 6.53
-11 3 -12 5.97 6.99
11 -2 -7 3.44 5.79
11 -2 -6 3.32 5.01
11 -2 -5 0.17 4.27
11 -2 -4 -2.17 4.29
11 -2 -3 8.47 5.30
11 -2 -2 7.60 4.92
11 -2 -1 2.44 3.81
11 -2 0 0.70 3.91
11 -2 1 -1.48 4.04
11 -2 2 1.07 3.55
11 -2 3 20.86 6.01
-11 2 -3 31.14 10.18
-11 2 -4 5.87 6.87
-11 2 -5 1.25 6.44
-11 2 -6 2.82 6.29
-11 2 -7 -1.44 5.87
-11 2 -8 8.50 6.86
-11 2 -9 13.21 7.41
-11 2 -10 6.02 6.86
-11 2 -11 4.19 6.87
-11 2 -12 6.79 6.29
-11 2 -13 3.47 6.38
11 -1 -7 4.58 5.25
11 -1 -6 -1.83 4.76
11 -1 -5 0.62 4.30
11 -1 -4 -1.53 4.42
11 -1 -3 4.57 4.58
11 -1 -2 13.35 5.53
11 -1 -1 1.24 3.95
11 -1 0 3.55 3.88
11 -1 1 -1.40 3.77
11 -1 2 -1.76 3.56
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-12 -7 -1 -3.38 5.71
-12 -7 -2 -0.99 4.55
-12 -7 -3 3.01 5.07
-12 -7 -4 4.47 5.47
-12 -7 -5 7.31 5.78
-12 -7 -6 6.06 4.75
12 7 7 16.49 5.36
-12 -7 -7 8.20 5.29
12 7 8 11.48 5.41
-12 -7 -8 2.82 4.52
12 7 9 8.76 4.75
12 7 10 2.21 4.93
12 7 11 5.65 4.58
12 7 12 -3.68 5.42
12 7 13 -1.79 4.41
12 7 14 -9.94 6.51
12 7 15 -8.92 7.03
12 7 16 -2.74 5.38
-12 -8 9 -3.26 7.57
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-12 -8 3 5.77 6.46
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-12 -8 -1 12.77 6.42
-12 -8 -2 81.86 11.96
-12 -8 -3 41.07 9.05
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12 8 8 26.17 6.60
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12 8 9 16.63 5.37
12 8 10 11.83 5.79
12 8 11 2.71 4.38
12 8 12 3.09 4.54
12 8 13 -5.74 5.70
12 8 14 -4.68 6.13
12 8 15 -7.35 5.66
-12 -9 9 4.38 8.04
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-12 -9 -6 6.94 5.73
-12 -9 -7 -1.02 4.90
-12 -9 -8 7.25 6.07
12 9 9 29.95 7.11
12 9 9 7.65 5.61
12 9 10 9.19 4.79
12 9 11 5.39 5.31
12 9 12 13.72 6.31
12 9 13 6.89 5.43
12 9 14 -4.77 4.93
-12 -10 9 5.08 8.14
-12 -10 8 0.65 7.40
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-12 -10 6 1.36 6.76
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12 10 13 -0.70 5.02
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-12 -11 -4 1.48 5.51
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-12 -11 -6 4.25 6.34
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-12 -11 -8 2.60 6.15
12 11 9 -3.47 5.74
12 11 10 14.45 5.52
12 11 11 11.07 5.61
12 11 12 13.23 6.09
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12 12 8 -6.11 6.96
12 12 9 -3.33 6.31
12 12 11 20.38 7.12
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12 13 8 -3.17 5.97
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13 2 5 -3.65 4.76
13 2 6 -3.90 4.86
13 2 7 -7.33 5.50
13 3 3 -6.15 4.58
13 3 4 -4.41 4.29
13 3 5 -5.88 4.82
13 3 6 -7.21 5.49
13 3 7 -3.54 5.22
13 3 8 -6.12 5.77
13 3 9 -4.85 6.01
13 3 10 -7.91 6.52
13 3 11 -3.48 4.72
13 4 2 5.19 4.03
13 4 3 8.55 4.57
13 4 4 0.96 3.61
13 4 5 -0.65 3.44
13 4 6 0.65 4.32
13 4 7 -2.07 4.21
13 4 8 -3.09 5.28
13 4 9 -6.60 6.04
13 4 10 -3.53 5.27
13 4 11 -7.34 5.63
13 4 12 -2.36 4.46
13 4 13 -6.18 5.52
-13 -5 5 15.80 9.03
-13 -5 4 -3.76 6.43
-13 -5 3 0.13 5.11
-13 -5 2 0.08 5.16
-13 -5 1 -0.29 4.76
-13 -5 0 0.26 4.48
13 5 1 17.18 5.14
13 5 2 12.77 4.70
13 5 3 8.26 4.66
13 5 4 12.82 5.15
13 5 5 8.20 4.99
13 5 6 1.38 3.59
13 5 7 2.13 4.38
13 5 8 -2.66 4.83
13 5 9 -3.78 5.04
13 5 10 -1.11 5.50
13 5 11 -6.60 6.17
13 5 12 -9.04 6.70
13 5 13 -8.21 6.73
13 5 14 -5.84 6.30
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13 6 2 13.33 4.75
13 6 3 14.24 5.31
13 6 4 5.35 4.46
13 6 5 9.60 4.69
13 6 6 10.37 5.15
13 6 7 9.81 5.42
13 6 8 5.78 4.79
13 6 9 5.62 4.88
13 6 10 -5.53 4.82
13 6 11 -3.16 4.43
13 6 12 -0.47 4.92
13 6 13 -3.04 6.20
13 6 14 -16.06 7.15
13 6 15 -7.06 6.15
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-13 -7 -4 1.97 4.75
13 7 5 14.25 5.42
13 7 6 8.15 4.82
13 7 7 7.46 5.12
13 7 8 4.78 4.76
13 7 9 3.58 5.08
13 7 10 0.89 4.48
13 7 11 -1.90 4.19
13 7 12 -4.56 5.50
13 7 13 -9.22 6.38
13 7 14 -6.63 5.30
13 7 15 -10.92 7.41
-13 -8 7 -0.28 7.10
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-13 -8 5 2.78 7.05
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-13 -8 -5 -4.51 5.44
13 8 7 4.38 4.41
13 8 8 14.94 5.82
13 8 9 10.84 5.94
13 8 10 9.68 5.54
13 8 11 4.24 4.64
13 8 12 0.72 4.97
13 8 13 -4.98 4.99
13 8 14 -2.10 5.82
-13 -9 7 -0.26 7.37
-13 -9 6 -1.28 7.21
-13 -9 5 5.35 7.81
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-13 -9 1 -2.54 6.57
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-13 -9 -1 3.85 5.89
-13 -9 -2 1.72 5.63
-13 -9 -3 12.00 7.22
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-13 -9 -6 -3.22 5.77
13 9 8 16.89 6.57
13 9 9 10.84 5.52
13 9 10 7.02 5.38
13 9 11 7.48 5.61
13 9 12 3.16 5.00
13 9 13 1.16 4.89
13 9 14 -7.16 6.37
-13 -10 6 1.31 7.32
-13 -10 5 -0.45 6.46
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-13 -10 3 1.34 6.01
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-13 -10 1 11.01 7.51
-13 -10 0 1.34 6.18
-13 -10 -1 2.00 6.75
-13 -10 -2 18.15 8.33
-13 -10 -3 4.92 6.38
-13 -10 -4 4.70 6.26
-13 -10 -5 2.69 5.73
-13 -10 -6 1.10 5.49
-13 -10 -7 5.65 6.50
13 10 9 23.88 7.26
13 10 10 7.48 4.62
13 10 11 15.71 6.85
13 10 12 4.55 5.18
13 10 13 -0.08 4.86
-13 -11 6 0.40 7.63
-13 -11 5 -3.12 6.86
-13 -11 4 -1.04 6.78
-13 -11 3 5.93 7.19
-13 -11 2 3.96 6.59
-13 -11 1 0.89 7.21
-13 -11 0 0.61 6.33
-13 -11 -1 0.16 6.09
-13 -11 -2 -1.97 6.31
-13 -11 -3 -2.30 6.73
-13 -11 -4 -2.55 6.75
-13 -11 -5 0.09 5.93
-13 -11 -6 4.96 6.72
-13 -11 -7 4.19 6.68
13 11 10 13.46 5.91
13 11 11 10.10 6.15
13 11 12 6.20 6.09
-13 -12 5 -4.55 8.29
-13 -12 4 0.65 6.72
-13 -12 3 0.81 6.91
-13 -12 2 0.95 6.72
-13 -12 1 1.06 6.77
-13 -12 0 3.17 6.80
-13 -12 -1 0.42 6.88
-13 -12 -2 3.29 6.95
-13 -12 -3 3.95 7.06
-13 -12 -4 0.41 6.73
-13 -12 -5 3.19 6.68
-13 -12 -6 -0.43 6.70
13 12 10 20.37 7.30
-13 -13 3 -2.21 7.44
-13 -13 2 2.38 7.63
-13 -13 1 4.27 7.79
-13 -13 0 -0.25 6.74
-13 -13 -1 1.30 7.69
-13 -13 -2 -0.36 7.12
-13 -13 -3 0.84 6.65
-13 -13 -4 6.24 7.69
-13 -13 -5 1.65 6.77
-13 -14 -1 -2.30 7.69
-13 -14 -2 4.96 7.67
14 3 7 -2.00 4.96
14 3 8 -5.77 4.82
14 3 9 -8.99 6.43
14 4 5 -3.64 4.48
14 4 6 -5.10 4.74
14 4 7 -3.42 5.10
14 4 8 -10.16 6.42
14 4 9 -8.05 5.55
14 4 10 -9.06 6.53
14 4 11 -7.98 6.78
14 4 12 -4.13 4.81
14 5 4 3.83 4.31
14 5 5 3.38 3.68
14 5 6 0.93 4.30
14 5 7 2.05 3.96
14 5 8 -6.18 5.72
14 5 9 -6.14 5.15
14 5 10 -3.94 5.45
14 5 11 -10.36 6.93
14 5 12 -13.98 7.50
14 5 13 -12.13 7.76
14 6 3 5.22 4.58
14 6 4 2.44 4.03
14 6 5 2.61 4.55
14 6 6 8.86 4.98
14 6 7 -0.36 3.77
14 6 8 1.40 4.70
14 6 9 -0.01 5.04
14 6 10 -3.35 5.48
14 6 11 -0.28 5.63
14 6 12 1.14 5.20
14 6 13 -15.11 7.28
14 7 2 15.12 5.76
14 7 3 14.85 5.66
14 7 4 12.73 5.29
14 7 5 9.84 5.25
14 7 6 7.46 5.37
14 7 7 6.04 5.10
14 7 8 -0.01 3.96
14 7 9 0.45 3.95
14 7 10 -0.54 4.19
14 7 11 3.04 4.66
14 7 12 -6.95 6.28
14 7 13 -13.05 7.52
14 8 5 16.90 6.11
14 8 6 8.94 5.04
14 8 7 4.43 4.44
14 8 8 8.74 4.96
14 8 9 1.97 4.39
14 8 10 0.64 4.40
14 8 11 -3.50 5.34
14 8 12 -2.23 5.81
14 8 13 -1.77 5.12
-14 -9 2 3.63 7.28
-14 -9 1 -8.77 7.85
-14 -9 0 -5.10 7.14
-14 -9 -1 -4.27 6.89
14 9 6 17.52 6.55
14 9 7 15.06 6.15
14 9 8 10.11 5.88
14 9 9 9.83 5.93
14 9 10 8.02 6.12
14 9 11 4.68 5.09
14 9 12 -2.76 5.14
-14 -10 2 1.75 7.18
-14 -10 1 1.26 7.28
-14 -10 0 -0.83 6.62
-14 -10 -1 10.13 7.78
-14 -10 -2 12.86 7.91
14 10 8 14.14 5.98
14 10 9 13.32 5.69
14 10 10 8.54 6.09
14 10 11 5.42 5.70
-14 -11 1 1.17 7.12
-14 -11 0 3.21 7.52
-14 -11 -1 -3.45 7.95
-14 -11 -2 -1.16 6.58
14 11 9 13.01 5.83
14 11 10 10.89 6.45
15 7 7 -0.86 4.88
15 7 8 1.61 4.71
15 7 9 -2.21 4.32
15 8 6 8.84 5.95
15 8 7 5.70 5.56
15 8 8 8.64 5.17
15 8 9 -2.13 4.81
15 9 5 6.14 4.62
15 9 6 15.43 6.46
15 9 7 17.15 6.91
15 9 8 10.87 6.36
15 9 9 6.63 5.42
15 10 6 10.12 5.12
15 10 7 12.86 6.10
0 0 0 0.00 0.00
TITL 30 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 10.359121 11.008579 13.960332 89.5248 78.0442 66.9468
ZERR 6.00 0.000969 0.000862 0.001423 0.0073 0.0083 0.0082
LATT 1
SFAC C H N O
UNIT 66.00 60.00 6.00 6.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 27101
_shelx_res_file
;
TITL
30.res
created by SHELXL-2018/3 at 11:03:10 on 23-Jul-2024
CELL 0.71073 10.3591 11.0086 13.9603 89.525 78.044 66.947
ZERR 2 0.001 0.0009 0.0014 0.007 0.008 0.008
LATT 1
SFAC C H Cu N O
UNIT 60 40 3 8 20
DFIX 0.9572 H30b O30 O30 H30a
DANG 1.514 H30b H30a
SADI Cu2 O6 Cu2 O4
L.S. 99
PLAN 1
SIZE 0.2 0.19 0.18
TEMP 19.85
CONF
BIND Cu2 O6
BIND Cu1 O43
MORE -1
BOND $H
ABIN
fmap 2
acta
SHEL 999 0.84
OMIT 0 0 2
OMIT -1 0 1
OMIT 0 1 1
OMIT -6 -5 5
OMIT -6 -5 6
OMIT -7 -6 10
OMIT -8 -5 9
OMIT -7 -5 7
OMIT -8 -5 6
OMIT 1 1 1
OMIT -8 -4 7
REM
REM
REM
WGHT 0.200000
FVAR 0.37627
CU2 3 0.545179 0.226684 -0.169878 11.00000 0.04724 0.02460 =
0.02939 -0.00486 -0.00776 -0.00927
CU1 3 0.000000 0.500000 0.500000 10.50000 0.14548 0.05589 =
0.05859 -0.02563 0.04621 -0.06378
N3 4 0.395814 0.416886 -0.155110 11.00000 0.04667 0.02923 =
0.02531 -0.00490 -0.00930 -0.00612
O4 5 0.561424 0.174432 -0.306399 11.00000 0.06718 0.03613 =
0.03329 -0.00658 -0.00744 -0.02116
O5 5 0.080632 0.880350 -0.014166 11.00000 0.05335 0.03021 =
0.05151 -0.00311 -0.00200 -0.00227
O6 5 0.404402 0.096573 -0.234377 11.00000 0.07475 0.08217 =
0.02776 -0.00213 -0.00161 -0.04521
N8 4 0.498803 0.264071 -0.029158 11.00000 0.03631 0.02881 =
0.03052 0.00096 -0.00724 -0.00915
C9 1 0.351542 0.475986 -0.063508 11.00000 0.03240 0.03382 =
0.02419 0.00185 -0.00493 -0.01501
C10 1 0.493313 0.054348 -0.408882 11.00000 0.04884 0.03403 =
0.02544 0.00076 -0.00750 -0.01380
C11 1 0.221123 0.684829 -0.118950 11.00000 0.03438 0.02783 =
0.03938 -0.00357 -0.00789 -0.00660
N12 4 0.669224 0.046932 -0.130314 11.00000 0.03525 0.02900 =
0.04580 -0.00409 -0.00536 -0.01146
O13 5 0.733621 0.292944 -0.218570 11.00000 0.06931 0.05183 =
0.09297 -0.00605 -0.00282 -0.02702
AFIX 7
H13A 2 0.746681 0.301912 -0.279944 11.00000 -1.50000
H13B 2 0.811566 0.231473 -0.211644 11.00000 -1.50000
AFIX 0
C14 1 0.260070 0.623034 -0.211730 11.00000 0.05405 0.03355 =
0.03556 0.00324 -0.01186 -0.00850
AFIX 43
H14 2 0.226797 0.670575 -0.263236 11.00000 -1.20000
AFIX 0
C15 1 0.366057 0.408563 0.112881 11.00000 0.04280 0.03410 =
0.03004 -0.00444 -0.00339 -0.01440
AFIX 43
H15 2 0.301127 0.492017 0.141236 11.00000 -1.20000
AFIX 0
C16 1 0.264597 0.608234 -0.042823 11.00000 0.03583 0.02984 =
0.03151 -0.00445 -0.00278 -0.01193
AFIX 43
H16 2 0.235157 0.646081 0.021445 11.00000 -1.20000
AFIX 0
C17 1 0.481193 0.112149 -0.308685 11.00000 0.04857 0.03359 =
0.03122 0.00048 -0.01667 -0.01218
C18 1 0.134272 0.834056 -0.102278 11.00000 0.03371 0.03153 =
0.05215 0.00236 -0.00705 -0.01152
C19 1 0.654229 0.039432 -0.032445 11.00000 0.03172 0.03183 =
0.04364 0.00559 -0.01305 -0.01511
C20 1 0.813275 -0.188080 -0.053505 11.00000 0.03493 0.03530 =
0.09370 0.01613 -0.02500 -0.01438
C21 1 0.556726 0.164485 0.027761 11.00000 0.03403 0.03028 =
0.04497 0.00572 -0.00939 -0.01373
O22 5 0.888136 -0.310784 0.080148 11.00000 0.14839 0.09146 =
0.15311 0.07748 -0.03836 -0.01617
O23 5 0.002556 0.325378 0.531527 11.00000 0.18374 0.06385 =
0.10577 -0.01829 0.03736 -0.08018
C24 1 0.404260 0.383191 0.012142 11.00000 0.03474 0.02930 =
0.03603 0.00108 -0.00733 -0.01575
C25 1 0.617926 0.012920 -0.479290 11.00000 0.04399 0.05280 =
0.03890 -0.00672 -0.00474 -0.02064
AFIX 43
H25 2 0.698465 0.021019 -0.465626 11.00000 -1.20000
AFIX 0
O26 5 0.944679 -0.415441 -0.063465 11.00000 0.08026 0.04795 =
0.19596 0.02557 -0.04296 -0.00590
C27 1 0.521654 0.185336 0.127265 11.00000 0.04349 0.04391 =
0.03317 0.01131 -0.01275 -0.01968
AFIX 43
H27 2 0.562259 0.117051 0.165455 11.00000 -1.20000
AFIX 0
C28 1 0.384474 0.330197 0.280574 11.00000 0.07421 0.05131 =
0.02969 -0.00050 -0.00827 -0.03202
C29 1 0.349398 0.489184 -0.228287 11.00000 0.06881 0.03835 =
0.02946 -0.00401 -0.01300 -0.01025
AFIX 43
H29 2 0.377716 0.448706 -0.291701 11.00000 -1.20000
AFIX 6
O30 5 1.009595 0.166703 -0.203199 11.00000 0.11366 0.07449 =
0.09650 0.02577 -0.04739 -0.02007
H30A 2 0.989730 0.247715 -0.188449 11.00000 -1.50000
H30B 2 1.080368 0.118318 -0.179504 11.00000 -1.50000
AFIX 0
C31 1 0.373779 0.040239 -0.430512 11.00000 0.04533 0.05671 =
0.02946 -0.00507 0.00465 -0.02098
AFIX 43
H31 2 0.288187 0.067207 -0.383208 11.00000 -1.20000
AFIX 0
C32 1 0.011293 0.078890 0.571020 11.00000 0.05657 0.05336 =
0.05680 -0.01436 0.00238 -0.03038
AFIX 43
H32 2 0.018857 0.132169 0.619095 11.00000 -1.20000
AFIX 0
N33 4 0.205628 0.416842 0.428220 11.00000 0.14674 0.06027 =
0.03644 -0.01099 0.01599 -0.05930
C34 1 0.488409 0.277863 0.336194 11.00000 0.10413 0.05897 =
0.04673 0.01332 -0.02389 -0.03412
AFIX 43
H34 2 0.583446 0.226189 0.305846 11.00000 -1.20000
AFIX 0
C35 1 0.756040 -0.060966 -0.190355 11.00000 0.04638 0.03746 =
0.05006 -0.01513 -0.01371 -0.00677
AFIX 43
H35 2 0.767740 -0.056179 -0.257956 11.00000 -1.20000
AFIX 0
C36 1 0.425395 0.308389 0.171642 11.00000 0.04390 0.04787 =
0.03251 0.00239 -0.00502 -0.02497
C37 1 -0.012102 0.127953 0.482784 11.00000 0.04725 0.03586 =
0.06176 -0.00062 0.00270 -0.01787
C38 1 0.724949 -0.076641 0.008509 11.00000 0.03622 0.04282 =
0.06297 0.01548 -0.01355 -0.01614
AFIX 43
H38 2 0.713060 -0.079246 0.076271 11.00000 -1.20000
AFIX 0
C39 1 0.243699 0.398906 0.329687 11.00000 0.08278 0.05811 =
0.03506 0.00154 -0.00159 -0.04130
AFIX 43
H39 2 0.173108 0.433820 0.293637 11.00000 -1.20000
AFIX 0
C40 1 0.447733 0.304137 0.437507 11.00000 0.17680 0.06948 =
0.04399 0.02028 -0.04399 -0.05201
AFIX 43
H40 2 0.516789 0.275870 0.475228 11.00000 -1.20000
AFIX 0
C41 1 0.886079 -0.315163 -0.007626 11.00000 0.04768 0.05611 =
0.14663 0.04358 -0.02871 -0.01254
C42 1 0.829134 -0.180247 -0.153345 11.00000 0.03268 0.03176 =
0.09769 -0.01489 -0.01596 -0.00741
AFIX 43
H42 2 0.888595 -0.254524 -0.196049 11.00000 -1.20000
AFIX 0
O43 5 -0.043770 0.310662 0.385945 11.00000 0.22427 0.09363 =
0.16372 0.07174 -0.10672 -0.08993
C44 1 -0.023984 0.049393 0.409856 11.00000 0.06221 0.05680 =
0.05481 0.00788 -0.01313 -0.02994
AFIX 43
H44 2 -0.040021 0.081908 0.349796 11.00000 -1.20000
AFIX 0
C45 1 0.306590 0.371344 0.481499 11.00000 0.18830 0.06587 =
0.02621 0.00157 -0.01172 -0.05442
AFIX 43
H45 2 0.279566 0.386025 0.549589 11.00000 -1.20000
AFIX 0
C48 1 -0.017778 0.263658 0.461372 11.00000 0.08159 0.04786 =
0.10291 0.00768 -0.00606 -0.03142
O7 5 0.124568 0.896263 -0.175376 11.00000 0.08736 0.03599 =
0.06522 0.00974 -0.01521 -0.00982
HKLF 4
REM
REM wR2 = 0.2170, GooF = S = 0.751, Restrained GooF = 0.850 for all data
REM R1 = 0.0576 for 3270 Fo > 4sig(Fo) and 0.0951 for all 5025 data
REM 416 parameters refined using 4 restraints
END
WGHT 0.1100 0.0000
REM Highest difference peak 0.813, deepest hole -0.802, 1-sigma level 0.121
Q1 1 0.9673 -0.4196 -0.1404 11.00000 0.05 0.81
;
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13 5 7 0.0884 -0.0428
13 5 8 -1.1593 0.0310
13 5 9 -0.4635 -0.0032
13 5 10 0.7786 -0.0419
13 5 11 0.5580 0.0531
13 5 12 -0.6687 -0.0078
13 5 13 0.3122 -0.0189
13 5 14 -0.4808 0.0004
13 5 15 0.1863 0.0031
13 6 0 0.5841 -0.0120
13 6 1 -1.7983 0.0151
13 6 2 -0.5219 0.0125
13 6 3 1.5167 -0.0365
13 6 4 1.2496 0.0356
13 6 5 -1.1220 -0.0038
13 6 6 -1.6955 -0.0363
13 6 7 0.6793 0.0458
13 6 8 1.2995 -0.0337
13 6 9 0.2164 0.0150
13 6 10 -0.9965 0.0255
13 6 11 -0.7097 -0.0534
13 6 12 1.1801 0.0268
13 6 13 -0.5561 0.0105
13 6 14 0.6002 -0.0190
13 6 15 -0.3774 0.0176
13 7 0 0.4488 0.0361
13 7 1 1.4912 -0.0310
13 7 2 0.2760 -0.0182
13 7 3 -1.8982 0.0543
13 7 4 -0.9490 -0.0525
13 7 5 1.5864 0.0193
13 7 6 1.9058 0.0256
13 7 7 -1.7282 -0.0434
13 7 8 -1.1515 0.0288
13 7 9 0.2845 -0.0041
13 7 10 1.3524 -0.0247
13 7 11 -0.0600 0.0374
13 7 12 -1.0538 -0.0226
13 7 13 0.8969 0.0077
13 7 14 -0.9622 0.0081
13 7 15 0.5774 -0.0350
13 8 0 -1.3957 -0.0521
13 8 1 -0.6444 0.0573
13 8 2 -0.2435 -0.0047
13 8 3 2.1960 -0.0400
13 8 4 0.3177 0.0435
13 8 5 -2.0162 -0.0199
13 8 6 -1.4876 -0.0153
13 8 7 2.9685 0.0395
13 8 8 -0.1287 -0.0366
13 8 9 -0.5803 0.0056
13 8 10 -0.9675 0.0353
13 8 11 0.8783 -0.0420
13 8 12 -0.0503 0.0167
13 8 13 -0.4084 -0.0098
13 8 14 0.9467 0.0073
13 9 0 0.9062 0.0364
13 9 1 0.4279 -0.0483
13 9 2 -0.1963 0.0064
13 9 3 -1.8494 0.0292
13 9 4 0.3960 -0.0264
13 9 5 2.1503 0.0036
13 9 6 -0.1738 0.0190
13 9 7 -2.4986 -0.0336
13 9 8 1.5150 0.0415
13 9 9 -0.0576 -0.0276
13 9 10 0.2280 -0.0144
13 9 11 -0.6010 0.0359
13 9 12 0.7151 -0.0185
13 9 13 -0.2507 0.0092
13 9 14 -0.5945 -0.0027
13 10 0 0.0267 -0.0223
13 10 1 -0.6941 0.0250
13 10 2 0.9545 0.0172
13 10 3 0.5240 -0.0457
13 10 4 -0.5020 0.0355
13 10 5 -1.3350 -0.0048
13 10 6 1.3163 -0.0202
13 10 7 0.3773 0.0249
13 10 8 -1.1051 -0.0242
13 10 9 0.6509 0.0225
13 10 10 0.1049 -0.0037
13 10 11 -0.1723 -0.0089
13 10 12 -0.5245 0.0031
13 10 13 0.2475 -0.0090
13 11 0 -0.1179 0.0388
13 11 1 0.3934 -0.0321
13 11 2 -0.7361 -0.0171
13 11 3 0.5160 0.0489
13 11 4 -0.3519 -0.0444
13 11 5 0.5318 0.0179
13 11 6 -0.6504 0.0110
13 11 7 0.6145 -0.0183
13 11 8 -0.0755 0.0078
13 11 9 -0.4285 0.0060
13 11 10 -0.2687 -0.0216
13 11 11 0.7026 0.0152
13 11 12 0.3245 0.0087
13 12 0 -0.0197 -0.0573
13 12 1 -0.1081 0.0519
13 12 2 -0.2192 -0.0069
13 12 3 0.0021 -0.0236
13 12 4 0.8645 0.0248
13 12 5 -0.7366 -0.0093
13 12 6 -0.1215 -0.0122
13 12 7 0.0625 0.0213
13 12 8 0.0389 -0.0141
13 12 9 0.4458 -0.0059
13 12 10 0.1717 0.0394
13 12 11 -0.9629 -0.0474
13 13 0 -0.0328 0.0455
13 13 1 0.5523 -0.0441
13 13 2 0.1412 0.0108
13 13 3 -0.7901 0.0114
13 13 4 -0.2046 -0.0100
13 13 5 0.9497 -0.0047
13 13 6 -0.1894 0.0223
13 13 7 -0.3415 -0.0287
13 13 8 0.4281 0.0252
13 13 9 -0.9140 -0.0157
13 14 0 -0.2110 -0.0201
13 14 1 -0.6804 0.0195
13 14 2 0.7121 0.0043
13 14 3 0.3138 -0.0227
13 14 4 -0.3303 0.0217
13 14 5 -0.4737 -0.0052
13 14 6 0.4687 -0.0153
14 -1 1 -0.6735 -0.0150
14 -1 2 0.7424 0.0117
14 -1 3 -0.4289 -0.0142
14 -1 4 0.3347 0.0022
14 -1 5 -0.2757 0.0375
14 -1 6 -0.1714 -0.0161
14 -1 7 0.3907 -0.0420
14 -1 8 0.1683 0.0133
14 0 0 0.7696 0.0199
14 0 1 -0.4773 0.0098
14 0 2 -0.0886 -0.0121
14 0 3 0.3195 0.0084
14 0 4 -0.5146 -0.0108
14 0 5 0.7251 -0.0137
14 0 6 -0.1784 0.0126
14 0 7 -0.6701 0.0358
14 0 8 0.3114 -0.0284
14 0 9 0.7446 -0.0334
14 0 10 -0.6476 0.0272
14 1 0 -0.3622 -0.0224
14 1 1 1.0187 -0.0005
14 1 2 -1.0595 0.0076
14 1 3 0.7450 0.0101
14 1 4 -0.2815 -0.0077
14 1 5 -0.4599 0.0026
14 1 6 0.5440 -0.0007
14 1 7 0.4665 -0.0275
14 1 8 -0.9081 0.0363
14 1 9 -0.0836 0.0168
14 1 10 0.7364 -0.0506
14 1 11 -0.0720 0.0013
14 2 0 -0.4380 0.0121
14 2 1 0.1534 -0.0031
14 2 2 0.6223 -0.0109
14 2 3 -1.1355 -0.0119
14 2 4 1.0835 0.0281
14 2 5 -0.2676 -0.0114
14 2 6 -0.4095 -0.0059
14 2 7 -0.0229 0.0198
14 2 8 0.7166 -0.0322
14 2 9 -0.4096 0.0023
14 2 10 -0.3271 0.0574
14 2 11 0.2434 -0.0548
14 2 12 0.2695 -0.0247
14 3 0 -0.3128 0.0056
14 3 1 -0.8867 -0.0008
14 3 2 0.8430 0.0129
14 3 3 0.2253 -0.0016
14 3 4 -0.8144 -0.0227
14 3 5 0.2077 0.0127
14 3 6 0.2794 0.0142
14 3 7 0.0448 -0.0222
14 3 8 -0.2729 0.0236
14 3 9 0.0835 -0.0124
14 3 10 0.1470 -0.0365
14 3 11 -0.2439 0.0748
14 3 12 0.0883 -0.0387
14 3 13 0.0444 -0.0351
14 4 0 1.5927 -0.0114
14 4 1 -0.1229 0.0052
14 4 2 -1.1368 -0.0031
14 4 3 0.2212 -0.0020
14 4 4 0.6544 0.0170
14 4 5 0.4976 -0.0087
14 4 6 -1.0413 -0.0235
14 4 7 -0.1609 0.0365
14 4 8 0.4839 -0.0251
14 4 9 0.1960 0.0078
14 4 10 -0.1645 0.0188
14 4 11 0.0480 -0.0441
14 4 12 -0.3172 0.0454
14 4 13 0.2110 -0.0226
14 5 0 -1.2341 0.0063
14 5 1 0.8808 -0.0082
14 5 2 0.8264 -0.0051
14 5 3 0.1854 0.0192
14 5 4 -1.8708 -0.0299
14 5 5 -0.0800 0.0196
14 5 6 2.0004 0.0150
14 5 7 -0.3935 -0.0400
14 5 8 -0.6959 0.0337
14 5 9 -0.2178 -0.0029
14 5 10 0.0171 -0.0278
14 5 11 0.5867 0.0258
14 5 12 0.1084 -0.0058
14 5 13 -0.3978 0.0104
14 6 0 -0.0276 -0.0097
14 6 1 -0.3839 0.0156
14 6 2 -1.5477 -0.0014
14 6 3 0.4589 -0.0190
14 6 4 2.8903 0.0332
14 6 5 -1.5277 -0.0268
14 6 6 -1.8095 -0.0014
14 6 7 0.8630 0.0268
14 6 8 0.4965 -0.0311
14 6 9 0.8580 0.0057
14 6 10 -0.6274 0.0351
14 6 11 -1.0845 -0.0393
14 6 12 0.6089 0.0011
14 6 13 0.3984 0.0177
14 7 0 0.2530 0.0141
14 7 1 0.3390 -0.0200
14 7 2 2.1432 0.0065
14 7 3 -2.0637 0.0089
14 7 4 -2.2044 -0.0182
14 7 5 2.4447 0.0126
14 7 6 1.0418 0.0102
14 7 7 -0.5167 -0.0272
14 7 8 -1.0974 0.0251
14 7 9 -1.1821 -0.0052
14 7 10 2.2593 -0.0250
14 7 11 0.1192 0.0355
14 7 12 -0.9865 -0.0169
14 7 13 -0.0346 -0.0016
14 8 0 0.3439 -0.0053
14 8 1 -1.2809 0.0102
14 8 2 -1.1511 0.0083
14 8 3 2.5174 -0.0203
14 8 4 1.1396 0.0173
14 8 5 -2.4683 -0.0047
14 8 6 -0.7402 -0.0203
14 8 7 0.4499 0.0404
14 8 8 2.3264 -0.0331
14 8 9 -0.4981 0.0027
14 8 10 -2.5553 0.0220
14 8 11 1.6321 -0.0161
14 8 12 0.1228 0.0018
14 8 13 -0.2166 -0.0079
14 9 0 -0.4279 0.0073
14 9 1 1.6641 -0.0070
14 9 2 -0.2066 -0.0227
14 9 3 -1.7896 0.0433
14 9 4 -0.6518 -0.0351
14 9 5 2.6010 0.0154
14 9 6 0.1754 0.0081
14 9 7 -1.0783 -0.0313
14 9 8 -2.0834 0.0353
14 9 9 2.5676 -0.0050
14 9 10 0.3472 -0.0310
14 9 11 -1.7202 0.0231
14 9 12 1.0508 0.0082
14 10 0 -0.2003 -0.0320
14 10 1 -0.8525 0.0320
14 10 2 0.5227 0.0051
14 10 3 1.1973 -0.0410
14 10 4 -0.1250 0.0408
14 10 5 -2.0596 -0.0169
14 10 6 0.8048 -0.0044
14 10 7 1.0127 0.0160
14 10 8 0.4210 -0.0204
14 10 9 -2.2566 0.0041
14 10 10 1.6500 0.0309
14 10 11 0.1108 -0.0403
14 11 0 0.7021 0.0352
14 11 1 -0.2322 -0.0503
14 11 2 -0.0884 0.0245
14 11 3 -0.6719 0.0155
14 11 4 0.7515 -0.0292
14 11 5 0.3936 0.0080
14 11 6 -0.6693 0.0211
14 11 7 -0.1864 -0.0299
14 11 8 0.4396 0.0216
14 11 9 0.4486 -0.0051
14 11 10 -1.3685 -0.0189
14 12 0 -0.4644 0.0001
14 12 1 0.6488 0.0234
14 12 2 -0.5216 -0.0198
14 12 3 0.1887 -0.0049
14 12 4 -0.1361 0.0231
14 12 5 0.4248 -0.0138
14 12 6 -0.3960 -0.0175
14 12 7 0.0047 0.0405
14 12 8 -0.1396 -0.0389
14 13 1 -0.2572 0.0130
14 13 2 0.8483 -0.0100
14 13 3 -0.4688 0.0175
14 13 4 -0.4939 -0.0261
14 13 5 0.2877 0.0242
15 2 1 0.3522 0.0081
15 2 2 -0.1668 -0.0215
15 2 3 -0.0192 0.0032
15 2 4 0.2038 0.0076
15 2 5 0.3644 -0.0137
15 2 6 -0.9751 0.0149
15 2 7 0.3388 0.0188
15 2 8 0.6376 -0.0445
15 3 0 0.8967 -0.0156
15 3 1 -0.8710 0.0106
15 3 2 0.4560 0.0156
15 3 3 0.1256 -0.0096
15 3 4 -0.5594 -0.0109
15 3 5 0.0147 0.0093
15 3 6 0.9983 0.0015
15 3 7 -1.0413 -0.0174
15 3 8 0.1465 0.0390
15 3 9 0.4190 -0.0208
15 4 0 -0.0376 -0.0014
15 4 1 0.8867 -0.0162
15 4 2 -0.8958 0.0044
15 4 3 -0.1564 0.0002
15 4 4 0.9545 0.0192
15 4 5 -0.4336 -0.0190
15 4 6 -0.3032 -0.0056
15 4 7 0.4203 0.0200
15 4 8 -0.3970 -0.0250
15 4 9 0.1439 0.0208
15 4 10 0.3526 0.0142
15 5 0 -0.6178 0.0163
15 5 1 -0.5385 -0.0054
15 5 2 1.3874 -0.0027
15 5 3 -0.0722 0.0056
15 5 4 -1.1690 -0.0222
15 5 5 0.1621 0.0255
15 5 6 0.4874 0.0037
15 5 7 0.4028 -0.0261
15 5 8 -0.3132 0.0178
15 5 9 -0.4340 0.0003
15 5 10 -0.0498 -0.0129
15 5 11 0.5536 0.0196
15 6 0 0.9262 -0.0017
15 6 1 0.0019 0.0153
15 6 2 -1.7413 -0.0122
15 6 3 0.4943 0.0026
15 6 4 1.5339 0.0134
15 6 5 -0.0357 -0.0176
15 6 6 -1.4928 -0.0076
15 6 7 -0.1341 0.0348
15 6 8 0.8195 -0.0280
15 6 9 0.4776 -0.0070
15 6 10 -0.2178 0.0312
15 6 11 -0.6315 -0.0182
15 7 0 -1.2429 -0.0213
15 7 1 0.9056 0.0056
15 7 2 1.4958 0.0018
15 7 3 -0.9387 0.0023
15 7 4 -1.8284 -0.0120
15 7 5 0.6430 0.0099
15 7 6 1.8234 0.0138
15 7 7 -0.2731 -0.0366
15 7 8 -1.0490 0.0328
15 7 9 -0.6557 -0.0011
15 7 10 0.6978 -0.0324
15 8 0 0.8281 0.0089
15 8 1 -1.4312 -0.0112
15 8 2 -0.7591 0.0147
15 8 3 1.1122 -0.0205
15 8 4 1.6430 0.0255
15 8 5 -1.1067 -0.0161
15 8 6 -1.7125 -0.0135
15 8 7 0.3185 0.0352
15 8 8 1.8319 -0.0252
15 8 9 0.1306 -0.0051
15 8 10 -1.3553 0.0293
15 9 0 0.3016 0.0223
15 9 1 0.7515 -0.0170
15 9 2 0.4858 -0.0010
15 9 3 -1.1533 0.0185
15 9 4 -1.1681 -0.0260
15 9 5 1.1319 0.0185
15 9 6 1.9684 0.0098
15 9 7 -1.2835 -0.0370
15 9 8 -1.9655 0.0299
15 9 9 1.2507 0.0076
15 10 0 -0.5846 -0.0225
15 10 1 0.0667 0.0300
15 10 2 -0.6754 -0.0145
15 10 3 1.3061 -0.0075
15 10 4 0.5273 0.0127
15 10 5 -1.2396 -0.0038
15 10 6 -1.5741 -0.0132
15 10 7 2.6032 0.0336
15 10 8 0.1551 -0.0392
15 11 2 0.3384 0.0016
15 11 3 -1.0130 0.0215
15 11 4 0.1453 -0.0221
15 11 5 1.0435 -0.0009
15 11 6 0.1641 0.0195
0 0 0 0.0 0.0
;
_shelx_fab_checksum 98267
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 Cu2 0.54518(7) 0.22668(5) -0.16988(5) 0.0354(3) Uani d 1 . .
Cu Cu1 0.000000 0.500000 0.500000 0.0898(6) Uani d 1 . .
N N3 0.3958(5) 0.4169(4) -0.1551(3) 0.0363(10) Uani d 1 . .
O O4 0.5614(4) 0.1744(4) -0.3064(3) 0.0459(10) Uani d 1 . .
O O5 0.0806(4) 0.8804(4) -0.0142(3) 0.0511(11) Uani d 1 . .
O O6 0.4044(5) 0.0966(5) -0.2344(3) 0.0586(12) Uani d 1 . .
N N8 0.4988(4) 0.2641(4) -0.0292(3) 0.0331(10) Uani d 1 . .
C C9 0.3515(5) 0.4760(5) -0.0635(4) 0.0298(11) Uani d 1 . .
C C10 0.4933(6) 0.0543(5) -0.4089(4) 0.0371(12) Uani d 1 . .
C C11 0.2211(5) 0.6848(5) -0.1189(4) 0.0357(12) Uani d 1 . .
N N12 0.6692(5) 0.0469(4) -0.1303(3) 0.0376(10) Uani d 1 . .
O O13 0.7336(5) 0.2929(5) -0.2186(4) 0.0728(15) Uani d 1 . .
H H13A 0.746681 0.301912 -0.279944 0.109 Uiso d 1 . .
H H13B 0.811566 0.231473 -0.211644 0.109 Uiso d 1 . .
C C14 0.2601(6) 0.6230(5) -0.2117(4) 0.0436(14) Uani d 1 . .
H H14 0.226797 0.670575 -0.263236 0.052 Uiso calc 1 . .
C C15 0.3661(6) 0.4086(5) 0.1129(4) 0.0366(12) Uani d 1 . .
H H15 0.301127 0.492017 0.141236 0.044 Uiso calc 1 . .
C C16 0.2646(5) 0.6082(5) -0.0428(4) 0.0335(11) Uani d 1 . .
H H16 0.235157 0.646081 0.021445 0.040 Uiso calc 1 . .
C C17 0.4812(6) 0.1121(5) -0.3087(4) 0.0379(13) Uani d 1 . .
C C18 0.1343(6) 0.8341(5) -0.1023(5) 0.0400(13) Uani d 1 . .
C C19 0.6542(5) 0.0394(5) -0.0324(4) 0.0342(12) Uani d 1 . .
C C20 0.8133(6) -0.1881(6) -0.0535(6) 0.0529(17) Uani d 1 . .
C C21 0.5567(5) 0.1645(5) 0.0278(4) 0.0361(12) Uani d 1 . .
O O22 0.8881(10) -0.3108(7) 0.0801(7) 0.141(3) Uani d 1 . .
O O23 0.0026(9) 0.3254(6) 0.5315(5) 0.119(3) Uani d 1 . .
C C24 0.4043(5) 0.3832(5) 0.0121(4) 0.0325(11) Uani d 1 . .
C C25 0.6179(6) 0.0129(6) -0.4793(4) 0.0454(14) Uani d 1 . .
H H25 0.698465 0.021019 -0.465626 0.055 Uiso calc 1 . .
O O26 0.9447(7) -0.4154(6) -0.0635(6) 0.112(3) Uani d 1 . .
C C27 0.5217(6) 0.1853(6) 0.1273(4) 0.0388(12) Uani d 1 . .
H H27 0.562259 0.117051 0.165455 0.047 Uiso calc 1 . .
C C28 0.3845(7) 0.3302(6) 0.2806(4) 0.0500(15) Uani d 1 . .
C C29 0.3494(7) 0.4892(5) -0.2283(4) 0.0487(15) Uani d 1 . .
H H29 0.377716 0.448706 -0.291701 0.058 Uiso calc 1 . .
O O30 1.0096(8) 0.1667(6) -0.2032(5) 0.0967(19) Uani d 1 . .
H H30A 0.989730 0.247715 -0.188449 0.145 Uiso d 1 . .
H H30B 1.080368 0.118318 -0.179504 0.145 Uiso d 1 . .
C C31 0.3738(6) 0.0402(6) -0.4305(4) 0.0456(14) Uani d 1 . .
H H31 0.288187 0.067207 -0.383208 0.055 Uiso calc 1 . .
C C32 0.0113(7) 0.0789(6) 0.5710(5) 0.0551(17) Uani d 1 . .
H H32 0.018857 0.132169 0.619095 0.066 Uiso calc 1 . .
N N33 0.2056(9) 0.4168(6) 0.4282(5) 0.081(2) Uani d 1 . .
C C34 0.4884(10) 0.2779(7) 0.3362(5) 0.068(2) Uani d 1 . .
H H34 0.583446 0.226189 0.305846 0.082 Uiso calc 1 . .
C C35 0.7560(6) -0.0610(5) -0.1904(5) 0.0472(15) Uani d 1 . .
H H35 0.767740 -0.056179 -0.257956 0.057 Uiso calc 1 . .
C C36 0.4254(6) 0.3084(6) 0.1716(4) 0.0398(13) Uani d 1 . .
C C37 -0.0121(6) 0.1280(6) 0.4828(5) 0.0502(15) Uani d 1 . .
C C38 0.7249(6) -0.0766(6) 0.0085(5) 0.0469(14) Uani d 1 . .
H H38 0.713060 -0.079246 0.076271 0.056 Uiso calc 1 . .
C C39 0.2437(8) 0.3989(6) 0.3297(5) 0.0563(17) Uani d 1 . .
H H39 0.173108 0.433820 0.293637 0.068 Uiso calc 1 . .
C C40 0.4477(13) 0.3041(8) 0.4375(6) 0.093(3) Uani d 1 . .
H H40 0.516789 0.275870 0.475228 0.111 Uiso calc 1 . .
C C41 0.8861(8) -0.3152(8) -0.0076(9) 0.085(3) Uani d 1 . .
C C42 0.8291(6) -0.1802(6) -0.1533(6) 0.0554(18) Uani d 1 . .
H H42 0.888595 -0.254524 -0.196049 0.066 Uiso calc 1 . .
O O43 -0.0438(11) 0.3107(7) 0.3859(7) 0.142(3) Uani d 1 . .
C C44 -0.0240(7) 0.0494(6) 0.4099(5) 0.0560(16) Uani d 1 . .
H H44 -0.040021 0.081908 0.349796 0.067 Uiso calc 1 . .
C C45 0.3066(14) 0.3713(8) 0.4815(6) 0.094(3) Uani d 1 . .
H H45 0.279566 0.386025 0.549589 0.113 Uiso calc 1 . .
C C48 -0.0178(9) 0.2637(8) 0.4614(8) 0.078(2) Uani d 1 . .
O O7 0.1246(6) 0.8963(4) -0.1754(4) 0.0678(14) Uani d 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
Cu2 0.0472(4) 0.0246(4) 0.0294(4) -0.0093(3) -0.0078(3) -0.0049(2)
Cu1 0.1455(14) 0.0559(7) 0.0586(9) -0.0638(9) 0.0462(8) -0.0256(6)
N3 0.047(3) 0.029(2) 0.025(2) -0.006(2) -0.009(2) -0.0049(17)
O4 0.067(3) 0.036(2) 0.033(2) -0.021(2) -0.0074(19) -0.0066(16)
O5 0.053(2) 0.030(2) 0.052(3) -0.0023(19) -0.002(2) -0.0031(18)
O6 0.075(3) 0.082(3) 0.028(2) -0.045(3) -0.002(2) -0.002(2)
N8 0.036(2) 0.029(2) 0.031(2) -0.0091(19) -0.0072(19) 0.0010(17)
C9 0.032(2) 0.034(2) 0.024(3) -0.015(2) -0.005(2) 0.002(2)
C10 0.049(3) 0.034(3) 0.025(3) -0.014(2) -0.008(2) 0.001(2)
C11 0.034(3) 0.028(2) 0.039(3) -0.007(2) -0.008(2) -0.004(2)
N12 0.035(2) 0.029(2) 0.046(3) -0.0115(19) -0.005(2) -0.004(2)
O13 0.069(3) 0.052(3) 0.093(4) -0.027(2) -0.003(3) -0.006(3)
C14 0.054(3) 0.034(3) 0.036(3) -0.009(3) -0.012(3) 0.003(2)
C15 0.043(3) 0.034(3) 0.030(3) -0.014(2) -0.003(2) -0.004(2)
C16 0.036(3) 0.030(2) 0.032(3) -0.012(2) -0.003(2) -0.004(2)
C17 0.049(3) 0.034(3) 0.031(3) -0.012(3) -0.017(3) 0.000(2)
C18 0.034(3) 0.032(3) 0.052(4) -0.012(2) -0.007(3) 0.002(3)
C19 0.032(3) 0.032(3) 0.044(3) -0.015(2) -0.013(2) 0.006(2)
C20 0.035(3) 0.035(3) 0.094(6) -0.014(3) -0.025(3) 0.016(3)
C21 0.034(3) 0.030(3) 0.045(3) -0.014(2) -0.009(2) 0.006(2)
O22 0.148(7) 0.091(5) 0.153(8) -0.016(5) -0.038(6) 0.077(5)
O23 0.184(7) 0.064(3) 0.106(5) -0.080(4) 0.037(5) -0.018(3)
C24 0.035(3) 0.029(2) 0.036(3) -0.016(2) -0.007(2) 0.001(2)
C25 0.044(3) 0.053(3) 0.039(3) -0.021(3) -0.005(3) -0.007(3)
O26 0.080(4) 0.048(3) 0.196(8) -0.006(3) -0.043(5) 0.026(4)
C27 0.043(3) 0.044(3) 0.033(3) -0.020(3) -0.013(2) 0.011(2)
C28 0.074(4) 0.051(3) 0.030(3) -0.032(3) -0.008(3) 0.000(3)
C29 0.069(4) 0.038(3) 0.029(3) -0.010(3) -0.013(3) -0.004(2)
O30 0.114(5) 0.074(4) 0.097(5) -0.020(4) -0.047(4) 0.026(4)
C31 0.045(3) 0.057(4) 0.029(3) -0.021(3) 0.005(2) -0.005(3)
C32 0.057(4) 0.053(4) 0.057(4) -0.030(3) 0.002(3) -0.014(3)
N33 0.147(6) 0.060(4) 0.036(3) -0.059(4) 0.016(4) -0.011(3)
C34 0.104(6) 0.059(4) 0.047(4) -0.034(4) -0.024(4) 0.013(3)
C35 0.046(3) 0.037(3) 0.050(4) -0.007(3) -0.014(3) -0.015(3)
C36 0.044(3) 0.048(3) 0.033(3) -0.025(3) -0.005(2) 0.002(2)
C37 0.047(3) 0.036(3) 0.062(4) -0.018(3) 0.003(3) -0.001(3)
C38 0.036(3) 0.043(3) 0.063(4) -0.016(3) -0.014(3) 0.015(3)
C39 0.083(5) 0.058(4) 0.035(3) -0.041(4) -0.002(3) 0.002(3)
C40 0.177(10) 0.069(5) 0.044(5) -0.052(7) -0.044(6) 0.020(4)
C41 0.048(4) 0.056(5) 0.147(10) -0.013(4) -0.029(5) 0.044(6)
C42 0.033(3) 0.032(3) 0.098(6) -0.007(3) -0.016(3) -0.015(3)
O43 0.224(10) 0.094(5) 0.164(8) -0.090(6) -0.107(7) 0.072(5)
C44 0.062(4) 0.057(4) 0.055(4) -0.030(3) -0.013(3) 0.008(3)
C45 0.188(11) 0.066(5) 0.026(4) -0.054(7) -0.012(6) 0.002(4)
C48 0.082(5) 0.048(4) 0.103(7) -0.031(4) -0.006(5) 0.008(4)
O7 0.087(4) 0.036(2) 0.065(3) -0.010(2) -0.015(3) 0.010(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N3 Cu2 O6 . . 101.05(16) ?
N3 Cu2 O13 . . 92.23(18) ?
O4 Cu2 N3 . . 101.42(17) ?
O4 Cu2 O6 . . 53.63(15) ?
O4 Cu2 N12 . . 98.35(17) ?
O4 Cu2 O13 . . 89.87(19) ?
N8 Cu2 N3 . . 79.00(17) ?
N8 Cu2 O4 . . 168.18(17) ?
N8 Cu2 O6 . . 114.58(16) ?
N8 Cu2 N12 . . 80.19(18) ?
N8 Cu2 O13 . . 101.93(19) ?
N12 Cu2 N3 . . 158.99(18) ?
N12 Cu2 O6 . . 85.03(16) ?
N12 Cu2 O13 . . 94.85(18) ?
O13 Cu2 O6 . . 142.82(16) ?
O23 Cu1 O23 2_566 . 180.0 ?
O23 Cu1 N33 . . 90.5(3) ?
O23 Cu1 N33 . 2_566 89.5(3) ?
O23 Cu1 N33 2_566 2_566 90.5(3) ?
O23 Cu1 N33 2_566 . 89.5(3) ?
O23 Cu1 O43 2_566 . 129.7(3) ?
O23 Cu1 O43 . . 50.3(3) ?
N33 Cu1 N33 . 2_566 180.0 ?
N33 Cu1 O43 2_566 . 93.8(3) ?
N33 Cu1 O43 . . 86.2(3) ?
C9 N3 Cu2 . . 115.0(3) ?
C29 N3 Cu2 . . 126.2(4) ?
C29 N3 C9 . . 118.5(4) ?
C17 O4 Cu2 . . 108.7(3) ?
C17 O6 Cu2 . . 75.2(3) ?
C21 N8 Cu2 . . 118.9(3) ?
C24 N8 Cu2 . . 120.4(3) ?
C24 N8 C21 . . 120.5(5) ?
N3 C9 C16 . . 122.4(5) ?
N3 C9 C24 . . 113.3(4) ?
C16 C9 C24 . . 124.2(4) ?
C25 C10 C17 . . 122.3(5) ?
C25 C10 C31 . . 118.6(5) ?
C31 C10 C17 . . 119.1(5) ?
C14 C11 C16 . . 118.3(5) ?
C14 C11 C18 . . 119.8(5) ?
C16 C11 C18 . . 121.9(5) ?
C19 N12 Cu2 . . 114.1(3) ?
C35 N12 Cu2 . . 126.9(4) ?
C35 N12 C19 . . 119.0(5) ?
Cu2 O13 H13A . . 109.6 ?
Cu2 O13 H13B . . 109.6 ?
H13A O13 H13B . . 104.5 ?
C11 C14 H14 . . 120.2 ?
C11 C14 C29 . . 119.7(5) ?
C29 C14 H14 . . 120.2 ?
C24 C15 H15 . . 120.3 ?
C24 C15 C36 . . 119.4(5) ?
C36 C15 H15 . . 120.3 ?
C9 C16 C11 . . 119.3(5) ?
C9 C16 H16 . . 120.4 ?
C11 C16 H16 . . 120.4 ?
O4 C17 C10 . . 114.7(5) ?
O6 C17 O4 . . 122.4(5) ?
O6 C17 C10 . . 122.8(5) ?
O5 C18 C11 . . 116.2(5) ?
O7 C18 O5 . . 126.9(5) ?
O7 C18 C11 . . 116.9(5) ?
N12 C19 C21 . . 114.9(4) ?
N12 C19 C38 . . 122.4(5) ?
C38 C19 C21 . . 122.7(5) ?
C38 C20 C41 . . 117.9(8) ?
C42 C20 C38 . . 119.1(6) ?
C42 C20 C41 . . 123.0(7) ?
N8 C21 C19 . . 111.8(5) ?
C27 C21 N8 . . 120.7(5) ?
C27 C21 C19 . . 127.5(5) ?
C48 O23 Cu1 . . 113.5(6) ?
N8 C24 C9 . . 111.6(4) ?
N8 C24 C15 . . 120.6(5) ?
C15 C24 C9 . . 127.8(5) ?
C10 C25 H25 . . 119.5 ?
C10 C25 C31 . 2_654 121.0(5) ?
C31 C25 H25 2_654 . 119.5 ?
C21 C27 H27 . . 120.1 ?
C21 C27 C36 . . 119.8(5) ?
C36 C27 H27 . . 120.1 ?
C34 C28 C36 . . 120.4(6) ?
C39 C28 C34 . . 118.1(6) ?
C39 C28 C36 . . 121.5(6) ?
N3 C29 C14 . . 121.6(5) ?
N3 C29 H29 . . 119.2 ?
C14 C29 H29 . . 119.2 ?
H30A O30 H30B . . 109.4 ?
C10 C31 H31 . . 119.8 ?
C25 C31 C10 2_654 . 120.3(5) ?
C25 C31 H31 2_654 . 119.8 ?
C37 C32 H32 . . 119.4 ?
C37 C32 C44 . 2_556 121.3(6) ?
C44 C32 H32 2_556 . 119.4 ?
C39 N33 Cu1 . . 121.9(7) ?
C39 N33 C45 . . 120.0(8) ?
C45 N33 Cu1 . . 118.0(6) ?
C28 C34 H34 . . 120.5 ?
C40 C34 C28 . . 119.0(8) ?
C40 C34 H34 . . 120.5 ?
N12 C35 H35 . . 119.4 ?
N12 C35 C42 . . 121.1(6) ?
C42 C35 H35 . . 119.4 ?
C15 C36 C27 . . 118.9(5) ?
C15 C36 C28 . . 121.3(5) ?
C27 C36 C28 . . 119.8(5) ?
C32 C37 C44 . . 120.1(6) ?
C32 C37 C48 . . 120.6(7) ?
C44 C37 C48 . . 119.2(7) ?
C19 C38 C20 . . 118.5(6) ?
C19 C38 H38 . . 120.7 ?
C20 C38 H38 . . 120.7 ?
C28 C39 H39 . . 119.1 ?
N33 C39 C28 . . 121.8(7) ?
N33 C39 H39 . . 119.1 ?
C34 C40 H40 . . 120.1 ?
C45 C40 C34 . . 119.8(9) ?
C45 C40 H40 . . 120.1 ?
O22 C41 C20 . . 119.4(9) ?
O26 C41 C20 . . 115.9(10) ?
O26 C41 O22 . . 124.6(8) ?
C20 C42 C35 . . 119.9(6) ?
C20 C42 H42 . . 120.1 ?
C35 C42 H42 . . 120.1 ?
C48 O43 Cu1 . . 72.3(6) ?
C32 C44 C37 2_556 . 118.6(6) ?
C32 C44 H44 2_556 . 120.7 ?
C37 C44 H44 . . 120.7 ?
N33 C45 H45 . . 119.5 ?
C40 C45 N33 . . 121.1(7) ?
C40 C45 H45 . . 119.5 ?
O23 C48 C37 . . 114.4(8) ?
O43 C48 O23 . . 123.9(8) ?
O43 C48 C37 . . 121.7(9) ?
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
Cu2 N3 . 2.039(4) ?
Cu2 O4 . 1.950(4) ?
Cu2 O6 . 2.681(4) ?
Cu2 N8 . 1.931(4) ?
Cu2 N12 . 2.039(4) ?
Cu2 O13 . 2.316(5) ?
Cu1 O23 2_566 1.960(5) ?
Cu1 O23 . 1.960(5) ?
Cu1 N33 2_566 1.996(8) ?
Cu1 N33 . 1.996(8) ?
Cu1 O43 . 2.860(8) ?
N3 C9 . 1.344(6) ?
N3 C29 . 1.341(7) ?
O4 C17 . 1.273(6) ?
O5 C18 . 1.260(7) ?
O6 C17 . 1.225(7) ?
N8 C21 . 1.364(7) ?
N8 C24 . 1.336(6) ?
C9 C16 . 1.373(7) ?
C9 C24 . 1.497(7) ?
C10 C17 . 1.502(7) ?
C10 C25 . 1.364(8) ?
C10 C31 . 1.398(8) ?
C11 C14 . 1.373(8) ?
C11 C16 . 1.389(8) ?
C11 C18 . 1.525(7) ?
N12 C19 . 1.348(7) ?
N12 C35 . 1.338(7) ?
O13 H13A . 0.8504 ?
O13 H13B . 0.8500 ?
C14 H14 . 0.9300 ?
C14 C29 . 1.389(8) ?
C15 H15 . 0.9300 ?
C15 C24 . 1.379(7) ?
C15 C36 . 1.389(8) ?
C16 H16 . 0.9300 ?
C18 O7 . 1.224(7) ?
C19 C21 . 1.483(7) ?
C19 C38 . 1.387(7) ?
C20 C38 . 1.379(9) ?
C20 C41 . 1.515(10) ?
C20 C42 . 1.375(10) ?
C21 C27 . 1.358(8) ?
O22 C41 . 1.232(13) ?
O23 C48 . 1.294(11) ?
C25 H25 . 0.9300 ?
C25 C31 2_654 1.365(8) ?
O26 C41 . 1.220(12) ?
C27 H27 . 0.9300 ?
C27 C36 . 1.383(8) ?
C28 C34 . 1.395(10) ?
C28 C36 . 1.486(8) ?
C28 C39 . 1.378(9) ?
C29 H29 . 0.9300 ?
O30 H30A . 0.8496 ?
O30 H30B . 0.8499 ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C32 C37 . 1.370(9) ?
C32 C44 2_556 1.395(9) ?
N33 C39 . 1.344(8) ?
N33 C45 . 1.343(12) ?
C34 H34 . 0.9300 ?
C34 C40 . 1.388(10) ?
C35 H35 . 0.9300 ?
C35 C42 . 1.392(9) ?
C37 C44 . 1.396(9) ?
C37 C48 . 1.502(9) ?
C38 H38 . 0.9300 ?
C39 H39 . 0.9300 ?
C40 H40 . 0.9300 ?
C40 C45 . 1.360(14) ?
C42 H42 . 0.9300 ?
O43 C48 . 1.203(12) ?
C44 H44 . 0.9300 ?
C45 H45 . 0.9300 ?
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
Cu2 N3 C9 C16 . . . . 172.1(4) ?
Cu2 N3 C9 C24 . . . . -8.8(5) ?
Cu2 N3 C29 C14 . . . . -172.2(5) ?
Cu2 O4 C17 O6 . . . . 2.9(7) ?
Cu2 O4 C17 C10 . . . . -174.5(3) ?
Cu2 O6 C17 O4 . . . . -2.1(5) ?
Cu2 O6 C17 C10 . . . . 175.1(5) ?
Cu2 N8 C21 C19 . . . . 2.0(6) ?
Cu2 N8 C21 C27 . . . . -177.0(4) ?
Cu2 N8 C24 C9 . . . . -2.8(5) ?
Cu2 N8 C24 C15 . . . . 177.1(4) ?
Cu2 N12 C19 C21 . . . . -3.0(5) ?
Cu2 N12 C19 C38 . . . . 177.0(4) ?
Cu2 N12 C35 C42 . . . . -176.4(4) ?
Cu1 O23 C48 C37 . . . . 178.4(5) ?
Cu1 O23 C48 O43 . . . . -3.9(13) ?
Cu1 N33 C39 C28 . . . . -173.7(5) ?
Cu1 N33 C45 C40 . . . . 174.7(6) ?
Cu1 O43 C48 O23 . . . . 2.6(9) ?
Cu1 O43 C48 C37 . . . . -179.8(9) ?
N3 C9 C16 C11 . . . . -0.5(7) ?
N3 C9 C24 N8 . . . . 7.6(6) ?
N3 C9 C24 C15 . . . . -172.3(5) ?
N8 C21 C27 C36 . . . . 0.5(8) ?
C9 N3 C29 C14 . . . . 1.4(9) ?
C11 C14 C29 N3 . . . . 2.0(9) ?
N12 C19 C21 N8 . . . . 0.8(6) ?
N12 C19 C21 C27 . . . . 179.8(5) ?
N12 C19 C38 C20 . . . . -0.2(8) ?
N12 C35 C42 C20 . . . . -0.4(9) ?
C14 C11 C16 C9 . . . . 3.9(8) ?
C14 C11 C18 O5 . . . . 167.7(5) ?
C14 C11 C18 O7 . . . . -12.7(8) ?
C16 C9 C24 N8 . . . . -173.4(5) ?
C16 C9 C24 C15 . . . . 6.7(8) ?
C16 C11 C14 C29 . . . . -4.6(8) ?
C16 C11 C18 O5 . . . . -13.2(7) ?
C16 C11 C18 O7 . . . . 166.4(5) ?
C17 C10 C25 C31 . . . 2_654 179.5(5) ?
C17 C10 C31 C25 . . . 2_654 -179.5(5) ?
C18 C11 C14 C29 . . . . 174.6(5) ?
C18 C11 C16 C9 . . . . -175.2(5) ?
C19 N12 C35 C42 . . . . 0.8(8) ?
C19 C21 C27 C36 . . . . -178.4(5) ?
C21 N8 C24 C9 . . . . -178.4(4) ?
C21 N8 C24 C15 . . . . 1.5(7) ?
C21 C19 C38 C20 . . . . 179.9(5) ?
C21 C27 C36 C15 . . . . 0.2(8) ?
C21 C27 C36 C28 . . . . 178.6(5) ?
C24 N8 C21 C19 . . . . 177.7(4) ?
C24 N8 C21 C27 . . . . -1.4(7) ?
C24 C9 C16 C11 . . . . -179.4(5) ?
C24 C15 C36 C27 . . . . 0.0(8) ?
C24 C15 C36 C28 . . . . -178.4(5) ?
C25 C10 C17 O4 . . . . 30.7(7) ?
C25 C10 C17 O6 . . . . -146.7(6) ?
C25 C10 C31 C25 . . . 2_654 -0.6(10) ?
C28 C34 C40 C45 . . . . 5.0(11) ?
C29 N3 C9 C16 . . . . -2.2(8) ?
C29 N3 C9 C24 . . . . 176.9(5) ?
C31 C10 C17 O4 . . . . -150.4(5) ?
C31 C10 C17 O6 . . . . 32.2(8) ?
C31 C10 C25 C31 . . . 2_654 0.6(10) ?
C32 C37 C44 C32 . . . 2_556 -0.1(11) ?
C32 C37 C48 O23 . . . . 0.7(11) ?
C32 C37 C48 O43 . . . . -177.0(9) ?
C34 C28 C36 C15 . . . . -139.8(6) ?
C34 C28 C36 C27 . . . . 41.8(8) ?
C34 C28 C39 N33 . . . . 0.5(9) ?
C34 C40 C45 N33 . . . . -2.2(13) ?
C35 N12 C19 C21 . . . . 179.5(4) ?
C35 N12 C19 C38 . . . . -0.5(7) ?
C36 C15 C24 N8 . . . . -0.8(8) ?
C36 C15 C24 C9 . . . . 179.0(5) ?
C36 C28 C34 C40 . . . . 177.6(6) ?
C36 C28 C39 N33 . . . . 178.7(5) ?
C38 C19 C21 N8 . . . . -179.2(5) ?
C38 C19 C21 C27 . . . . -0.3(8) ?
C38 C20 C41 O22 . . . . -14.1(11) ?
C38 C20 C41 O26 . . . . 169.0(7) ?
C38 C20 C42 C35 . . . . -0.2(9) ?
C39 C28 C34 C40 . . . . -4.1(10) ?
C39 C28 C36 C15 . . . . 41.9(8) ?
C39 C28 C36 C27 . . . . -136.5(6) ?
C39 N33 C45 C40 . . . . -1.5(12) ?
C41 C20 C38 C19 . . . . -178.1(5) ?
C41 C20 C42 C35 . . . . 178.3(6) ?
C42 C20 C38 C19 . . . . 0.5(8) ?
C42 C20 C41 O22 . . . . 167.4(8) ?
C42 C20 C41 O26 . . . . -9.6(10) ?
C44 C32 C37 C44 2_556 . . . 0.1(11) ?
C44 C32 C37 C48 2_556 . . . -176.8(6) ?
C44 C37 C48 O23 . . . . -176.2(7) ?
C44 C37 C48 O43 . . . . 6.0(13) ?
C45 N33 C39 C28 . . . . 2.4(10) ?
C48 C37 C44 C32 . . . 2_556 176.8(6) ?
_cod_database_fobs_code 2312697