#------------------------------------------------------------------------------
#$Date: 2024-05-23 04:50:14 +0300 (Thu, 23 May 2024) $
#$Revision: 292001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312514.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_2312514
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 '(C8 H20 N)2 [Cu2 (C7 H5 O3)4 (H2 O)2] (N O3)2'
_chemical_formula_moiety '2(C8 H20 N +), C28 H24 Cu2 O14, 2(N O3 -)'
_chemical_formula_sum 'C44 H64 Cu2 N4 O20'
_chemical_formula_weight 1096.07
_chemical_name_systematic
;
Bis(tetraethylammonium) tetrakis(\m-4-hydroxybenzoato)bis[aquacopper(II)]
dinitrate
;
_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
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 97.271(2)
_cell_angle_beta 101.042(2)
_cell_angle_gamma 108.130(2)
_cell_formula_units_Z 1
_cell_length_a 10.4964(3)
_cell_length_b 10.6595(2)
_cell_length_c 12.3226(3)
_cell_measurement_reflns_used 9558
_cell_measurement_temperature 99.99(10)
_cell_measurement_theta_max 77.0610
_cell_measurement_theta_min 3.7350
_cell_volume 1260.15(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_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
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 99.99(10)
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_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 0.0482
_diffrn_reflns_av_unetI/netI 0.0490
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 14549
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.825
_diffrn_reflns_theta_min 3.730
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.723
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.72030
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour 'clear blue'
_exptl_crystal_density_diffrn 1.444
_exptl_crystal_description irregular
_exptl_crystal_F_000 574
_exptl_crystal_size_max 0.158
_exptl_crystal_size_mid 0.131
_exptl_crystal_size_min 0.091
_refine_diff_density_max 0.474
_refine_diff_density_min -0.540
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.082
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 408
_refine_ls_number_reflns 5136
_refine_ls_number_restraints 263
_refine_ls_restrained_S_all 1.060
_refine_ls_R_factor_all 0.0414
_refine_ls_R_factor_gt 0.0379
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.6073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0983
_refine_ls_wR_factor_ref 0.1007
_reflns_number_gt 4648
_reflns_number_total 5136
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jx3083.cif
_cod_data_source_block compound_6
_cod_database_code 2312514
_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 0.772
_shelx_estimated_absorpt_t_max 0.859
_shelx_hkl_file
;
0 0 1 1641.48 81.95
0 0 2 542.44 26.14
0 0 -2 465.34 26.02
0 0 3 300.75 16.40
0 0 -3 289.52 16.41
0 0 -4 33.49 3.52
0 0 4 33.29 3.37
0 0 -5 419.09 26.03
0 0 5 435.74 25.92
0 0 -5 502.49 24.48
0 0 -6 654.18 42.48
0 0 6 653.84 42.08
0 0 7 18.08 3.01
0 0 -7 20.68 2.44
0 0 -7 17.49 3.25
0 0 -8 495.63 32.01
0 0 8 507.07 29.66
0 0 -8 583.77 29.08
0 0 -8 566.34 30.20
0 0 -8 503.02 31.59
0 0 -9 188.85 14.72
0 0 -9 199.70 12.07
0 0 9 208.74 13.32
0 0 -9 192.67 13.33
0 0 -10 162.74 12.02
0 0 -10 166.21 10.62
0 0 -11 3.27 1.96
0 0 -11 5.76 1.57
0 0 -11 4.11 1.96
0 0 -12 50.61 5.73
0 0 -12 49.73 5.42
0 0 -12 66.63 5.02
0 0 -12 55.90 11.55
0 0 13 0.99 1.34
0 0 -13 0.50 0.97
0 0 -13 3.30 3.90
0 0 14 0.47 0.91
0 0 -14 1.25 2.82
0 0 -14 -0.11 0.65
0 1 -15 2.94 2.12
0 1 -14 32.26 2.63
0 -1 14 25.12 2.73
0 1 -13 3.87 5.15
0 1 -13 3.53 1.77
0 1 -13 3.99 1.19
0 -1 13 2.67 1.54
0 1 -13 4.27 1.76
0 1 -12 27.35 4.20
0 1 -12 25.38 2.94
0 1 -12 25.76 4.04
0 1 -12 19.21 8.29
0 1 -11 111.10 17.22
0 1 -11 114.92 8.00
0 1 -11 126.07 10.05
0 1 -10 239.69 14.27
0 -1 10 241.64 15.60
0 1 -10 251.19 16.38
0 1 -9 824.98 44.71
0 1 -9 854.60 48.26
0 1 -9 945.87 47.03
0 -1 9 856.77 46.05
0 1 -8 242.61 13.46
0 -1 8 232.01 14.32
0 1 -8 219.08 16.53
0 1 -8 233.03 16.16
0 1 -7 27.26 2.59
0 1 -7 25.78 3.82
0 1 -6 195.18 13.26
0 -1 6 187.40 11.71
0 1 -6 209.86 11.19
0 1 -5 18.37 2.79
0 -1 5 16.39 1.98
0 -1 4 11.25 1.32
0 1 -4 6.23 1.71
0 -1 3 1203.71 61.73
0 1 -3 1319.33 63.06
0 1 -2 360.42 18.22
0 1 -2 374.42 18.23
0 -1 2 321.70 17.62
0 1 -2 371.21 18.63
0 -1 1 2510.70 125.02
0 1 0 588.37 30.20
0 1 1 345.47 18.10
0 1 1 335.09 17.58
0 1 1 325.59 17.49
0 1 2 189.44 10.34
0 1 2 185.07 11.36
0 1 3 214.34 13.21
0 -1 -4 1086.76 58.68
0 1 4 1175.79 59.47
0 1 5 -0.37 1.44
0 -1 -5 0.33 1.25
0 -1 -6 701.98 39.33
0 -1 -7 67.41 7.40
0 1 7 89.46 8.40
0 -1 -8 61.22 5.03
0 -1 -8 44.22 4.73
0 1 8 50.38 6.37
0 -1 -8 41.25 5.78
0 1 8 54.12 5.07
0 -1 -8 41.68 5.94
0 -1 -9 4.02 1.79
0 -1 -9 2.61 1.48
0 -1 -9 2.30 1.51
0 -1 -9 0.61 1.46
0 -1 -10 14.93 3.03
0 -1 -10 17.37 2.78
0 -1 -11 86.78 6.44
0 -1 -11 72.27 7.07
0 -1 -12 60.65 11.00
0 -1 -12 59.66 4.91
0 1 12 55.91 5.57
0 -1 -13 118.91 7.48
0 -1 -13 105.25 11.83
0 1 13 113.92 8.19
0 -1 -14 44.63 6.60
0 1 14 112.06 6.06
0 2 -15 32.70 5.05
0 2 -14 47.23 3.30
0 -2 14 35.00 3.23
0 2 -14 39.37 4.10
0 2 -13 27.86 8.64
0 2 -13 27.08 3.93
0 2 -13 25.21 4.03
0 2 -13 27.23 2.77
0 2 -12 58.59 6.36
0 2 -12 67.49 6.90
0 2 -12 65.32 13.56
0 2 -12 54.85 4.69
0 2 -11 450.64 26.37
0 2 -11 382.11 36.21
0 2 -11 429.22 23.66
0 2 -10 298.51 17.43
0 -2 10 324.53 18.95
0 2 -10 335.23 20.05
0 -2 9 82.68 6.62
0 2 -9 73.55 5.56
0 2 -9 86.86 8.28
0 2 -8 15.22 1.91
0 2 -8 11.94 2.30
0 2 -8 16.19 3.35
0 2 -7 9.90 1.43
0 2 -7 12.86 2.83
0 2 -6 19.81 3.15
0 2 -6 16.85 1.74
0 2 -5 0.86 1.15
0 2 -5 1.62 0.66
0 2 -5 0.94 0.67
0 2 -4 180.11 11.51
0 2 -3 10.04 1.95
0 2 -3 10.23 1.78
0 -2 3 7.41 1.03
0 2 -2 4021.73 207.71
0 2 -2 4631.04 209.56
0 2 -2 4506.47 209.45
0 -2 2 4174.07 208.37
0 2 -1 2884.27 144.23
0 2 0 1194.28 59.52
0 2 0 1125.58 59.66
0 2 1 946.06 50.19
0 2 1 1004.43 50.44
0 2 2 4.89 1.80
0 2 2 3.35 1.22
0 2 3 1114.10 59.13
0 2 4 609.12 34.80
0 2 5 152.29 11.98
0 -2 -5 141.70 11.07
0 -2 -6 7.67 2.49
0 2 6 10.48 3.07
0 2 7 26.35 4.93
0 -2 -7 31.78 5.04
0 -2 -8 1.14 1.22
0 -2 -8 1.87 1.76
0 2 8 0.73 1.74
0 -2 -9 65.05 6.11
0 -2 -10 112.03 9.06
0 -2 -11 103.77 7.40
0 2 11 93.81 7.98
0 -2 -12 51.91 4.26
0 2 12 43.99 4.66
0 2 13 103.84 7.60
0 -2 -13 115.89 7.08
0 2 14 63.54 4.37
0 3 -15 30.46 5.03
0 3 -14 2.85 1.90
0 3 -14 1.36 1.42
0 3 -13 1.88 1.80
0 3 -13 3.04 1.90
0 3 -13 -1.43 5.90
0 3 -13 1.96 0.98
0 3 -12 146.98 11.45
0 3 -12 135.34 8.69
0 3 -12 133.48 10.81
0 3 -11 268.42 16.17
0 3 -11 324.02 19.22
0 3 -11 318.92 30.58
0 -3 11 279.17 17.37
0 3 -10 285.91 17.44
0 3 -10 246.38 26.40
0 -3 10 256.74 15.86
0 3 -10 243.91 14.67
0 3 -9 80.85 14.24
0 -3 9 101.34 7.54
0 3 -9 99.92 6.71
0 3 -8 20.28 7.17
0 3 -8 25.57 2.55
0 3 -7 104.57 6.52
0 3 -6 332.89 17.58
0 3 -6 325.50 18.82
0 3 -5 763.80 38.86
0 -3 4 83.42 5.31
0 -3 3 6.29 1.27
0 3 -3 1.67 1.24
0 -3 2 2462.98 124.53
0 3 -2 2450.19 125.68
0 3 -2 2453.97 124.00
0 3 -2 2544.57 125.94
0 3 -1 31.70 3.26
0 3 -1 32.17 3.74
0 3 0 65.04 5.70
0 3 0 59.64 5.29
0 3 0 58.89 5.31
0 3 1 72.54 6.09
0 3 1 62.28 5.65
0 3 2 207.79 13.22
0 3 2 196.60 13.76
0 3 3 2469.17 127.76
0 3 4 67.25 7.51
0 3 5 37.11 5.83
0 -3 -6 47.54 3.89
0 -3 -6 39.59 5.86
0 3 7 13.02 3.99
0 3 7 19.49 2.20
0 -3 -7 20.46 4.43
0 -3 -8 165.73 14.43
0 3 8 166.97 15.67
0 3 9 22.70 5.28
0 3 9 14.20 2.93
0 3 10 333.63 20.46
0 -3 -10 348.17 21.23
0 3 11 42.06 4.68
0 -3 -11 36.89 4.53
0 -3 -12 75.94 5.38
0 3 12 62.61 5.71
0 3 13 47.05 3.99
0 4 -15 13.14 1.80
0 4 -15 14.79 3.40
0 4 -14 144.42 10.01
0 4 -14 143.34 10.00
0 4 -13 416.05 25.24
0 4 -13 459.95 35.48
0 4 -12 23.53 9.34
0 4 -12 13.65 1.99
0 4 -12 16.79 3.79
0 4 -11 0.18 0.93
0 4 -11 8.99 7.91
0 4 -10 2.52 1.11
0 4 -10 4.91 2.31
0 4 -10 0.73 1.91
0 4 -9 4.87 6.25
0 4 -9 4.17 1.29
0 4 -9 5.58 2.02
0 4 -8 33.20 9.10
0 4 -8 27.49 3.57
0 4 -8 25.99 5.13
0 4 -8 32.27 2.91
0 4 -7 6.60 1.28
0 4 -6 947.59 48.82
0 4 -6 992.41 51.74
0 4 -5 483.47 25.11
0 -4 4 502.08 27.58
0 4 -4 518.84 26.50
0 4 -3 270.10 17.53
0 -4 3 283.96 16.08
0 4 -3 264.61 14.84
0 4 -2 219.73 13.07
0 -4 2 209.57 13.40
0 4 -1 796.94 43.13
0 4 -1 767.80 41.85
0 4 0 477.54 28.20
0 4 0 484.94 27.72
0 4 1 883.55 47.95
0 4 1 860.74 47.79
0 4 2 2728.26 140.06
0 4 3 621.89 35.07
0 4 3 561.86 29.51
0 4 4 25.53 5.27
0 4 5 10.88 3.56
0 4 6 116.30 6.97
0 4 6 103.54 7.53
0 4 6 89.31 7.25
0 -4 -6 95.65 6.99
0 -4 -6 111.35 11.11
0 4 7 474.93 32.48
0 -4 -7 446.69 24.92
0 4 7 416.75 25.29
0 -4 -7 440.69 30.25
0 4 7 475.28 24.50
0 4 8 19.45 5.48
0 4 8 25.00 3.57
0 -4 -8 29.49 3.61
0 4 8 22.74 2.71
0 -4 -8 22.94 5.06
0 4 9 223.55 19.96
0 -4 -10 51.09 6.01
0 -4 -11 39.69 4.58
0 -4 -12 2.01 1.17
0 5 -15 86.49 5.65
0 5 -14 51.87 4.71
0 5 -14 46.12 4.69
0 5 -13 33.42 4.53
0 5 -13 39.16 4.52
0 5 -12 171.94 12.28
0 5 -12 168.78 21.29
0 5 -12 160.73 12.62
0 5 -11 -3.53 7.98
0 5 -11 4.47 2.22
0 5 -10 2.88 1.84
0 5 -10 0.80 1.81
0 5 -10 0.70 1.03
0 5 -10 1.78 6.30
0 5 -9 20.66 3.35
0 5 -9 20.79 2.49
0 5 -9 25.54 5.50
0 5 -8 21.19 3.15
0 5 -8 21.64 5.33
0 5 -8 23.34 2.51
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0 5 -7 569.81 31.41
0 5 -7 553.44 42.64
0 5 -7 563.52 32.07
0 5 -7 601.64 36.91
0 5 -7 635.80 31.37
0 5 -7 624.53 32.67
0 5 -6 6.19 1.18
0 5 -5 131.44 7.99
0 5 -4 161.81 9.53
0 -5 4 160.53 10.89
0 -5 3 6.07 1.99
0 5 -3 6.78 1.39
0 5 -3 7.39 1.58
0 5 -3 9.37 2.96
0 -5 2 62.51 6.17
0 5 -1 91.93 7.81
0 5 -1 82.18 8.58
0 5 -1 83.59 5.70
0 5 0 552.23 29.56
0 5 0 600.32 33.25
0 5 0 573.45 33.79
0 5 1 521.97 30.13
0 5 1 457.77 29.49
0 5 1 483.74 25.71
0 5 2 66.03 4.76
0 5 2 66.16 7.99
0 5 3 144.44 8.73
0 5 4 23.85 2.54
0 5 4 30.43 6.19
0 5 4 21.34 3.00
0 5 5 104.95 6.79
0 5 5 88.65 7.01
0 5 5 97.19 7.52
0 5 6 24.87 3.37
0 5 6 22.45 5.54
0 5 6 21.13 3.10
0 5 6 21.05 2.68
0 -5 -6 17.41 2.65
0 5 7 72.77 6.45
0 5 7 77.67 11.02
0 5 7 78.56 5.94
0 -5 -7 101.07 11.10
0 -5 -7 84.90 6.58
0 5 7 74.24 6.46
0 5 8 1057.06 55.95
0 -5 -8 1185.98 57.42
0 -5 -8 995.66 61.79
0 5 8 1089.08 65.84
0 5 8 1057.79 57.07
0 5 9 325.21 19.73
0 5 9 351.96 21.08
0 5 10 -0.26 1.42
0 -5 -10 0.74 1.86
0 -5 -10 0.52 1.20
0 5 11 98.14 6.67
0 -5 -11 78.79 6.74
0 -5 -12 12.40 1.62
0 6 -13 26.04 3.45
0 6 -12 8.12 2.80
0 6 -12 16.11 2.97
0 6 -11 1.11 1.67
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0 6 -10 117.96 9.16
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0 6 -9 6.24 3.63
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0 6 -8 169.30 11.28
0 6 -8 171.17 20.74
0 6 -8 174.09 15.42
0 6 -7 5.80 1.79
0 6 -7 3.00 1.93
0 6 -7 4.56 1.78
0 6 -7 3.96 1.17
0 6 -7 3.59 1.17
0 6 -7 5.27 3.22
0 6 -6 29.06 5.80
0 6 -6 27.85 2.74
0 6 -6 26.87 2.62
0 6 -6 22.23 2.49
0 6 -6 26.44 3.18
0 6 -5 60.16 7.93
0 6 -5 54.21 4.25
0 6 -5 62.55 4.67
0 6 -4 36.95 3.38
0 -6 4 32.21 4.25
0 -6 3 297.12 18.52
0 6 -3 290.94 15.93
0 6 -3 255.31 16.79
0 6 -2 222.44 15.48
0 -6 2 245.92 16.36
0 6 -1 371.90 20.43
0 6 0 357.55 19.66
0 6 0 350.09 23.51
0 6 1 421.84 22.79
0 6 1 403.39 27.46
0 6 2 246.68 18.99
0 6 2 240.15 13.62
0 6 2 229.42 14.30
0 6 2 225.71 13.42
0 6 3 156.25 9.71
0 6 3 153.41 9.59
0 6 3 148.06 10.40
0 6 3 150.03 9.45
0 6 4 131.17 8.43
0 6 4 128.06 9.33
0 6 4 121.12 7.97
0 6 4 123.94 8.53
0 6 4 126.94 11.88
0 6 5 116.29 9.03
0 6 5 121.18 8.51
0 6 5 115.35 8.06
0 6 5 133.06 14.34
0 6 6 262.07 15.58
0 6 6 259.97 16.06
0 -6 -6 279.10 16.00
0 6 6 247.91 22.71
0 -6 -6 306.85 23.06
0 6 6 249.36 16.43
0 6 7 441.63 33.07
0 -6 -7 480.22 31.69
0 6 7 443.88 24.89
0 -6 -7 404.21 29.94
0 6 7 426.28 25.06
0 -6 -7 470.56 24.96
0 6 7 415.58 24.12
0 6 8 310.17 19.04
0 6 8 293.31 18.29
0 6 9 140.43 10.29
0 -6 -9 150.39 11.92
0 -6 -10 5.87 2.33
0 6 10 7.03 1.76
0 -6 -10 7.62 1.71
0 -6 -11 0.99 1.03
0 -6 -11 1.76 1.30
0 7 -14 -0.14 0.68
0 7 -14 -0.52 2.37
0 7 -13 11.25 1.95
0 7 -13 15.50 2.52
0 7 -12 28.14 3.82
0 7 -12 28.10 3.51
0 7 -11 74.95 7.27
0 7 -11 94.04 7.27
0 7 -11 82.91 7.70
0 7 -10 103.36 8.31
0 7 -9 260.75 15.25
0 7 -9 222.77 14.15
0 7 -9 212.65 14.45
0 7 -8 2.91 1.56
0 7 -8 5.59 1.89
0 7 -8 7.55 4.20
0 7 -7 3.44 1.47
0 7 -7 -0.83 3.75
0 7 -7 1.45 1.73
0 7 -7 3.27 1.19
0 7 -7 2.14 1.54
0 7 -7 3.13 1.11
0 7 -6 39.68 6.69
0 7 -6 41.49 3.57
0 7 -6 45.40 7.68
0 7 -6 36.94 3.50
0 7 -6 43.13 4.14
0 7 -6 43.41 3.89
0 7 -5 52.99 4.00
0 7 -5 51.92 4.44
0 7 -5 44.75 3.92
0 7 -5 53.98 3.91
0 7 -4 562.72 28.65
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9 2 1 142.35 9.10
-9 -2 -1 143.84 9.51
-9 -2 -1 124.42 8.81
-9 -2 -1 122.17 9.72
-9 -2 -2 3.64 1.65
-9 -2 -2 4.59 1.37
-9 -2 -2 3.74 2.09
-9 -2 -3 93.74 7.54
-9 -2 -4 49.27 4.78
-9 -2 -5 41.62 3.47
-9 -2 -5 42.61 3.99
-9 -2 -6 2.31 0.94
-9 -3 12 13.84 1.54
9 3 -11 127.43 10.15
9 3 -11 112.52 7.57
9 3 -10 124.31 8.07
9 3 -9 136.39 8.14
9 3 -8 51.83 3.93
-9 -3 8 46.18 4.04
9 3 -7 26.69 2.67
9 3 -7 19.18 2.69
9 3 -6 163.89 10.75
9 3 -6 164.18 10.06
9 3 -5 6.71 1.62
9 3 -5 9.16 2.15
9 3 -4 100.34 6.60
9 3 -3 14.17 1.87
9 3 -3 10.56 2.36
9 3 -2 42.07 3.63
9 3 -2 54.00 4.84
9 3 -1 97.68 6.47
9 3 -1 107.56 7.65
9 3 0 509.91 27.62
9 3 0 576.94 28.92
-9 -3 0 516.93 28.83
9 3 1 7.19 1.15
-9 -3 -1 7.20 1.93
-9 -3 -1 5.93 1.54
-9 -3 -1 4.84 1.77
-9 -3 -2 20.63 2.60
-9 -3 -2 13.20 2.43
-9 -3 -3 63.54 4.75
-9 -3 -3 53.25 4.80
-9 -3 -4 48.78 3.83
-9 -3 -4 52.08 4.14
-9 -3 -5 0.10 0.66
-9 -4 11 76.95 4.83
9 4 -11 67.52 6.09
9 4 -10 57.52 4.29
9 4 -9 28.74 4.74
9 4 -9 37.99 3.37
9 4 -9 27.77 2.48
9 4 -8 13.02 3.86
9 4 -8 11.36 1.60
-9 -4 8 10.73 1.60
9 4 -7 27.30 2.66
9 4 -6 80.76 5.63
9 4 -5 24.02 2.59
9 4 -4 65.76 4.74
9 4 -4 69.42 5.06
9 4 -3 27.35 2.60
9 4 -2 8.82 1.44
9 4 -1 0.23 0.74
9 4 0 34.58 2.73
9 4 1 3.44 0.78
-9 -4 -1 2.05 1.03
-9 -4 -2 123.31 7.66
9 5 -10 -0.20 0.99
9 5 -10 -0.33 0.54
9 5 -9 9.22 2.23
9 5 -9 7.68 1.34
9 5 -8 51.31 5.22
9 5 -8 55.18 3.29
9 5 -7 39.88 4.76
9 5 -7 42.02 3.17
9 5 -6 20.70 2.11
9 5 -5 44.55 3.52
9 5 -4 16.08 1.96
9 5 -3 0.81 0.68
9 5 -3 1.91 0.94
9 5 -2 41.83 3.08
9 5 -1 46.55 3.22
9 5 -1 47.59 3.72
9 5 0 31.37 2.33
-9 -5 0 35.34 2.73
9 6 -7 47.27 3.07
9 6 -6 51.79 3.32
-9 -6 6 46.82 3.40
9 6 -5 11.95 1.32
9 6 -4 8.02 1.08
9 6 -3 69.24 4.32
9 6 -2 21.35 1.81
9 6 -1 36.42 2.49
-10 11 3 1.66 0.73
-10 11 2 7.05 1.16
-10 10 6 24.94 2.22
-10 10 5 0.53 0.82
-10 10 4 17.65 1.80
-10 10 3 15.77 2.13
-10 10 3 15.43 1.87
-10 10 2 208.32 12.11
-10 10 2 208.12 11.91
-10 10 1 13.28 1.90
-10 10 1 14.05 1.84
-10 10 0 12.45 2.78
-10 10 0 12.09 1.67
-10 10 0 16.89 3.11
-10 10 -1 41.36 4.99
-10 10 -1 45.85 5.24
-10 10 -1 52.46 3.81
-10 10 -2 6.28 2.18
-10 10 -2 7.14 2.28
-10 10 -2 10.12 1.40
-10 10 -3 7.12 1.99
-10 10 -3 4.98 1.94
-10 10 -4 11.55 2.16
-10 10 -5 39.58 3.43
-10 10 -5 37.70 3.48
-10 9 7 -0.11 0.77
-10 9 6 0.16 0.99
-10 9 5 20.20 2.54
-10 9 5 17.03 1.98
-10 9 4 45.64 4.25
-10 9 4 51.59 3.96
-10 9 3 59.81 4.63
-10 9 2 60.19 4.89
-10 9 2 56.62 4.60
-10 9 1 5.69 2.43
-10 9 1 5.95 1.48
-10 9 1 1.23 2.02
-10 9 1 5.40 1.47
-10 9 0 58.68 6.59
-10 9 0 73.49 5.11
-10 9 0 51.71 6.39
-10 9 -1 5.68 2.27
-10 9 -1 7.56 2.86
-10 9 -1 5.93 1.47
-10 9 -2 13.04 3.21
-10 9 -2 12.68 3.32
-10 9 -2 16.86 2.03
-10 9 -3 9.39 2.61
-10 9 -3 9.11 2.75
-10 9 -3 9.35 1.40
-10 9 -4 69.09 6.23
-10 9 -4 65.43 6.06
-10 9 -5 355.06 20.25
-10 9 -6 190.51 11.27
-10 9 -6 193.57 11.31
-10 8 8 12.08 1.60
10 -8 -8 8.57 1.77
-10 8 7 13.98 2.03
-10 8 7 12.53 1.47
-10 8 6 60.41 5.33
-10 8 6 66.92 5.06
-10 8 6 54.45 4.09
-10 8 5 53.55 5.26
-10 8 5 72.28 5.50
-10 8 5 63.78 4.76
-10 8 4 407.15 24.69
-10 8 4 491.17 25.01
-10 8 4 444.53 24.23
-10 8 3 150.19 10.23
-10 8 3 165.38 10.11
-10 8 2 3.09 2.27
-10 8 2 4.70 1.74
-10 8 2 8.86 3.00
-10 8 2 5.01 1.55
-10 8 1 4.65 2.60
-10 8 1 8.19 3.01
-10 8 1 8.18 1.88
-10 8 0 0.47 2.31
-10 8 0 -0.46 2.06
-10 8 0 0.20 1.09
-10 8 -1 27.47 4.68
-10 8 -1 25.73 2.87
-10 8 -1 27.13 4.66
-10 8 -1 25.80 3.00
-10 8 -2 6.68 2.90
-10 8 -2 6.74 2.67
-10 8 -2 4.79 1.35
-10 8 -3 8.64 3.03
-10 8 -3 13.18 2.95
-10 8 -3 11.63 1.66
-10 8 -4 374.93 22.58
-10 8 -4 373.24 22.37
-10 8 -5 278.08 16.97
-10 8 -6 23.36 3.05
-10 8 -6 16.62 2.59
-10 7 10 -0.24 0.39
10 -7 -9 0.95 1.26
-10 7 8 1.29 1.32
-10 7 8 0.89 0.84
-10 7 7 75.09 6.60
-10 7 7 81.86 6.00
-10 7 6 300.54 18.67
-10 7 6 344.06 18.20
-10 7 6 294.59 17.11
-10 7 5 356.95 20.33
-10 7 5 327.76 18.92
-10 7 4 180.09 11.76
-10 7 4 164.56 10.72
-10 7 3 0.57 1.55
-10 7 3 5.10 2.45
-10 7 3 5.64 1.69
-10 7 2 2.09 1.55
-10 7 2 2.82 2.19
-10 7 2 1.35 2.04
-10 7 2 1.39 1.42
-10 7 1 61.80 5.02
-10 7 1 49.52 6.43
-10 7 1 42.90 6.13
-10 7 0 0.50 2.35
-10 7 0 1.86 2.11
-10 7 0 2.45 1.35
-10 7 -1 13.57 3.62
-10 7 -1 10.53 3.45
-10 7 -1 16.14 2.38
-10 7 -2 9.71 3.32
-10 7 -2 19.32 3.88
-10 7 -2 16.92 2.34
-10 7 -3 211.59 14.79
-10 7 -3 187.88 13.99
-10 7 -3 201.90 11.73
-10 7 -4 96.95 8.58
-10 7 -4 90.16 8.01
-10 7 -5 43.26 5.06
-10 7 -5 42.83 4.91
-10 7 -6 13.67 2.49
-10 7 -7 20.90 2.63
10 -6 -10 8.78 2.18
-10 6 9 11.08 2.42
-10 6 8 14.13 2.06
-10 6 7 64.92 5.14
-10 6 7 54.15 4.26
-10 6 6 112.19 8.65
-10 6 6 96.30 6.90
-10 6 5 255.71 14.98
-10 6 5 199.88 13.00
-10 6 4 39.53 4.02
-10 6 3 19.46 3.85
-10 6 3 26.28 3.44
-10 6 3 23.96 3.16
-10 6 2 55.17 6.62
-10 6 2 65.98 5.83
-10 6 2 67.34 5.59
-10 6 1 47.59 6.21
-10 6 1 34.16 5.07
-10 6 0 441.93 27.36
-10 6 0 399.17 26.29
-10 6 0 454.71 24.90
-10 6 0 446.21 24.46
-10 6 0 434.07 26.38
-10 6 -1 6.74 2.94
-10 6 -1 3.07 2.44
-10 6 -1 7.54 1.73
-10 6 -1 4.84 2.41
-10 6 -2 13.71 3.76
-10 6 -2 14.08 3.43
-10 6 -2 10.76 1.97
-10 6 -3 16.42 4.05
-10 6 -3 15.74 3.44
-10 6 -3 12.11 1.88
-10 6 -3 20.40 3.53
-10 6 -4 84.37 8.25
-10 6 -4 85.32 7.77
-10 6 -4 91.37 7.43
-10 6 -5 81.77 7.41
-10 6 -5 83.30 6.94
-10 6 -5 66.72 6.09
-10 6 -6 39.07 4.61
-10 6 -6 33.54 3.81
10 -5 -11 4.21 1.57
10 -5 -10 13.40 2.89
-10 5 9 34.87 4.25
-10 5 8 247.54 15.38
-10 5 8 226.16 13.68
-10 5 7 79.68 5.69
-10 5 6 52.01 4.51
-10 5 5 3.63 1.62
-10 5 5 2.54 1.38
-10 5 4 22.05 3.20
-10 5 4 27.45 3.27
-10 5 3 35.76 4.21
-10 5 3 42.13 4.27
-10 5 2 8.14 2.87
-10 5 2 14.88 2.69
-10 5 2 10.90 2.22
-10 5 2 11.21 4.51
-10 5 1 248.32 17.81
-10 5 1 269.59 17.56
-10 5 1 263.42 22.86
-10 5 0 8.67 3.26
-10 5 0 13.50 2.60
-10 5 0 10.86 2.23
-10 5 0 9.35 3.02
-10 5 -1 56.12 6.81
-10 5 -1 49.88 4.84
-10 5 -1 46.94 4.48
-10 5 -1 51.17 6.02
-10 5 -2 127.37 11.36
-10 5 -2 121.21 10.21
-10 5 -2 139.43 9.16
-10 5 -2 134.27 8.78
-10 5 -2 134.73 10.56
-10 5 -3 58.02 6.87
-10 5 -3 61.62 6.12
-10 5 -3 51.89 4.31
-10 5 -4 149.67 12.30
-10 5 -4 161.97 11.59
-10 5 -4 176.65 11.79
-10 5 -5 3.61 2.23
-10 5 -5 1.97 1.48
-10 5 -5 4.75 1.89
-10 5 -6 47.42 5.08
-10 5 -6 35.58 3.86
-10 5 -6 39.46 3.95
-10 5 -7 74.32 5.12
10 -4 -11 29.75 3.85
-10 4 10 63.55 5.65
-10 4 9 213.23 13.94
-10 4 8 125.97 9.69
-10 4 7 8.12 2.47
-10 4 7 4.53 1.48
-10 4 7 5.63 1.47
-10 4 6 9.28 2.02
-10 4 6 8.59 1.87
-10 4 5 104.86 7.87
-10 4 4 23.55 3.28
-10 4 4 17.10 5.13
-10 4 3 21.52 7.76
-10 4 3 36.10 4.06
-10 4 3 22.32 6.20
-10 4 2 141.42 10.01
-10 4 2 120.11 20.14
-10 4 2 148.42 11.25
-10 4 1 34.73 5.10
-10 4 1 34.05 10.57
-10 4 1 37.59 5.12
-10 4 1 51.98 8.82
-10 4 0 56.76 6.77
-10 4 0 58.06 5.36
-10 4 0 58.99 6.47
-10 4 0 47.36 8.77
-10 4 -1 0.51 2.61
-10 4 -1 2.08 1.45
-10 4 -1 1.59 1.14
-10 4 -1 1.68 2.10
-10 4 -2 12.27 3.43
-10 4 -2 13.96 2.37
-10 4 -2 14.45 2.20
-10 4 -2 13.79 3.34
-10 4 -3 162.78 13.13
-10 4 -3 167.54 10.57
-10 4 -3 175.02 10.29
-10 4 -3 164.07 12.18
-10 4 -4 17.42 3.85
-10 4 -5 81.20 8.07
-10 4 -5 98.68 7.55
-10 4 -6 158.46 11.45
-10 4 -6 165.70 10.59
-10 4 -7 97.21 6.79
-10 4 -7 72.02 5.46
10 -3 -12 2.73 1.26
10 -3 -11 128.67 9.70
-10 3 10 252.65 15.37
-10 3 9 3.38 2.05
-10 3 8 38.41 4.55
-10 3 8 23.96 2.59
-10 3 7 23.76 2.80
-10 3 7 19.33 2.75
-10 3 6 109.34 8.01
-10 3 5 34.71 3.99
-10 3 4 26.28 3.49
-10 3 4 19.03 5.94
-10 3 3 121.02 8.90
-10 3 3 122.32 9.61
-10 3 3 106.99 13.83
-10 3 2 115.22 8.68
-10 3 2 119.37 9.70
-10 3 1 36.08 4.85
-10 3 1 30.50 6.95
-10 3 0 30.81 4.86
-10 3 0 34.09 3.95
-10 3 0 26.66 4.48
-10 3 -1 34.72 5.45
-10 3 -1 45.30 4.38
-10 3 -1 40.24 5.33
-10 3 -2 27.62 4.85
-10 3 -2 34.93 3.66
-10 3 -2 33.04 3.43
-10 3 -2 37.88 4.92
-10 3 -3 1.43 2.65
-10 3 -3 1.14 1.08
-10 3 -3 2.52 0.94
-10 3 -3 4.55 2.46
-10 3 -4 28.73 4.64
-10 3 -4 25.54 4.03
-10 3 -5 45.12 5.45
-10 3 -6 23.87 3.83
-10 3 -6 28.70 3.40
-10 3 -7 -0.43 1.41
-10 3 -7 0.14 0.78
10 -2 -12 6.88 1.66
10 -2 -11 -0.61 1.57
-10 2 10 33.64 3.68
10 -2 -10 26.74 4.40
-10 2 9 91.50 6.76
-10 2 9 110.30 8.09
-10 2 8 80.53 6.08
10 -2 -8 78.60 5.91
-10 2 8 74.88 5.50
10 -2 -7 7.99 1.96
-10 2 7 10.66 1.98
10 -2 -6 166.57 11.64
-10 2 6 180.43 11.45
-10 2 5 154.56 10.54
-10 2 4 165.41 24.28
-10 2 4 203.88 12.99
-10 2 3 2.20 3.33
-10 2 3 1.15 1.63
-10 2 3 3.43 1.87
-10 2 2 45.88 12.21
-10 2 2 58.67 5.43
-10 2 2 56.41 6.10
-10 2 1 131.91 9.52
-10 2 1 120.90 19.58
-10 2 1 139.25 10.61
-10 2 0 104.94 9.06
-10 2 0 94.86 7.51
-10 2 0 95.32 8.50
10 -2 1 29.03 3.72
-10 2 -1 21.81 4.36
-10 2 -1 31.28 3.58
-10 2 -1 33.67 4.67
10 -2 2 329.15 18.70
-10 2 -2 320.42 18.35
-10 2 -2 304.87 19.94
-10 2 -3 160.40 10.00
-10 2 -3 171.86 12.00
-10 2 -4 70.70 6.52
-10 2 -5 121.12 8.86
-10 2 -6 33.28 3.98
-10 2 -7 68.59 5.33
-10 2 -7 73.68 4.93
-10 1 11 3.83 1.13
10 -1 -11 3.05 1.57
-10 1 10 28.28 3.01
-10 1 10 31.93 3.31
10 -1 -10 23.28 3.91
-10 1 9 193.85 12.12
-10 1 9 200.75 12.70
10 -1 -8 23.50 2.79
-10 1 8 18.97 2.42
10 -1 -7 225.31 13.94
-10 1 7 224.55 13.59
10 -1 -6 145.44 9.97
-10 1 6 130.99 9.35
10 -1 -5 113.81 8.91
-10 1 5 123.48 8.79
-10 1 4 75.24 6.43
10 -1 -3 77.23 6.69
-10 1 3 63.86 6.00
10 -1 -2 230.72 14.70
-10 1 2 222.19 14.79
10 -1 -1 55.39 5.53
-10 1 1 55.47 5.30
-10 1 1 51.40 5.69
10 -1 0 53.23 5.30
-10 1 0 51.36 4.97
-10 1 0 53.67 5.80
10 -1 1 78.28 6.32
-10 1 -1 70.95 5.95
-10 1 -1 80.01 7.37
10 -1 2 55.21 4.89
-10 1 -2 59.23 4.87
-10 1 -2 60.48 6.11
-10 1 -3 29.55 4.22
-10 1 -4 216.06 13.91
-10 1 -5 3.13 1.73
-10 1 -6 20.50 3.00
-10 1 -6 37.48 3.32
-10 0 11 7.06 1.37
-10 0 10 42.84 3.87
-10 0 9 30.04 3.29
10 0 -8 188.39 11.45
-10 0 8 188.17 11.25
10 0 -7 92.75 7.07
-10 0 7 96.51 6.95
10 0 -6 118.98 8.85
-10 0 6 124.47 8.66
10 0 -5 -0.29 1.71
-10 0 5 0.27 1.36
-10 0 4 1.65 1.67
10 0 -3 184.39 12.28
-10 0 3 176.67 11.88
10 0 -2 43.36 4.76
10 0 -1 26.44 3.51
-10 0 1 25.78 3.42
-10 0 1 26.35 3.70
10 0 0 51.46 4.99
-10 0 0 55.18 4.97
-10 0 0 53.73 5.54
10 0 1 37.56 3.95
-10 0 -1 38.59 3.89
-10 0 -1 43.35 4.84
-10 0 -2 0.17 0.97
-10 0 -2 1.91 1.80
-10 0 -3 2.90 1.89
-10 0 -4 5.70 1.93
-10 0 -5 31.75 3.36
-10 0 -6 19.48 2.12
-10 -1 11 23.04 2.37
-10 -1 10 34.40 3.34
10 1 -9 175.30 10.38
10 1 -8 109.38 6.83
-10 -1 8 89.27 6.42
10 1 -7 55.64 4.78
-10 -1 7 51.29 4.58
10 1 -6 3.93 1.69
-10 -1 6 5.35 1.70
10 1 -5 17.27 2.70
-10 -1 5 14.35 2.59
-10 -1 4 155.85 10.56
10 1 -3 95.68 7.38
-10 -1 3 85.89 7.01
10 1 -2 1.62 1.41
10 1 -1 100.30 7.44
-10 -1 1 94.31 7.24
10 1 0 25.93 3.29
-10 -1 0 28.97 3.27
-10 -1 0 30.04 3.62
10 1 1 2.42 1.23
-10 -1 -1 0.37 1.03
-10 -1 -1 1.61 1.51
-10 -1 -2 36.06 4.09
-10 -1 -3 6.98 1.92
-10 -1 -4 35.74 3.58
-10 -1 -5 59.33 4.33
-10 -2 11 106.53 6.01
10 2 -11 74.61 6.98
-10 -2 10 82.02 4.70
10 2 -10 42.32 3.54
10 2 -9 31.29 2.95
-10 -2 8 59.77 4.37
10 2 -7 1.23 0.66
10 2 -7 1.11 1.07
-10 -2 7 3.21 1.26
10 2 -6 29.64 3.25
10 2 -6 24.24 2.38
-10 -2 6 29.41 3.24
10 2 -5 24.92 3.23
10 2 -5 24.97 2.50
-10 -2 5 33.61 3.52
10 2 -4 9.64 1.57
-10 -2 4 11.08 2.28
10 2 -3 222.60 13.37
10 2 -3 208.94 12.14
10 2 -2 252.38 15.02
-10 -2 2 249.61 15.02
10 2 -1 53.49 4.74
-10 -2 1 56.96 4.85
10 2 0 2.55 1.20
-10 -2 0 2.19 1.16
-10 -2 -1 49.87 3.82
-10 -2 -1 43.23 4.02
-10 -2 -2 28.54 2.95
-10 -2 -3 55.17 4.26
10 3 -9 22.43 3.80
10 3 -9 21.50 2.22
-10 -3 8 16.39 1.76
10 3 -7 57.58 3.92
-10 -3 7 62.40 4.50
10 3 -6 77.54 5.12
-10 -3 6 85.92 5.91
10 3 -5 23.69 2.26
10 3 -5 25.15 2.86
-10 -3 5 23.48 2.82
10 3 -4 9.68 1.47
10 3 -4 13.47 2.14
10 3 -3 9.16 1.41
10 3 -3 11.75 1.98
-10 -3 2 15.42 2.25
-10 -3 1 58.87 4.60
-10 -3 0 41.02 3.39
10 4 -8 16.95 2.67
10 4 -8 20.50 2.07
10 4 -7 44.02 2.92
-10 -4 7 43.10 3.22
10 4 -6 5.64 0.96
-10 -4 6 5.10 1.26
10 4 -5 7.90 1.14
-10 -4 5 10.21 1.68
10 4 -4 1.37 0.64
-10 -4 4 0.90 1.02
10 4 -3 1.45 0.72
10 4 -2 39.13 2.91
-10 -4 2 41.94 3.38
10 4 -1 53.42 3.43
-10 -4 1 50.19 3.71
10 4 0 30.48 2.20
-10 -5 6 34.49 2.47
-10 -5 5 0.26 0.60
-10 -5 4 16.56 1.70
-11 10 3 84.90 5.38
-11 10 3 86.23 5.15
-11 10 2 69.06 4.86
-11 10 2 88.43 4.98
-11 10 1 10.77 1.37
-11 10 1 15.20 1.61
-11 10 0 0.72 0.62
-11 10 -1 11.88 1.29
-11 9 6 48.63 3.46
-11 9 5 37.71 2.89
-11 9 5 25.55 2.11
-11 9 4 208.38 11.53
-11 9 3 68.43 4.93
-11 9 3 67.41 4.69
-11 9 2 112.77 7.10
-11 9 2 107.19 6.87
-11 9 1 4.78 1.23
-11 9 0 1.38 1.72
-11 9 0 1.78 0.89
-11 9 -1 23.92 3.45
-11 9 -1 29.97 2.45
-11 9 -2 11.96 2.15
-11 9 -2 13.03 1.45
-11 9 -3 35.18 3.67
-11 9 -3 26.01 2.96
-11 9 -4 22.48 2.61
-11 8 7 30.75 2.59
-11 8 6 23.84 2.31
-11 8 6 11.51 1.36
-11 8 5 253.73 13.10
-11 8 5 202.44 12.19
-11 8 4 89.20 6.10
-11 8 4 77.84 5.52
-11 8 3 0.95 0.93
-11 8 2 4.65 1.98
-11 8 2 4.42 1.42
-11 8 2 5.63 1.40
-11 8 1 6.82 2.35
-11 8 1 7.26 1.60
-11 8 0 36.50 4.74
-11 8 0 46.78 3.67
-11 8 0 30.32 4.13
-11 8 0 45.92 3.69
-11 8 -1 5.67 2.28
-11 8 -1 8.46 2.20
-11 8 -1 8.82 1.49
-11 8 -2 9.39 2.51
-11 8 -2 6.46 1.88
-11 8 -2 8.62 1.31
-11 8 -3 70.07 5.79
-11 8 -3 48.27 4.71
-11 8 -4 12.91 2.39
-11 8 -5 8.03 1.60
-11 7 7 110.35 8.13
-11 7 7 130.21 7.67
-11 7 6 235.09 14.77
-11 7 6 233.32 13.56
-11 7 5 42.47 4.35
-11 7 5 55.67 4.52
-11 7 5 45.00 3.84
-11 7 4 4.47 1.68
-11 7 4 5.22 1.39
-11 7 3 0.22 1.29
-11 7 3 1.12 1.18
-11 7 2 146.09 11.71
-11 7 2 199.83 11.09
-11 7 1 23.45 3.89
-11 7 0 9.02 2.69
-11 7 0 7.14 1.59
-11 7 -1 2.98 2.22
-11 7 -1 2.68 1.70
-11 7 -1 2.08 1.09
-11 7 -2 168.29 11.72
-11 7 -2 172.49 9.49
-11 7 -3 57.52 5.49
-11 7 -3 42.41 4.24
-11 7 -4 7.03 2.07
-11 7 -5 6.56 1.68
11 -6 -9 17.95 2.83
-11 6 8 23.92 2.30
-11 6 7 51.74 4.78
-11 6 7 44.56 3.91
-11 6 7 45.33 3.33
-11 6 6 20.87 3.09
-11 6 6 15.48 2.00
-11 6 5 50.72 4.80
-11 6 5 37.54 3.61
-11 6 4 24.73 3.43
-11 6 4 25.51 2.95
-11 6 3 17.10 2.48
-11 6 2 87.77 6.59
-11 6 1 182.47 12.92
-11 6 0 205.58 15.01
-11 6 0 234.83 13.39
-11 6 -1 15.71 3.25
-11 6 -1 10.95 1.90
-11 6 -2 182.36 13.11
-11 6 -2 189.42 10.93
-11 6 -3 25.04 3.85
-11 6 -4 142.06 10.18
-11 6 -5 1.15 1.26
-11 6 -6 22.02 2.42
11 -5 -10 38.34 3.86
-11 5 9 57.59 4.92
-11 5 8 32.72 3.71
-11 5 8 26.96 2.65
-11 5 7 0.26 0.70
-11 5 6 2.89 1.28
-11 5 5 128.80 8.69
-11 5 5 126.95 8.48
-11 5 4 51.01 4.68
-11 5 4 44.41 4.32
-11 5 3 166.36 10.51
-11 5 3 146.28 9.94
-11 5 2 69.23 5.85
-11 5 2 65.67 5.52
-11 5 1 56.11 6.13
-11 5 1 69.34 5.41
-11 5 0 54.63 5.96
-11 5 0 54.01 4.88
-11 5 0 51.77 4.60
-11 5 0 63.31 6.19
-11 5 -1 41.98 5.20
-11 5 -1 35.99 3.80
-11 5 -1 39.07 3.62
-11 5 -1 43.62 4.98
-11 5 -2 50.46 5.59
-11 5 -2 45.76 3.79
-11 5 -2 49.50 5.25
-11 5 -3 118.27 9.41
-11 5 -3 119.98 8.80
-11 5 -4 15.70 3.09
-11 5 -5 123.49 8.76
-11 5 -5 128.71 8.21
-11 5 -6 65.89 4.91
-11 4 10 67.83 5.02
-11 4 9 11.77 2.26
-11 4 8 0.53 1.48
-11 4 8 -0.56 0.82
-11 4 7 23.75 3.45
11 -4 -7 23.02 2.73
-11 4 7 17.05 2.17
-11 4 6 39.41 3.81
-11 4 6 36.72 3.55
-11 4 5 57.40 5.09
-11 4 5 59.56 4.95
-11 4 4 91.82 6.91
-11 4 4 83.57 6.54
-11 4 3 108.85 7.93
-11 4 3 104.26 7.65
-11 4 2 83.36 6.67
-11 4 1 3.53 1.62
-11 4 1 2.85 2.05
-11 4 0 5.10 2.13
-11 4 0 2.60 1.43
-11 4 0 2.68 1.38
-11 4 0 4.95 2.21
-11 4 -1 75.32 7.16
-11 4 -1 77.37 5.89
-11 4 -1 72.99 5.58
-11 4 -1 77.38 6.97
11 -4 2 74.13 6.00
-11 4 -2 77.88 7.45
-11 4 -2 92.72 6.14
-11 4 -2 86.42 5.75
-11 4 -2 88.06 7.34
-11 4 -3 -0.34 1.97
-11 4 -3 1.97 1.67
-11 4 -4 22.70 3.64
-11 4 -4 28.18 3.43
-11 4 -5 2.27 1.51
-11 4 -6 -0.14 0.74
-11 3 10 31.96 3.09
11 -3 -10 31.68 3.86
-11 3 9 3.34 1.49
-11 3 8 34.53 4.03
11 -3 -7 82.62 6.31
-11 3 7 88.32 6.15
-11 3 7 89.51 6.06
11 -3 -6 215.93 13.80
-11 3 6 235.18 13.64
-11 3 6 223.37 13.32
-11 3 5 41.30 4.12
-11 3 4 90.19 7.04
-11 3 3 2.06 1.83
-11 3 2 8.44 2.46
-11 3 1 35.65 3.96
-11 3 1 41.85 4.83
11 -3 0 124.42 9.53
-11 3 0 139.68 10.49
-11 3 -1 82.94 7.30
11 -3 1 81.85 6.41
-11 3 -1 84.75 6.20
-11 3 -1 78.62 5.87
-11 3 -1 87.08 7.36
-11 3 -2 32.71 4.36
11 -3 2 29.55 3.15
-11 3 -2 33.79 3.23
-11 3 -2 31.89 2.87
-11 3 -2 37.48 4.33
-11 3 -3 108.74 8.70
-11 3 -3 123.16 8.67
-11 3 -4 166.56 11.55
-11 3 -4 192.23 11.55
-11 3 -5 4.67 1.54
-11 2 10 0.81 0.89
11 -2 -10 0.89 1.28
-11 2 9 47.62 4.34
-11 2 8 56.12 4.90
-11 2 8 40.91 3.31
11 -2 -7 146.33 9.34
-11 2 7 140.61 9.00
11 -2 -6 278.72 16.89
-11 2 6 294.89 16.69
11 -2 -5 331.47 19.73
-11 2 5 343.05 19.47
-11 2 4 53.89 4.98
11 -2 -3 3.44 1.89
-11 2 3 4.30 1.82
11 -2 -2 112.01 8.39
-11 2 2 108.89 8.42
11 -2 -1 16.19 2.90
-11 2 1 15.76 2.62
-11 2 1 17.38 2.98
11 -2 0 82.46 6.45
-11 2 0 81.58 6.28
-11 2 0 78.40 6.97
11 -2 1 29.67 3.19
-11 2 -1 25.07 2.92
-11 2 -1 27.88 3.73
-11 2 -2 136.56 10.15
-11 2 -2 164.77 10.58
-11 2 -3 10.19 2.41
-11 2 -3 10.99 2.37
-11 2 -4 8.93 2.07
-11 2 -4 10.68 2.17
-11 2 -5 57.90 4.40
-11 1 9 24.56 2.73
-11 1 8 237.35 12.24
-11 1 8 167.23 10.42
11 -1 -7 87.03 6.45
-11 1 7 95.96 6.39
11 -1 -6 124.74 8.39
-11 1 6 112.62 7.95
11 -1 -5 0.50 1.28
-11 1 5 0.68 1.26
-11 1 4 1.67 1.55
11 -1 -3 88.18 7.32
-11 1 3 99.98 7.22
11 -1 -2 36.61 4.10
11 -1 -1 6.84 1.96
-11 1 1 8.25 1.90
-11 1 1 9.20 2.15
11 -1 0 10.41 1.99
-11 1 0 9.43 1.86
-11 1 0 4.74 1.90
11 -1 1 2.93 1.13
-11 1 -1 3.01 1.17
-11 1 -1 4.10 1.86
-11 1 -2 53.04 4.88
-11 1 -3 16.67 2.48
-11 1 -3 30.72 3.22
-11 1 -4 11.18 1.88
-11 0 8 129.56 7.53
-11 0 8 96.75 6.37
11 0 -7 112.36 7.19
-11 0 7 100.35 6.90
11 0 -6 11.21 2.09
-11 0 6 9.30 1.87
11 0 -5 5.40 1.76
-11 0 5 6.94 1.75
-11 0 4 84.54 6.45
11 0 -3 90.78 6.96
-11 0 3 90.41 6.76
11 0 -2 74.49 5.93
11 0 -1 0.63 1.09
-11 0 1 -0.20 1.22
11 0 0 1.06 1.00
-11 0 0 1.39 1.05
-11 0 0 0.40 1.12
-11 0 -1 0.40 0.80
-11 0 -1 0.58 1.22
-11 0 -2 9.27 1.79
-11 0 -3 27.05 2.73
11 1 -10 19.64 2.85
-11 -1 9 94.61 5.89
-11 -1 7 6.82 1.37
11 1 -6 1.56 1.00
-11 -1 6 2.16 1.11
11 1 -5 175.83 10.76
-11 -1 5 170.15 10.60
11 1 -4 208.47 12.61
-11 -1 4 208.61 12.52
11 1 -3 39.23 3.74
-11 -1 3 35.87 3.64
11 1 -2 4.50 1.45
-11 -1 2 1.66 1.25
11 1 -1 35.15 3.25
-11 -1 1 30.65 3.13
-11 -1 0 23.51 2.45
11 2 -9 0.23 1.11
-11 -2 7 1.51 0.80
-11 -2 6 10.35 1.63
11 2 -5 22.02 2.46
-11 -2 5 21.26 2.48
11 2 -4 151.75 9.46
-11 -2 4 159.04 9.52
11 2 -3 154.36 9.43
-11 -2 2 37.49 3.32
-11 -2 1 42.41 3.35
-11 -3 6 14.73 1.59
-11 -3 5 30.70 2.63
-11 -3 4 1.12 0.83
-11 -3 2 1.39 0.67
-12 9 3 0.87 0.55
-12 9 3 -0.06 0.43
-12 9 2 1.27 0.56
-12 9 0 7.05 0.92
-12 8 5 38.91 3.00
-12 8 4 2.20 0.90
-12 8 4 1.22 0.71
-12 8 3 9.68 1.52
-12 8 3 10.20 1.38
-12 8 2 0.47 0.69
-12 8 2 0.44 0.69
-12 8 1 39.72 3.03
-12 8 0 29.82 2.44
-12 8 -1 2.88 1.11
-12 8 -1 5.41 0.87
-12 7 6 4.85 1.18
-12 7 6 6.11 1.16
-12 7 5 -0.72 0.92
-12 7 5 0.13 1.04
-12 7 5 -0.10 0.71
-12 7 4 72.11 5.05
-12 7 4 69.03 4.75
-12 7 3 166.78 9.75
-12 7 2 303.06 16.59
-12 7 1 1.16 0.81
-12 7 0 20.13 1.90
-12 7 0 17.13 1.89
-12 7 -1 10.50 2.01
-12 7 -1 19.74 1.75
-12 7 -2 8.83 1.78
12 -6 -8 4.81 1.43
-12 6 7 4.61 1.24
-12 6 7 3.66 0.84
-12 6 6 4.75 1.61
-12 6 6 4.60 1.31
-12 6 6 5.01 0.98
-12 6 5 67.74 5.37
-12 6 5 72.27 4.85
-12 6 4 35.07 3.54
-12 6 4 36.13 3.15
-12 6 3 179.93 10.77
-12 6 3 171.08 10.36
-12 6 1 371.28 20.09
-12 6 0 3.89 1.15
-12 6 -1 18.43 2.69
-12 6 -1 29.57 2.34
-12 6 -2 48.51 4.34
-12 6 -3 17.04 2.18
-12 5 8 5.70 1.34
-12 5 7 2.17 0.90
-12 5 6 28.43 3.21
-12 5 6 26.52 2.42
12 -5 -5 49.73 4.56
-12 5 5 59.90 4.41
-12 5 4 150.24 9.22
-12 5 3 188.21 11.31
-12 5 3 182.01 11.01
-12 5 2 101.66 7.05
-12 5 1 19.23 2.31
12 -5 0 5.66 1.41
-12 5 0 2.87 1.11
-12 5 -1 35.07 3.86
-12 5 -1 54.49 3.56
-12 5 -2 29.56 3.19
-12 4 9 0.56 0.62
12 -4 -9 -0.16 0.89
-12 4 8 1.35 0.97
-12 4 7 16.03 2.40
-12 4 7 12.53 1.44
-12 4 6 43.48 3.43
12 -4 -5 126.94 8.51
-12 4 5 129.94 8.27
-12 4 5 129.91 8.09
12 -4 -4 65.19 5.56
-12 4 4 72.58 5.53
-12 4 4 79.51 5.46
12 -4 -3 57.78 5.12
-12 4 3 68.21 5.16
-12 4 3 59.65 4.77
12 -4 -2 -0.44 1.34
12 -4 -1 -0.62 1.14
-12 4 1 0.18 1.13
-12 4 1 0.31 0.89
12 -4 0 68.87 5.23
-12 4 0 65.31 5.01
-12 4 0 69.33 4.81
-12 4 -1 46.79 3.41
-12 3 8 13.27 1.95
-12 3 7 214.11 11.15
-12 3 7 154.38 9.39
12 -3 -6 61.00 4.90
-12 3 6 67.64 4.77
-12 3 6 65.17 4.62
12 -3 -5 112.23 7.61
-12 3 5 111.09 7.35
-12 3 5 108.19 7.12
-12 3 4 27.57 3.12
-12 3 4 33.43 3.15
12 -3 -3 3.05 1.38
-12 3 3 2.51 1.38
-12 3 3 1.36 1.10
12 -3 -2 15.32 2.41
12 -3 -1 68.52 5.41
-12 3 1 70.74 5.32
-12 3 1 71.10 5.08
12 -3 0 201.39 12.38
-12 3 0 223.80 12.38
-12 3 0 214.96 12.08
-12 3 -1 21.54 2.11
-12 3 -1 16.07 2.44
-12 3 -2 3.85 1.43
-12 3 -3 2.04 0.94
-12 2 8 26.00 2.67
-12 2 7 34.36 2.84
-12 2 7 33.24 2.74
-12 2 6 156.95 9.65
-12 2 6 169.55 9.62
12 -2 -5 9.96 1.76
-12 2 5 7.48 1.59
-12 2 4 37.65 3.56
12 -2 -3 23.33 2.85
-12 2 3 20.45 2.62
12 -2 -2 3.87 1.35
12 -2 -1 53.02 4.45
-12 2 1 57.69 4.47
-12 2 1 58.59 4.30
-12 2 0 119.99 7.18
-12 2 0 106.69 6.80
-12 2 -1 30.94 3.11
-12 2 -2 38.52 3.27
-12 1 8 52.25 3.78
-12 1 7 51.77 3.78
-12 1 7 55.30 3.79
-12 1 6 5.94 1.25
12 -1 -5 4.09 1.27
-12 1 5 4.40 1.29
-12 1 4 27.40 2.88
12 -1 -3 5.44 1.49
-12 1 3 7.40 1.61
12 -1 -2 95.28 6.46
-12 1 2 92.31 6.33
-12 1 1 7.21 1.45
-12 1 0 6.29 1.19
-12 1 0 4.70 0.94
-12 0 7 6.23 1.11
-12 0 7 5.29 0.86
-12 0 6 95.97 5.95
-12 0 5 36.64 3.12
-12 0 4 15.93 2.01
-12 0 2 37.23 3.15
-12 0 1 0.42 0.65
-12 -1 6 136.75 7.66
-12 -1 5 110.78 6.58
-12 -1 4 28.27 2.43
-12 -1 2 21.41 1.94
-13 6 4 70.73 4.22
-13 6 4 59.94 3.93
-13 6 3 159.86 8.82
-13 6 2 305.68 16.10
-13 6 1 35.58 2.48
-13 5 5 45.01 3.34
-13 5 5 48.51 3.15
-13 5 5 39.30 2.82
-13 5 4 24.32 2.28
-13 5 4 21.97 2.01
-13 5 3 45.03 3.56
-13 5 3 59.57 3.65
-13 5 1 1.20 0.56
-13 4 5 68.39 4.57
-13 4 5 60.70 3.95
-13 4 4 12.94 1.76
-13 4 4 14.28 1.56
-13 4 3 3.44 0.85
-13 4 2 55.49 3.70
-13 4 1 45.88 3.06
-13 3 6 -0.10 0.59
-13 3 5 -0.07 0.48
-13 3 4 5.35 0.94
-13 3 3 44.39 3.29
-13 3 2 61.73 3.97
-13 2 5 6.37 1.12
-13 2 5 4.00 0.73
-13 2 4 32.63 2.48
-13 2 4 30.40 2.33
-13 2 3 36.03 2.75
-13 2 2 42.60 2.97
0 0 0 0.00 0.00
TITL CC2_10C_2 in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 10.496362 10.659531 12.322552 97.2705 101.0424 108.1296
ZERR 1.00 0.000258 0.000211 0.000319 0.0019 0.0021 0.0020
LATT 1
SFAC C H N O S Cu
UNIT 40.00 54.00 8.00 32.00 4.00 8.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 27123
_shelx_res_file
;
TITL cc2_10c_2_a.res in P-1
compound_6.res
created by SHELXL-2018/3 at 20:04:19 on 07-May-2024
REM Old TITL CC2_10C_2 in P-1
REM SHELXT solution in P-1
REM R1 0.113, Rweak 0.006, Alpha 0.050, Orientation as input
REM Formula found by SHELXT: C26 N2 O10 Cu
CELL 1.54184 10.4964 10.6595 12.3226 97.271 101.042 108.13
ZERR 1 0.0003 0.0002 0.0003 0.002 0.002 0.002
LATT 1
SFAC C H Cu N O
UNIT 44 64 2 4 20
EQIV $1 1-X,2-Y,-Z
SADI C17 C18 C15 C16 C19 C20 C21 C22
SADI 0.04 C17 C15 C15 C19 C19 C21 C21 C17
SADI 0.08 C18 C16 C16 C20 C20 C22
SADI C23 C24 C25 C26 C27 C28 C29 C30
SADI 0.04 C23 C25 C25 C27 C27 C29 C29 C23
SADI 0.08 C24 C26 C26 C28 C28 C30
SADI N2 C17 N2 C21 N2 C15 N2 C19
SADI 0.04 N2 C18 N2 C16 N2 C20 N2 C22
SADI N3 C23 N3 C29 N3 C25 N3 C27
SADI 0.04 N3 C24 N3 C26 N3 C28 N3 C30
SIMU N2 C17 C18 C15 C16 C19 C20 C21 C22
SIMU N3 C23 C24 C25 C26 C27 C28 C29 C30
RIGU N2 C17 C18 C15 C16 C19 C20 C21 C22
RIGU N3 C23 C24 C25 C26 C27 C28 C29 C30
DFIX 0.85 O3 H3
DFIX 0.85 O6 H6
DFIX 0.85 O6 H6 O7 H7a
DFIX 0.85 O7 H7b
L.S. 4
PLAN 2
SIZE 0.091 0.131 0.158
TEMP -173.15(10)
CONF
FREE Cu1 Cu1_$1
BOND $H
list 4
MORE -1
htab
fmap 2 53
acta
REM
REM
REM
WGHT 0.043300 0.607300
FVAR 0.59572
CU1 3 0.604920 1.096675 0.068984 11.00000 0.01445 0.01505 =
0.01602 0.00005 0.00401 0.00494
O5 5 0.632423 0.955866 0.150334 11.00000 0.02582 0.01774 =
0.02334 0.00162 -0.00005 0.00508
O1 5 0.281093 0.949659 0.028411 11.00000 0.01884 0.02310 =
0.02423 -0.00490 0.00731 0.00670
O3 5 -0.021893 1.215624 0.336432 11.00000 0.02110 0.02995 =
0.02608 -0.00637 0.00611 0.01081
AFIX 147
H3 2 0.019917 1.290925 0.379890 11.00000 -1.50000
AFIX 0
O6 5 0.689587 0.436897 0.327027 11.00000 0.02898 0.02079 =
0.02092 0.00272 0.00005 0.01017
AFIX 147
H6 2 0.753157 0.471250 0.386246 11.00000 -1.50000
AFIX 0
O4 5 0.451242 0.790855 0.032187 11.00000 0.02218 0.01859 =
0.02629 0.00409 0.00066 0.00609
O7 5 0.765997 1.259855 0.185822 11.00000 0.01953 0.01915 =
0.02000 -0.00455 0.00060 0.00456
AFIX 7
H7A 2 0.818286 1.230265 0.232693 11.00000 -1.50000
H7B 2 0.731807 1.303866 0.230401 11.00000 -1.50000
AFIX 0
O2 5 0.462498 1.115016 0.146128 11.00000 0.01704 0.02749 =
0.02331 -0.00544 0.00561 0.00593
O8 5 0.129798 0.459921 0.473044 11.00000 0.02921 0.02505 =
0.02477 -0.00013 0.00297 0.01257
O9 5 0.016500 0.518734 0.334119 11.00000 0.04025 0.05498 =
0.03326 0.01733 0.00314 0.01400
O10 5 0.154529 0.669880 0.479544 11.00000 0.03170 0.02238 =
0.07887 0.00619 0.00901 0.00404
N1 4 0.099865 0.552367 0.427398 11.00000 0.02292 0.02832 =
0.03375 0.00740 0.00999 0.00675
C1 1 0.334951 1.048710 0.110596 11.00000 0.01904 0.01976 =
0.01862 0.00287 0.00467 0.00825
C8 1 0.557122 0.833944 0.114261 11.00000 0.01811 0.02126 =
0.01861 0.00248 0.00688 0.00741
C9 1 0.595380 0.731704 0.172322 11.00000 0.01997 0.01964 =
0.02108 0.00252 0.00650 0.00690
C12 1 0.663598 0.536239 0.277731 11.00000 0.02351 0.02020 =
0.02024 0.00275 0.00631 0.01050
C11 1 0.553075 0.497868 0.183325 11.00000 0.02598 0.01820 =
0.02489 0.00252 0.00283 0.00610
AFIX 43
H11 2 0.501073 0.405178 0.154204 11.00000 -1.20000
AFIX 0
C10 1 0.519254 0.594967 0.132128 11.00000 0.02180 0.02149 =
0.02177 0.00244 0.00151 0.00603
AFIX 43
H10 2 0.442770 0.568296 0.068363 11.00000 -1.20000
AFIX 0
C2 1 0.241066 1.093477 0.170383 11.00000 0.02035 0.02027 =
0.02097 0.00159 0.00602 0.00860
C3 1 0.098914 1.023009 0.140876 11.00000 0.01948 0.02393 =
0.02399 -0.00310 0.00572 0.00807
AFIX 43
H3A 2 0.061445 0.945147 0.082188 11.00000 -1.20000
AFIX 0
C5 1 0.067075 1.179522 0.282622 11.00000 0.02262 0.02672 =
0.02037 0.00157 0.00639 0.01316
C6 1 0.208265 1.252610 0.311137 11.00000 0.02358 0.02216 =
0.02238 -0.00253 0.00435 0.00953
AFIX 43
H6A 2 0.245456 1.331688 0.368596 11.00000 -1.20000
AFIX 0
C14 1 0.709473 0.768973 0.264572 11.00000 0.02185 0.01828 =
0.02206 0.00095 0.00435 0.00604
AFIX 43
H14 2 0.763967 0.861460 0.291399 11.00000 -1.20000
AFIX 0
C13 1 0.744126 0.672661 0.317426 11.00000 0.02167 0.02231 =
0.01997 0.00072 0.00125 0.00797
AFIX 43
H13 2 0.821883 0.698915 0.380094 11.00000 -1.20000
AFIX 0
C4 1 0.011589 1.065328 0.196261 11.00000 0.01798 0.02705 =
0.02814 -0.00332 0.00500 0.00670
AFIX 43
H4 2 -0.085082 1.016952 0.175532 11.00000 -1.20000
AFIX 0
C7 1 0.294212 1.209140 0.255057 11.00000 0.01846 0.02318 =
0.02150 0.00181 0.00396 0.00691
AFIX 43
H7 2 0.390566 1.258845 0.274610 11.00000 -1.20000
AFIX 0
PART -1
N2 4 -0.002784 0.495921 0.008404 10.50000 0.01920 0.02108 =
0.01553 0.00452 0.00518 0.00337
C17 1 -0.117242 0.522398 0.055979 10.50000 0.01936 0.02415 =
0.02289 0.00147 0.00685 0.00157
AFIX 23
H17A 2 -0.199133 0.438736 0.033948 10.50000 -1.20000
H17B 2 -0.086343 0.542762 0.139361 10.50000 -1.20000
AFIX 0
C18 1 -0.161067 0.635704 0.019025 10.50000 0.03230 0.02653 =
0.03077 0.00661 0.01000 0.00861
AFIX 137
H18A 2 -0.192215 0.617067 -0.063448 10.50000 -1.50000
H18B 2 -0.082545 0.720514 0.044433 10.50000 -1.50000
H18C 2 -0.236870 0.643029 0.052121 10.50000 -1.50000
AFIX 0
C15 1 -0.045868 0.459795 -0.120003 10.50000 0.02533 0.02731 =
0.01506 0.00273 0.00424 0.00350
AFIX 23
H15A 2 -0.063548 0.537132 -0.148426 10.50000 -1.20000
H15B 2 0.032565 0.446804 -0.147705 10.50000 -1.20000
AFIX 0
C16 1 -0.172076 0.335544 -0.170096 10.50000 0.02510 0.03247 =
0.02117 0.00029 0.00501 -0.00752
AFIX 137
H16A 2 -0.185596 0.315055 -0.252165 10.50000 -1.50000
H16B 2 -0.253464 0.351579 -0.152284 10.50000 -1.50000
H16C 2 -0.159114 0.259320 -0.138364 10.50000 -1.50000
AFIX 0
C19 1 0.026413 0.380768 0.056988 10.50000 0.02273 0.02242 =
0.02165 0.00672 0.00238 0.00096
AFIX 23
H19A 2 0.054508 0.407958 0.140285 10.50000 -1.20000
H19B 2 -0.060419 0.302142 0.036949 10.50000 -1.20000
AFIX 0
C20 1 0.137228 0.337422 0.017479 10.50000 0.02743 0.02762 =
0.03268 0.00810 0.00815 0.01091
AFIX 137
H20A 2 0.111914 0.312214 -0.065071 10.50000 -1.50000
H20B 2 0.145599 0.259952 0.049559 10.50000 -1.50000
H20C 2 0.225811 0.412078 0.042408 10.50000 -1.50000
AFIX 0
C21 1 0.125971 0.621244 0.036454 10.50000 0.02194 0.02334 =
0.01971 0.00314 0.00573 0.00030
AFIX 23
H21A 2 0.195413 0.600106 0.000420 10.50000 -1.20000
H21B 2 0.101573 0.692501 0.002320 10.50000 -1.20000
AFIX 0
C22 1 0.192161 0.677056 0.160713 10.50000 0.02285 0.02880 =
0.02071 0.00017 0.00476 -0.00224
AFIX 137
H22A 2 0.272970 0.758069 0.169956 10.50000 -1.50000
H22B 2 0.221172 0.609257 0.195169 10.50000 -1.50000
H22C 2 0.125245 0.700018 0.197558 10.50000 -1.50000
AFIX 0
N3 4 0.500675 1.001668 0.500032 10.50000 0.02862 0.02452 =
0.02346 -0.00120 0.00132 0.01142
C23 1 0.480088 0.887223 0.404185 10.50000 0.03137 0.02855 =
0.02480 -0.00696 0.00142 0.01187
AFIX 23
H23A 2 0.556981 0.914792 0.366738 10.50000 -1.20000
H23B 2 0.393363 0.873525 0.347957 10.50000 -1.20000
AFIX 0
C24 1 0.473052 0.752742 0.438111 10.50000 0.02632 0.02650 =
0.04353 0.00247 0.01755 0.00598
AFIX 137
H24A 2 0.453775 0.684151 0.370408 10.50000 -1.50000
H24B 2 0.399225 0.725335 0.477494 10.50000 -1.50000
H24C 2 0.561641 0.762451 0.488200 10.50000 -1.50000
AFIX 0
C25 1 0.376935 0.974229 0.551841 10.50000 0.03870 0.02910 =
0.02703 0.00275 0.01075 0.01190
AFIX 23
H25A 2 0.399375 1.045657 0.619343 10.50000 -1.20000
H25B 2 0.361414 0.887484 0.577378 10.50000 -1.20000
AFIX 0
C26 1 0.242573 0.968181 0.472913 10.50000 0.03310 0.01934 =
0.05560 0.01543 0.01368 0.00959
AFIX 137
H26A 2 0.220416 0.899518 0.404664 10.50000 -1.50000
H26B 2 0.253938 1.056106 0.452203 10.50000 -1.50000
H26C 2 0.167310 0.945044 0.511319 10.50000 -1.50000
AFIX 0
C27 1 0.525439 1.127780 0.449923 10.50000 0.02770 0.02831 =
0.02451 0.00296 0.00186 0.01019
AFIX 23
H27A 2 0.449016 1.110412 0.382579 10.50000 -1.20000
H27B 2 0.612095 1.145372 0.424374 10.50000 -1.20000
AFIX 0
C28 1 0.535948 1.254224 0.530113 10.50000 0.03059 0.02211 =
0.04095 -0.00115 0.01696 0.00525
AFIX 137
H28A 2 0.554704 1.330911 0.491972 10.50000 -1.50000
H28B 2 0.611245 1.272653 0.597309 10.50000 -1.50000
H28C 2 0.448636 1.240223 0.552499 10.50000 -1.50000
AFIX 0
C29 1 0.623313 1.015452 0.594814 10.50000 0.04226 0.02920 =
0.02755 -0.00285 -0.00756 0.01613
AFIX 23
H29A 2 0.597152 0.938412 0.633124 10.50000 -1.20000
H29B 2 0.642991 1.098612 0.650726 10.50000 -1.20000
AFIX 0
C30 1 0.755731 1.020758 0.558404 10.50000 0.02412 0.03423 =
0.06129 0.02389 -0.00541 0.00171
AFIX 137
H30A 2 0.742187 0.933482 0.512399 10.50000 -1.50000
H30B 2 0.831779 1.041044 0.625397 10.50000 -1.50000
H30C 2 0.778193 1.091153 0.514052 10.50000 -1.50000
AFIX 0
HKLF 4
REM cc2_10c_2_a.res in P-1
REM wR2 = 0.1007, GooF = S = 1.082, Restrained GooF = 1.060 for all data
REM R1 = 0.0379 for 4648 Fo > 4sig(Fo) and 0.0414 for all 5136 data
REM 408 parameters refined using 263 restraints
END
WGHT 0.0429 0.6079
REM Instructions for potential hydrogen bonds
EQIV $2 x, y+1, z
HTAB O3 O8_$2
HTAB O3 O9_$2
HTAB O3 N1_$2
EQIV $3 -x+1, -y+1, -z+1
HTAB O6 O8_$3
HTAB O6 O10_$3
HTAB O6 N1_$3
EQIV $4 x+1, y, z
HTAB O7 O3_$4
HTAB O7 O6_$2
HTAB C6 O8_$2
HTAB C17 O9
EQIV $5 -x, -y+1, -z
HTAB C16 O9_$5
HTAB C24 O10
HTAB C25 O10
EQIV $6 -x+1, -y+2, -z+1
HTAB C27 O10_$6
HTAB C30 O10_$6
REM Highest difference peak 0.474, deepest hole -0.540, 1-sigma level 0.065
Q1 1 0.6747 1.0496 0.0600 11.00000 0.05 0.47
Q2 1 0.3828 0.9462 0.0250 11.00000 0.05 0.42
;
_shelx_res_checksum 65156
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 0.60492(3) 1.09668(2) 0.06898(2) 0.01545(10) Uani d 1 . .
O O5 0.63242(14) 0.95587(13) 0.15033(12) 0.0240(3) Uani d 1 . .
O O1 0.28109(14) 0.94966(13) 0.02841(12) 0.0228(3) Uani d 1 . .
O O3 -0.02189(14) 1.21562(14) 0.33643(12) 0.0263(3) Uani d 1 . .
H H3 0.019917 1.290925 0.379890 0.039 Uiso calc 1 . .
O O6 0.68959(15) 0.43690(13) 0.32703(11) 0.0242(3) Uani d 1 . .
H H6 0.753157 0.471250 0.386246 0.036 Uiso calc 1 . .
O O4 0.45124(14) 0.79086(13) 0.03219(12) 0.0234(3) Uani d 1 . .
O O7 0.76600(14) 1.25985(13) 0.18582(11) 0.0215(3) Uani d 1 . .
H H7A 0.818286 1.230265 0.232693 0.032 Uiso d 1 . .
H H7B 0.731807 1.303866 0.230401 0.032 Uiso d 1 . .
O O2 0.46250(14) 1.11502(13) 0.14613(12) 0.0239(3) Uani d 1 . .
O O8 0.12980(15) 0.45992(14) 0.47304(12) 0.0266(3) Uani d 1 . .
O O9 0.01650(19) 0.51873(19) 0.33412(15) 0.0435(4) Uani d 1 . .
O O10 0.15453(18) 0.66988(16) 0.47954(19) 0.0466(5) Uani d 1 . .
N N1 0.09987(18) 0.55237(17) 0.42740(16) 0.0283(4) Uani d 1 . .
C C1 0.33495(19) 1.04871(18) 0.11060(15) 0.0188(4) Uani d 1 . .
C C8 0.55712(19) 0.83394(18) 0.11426(15) 0.0190(4) Uani d 1 . .
C C9 0.59538(19) 0.73170(18) 0.17232(16) 0.0201(4) Uani d 1 . .
C C12 0.6636(2) 0.53624(18) 0.27773(16) 0.0206(4) Uani d 1 . .
C C11 0.5531(2) 0.49787(19) 0.18333(17) 0.0240(4) Uani d 1 . .
H H11 0.501073 0.405178 0.154204 0.029 Uiso calc 1 . .
C C10 0.5193(2) 0.59497(19) 0.13213(17) 0.0228(4) Uani d 1 . .
H H10 0.442770 0.568296 0.068363 0.027 Uiso calc 1 . .
C C2 0.24107(19) 1.09348(18) 0.17038(16) 0.0202(4) Uani d 1 . .
C C3 0.0989(2) 1.02301(19) 0.14088(17) 0.0230(4) Uani d 1 . .
H H3A 0.061445 0.945147 0.082188 0.028 Uiso calc 1 . .
C C5 0.0671(2) 1.17952(19) 0.28262(16) 0.0222(4) Uani d 1 . .
C C6 0.2083(2) 1.25261(19) 0.31114(17) 0.0231(4) Uani d 1 . .
H H6A 0.245456 1.331688 0.368596 0.028 Uiso calc 1 . .
C C14 0.7095(2) 0.76897(18) 0.26457(16) 0.0214(4) Uani d 1 . .
H H14 0.763967 0.861460 0.291399 0.026 Uiso calc 1 . .
C C13 0.7441(2) 0.67266(19) 0.31743(16) 0.0221(4) Uani d 1 . .
H H13 0.821883 0.698915 0.380094 0.027 Uiso calc 1 . .
C C4 0.0116(2) 1.0653(2) 0.19626(18) 0.0256(4) Uani d 1 . .
H H4 -0.085082 1.016952 0.175532 0.031 Uiso calc 1 . .
C C7 0.29421(19) 1.20914(19) 0.25506(16) 0.0215(4) Uani d 1 . .
H H7 0.390566 1.258845 0.274610 0.026 Uiso calc 1 . .
N N2 -0.0028(12) 0.4959(11) 0.0084(9) 0.0192(11) Uani d 0.5 A -1
C C17 -0.1172(4) 0.5224(4) 0.0560(3) 0.0236(8) Uani d 0.5 A -1
H H17A -0.199133 0.438736 0.033948 0.028 Uiso calc 0.5 A -1
H H17B -0.086343 0.542762 0.139361 0.028 Uiso calc 0.5 A -1
C C18 -0.1611(6) 0.6357(5) 0.0190(5) 0.0298(12) Uani d 0.5 A -1
H H18A -0.192215 0.617067 -0.063448 0.045 Uiso calc 0.5 A -1
H H18B -0.082545 0.720514 0.044433 0.045 Uiso calc 0.5 A -1
H H18C -0.236870 0.643029 0.052121 0.045 Uiso calc 0.5 A -1
C C15 -0.0459(4) 0.4598(4) -0.1200(3) 0.0242(8) Uani d 0.5 A -1
H H15A -0.063548 0.537132 -0.148426 0.029 Uiso calc 0.5 A -1
H H15B 0.032565 0.446804 -0.147705 0.029 Uiso calc 0.5 A -1
C C16 -0.1721(17) 0.3355(16) -0.1701(11) 0.031(3) Uani d 0.5 A -1
H H16A -0.185596 0.315055 -0.252165 0.047 Uiso calc 0.5 A -1
H H16B -0.253464 0.351579 -0.152284 0.047 Uiso calc 0.5 A -1
H H16C -0.159114 0.259320 -0.138364 0.047 Uiso calc 0.5 A -1
C C19 0.0264(4) 0.3808(4) 0.0570(3) 0.0241(8) Uani d 0.5 A -1
H H19A 0.054508 0.407958 0.140285 0.029 Uiso calc 0.5 A -1
H H19B -0.060419 0.302142 0.036949 0.029 Uiso calc 0.5 A -1
C C20 0.1372(6) 0.3374(6) 0.0175(5) 0.0286(11) Uani d 0.5 A -1
H H20A 0.111914 0.312214 -0.065071 0.043 Uiso calc 0.5 A -1
H H20B 0.145599 0.259952 0.049559 0.043 Uiso calc 0.5 A -1
H H20C 0.225811 0.412078 0.042408 0.043 Uiso calc 0.5 A -1
C C21 0.1260(4) 0.6212(4) 0.0365(3) 0.0235(8) Uani d 0.5 A -1
H H21A 0.195413 0.600106 0.000420 0.028 Uiso calc 0.5 A -1
H H21B 0.101573 0.692501 0.002320 0.028 Uiso calc 0.5 A -1
C C22 0.1922(17) 0.6771(15) 0.1607(11) 0.027(2) Uani d 0.5 A -1
H H22A 0.272970 0.758069 0.169956 0.041 Uiso calc 0.5 A -1
H H22B 0.221172 0.609257 0.195169 0.041 Uiso calc 0.5 A -1
H H22C 0.125245 0.700018 0.197558 0.041 Uiso calc 0.5 A -1
N N3 0.5007(12) 1.0017(12) 0.5000(11) 0.0263(5) Uani d 0.5 B -1
C C23 0.4801(5) 0.8872(4) 0.4042(4) 0.0298(9) Uani d 0.5 B -1
H H23A 0.556981 0.914792 0.366738 0.036 Uiso calc 0.5 B -1
H H23B 0.393363 0.873525 0.347957 0.036 Uiso calc 0.5 B -1
C C24 0.4731(16) 0.7527(9) 0.4381(9) 0.032(2) Uani d 0.5 B -1
H H24A 0.453775 0.684151 0.370408 0.048 Uiso calc 0.5 B -1
H H24B 0.399225 0.725335 0.477494 0.048 Uiso calc 0.5 B -1
H H24C 0.561641 0.762451 0.488200 0.048 Uiso calc 0.5 B -1
C C25 0.3769(5) 0.9742(4) 0.5518(4) 0.0314(9) Uani d 0.5 B -1
H H25A 0.399375 1.045657 0.619343 0.038 Uiso calc 0.5 B -1
H H25B 0.361414 0.887484 0.577378 0.038 Uiso calc 0.5 B -1
C C26 0.2426(10) 0.9682(13) 0.4729(9) 0.035(2) Uani d 0.5 B -1
H H26A 0.220416 0.899518 0.404664 0.052 Uiso calc 0.5 B -1
H H26B 0.253938 1.056106 0.452203 0.052 Uiso calc 0.5 B -1
H H26C 0.167310 0.945044 0.511319 0.052 Uiso calc 0.5 B -1
C C27 0.5254(4) 1.1278(4) 0.4499(4) 0.0276(8) Uani d 0.5 B -1
H H27A 0.449016 1.110412 0.382579 0.033 Uiso calc 0.5 B -1
H H27B 0.612095 1.145372 0.424374 0.033 Uiso calc 0.5 B -1
C C28 0.5359(17) 1.2542(9) 0.5301(9) 0.032(2) Uani d 0.5 B -1
H H28A 0.554704 1.330911 0.491972 0.047 Uiso calc 0.5 B -1
H H28B 0.611245 1.272653 0.597309 0.047 Uiso calc 0.5 B -1
H H28C 0.448636 1.240223 0.552499 0.047 Uiso calc 0.5 B -1
C C29 0.6233(5) 1.0155(5) 0.5948(4) 0.0352(10) Uani d 0.5 B -1
H H29A 0.597152 0.938412 0.633124 0.042 Uiso calc 0.5 B -1
H H29B 0.642991 1.098612 0.650726 0.042 Uiso calc 0.5 B -1
C C30 0.7557(9) 1.0208(15) 0.5584(10) 0.043(3) Uani d 0.5 B -1
H H30A 0.742187 0.933482 0.512399 0.064 Uiso calc 0.5 B -1
H H30B 0.831779 1.041044 0.625397 0.064 Uiso calc 0.5 B -1
H H30C 0.778193 1.091153 0.514052 0.064 Uiso calc 0.5 B -1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.01445(14) 0.01505(14) 0.01602(15) 0.00494(10) 0.00401(10) 0.00005(10)
O5 0.0258(7) 0.0177(6) 0.0233(7) 0.0051(5) 0.0000(5) 0.0016(5)
O1 0.0188(6) 0.0231(6) 0.0242(7) 0.0067(5) 0.0073(5) -0.0049(5)
O3 0.0211(7) 0.0299(7) 0.0261(7) 0.0108(6) 0.0061(6) -0.0064(6)
O6 0.0290(7) 0.0208(6) 0.0209(7) 0.0102(5) 0.0000(5) 0.0027(5)
O4 0.0222(7) 0.0186(6) 0.0263(7) 0.0061(5) 0.0007(5) 0.0041(5)
O7 0.0195(6) 0.0191(6) 0.0200(6) 0.0046(5) 0.0006(5) -0.0045(5)
O2 0.0170(6) 0.0275(7) 0.0233(7) 0.0059(5) 0.0056(5) -0.0054(5)
O8 0.0292(7) 0.0251(7) 0.0248(7) 0.0126(6) 0.0030(6) -0.0001(6)
O9 0.0403(9) 0.0550(10) 0.0333(9) 0.0140(8) 0.0031(7) 0.0173(8)
O10 0.0317(9) 0.0224(8) 0.0789(14) 0.0040(6) 0.0090(9) 0.0062(8)
N1 0.0229(8) 0.0283(9) 0.0337(10) 0.0067(7) 0.0100(7) 0.0074(7)
C1 0.0190(8) 0.0198(8) 0.0186(9) 0.0082(7) 0.0047(7) 0.0029(7)
C8 0.0181(8) 0.0213(8) 0.0186(9) 0.0074(7) 0.0069(7) 0.0025(7)
C9 0.0200(9) 0.0196(8) 0.0211(9) 0.0069(7) 0.0065(7) 0.0025(7)
C12 0.0235(9) 0.0202(8) 0.0202(9) 0.0105(7) 0.0063(7) 0.0027(7)
C11 0.0260(10) 0.0182(8) 0.0249(10) 0.0061(7) 0.0028(8) 0.0025(7)
C10 0.0218(9) 0.0215(9) 0.0218(9) 0.0060(7) 0.0015(7) 0.0024(7)
C2 0.0203(9) 0.0203(8) 0.0210(9) 0.0086(7) 0.0060(7) 0.0016(7)
C3 0.0195(9) 0.0239(9) 0.0240(10) 0.0081(7) 0.0057(7) -0.0031(7)
C5 0.0226(9) 0.0267(9) 0.0204(9) 0.0132(8) 0.0064(7) 0.0016(7)
C6 0.0236(9) 0.0222(9) 0.0224(9) 0.0095(7) 0.0044(7) -0.0025(7)
C14 0.0219(9) 0.0183(8) 0.0221(9) 0.0060(7) 0.0044(7) 0.0010(7)
C13 0.0217(9) 0.0223(9) 0.0200(9) 0.0080(7) 0.0013(7) 0.0007(7)
C4 0.0180(9) 0.0271(9) 0.0281(10) 0.0067(7) 0.0050(8) -0.0033(8)
C7 0.0185(9) 0.0232(9) 0.0215(9) 0.0069(7) 0.0040(7) 0.0018(7)
N2 0.0192(13) 0.0211(15) 0.016(3) 0.0034(11) 0.0052(15) 0.0045(16)
C17 0.0194(18) 0.0242(18) 0.0229(19) 0.0016(14) 0.0069(15) 0.0015(15)
C18 0.032(3) 0.027(3) 0.031(3) 0.009(2) 0.010(2) 0.007(2)
C15 0.0253(19) 0.0273(19) 0.0151(17) 0.0035(15) 0.0042(14) 0.0027(14)
C16 0.025(5) 0.032(4) 0.021(3) -0.008(3) 0.005(3) 0.000(3)
C19 0.0227(18) 0.0224(17) 0.0217(18) 0.0010(14) 0.0024(15) 0.0067(15)
C20 0.027(3) 0.028(3) 0.033(3) 0.011(2) 0.008(2) 0.008(2)
C21 0.0219(18) 0.0233(18) 0.0197(18) 0.0003(15) 0.0057(15) 0.0031(14)
C22 0.023(5) 0.029(4) 0.021(3) -0.002(3) 0.005(3) 0.000(3)
N3 0.0286(12) 0.0245(12) 0.0235(12) 0.0114(10) 0.0013(10) -0.0012(10)
C23 0.031(2) 0.0286(19) 0.025(2) 0.0119(17) 0.0014(17) -0.0070(16)
C24 0.026(3) 0.027(3) 0.044(6) 0.006(2) 0.018(5) 0.002(3)
C25 0.039(2) 0.029(2) 0.027(2) 0.0119(18) 0.0108(18) 0.0028(16)
C26 0.033(3) 0.019(3) 0.056(6) 0.010(2) 0.014(3) 0.015(4)
C27 0.028(2) 0.0283(19) 0.025(2) 0.0102(16) 0.0019(16) 0.0030(16)
C28 0.031(3) 0.022(3) 0.041(5) 0.005(2) 0.017(4) -0.001(3)
C29 0.042(2) 0.029(2) 0.028(2) 0.0161(19) -0.0076(19) -0.0029(17)
C30 0.024(3) 0.034(4) 0.061(6) 0.002(2) -0.005(3) 0.024(4)
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
O5 Cu1 O1 . 2_675 87.67(6) ?
O5 Cu1 O7 . . 95.42(5) ?
O1 Cu1 O7 2_675 . 97.36(5) ?
O4 Cu1 O5 2_675 . 169.17(5) ?
O4 Cu1 O1 2_675 2_675 91.24(6) ?
O4 Cu1 O7 2_675 . 95.40(5) ?
O2 Cu1 O5 . . 91.45(6) ?
O2 Cu1 O1 . 2_675 169.18(5) ?
O2 Cu1 O4 . 2_675 87.61(6) ?
O2 Cu1 O7 . . 93.46(5) ?
C8 O5 Cu1 . . 121.04(12) ?
C1 O1 Cu1 . 2_675 119.98(12) ?
C5 O3 H3 . . 109.5 ?
C12 O6 H6 . . 109.5 ?
C8 O4 Cu1 . 2_675 124.09(12) ?
Cu1 O7 H7A . . 111.1 ?
Cu1 O7 H7B . . 110.8 ?
H7A O7 H7B . . 103.1 ?
C1 O2 Cu1 . . 124.80(12) ?
O9 N1 O8 . . 118.39(17) ?
O10 N1 O8 . . 118.21(18) ?
O10 N1 O9 . . 123.40(19) ?
O1 C1 C2 . . 117.98(16) ?
O2 C1 O1 . . 125.49(17) ?
O2 C1 C2 . . 116.52(16) ?
O5 C8 O4 . . 125.28(17) ?
O5 C8 C9 . . 117.71(16) ?
O4 C8 C9 . . 117.00(16) ?
C10 C9 C8 . . 119.85(17) ?
C10 C9 C14 . . 118.64(17) ?
C14 C9 C8 . . 121.47(16) ?
O6 C12 C11 . . 117.31(17) ?
O6 C12 C13 . . 122.66(17) ?
C11 C12 C13 . . 120.03(17) ?
C12 C11 H11 . . 120.1 ?
C10 C11 C12 . . 119.73(17) ?
C10 C11 H11 . . 120.1 ?
C9 C10 H10 . . 119.4 ?
C11 C10 C9 . . 121.20(18) ?
C11 C10 H10 . . 119.4 ?
C3 C2 C1 . . 120.91(16) ?
C7 C2 C1 . . 120.11(17) ?
C7 C2 C3 . . 118.96(17) ?
C2 C3 H3A . . 119.6 ?
C4 C3 C2 . . 120.81(17) ?
C4 C3 H3A . . 119.6 ?
O3 C5 C6 . . 122.17(17) ?
O3 C5 C4 . . 117.46(17) ?
C6 C5 C4 . . 120.37(17) ?
C5 C6 H6A . . 120.2 ?
C7 C6 C5 . . 119.54(17) ?
C7 C6 H6A . . 120.2 ?
C9 C14 H14 . . 119.6 ?
C13 C14 C9 . . 120.81(17) ?
C13 C14 H14 . . 119.6 ?
C12 C13 H13 . . 120.2 ?
C14 C13 C12 . . 119.52(18) ?
C14 C13 H13 . . 120.2 ?
C3 C4 C5 . . 119.42(18) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C2 C7 H7 . . 119.6 ?
C6 C7 C2 . . 120.87(18) ?
C6 C7 H7 . . 119.6 ?
C17 N2 C15 . . 110.9(7) ?
C17 N2 C19 . . 107.0(7) ?
C17 N2 C21 . . 111.5(7) ?
C19 N2 C15 . . 110.8(7) ?
C19 N2 C21 . . 111.7(7) ?
C21 N2 C15 . . 105.0(7) ?
N2 C17 H17A . . 108.4 ?
N2 C17 H17B . . 108.4 ?
H17A C17 H17B . . 107.4 ?
C18 C17 N2 . . 115.6(5) ?
C18 C17 H17A . . 108.4 ?
C18 C17 H17B . . 108.4 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N2 C15 H15A . . 108.4 ?
N2 C15 H15B . . 108.4 ?
H15A C15 H15B . . 107.5 ?
C16 C15 N2 . . 115.5(7) ?
C16 C15 H15A . . 108.4 ?
C16 C15 H15B . . 108.4 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N2 C19 H19A . . 108.5 ?
N2 C19 H19B . . 108.5 ?
H19A C19 H19B . . 107.5 ?
C20 C19 N2 . . 115.0(5) ?
C20 C19 H19A . . 108.5 ?
C20 C19 H19B . . 108.5 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N2 C21 H21A . . 108.4 ?
N2 C21 H21B . . 108.4 ?
H21A C21 H21B . . 107.4 ?
C22 C21 N2 . . 115.7(7) ?
C22 C21 H21A . . 108.4 ?
C22 C21 H21B . . 108.4 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22B . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C23 N3 C25 . . 111.4(8) ?
C23 N3 C27 . . 106.1(8) ?
C23 N3 C29 . . 110.2(7) ?
C25 N3 C27 . . 112.3(8) ?
C29 N3 C25 . . 105.8(8) ?
C29 N3 C27 . . 111.1(8) ?
N3 C23 H23A . . 108.4 ?
N3 C23 H23B . . 108.4 ?
N3 C23 C24 . . 115.5(6) ?
H23A C23 H23B . . 107.5 ?
C24 C23 H23A . . 108.4 ?
C24 C23 H23B . . 108.4 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N3 C25 H25A . . 108.6 ?
N3 C25 H25B . . 108.6 ?
N3 C25 C26 . . 114.8(6) ?
H25A C25 H25B . . 107.5 ?
C26 C25 H25A . . 108.6 ?
C26 C25 H25B . . 108.6 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N3 C27 H27A . . 108.6 ?
N3 C27 H27B . . 108.6 ?
N3 C27 C28 . . 114.9(6) ?
H27A C27 H27B . . 107.5 ?
C28 C27 H27A . . 108.6 ?
C28 C27 H27B . . 108.6 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N3 C29 H29A . . 108.5 ?
N3 C29 H29B . . 108.5 ?
N3 C29 C30 . . 115.2(7) ?
H29A C29 H29B . . 107.5 ?
C30 C29 H29A . . 108.5 ?
C30 C29 H29B . . 108.5 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30B . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 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 O5 . 1.9700(13) ?
Cu1 O1 2_675 1.9707(13) ?
Cu1 O4 2_675 1.9686(13) ?
Cu1 O7 . 2.1355(13) ?
Cu1 O2 . 1.9636(13) ?
O5 C8 . 1.261(2) ?
O1 C1 . 1.264(2) ?
O3 H3 . 0.8400 ?
O3 C5 . 1.362(2) ?
O6 H6 . 0.8400 ?
O6 C12 . 1.358(2) ?
O4 C8 . 1.266(2) ?
O7 H7A . 0.8756 ?
O7 H7B . 0.8750 ?
O2 C1 . 1.262(2) ?
O8 N1 . 1.285(2) ?
O9 N1 . 1.237(3) ?
O10 N1 . 1.232(2) ?
C1 C2 . 1.491(2) ?
C8 C9 . 1.490(3) ?
C9 C10 . 1.396(3) ?
C9 C14 . 1.397(3) ?
C12 C11 . 1.391(3) ?
C12 C13 . 1.402(3) ?
C11 H11 . 0.9500 ?
C11 C10 . 1.380(3) ?
C10 H10 . 0.9500 ?
C2 C3 . 1.396(3) ?
C2 C7 . 1.394(3) ?
C3 H3A . 0.9500 ?
C3 C4 . 1.389(3) ?
C5 C6 . 1.393(3) ?
C5 C4 . 1.395(3) ?
C6 H6A . 0.9500 ?
C6 C7 . 1.387(3) ?
C14 H14 . 0.9500 ?
C14 C13 . 1.386(3) ?
C13 H13 . 0.9500 ?
C4 H4 . 0.9500 ?
C7 H7 . 0.9500 ?
N2 C17 . 1.518(11) ?
N2 C15 . 1.523(11) ?
N2 C19 . 1.519(11) ?
N2 C21 . 1.520(11) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 C18 . 1.511(6) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.509(11) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.516(6) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.512(11) ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
N3 C23 . 1.518(12) ?
N3 C25 . 1.519(12) ?
N3 C27 . 1.520(12) ?
N3 C29 . 1.518(12) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C23 C24 . 1.527(9) ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C26 . 1.530(9) ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27 C28 . 1.528(9) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.527(10) ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 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 O5 C8 O4 . . . . -7.3(3) ?
Cu1 O5 C8 C9 . . . . 172.57(12) ?
Cu1 O1 C1 O2 2_675 . . . -8.7(3) ?
Cu1 O1 C1 C2 2_675 . . . 170.35(12) ?
Cu1 O4 C8 O5 2_675 . . . 8.1(3) ?
Cu1 O4 C8 C9 2_675 . . . -171.75(12) ?
Cu1 O2 C1 O1 . . . . 9.2(3) ?
Cu1 O2 C1 C2 . . . . -169.79(12) ?
O5 C8 C9 C10 . . . . -176.90(18) ?
O5 C8 C9 C14 . . . . 0.9(3) ?
O1 C1 C2 C3 . . . . 3.9(3) ?
O1 C1 C2 C7 . . . . -174.45(17) ?
O3 C5 C6 C7 . . . . 178.53(18) ?
O3 C5 C4 C3 . . . . -178.51(18) ?
O6 C12 C11 C10 . . . . 177.89(17) ?
O6 C12 C13 C14 . . . . -178.41(17) ?
O4 C8 C9 C10 . . . . 3.0(3) ?
O4 C8 C9 C14 . . . . -179.28(17) ?
O2 C1 C2 C3 . . . . -177.03(18) ?
O2 C1 C2 C7 . . . . 4.7(3) ?
C1 C2 C3 C4 . . . . -179.64(18) ?
C1 C2 C7 C6 . . . . 179.67(18) ?
C8 C9 C10 C11 . . . . 179.29(18) ?
C8 C9 C14 C13 . . . . -179.73(17) ?
C9 C14 C13 C12 . . . . 0.0(3) ?
C12 C11 C10 C9 . . . . 1.0(3) ?
C11 C12 C13 C14 . . . . 2.5(3) ?
C10 C9 C14 C13 . . . . -1.9(3) ?
C2 C3 C4 C5 . . . . -0.2(3) ?
C3 C2 C7 C6 . . . . 1.3(3) ?
C5 C6 C7 C2 . . . . 0.2(3) ?
C6 C5 C4 C3 . . . . 1.7(3) ?
C14 C9 C10 C11 . . . . 1.5(3) ?
C13 C12 C11 C10 . . . . -2.9(3) ?
C4 C5 C6 C7 . . . . -1.7(3) ?
C7 C2 C3 C4 . . . . -1.3(3) ?
C17 N2 C15 C16 . . . . -60.3(13) ?
C17 N2 C19 C20 . . . . 179.0(5) ?
C17 N2 C21 C22 . . . . 61.0(12) ?
C15 N2 C17 C18 . . . . -59.8(8) ?
C15 N2 C19 C20 . . . . 58.0(8) ?
C15 N2 C21 C22 . . . . -178.8(10) ?
C19 N2 C17 C18 . . . . 179.2(5) ?
C19 N2 C15 C16 . . . . 58.4(13) ?
C19 N2 C21 C22 . . . . -58.7(12) ?
C21 N2 C17 C18 . . . . 56.8(8) ?
C21 N2 C15 C16 . . . . 179.1(11) ?
C21 N2 C19 C20 . . . . -58.7(8) ?
C23 N3 C25 C26 . . . . -65.0(10) ?
C23 N3 C27 C28 . . . . 174.7(8) ?
C23 N3 C29 C30 . . . . 49.9(11) ?
C25 N3 C23 C24 . . . . -65.6(11) ?
C25 N3 C27 C28 . . . . 52.8(11) ?
C25 N3 C29 C30 . . . . 170.5(8) ?
C27 N3 C23 C24 . . . . 171.9(8) ?
C27 N3 C25 C26 . . . . 53.8(10) ?
C27 N3 C29 C30 . . . . -67.4(10) ?
C29 N3 C23 C24 . . . . 51.5(11) ?
C29 N3 C25 C26 . . . . 175.2(7) ?
C29 N3 C27 C28 . . . . -65.5(11) ?