#------------------------------------------------------------------------------
#$Date: 2024-05-23 04:50:14 +0300 (Thu, 23 May 2024) $
#$Revision: 292001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312517.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_2312517
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 '[Cu2 (C7 H5 O3)4 (C10 H8 N2 O2)2], 2C4 H8 O2'
_chemical_formula_moiety 'C48 H36 Cu2 N4 O16, 2(C4 H8 O2)'
_chemical_formula_sum 'C56 H52 Cu2 N4 O20'
_chemical_formula_weight 1228.09
_chemical_name_systematic
;
Tetrakis(\m-4-hydroxybenzoato)bis[(4,4'-bipyridine
N,N'-dioxide)copper(II)] dioxane disolvate
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 61
_space_group_name_Hall '-P 2ac 2ab'
_space_group_name_H-M_alt 'P b c a'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.5993(3)
_cell_length_b 16.4583(2)
_cell_length_c 19.7389(2)
_cell_measurement_reflns_used 10015
_cell_measurement_temperature 99.99(10)
_cell_measurement_theta_max 76.6530
_cell_measurement_theta_min 4.2990
_cell_volume 5717.46(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.960
_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 0.0557
_diffrn_reflns_av_unetI/netI 0.0498
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 23256
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.925
_diffrn_reflns_theta_min 4.306
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.594
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.34416
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.427
_exptl_crystal_description irregular
_exptl_crystal_F_000 2536
_exptl_crystal_size_max 0.089
_exptl_crystal_size_mid 0.072
_exptl_crystal_size_min 0.051
_refine_diff_density_max 0.592
_refine_diff_density_min -0.677
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.061
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 427
_refine_ls_number_reflns 5876
_refine_ls_number_restraints 110
_refine_ls_restrained_S_all 1.057
_refine_ls_R_factor_all 0.0568
_refine_ls_R_factor_gt 0.0444
_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^)+(0.0724P)^2^+2.8715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1210
_refine_ls_wR_factor_ref 0.1294
_reflns_number_gt 4731
_reflns_number_total 5876
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jx3083.cif
_cod_data_source_block compound_9
_cod_database_code 2312517
_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 0.871
_shelx_estimated_absorpt_t_max 0.923
_shelx_hkl_file
;
0 0 2 1781.41 99.92
0 0 3 -0.63 0.69
0 0 4 9999.00 560.52
0 0 5 0.21 0.96
0 0 -5 0.15 0.61
0 0 -6 2152.19 122.91
0 0 6 2280.39 123.07
0 0 7 -1.06 1.20
0 0 8 172.45 10.11
0 0 -9 0.27 2.27
0 0 -9 0.12 1.12
0 0 -10 128.14 8.24
0 0 -10 121.07 7.28
0 0 -11 -0.87 2.30
0 0 -11 0.21 1.19
0 0 -12 400.16 22.94
0 0 -12 406.01 23.91
0 0 -13 0.53 1.38
0 0 -13 0.64 2.28
0 0 -14 290.22 17.56
0 0 -14 302.89 16.59
0 0 -14 271.65 16.43
0 0 -15 -1.98 1.76
0 0 -15 -0.07 1.36
0 0 -16 110.82 6.53
0 0 -16 94.84 6.31
0 0 -17 1.67 1.74
0 0 -18 49.81 3.78
0 0 -19 0.86 1.72
0 0 -20 17.17 2.11
0 0 -21 -1.38 1.38
0 0 -22 7.88 1.35
0 0 -23 0.18 0.86
-1 0 -1 0.15 0.72
-1 0 1 -0.51 0.50
1 0 1 -0.05 0.23
-1 0 -2 112.92 6.96
1 0 2 123.63 6.84
-1 0 -3 -0.47 0.94
1 0 3 -0.06 0.66
-1 0 -3 1.13 1.67
1 0 4 19.98 1.43
-1 0 -4 21.82 2.56
1 0 5 1.12 0.92
-1 0 -5 -2.21 2.21
-1 0 -5 0.17 1.16
-1 0 -6 40.21 3.90
1 0 6 46.63 3.08
-1 0 -7 1.01 1.39
-1 0 -7 0.80 2.17
1 0 7 0.38 1.00
1 0 8 456.78 25.93
-1 0 -8 452.76 26.55
-1 0 -9 0.77 1.08
-1 0 -9 -0.30 2.59
-1 0 -10 117.32 6.96
1 0 -10 109.28 6.95
-1 0 -10 129.66 8.15
1 0 -10 134.04 8.00
1 0 -11 -0.16 1.25
1 0 -11 -2.45 2.27
-1 0 -11 0.38 2.52
-1 0 -11 1.19 1.17
-1 0 -12 10.65 1.57
-1 0 -12 13.27 2.88
1 0 -12 13.38 2.62
1 0 -12 10.60 1.62
1 0 -13 -0.20 2.24
-1 0 -13 -0.22 2.13
1 0 -13 -0.47 1.51
-1 0 -13 1.30 1.33
-1 0 -13 -0.33 1.13
1 0 -14 9.43 1.84
-1 0 -14 10.23 1.54
-1 0 -14 5.24 2.39
1 0 -14 9.18 1.41
-1 0 -14 10.96 1.82
1 0 -15 -1.03 1.36
-1 0 -15 -0.54 1.60
-1 0 -15 0.21 1.35
1 0 -15 0.73 1.69
1 0 -16 229.57 13.68
-1 0 -16 232.52 13.60
-1 0 -16 232.80 13.65
-1 0 -17 0.17 1.59
1 0 -17 1.69 1.84
-1 0 -17 -1.21 1.70
1 0 -18 53.80 4.02
-1 0 -18 52.98 4.00
-1 0 -19 1.26 1.66
1 0 -19 -1.27 1.70
1 0 -20 7.93 1.78
-1 0 -20 8.74 1.74
-1 0 -21 1.43 1.36
1 0 -21 0.69 1.41
-1 0 -22 16.91 1.70
1 0 -22 16.27 1.66
1 0 -23 0.09 0.86
-1 0 -23 0.26 0.85
-2 0 0 179.19 11.30
-2 0 0 228.31 11.48
2 0 1 0.05 0.25
-2 0 -1 -0.17 1.08
-2 0 1 -1.68 1.20
-2 0 1 0.10 0.27
-2 0 2 1017.99 59.81
2 0 2 1118.10 59.82
-2 0 3 0.02 0.70
2 0 3 0.27 0.74
-2 0 -3 0.22 1.23
-2 0 4 34.52 2.27
-2 0 -4 34.04 2.65
2 0 4 34.19 2.24
-2 0 -4 36.69 3.47
-2 0 -5 -0.22 1.75
-2 0 5 -0.55 0.91
-2 0 -5 0.40 2.48
2 0 5 -0.23 0.88
-2 0 -6 130.95 8.77
-2 0 6 133.52 7.97
2 0 6 128.82 7.95
2 0 7 -0.29 1.00
-2 0 -7 -0.13 2.58
-2 0 -7 -1.30 1.90
-2 0 7 0.45 1.01
-2 0 -8 122.40 7.22
-2 0 -8 126.71 8.27
-2 0 -9 1.23 1.13
-2 0 -9 -1.32 2.72
-2 0 -10 101.44 7.14
-2 0 -10 98.03 5.96
-2 0 -11 0.73 1.18
2 0 -11 -0.78 2.23
-2 0 -11 -1.85 2.61
2 0 -12 1067.42 63.47
-2 0 -12 1146.94 63.46
-2 0 -12 1167.63 64.66
2 0 -12 1195.69 64.27
-2 0 -13 -1.41 1.39
-2 0 -13 -2.09 2.51
-2 0 -13 0.18 1.21
2 0 -13 0.07 1.52
2 0 -14 635.64 35.45
-2 0 -14 616.80 36.54
-2 0 -14 622.19 35.36
-2 0 -14 612.87 35.40
-2 0 -15 -0.53 1.68
-2 0 -15 -0.14 1.44
-2 0 -15 -0.25 2.18
-2 0 -16 84.78 5.73
-2 0 -16 92.14 5.80
2 0 -16 92.53 5.88
-2 0 -17 0.94 1.71
2 0 -17 1.62 1.76
-2 0 -17 1.79 1.69
-2 0 -18 0.97 1.74
2 0 -18 1.97 1.75
-2 0 -18 0.94 1.78
2 0 -19 -0.09 1.66
-2 0 -19 0.25 1.65
-2 0 -20 48.16 3.45
2 0 -20 45.48 3.45
-2 0 -21 0.60 1.34
2 0 -21 -0.82 1.30
2 0 -22 5.17 1.26
-2 0 -22 9.60 1.27
2 0 -23 0.82 0.89
-2 0 -23 -0.79 0.82
-3 0 0 1.99 1.43
-3 0 0 -1.62 2.06
-3 0 1 0.26 1.81
-3 0 -1 0.80 1.62
-3 0 -1 -1.00 2.10
-3 0 2 163.24 9.76
-3 0 -2 170.18 10.31
3 0 2 182.77 9.77
-3 0 -3 1.07 2.25
-3 0 3 -0.26 0.64
3 0 3 -0.02 0.64
-3 0 4 6.47 0.96
-3 0 -4 8.28 2.41
3 0 4 6.30 0.88
-3 0 -5 1.46 2.87
-3 0 -5 -0.53 2.45
3 0 5 0.23 0.83
-3 0 5 -0.87 0.91
3 0 6 368.35 22.17
-3 0 6 385.19 22.19
-3 0 -6 410.10 23.02
-3 0 -7 -1.37 2.60
-3 0 -7 -4.23 3.20
-3 0 -8 0.71 1.05
-3 0 -8 2.53 2.89
-3 0 -9 -1.11 3.04
-3 0 -9 -0.42 1.12
-3 0 -10 110.55 6.63
-3 0 -10 112.63 7.88
-3 0 -11 1.52 2.58
-3 0 -11 -0.10 1.23
-3 0 -12 10.14 2.83
3 0 -12 11.00 2.17
-3 0 -12 10.33 1.58
-3 0 -13 0.96 1.25
-3 0 -13 -0.24 2.56
-3 0 -13 -0.98 2.00
3 0 -13 -0.14 1.45
-3 0 -13 -1.74 1.43
-3 0 -14 84.29 5.01
3 0 -14 70.73 5.08
-3 0 -14 77.73 6.24
-3 0 -14 75.85 5.01
-3 0 -15 2.66 2.38
-3 0 -15 -2.14 1.55
-3 0 -15 0.75 1.47
3 0 -15 0.08 1.72
3 0 -16 14.40 2.25
-3 0 -16 15.68 2.05
-3 0 -16 19.68 2.13
-3 0 -17 -0.26 1.65
-3 0 -17 0.50 1.77
3 0 -17 1.53 1.84
-3 0 -18 12.89 2.17
3 0 -18 14.32 2.17
-3 0 -18 14.97 2.13
3 0 -19 2.03 1.76
-3 0 -19 0.96 1.57
3 0 -20 155.94 9.74
-3 0 -20 169.44 9.73
-3 0 -21 -1.86 1.34
3 0 -21 -0.27 1.30
-3 0 -22 114.26 6.79
3 0 -22 112.98 6.82
3 0 -23 0.71 0.84
-3 0 -23 0.12 0.76
-4 0 0 8831.99 495.63
-4 0 -1 -0.15 2.00
-4 0 1 -1.48 2.23
-4 0 -1 1.19 2.63
-4 0 -2 33.31 3.16
-4 0 -3 0.49 2.30
-4 0 -3 2.64 2.57
-4 0 -4 53.97 4.75
-4 0 -5 3.26 2.80
-4 0 -6 143.86 8.57
-4 0 -6 110.31 8.34
-4 0 -7 -0.17 3.02
-4 0 -7 -1.39 2.76
-4 0 -7 0.93 1.02
-4 0 -8 525.89 29.87
-4 0 -8 536.45 30.95
-4 0 -9 -0.39 2.68
-4 0 -9 0.53 1.10
-4 0 -10 2.41 1.23
-4 0 -10 3.39 2.86
-4 0 -11 0.60 1.21
-4 0 -11 -2.72 2.79
-4 0 -12 40.89 4.57
-4 0 -12 47.89 3.27
-4 0 -12 47.53 3.29
-4 0 -12 47.72 3.67
-4 0 -13 1.44 1.36
-4 0 -13 1.30 2.04
-4 0 -13 -0.07 1.31
-4 0 -13 2.83 2.72
-4 0 -14 87.16 6.13
-4 0 -14 80.33 6.89
-4 0 -14 85.69 5.55
-4 0 -14 97.35 5.61
4 0 -14 81.76 5.61
-4 0 -15 0.61 1.53
-4 0 -15 0.15 1.48
-4 0 -15 4.10 2.79
4 0 -15 -0.68 1.70
-4 0 -16 115.12 7.04
-4 0 -16 117.00 7.01
-4 0 -16 102.47 8.26
4 0 -16 107.67 7.10
-4 0 -17 -0.09 1.64
4 0 -17 -0.72 1.78
-4 0 -17 -0.82 1.75
-4 0 -18 0.98 1.61
4 0 -18 2.55 1.75
-4 0 -18 0.69 1.65
4 0 -19 0.25 1.69
-4 0 -19 0.59 1.69
-4 0 -19 -2.88 1.59
4 0 -20 18.01 1.98
-4 0 -20 19.06 2.01
4 0 -21 -0.26 1.25
-4 0 -21 -0.30 1.17
-4 0 -22 1.76 1.01
4 0 -22 4.23 1.12
-4 0 -23 0.04 0.73
4 0 -23 -0.44 0.82
-5 0 0 -1.82 2.85
-5 0 -1 4.30 3.20
-5 0 -1 1.16 2.29
-5 0 1 1.44 2.65
-5 0 -2 -0.75 2.40
-5 0 -3 0.24 2.51
-5 0 -4 182.76 11.67
-5 0 -5 0.67 2.90
-5 0 -6 352.63 22.12
-5 0 -6 366.99 21.15
-5 0 -7 -0.18 2.98
-5 0 -7 0.18 2.75
-5 0 -7 1.28 1.04
-5 0 -8 751.64 44.45
-5 0 -8 772.95 43.40
-5 0 -9 -2.71 2.86
-5 0 -9 0.97 1.12
-5 0 -10 906.26 50.41
-5 0 -10 838.52 51.52
-5 0 -11 -0.28 1.23
-5 0 -11 0.96 2.69
-5 0 -12 198.30 13.62
-5 0 -12 209.33 12.24
-5 0 -12 214.33 12.50
-5 0 -13 0.80 1.33
-5 0 -13 2.80 2.78
-5 0 -13 1.39 2.04
-5 0 -13 0.07 1.41
-5 0 -14 150.65 9.45
-5 0 -14 143.58 8.95
-5 0 -14 154.93 8.93
-5 0 -14 140.71 10.48
-5 0 -15 -0.94 2.95
-5 0 -15 -0.32 1.52
-5 0 -15 -0.53 1.58
5 0 -15 -0.92 1.73
5 0 -16 26.58 2.70
-5 0 -16 25.02 4.13
-5 0 -16 31.36 2.62
-5 0 -16 26.20 2.54
-5 0 -17 -0.96 1.65
5 0 -17 0.80 1.78
-5 0 -17 -0.68 1.62
-5 0 -18 124.91 7.26
5 0 -18 108.52 7.27
-5 0 -18 115.41 7.28
-5 0 -19 -0.49 1.74
5 0 -19 0.97 1.59
-5 0 -19 1.99 1.48
-5 0 -20 106.60 6.34
5 0 -20 98.61 6.35
5 0 -21 0.80 1.20
-5 0 -21 1.47 1.13
-5 0 -22 143.40 8.10
5 0 -22 132.08 8.13
-5 0 24 4.95 0.88
-6 0 0 -1.44 3.03
-6 0 -1 -2.38 3.38
-6 0 -2 1337.53 75.89
-6 0 -3 -0.57 2.85
-6 0 -4 679.53 34.32
-6 0 -4 521.73 33.71
-6 0 -5 0.31 0.92
-6 0 -5 0.99 3.01
-6 0 -6 182.12 10.60
-6 0 -6 200.47 12.21
-6 0 -7 0.94 1.00
-6 0 -7 4.07 3.26
-6 0 -7 3.12 2.97
-6 0 -8 26.83 2.06
-6 0 -8 22.38 3.71
-6 0 -9 -1.36 1.18
-6 0 -9 -0.92 3.06
-6 0 -10 86.09 5.20
-6 0 -10 74.62 6.69
-6 0 -11 2.40 2.83
-6 0 -11 0.41 1.28
-6 0 -12 98.38 7.64
-6 0 -12 94.14 5.90
-6 0 -13 0.20 1.39
-6 0 -13 1.95 1.53
-6 0 -13 3.69 3.06
-6 0 -14 37.08 4.66
-6 0 -14 36.29 2.86
-6 0 -14 36.40 2.95
-6 0 -14 37.91 3.59
6 0 -15 -0.83 1.74
-6 0 -15 -1.21 1.57
-6 0 -15 0.34 3.00
-6 0 -15 3.29 1.67
-6 0 -16 2.94 1.55
6 0 -16 0.79 1.79
-6 0 -16 2.28 1.68
-6 0 -17 0.85 1.59
-6 0 -17 3.57 1.73
6 0 -17 0.27 1.75
6 0 -18 21.51 2.31
-6 0 -18 16.07 2.18
-6 0 -18 19.17 2.09
6 0 -19 0.78 1.58
-6 0 -19 -0.47 1.56
-6 0 -19 -0.69 1.38
-6 0 -20 1.53 1.25
6 0 -20 0.63 1.40
-6 0 -21 -0.46 1.06
6 0 -21 1.70 1.21
6 0 -22 0.24 0.90
-7 0 -1 1.42 3.37
-7 0 -2 219.68 14.17
-7 0 -3 -2.31 2.74
-7 0 -4 255.76 17.35
-7 0 -4 332.52 18.05
-7 0 -5 -0.59 3.16
-7 0 -5 -1.83 3.68
-7 0 -6 286.41 15.28
-7 0 -6 289.87 15.39
-7 0 7 1.34 0.93
-7 0 -7 0.04 1.02
-7 0 -7 -0.39 1.23
-7 0 -8 336.60 19.61
-7 0 -8 351.58 18.03
-7 0 -9 1.55 3.04
-7 0 -9 0.05 1.13
-7 0 -10 109.92 8.63
-7 0 -10 116.40 7.18
-7 0 -10 119.67 7.05
-7 0 -11 -0.89 3.34
-7 0 -11 -1.02 1.34
-7 0 -11 -0.24 1.63
-7 0 -12 48.03 5.50
-7 0 -12 53.18 3.63
-7 0 -13 -3.34 3.24
-7 0 -13 -2.20 1.43
-7 0 -14 36.54 5.05
-7 0 -14 41.06 3.05
-7 0 -15 -0.08 1.58
-7 0 -15 0.45 1.41
-7 0 -16 47.66 3.23
-7 0 -16 38.27 3.26
7 0 -16 38.51 3.27
-7 0 -17 -0.07 1.51
7 0 -17 -0.52 1.76
-7 0 -17 -0.48 1.59
7 0 -18 13.72 2.01
-7 0 -18 17.14 2.16
-7 0 -18 16.79 1.87
-7 0 -19 0.22 1.66
-7 0 -19 -0.19 1.26
7 0 -19 0.60 1.42
-7 0 -20 13.05 1.47
7 0 -20 12.57 1.67
7 0 -21 -0.66 1.11
7 0 -22 50.28 3.23
-7 0 23 -0.24 1.03
-8 0 0 676.47 38.34
-8 0 1 -0.93 1.56
-8 0 2 6.85 1.67
-8 0 -2 3.84 1.62
-8 0 -3 1.15 1.54
-8 0 3 -0.06 1.43
-8 0 4 577.21 34.79
-8 0 -4 641.24 34.84
-8 0 -4 667.68 36.02
-8 0 5 0.56 1.26
-8 0 -5 -0.44 3.11
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7 -18 6 1.36 1.54
7 -18 -6 3.49 1.18
-8 -18 0 31.64 2.10
8 -18 0 28.21 1.92
-8 -18 1 3.72 1.00
8 -18 2 82.92 5.02
8 -18 -2 84.87 5.00
-8 -18 2 72.48 4.76
8 -18 -3 9.29 1.63
-8 -18 3 8.93 1.23
8 -18 4 4.36 1.49
8 -18 -4 1.09 1.29
8 -18 5 26.17 2.39
8 -18 -5 28.75 2.21
8 -18 6 42.71 3.14
8 -18 -6 45.41 2.98
8 -18 -7 -0.43 0.80
9 -18 0 -0.26 1.28
9 -18 1 1.10 1.28
9 -18 2 6.46 1.40
9 -18 3 0.73 1.25
9 -18 -3 0.14 1.18
9 -18 4 -0.62 1.26
9 -18 -4 1.55 1.13
9 -18 5 0.69 1.24
9 -18 -5 -1.45 1.05
9 -18 -6 1.58 0.85
10 -18 0 73.79 4.56
10 -18 1 4.67 1.17
10 -18 -1 4.27 1.12
10 -18 2 39.67 2.72
10 -18 3 1.95 1.07
10 -18 4 0.36 0.98
10 -18 -4 -0.64 0.88
10 -18 -5 5.10 0.88
11 -18 0 0.68 0.81
11 -18 1 0.10 0.77
11 -18 -1 -1.24 0.79
11 -18 -2 2.27 0.74
0 -19 0 -0.05 1.26
0 -19 1 -2.89 1.32
0 -19 -1 -2.14 1.34
0 -19 2 0.53 1.23
0 -19 -2 1.57 1.35
0 -19 3 0.46 1.14
0 -19 4 -1.21 1.12
0 -19 5 0.08 1.04
0 -19 6 -0.51 0.96
0 -19 7 0.50 0.84
0 -19 -9 -0.33 0.63
-1 -19 0 -0.05 1.31
1 -19 0 -0.54 1.21
1 -19 1 64.53 4.59
-1 -19 1 67.43 4.27
1 -19 1 64.11 4.21
1 -19 -1 69.65 4.27
-1 -19 2 6.10 1.39
1 -19 2 5.19 1.28
-1 -19 3 75.49 4.56
1 -19 3 70.09 4.48
-1 -19 4 19.12 1.76
1 -19 4 17.91 1.63
-1 -19 -4 19.47 1.83
-1 -19 5 26.78 2.05
1 -19 5 25.74 1.98
-1 -19 6 51.52 3.22
1 -19 6 49.06 3.15
-1 -19 7 2.23 0.91
1 -19 7 1.29 0.76
-1 -19 -7 1.65 0.89
-1 -19 -8 22.26 1.60
2 -19 0 8.28 1.92
2 -19 0 7.20 1.35
2 -19 1 15.15 2.27
2 -19 -1 20.57 2.11
-2 -19 1 20.26 1.86
2 -19 1 17.58 1.68
2 -19 2 3.33 1.91
-2 -19 2 2.80 1.29
2 -19 2 3.47 1.14
-2 -19 -2 2.90 1.34
2 -19 3 -3.11 1.95
-2 -19 3 0.72 1.25
2 -19 3 -0.36 1.03
-2 -19 -3 -0.98 1.23
-2 -19 4 5.59 1.28
2 -19 4 4.36 1.05
-2 -19 -4 6.82 1.32
-2 -19 5 35.69 2.54
2 -19 5 33.24 2.38
-2 -19 -5 40.17 2.53
-2 -19 6 3.22 1.06
2 -19 6 2.09 0.84
-2 -19 -6 1.60 1.02
-2 -19 7 15.20 1.28
-2 -19 -7 14.08 1.21
3 -19 0 1.36 1.67
-3 -19 0 0.40 1.30
3 -19 0 -0.69 1.10
3 -19 1 35.83 2.95
3 -19 -1 34.71 2.73
-3 -19 -1 34.00 2.47
3 -19 1 29.28 2.29
3 -19 2 3.53 1.83
3 -19 -2 3.68 1.45
-3 -19 -2 0.24 1.25
3 -19 2 2.11 1.03
3 -19 3 23.12 2.47
-3 -19 3 19.77 1.86
3 -19 3 19.81 1.62
-3 -19 -3 20.06 1.84
3 -19 4 0.68 1.87
-3 -19 4 0.91 1.16
3 -19 4 -0.40 0.87
-3 -19 -4 -0.13 1.03
3 -19 5 11.58 1.15
-3 -19 -5 14.95 1.35
-3 -19 5 12.46 1.45
-3 -19 6 0.04 0.99
3 -19 6 0.83 0.64
-3 -19 -6 -0.34 0.86
-3 -19 7 5.23 1.00
4 -19 0 0.62 1.62
-4 -19 0 0.28 1.20
4 -19 0 -0.31 1.00
4 -19 1 1.78 1.70
4 -19 -1 -0.26 1.54
-4 -19 1 1.00 1.20
-4 -19 -1 1.84 1.21
4 -19 1 -0.29 0.90
4 -19 2 5.11 1.81
4 -19 -2 2.97 1.53
-4 -19 -2 4.35 1.20
4 -19 2 2.73 0.96
4 -19 3 11.40 2.00
4 -19 3 7.97 1.07
-4 -19 -3 11.41 1.32
-4 -19 4 11.03 1.39
4 -19 4 8.61 1.02
-4 -19 -4 9.71 1.25
-4 -19 5 33.23 2.13
-4 -19 -5 31.07 1.96
-4 -19 6 2.36 1.00
5 -19 0 0.32 1.55
-5 -19 0 -0.13 1.08
5 -19 0 -0.13 0.86
5 -19 1 0.46 1.57
5 -19 -1 0.49 1.48
-5 -19 1 0.61 1.14
-5 -19 -1 1.56 1.05
5 -19 1 -0.31 0.84
5 -19 -1 0.42 0.86
5 -19 2 1.55 1.63
5 -19 -2 1.84 1.43
-5 -19 2 5.39 1.21
-5 -19 -2 3.97 1.03
5 -19 2 3.83 0.80
5 -19 3 1.07 1.60
5 -19 -3 -0.68 1.38
-5 -19 3 0.89 1.10
-5 -19 -3 1.48 0.90
5 -19 3 0.43 0.66
-5 -19 6 5.84 1.01
6 -19 0 59.35 3.55
-6 -19 0 55.82 3.19
6 -19 1 0.06 1.46
6 -19 -1 2.86 1.42
-6 -19 1 0.49 1.01
-6 -19 -1 0.48 0.87
6 -19 1 -0.61 0.63
6 -19 -1 1.03 0.80
6 -19 2 39.65 2.68
6 -19 -2 43.70 2.58
-6 -19 2 37.68 2.26
6 -19 -3 10.41 1.53
-6 -19 3 11.01 1.28
6 -19 -4 5.71 1.24
-6 -19 4 6.20 1.08
7 -19 0 0.37 1.30
-7 -19 0 0.42 0.75
7 -19 1 46.02 2.68
7 -19 -1 46.12 2.62
7 -19 -2 2.27 1.22
-7 -19 2 1.78 0.82
7 -19 -2 1.62 0.63
7 -19 -3 19.53 1.78
7 -19 4 0.51 1.24
7 -19 -4 1.40 0.98
8 -19 -1 12.15 1.39
8 -19 -2 -0.48 1.01
8 -19 3 0.35 1.10
8 -19 -3 -0.70 0.92
8 -19 4 3.35 1.05
9 -19 1 40.26 2.64
9 -19 2 2.22 0.84
0 -20 0 99.71 5.92
0 -20 1 16.46 1.51
0 -20 -1 17.85 1.56
0 -20 2 78.87 4.88
0 -20 -2 85.18 4.95
0 -20 3 3.03 0.90
0 -20 4 56.83 3.46
0 -20 5 31.72 2.16
0 -20 -5 37.88 2.29
0 -20 -6 8.12 0.91
-1 -20 0 -0.11 0.99
1 -20 0 -0.92 0.95
-1 -20 1 0.44 0.97
1 -20 1 -0.07 0.92
1 -20 -1 2.48 0.99
-1 -20 2 6.01 1.10
1 -20 2 8.62 1.04
1 -20 -2 9.61 1.18
-1 -20 3 0.16 0.87
1 -20 3 1.17 0.81
-1 -20 -3 0.82 0.92
1 -20 -3 2.70 0.99
-1 -20 4 2.39 0.82
1 -20 4 2.65 0.72
-1 -20 -4 2.18 0.91
-1 -20 5 3.19 0.74
1 -20 5 3.58 0.64
-1 -20 -5 3.75 0.81
-1 -20 6 2.75 0.61
-1 -20 -6 2.54 0.64
1 -20 -6 2.86 0.75
2 -20 0 24.86 1.82
-2 -20 1 0.33 0.97
2 -20 1 -0.71 0.84
2 -20 -1 1.02 0.89
-2 -20 2 21.55 1.67
2 -20 2 18.99 1.52
-2 -20 -2 20.77 1.67
2 -20 -2 21.54 1.64
-2 -20 3 10.67 1.16
2 -20 3 7.34 0.96
-2 -20 -3 11.12 1.17
2 -20 -3 11.00 1.19
-2 -20 4 22.07 1.52
2 -20 4 15.98 1.34
-2 -20 -4 20.32 1.50
2 -20 -4 21.57 1.58
-2 -20 5 19.75 1.48
-2 -20 -5 20.45 1.45
2 -20 -5 20.83 1.58
-3 -20 0 -0.77 0.95
3 -20 0 -0.09 0.75
3 -20 1 17.21 1.38
3 -20 -1 16.60 1.45
3 -20 2 4.85 0.79
-3 -20 -2 4.61 0.96
3 -20 -2 5.45 0.94
-3 -20 3 14.09 1.31
3 -20 3 12.39 1.09
-3 -20 -3 17.15 1.27
3 -20 -3 15.41 1.28
3 -20 -4 10.65 1.04
-3 -20 4 7.79 1.00
-3 -20 -4 8.17 0.91
-3 -20 5 0.21 0.65
3 -20 -5 1.46 0.73
3 -20 -6 18.95 1.39
-4 -20 0 7.29 0.97
4 -20 0 6.01 0.81
-4 -20 1 1.04 0.84
-4 -20 -1 2.36 0.84
4 -20 1 1.21 0.60
4 -20 -1 1.70 0.70
-4 -20 2 -0.40 0.82
-4 -20 -2 0.85 0.73
4 -20 -2 0.29 0.69
-4 -20 -3 3.76 0.67
4 -20 -3 3.53 0.76
4 -20 -4 0.82 0.67
4 -20 -5 3.98 0.71
5 -20 0 -0.37 1.01
-5 -20 0 -0.20 0.64
-5 -20 1 0.76 0.70
-5 -20 -1 0.54 0.60
-5 -20 2 -0.47 0.69
5 -20 -2 0.60 0.52
-5 -20 3 -0.18 0.64
0 0 0 0.00 0.00
TITL CC192B in Pbca
REM Pbca (#61, found as Pcab in ba-c setting)
CELL 1.54184 17.599281 16.458263 19.738927 90.0000 90.0000 90.0000
ZERR 20.00 0.000269 0.000205 0.000248 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC C H N O Cu
UNIT 200.00 240.00 40.00 60.00 20.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 38124
_shelx_res_file
;
TITL cc192b_a.res in Pbca
compound_9.res
created by SHELXL-2018/3 at 13:52:05 on 10-Mar-2024
REM Old TITL CC192B in Pbca
REM SHELXT solution in Pbca
REM R1 0.109, Rweak 0.003, Alpha 0.032, Orientation as input
REM Formula found by SHELXT: C30 N2 O8 Cu
CELL 1.54184 17.5993 16.4583 19.7389 90 90 90
ZERR 4 0.0003 0.0002 0.0002 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Cu N O
UNIT 224 208 8 16 80
EQIV $1 1-X,1-Y,1-Z
DFIX 0.85 O3 H3 O6 H6
SIMU 0.01 0.02 2 C29 C30 C32 C31 O12 O10
RIGU 0.01 0.01 O11 C25 C28 C26 C27 O9
ISOR 0.01 0.02 O10 C29 C32 C30 C31 O12
L.S. 10
PLAN 1
SIZE 0.051 0.072 0.089
TEMP -173.16(10)
CONF
FREE Cu1 Cu1_$1
BOND $H
HTAB
list 4
MORE -1
fmap 2
acta
REM
REM
REM
WGHT 0.072400 2.871500
FVAR 0.16884 0.80962
CU1 3 0.555475 0.531106 0.533079 11.00000 0.02456 0.01616 =
0.01396 0.00019 0.00016 -0.00172
O5 5 0.502477 0.366999 0.464009 11.00000 0.02796 0.02033 =
0.02727 -0.00302 -0.00463 0.00122
O7 5 0.655733 0.579456 0.576703 11.00000 0.02854 0.03061 =
0.01308 -0.00390 0.00082 -0.00724
O1 5 0.591367 0.560750 0.442588 11.00000 0.03474 0.03635 =
0.01608 0.00015 0.00339 -0.00989
O8 5 0.617626 0.683830 1.058310 11.00000 0.04049 0.02785 =
0.01369 -0.00251 0.00000 0.00209
O2 5 0.496367 0.504466 0.383638 11.00000 0.03544 0.03343 =
0.01511 0.00199 0.00108 -0.00927
O4 5 0.598731 0.422649 0.522090 11.00000 0.03077 0.02059 =
0.03803 -0.00570 -0.00824 0.00016
O3 5 0.713535 0.631499 0.149723 11.00000 0.03585 0.04200 =
0.01832 0.00731 0.00572 0.00166
AFIX 147
H3 2 0.683225 0.640715 0.117760 11.00000 -1.50000
AFIX 0
O6 5 0.722551 0.065801 0.496278 11.00000 0.03271 0.02120 =
0.05239 -0.00717 -0.01517 0.00436
AFIX 147
H6 2 0.761058 0.068772 0.521300 11.00000 -1.50000
AFIX 0
N1 4 0.652562 0.594067 0.643206 11.00000 0.02518 0.02331 =
0.01318 -0.00238 -0.00194 -0.00239
N2 4 0.625488 0.670970 0.992461 11.00000 0.03342 0.02114 =
0.01456 -0.00288 -0.00095 0.00000
PART 1
O11 5 0.308947 0.710459 0.734665 21.00000 0.03893 0.04868 =
0.03372 -0.00534 0.00027 0.00944
PART 0
C8 1 0.566966 0.364008 0.492301 11.00000 0.02639 0.01943 =
0.01753 0.00155 0.00099 -0.00110
C9 1 0.608208 0.285248 0.491817 11.00000 0.02595 0.02323 =
0.01865 0.00020 0.00050 -0.00071
C2 1 0.598246 0.565273 0.324151 11.00000 0.03358 0.01874 =
0.01802 0.00161 0.00323 0.00033
C1 1 0.558776 0.541178 0.388169 11.00000 0.02992 0.01972 =
0.01649 0.00062 0.00095 0.00090
C15 1 0.630408 0.668243 0.664263 11.00000 0.03430 0.02179 =
0.01946 0.00294 -0.00175 -0.00079
AFIX 43
H15 2 0.617842 0.709079 0.632146 11.00000 -1.20000
AFIX 0
C17 1 0.643671 0.625565 0.780601 11.00000 0.02987 0.01972 =
0.01838 -0.00093 -0.00212 0.00055
C10 1 0.680668 0.280986 0.520131 11.00000 0.03016 0.01800 =
0.02512 -0.00026 -0.00185 0.00002
AFIX 43
H10 2 0.703137 0.328469 0.538773 11.00000 -1.20000
AFIX 0
C16 1 0.626073 0.684555 0.732525 11.00000 0.03662 0.01915 =
0.01958 -0.00139 0.00087 0.00256
AFIX 43
H16 2 0.610782 0.737066 0.747134 11.00000 -1.20000
AFIX 0
C21 1 0.605083 0.712599 0.879419 11.00000 0.03476 0.02030 =
0.01838 0.00137 -0.00345 0.00470
AFIX 43
H21 2 0.585371 0.751688 0.848675 11.00000 -1.20000
AFIX 0
C20 1 0.638542 0.642186 0.854141 11.00000 0.03167 0.01953 =
0.01649 -0.00121 -0.00195 -0.00041
C5 1 0.673788 0.609240 0.205791 11.00000 0.03381 0.02575 =
0.01797 0.00363 0.00726 0.00216
C3 1 0.672122 0.595782 0.326945 11.00000 0.03151 0.02243 =
0.01721 0.00147 0.00199 0.00260
AFIX 43
H3A 2 0.696648 0.601726 0.369532 11.00000 -1.20000
AFIX 0
C12 1 0.686798 0.138711 0.495079 11.00000 0.02940 0.01983 =
0.03053 -0.00254 -0.00371 0.00247
C23 1 0.659190 0.601966 0.970359 11.00000 0.04405 0.02152 =
0.01863 0.00105 -0.00386 0.00653
AFIX 43
H23 2 0.677647 0.563450 1.002205 11.00000 -1.20000
AFIX 0
PART 1
O9 5 0.456516 0.666158 0.777695 21.00000 0.03648 0.07659 =
0.03489 -0.01409 -0.00164 0.01228
PART 0
C11 1 0.720146 0.208451 0.521369 11.00000 0.02724 0.02273 =
0.02358 -0.00030 -0.00317 -0.00136
AFIX 43
H11 2 0.769830 0.206259 0.540094 11.00000 -1.20000
AFIX 0
C4 1 0.710146 0.617547 0.268019 11.00000 0.02765 0.02621 =
0.02253 0.00309 0.00226 0.00257
AFIX 43
H4 2 0.760583 0.637948 0.270175 11.00000 -1.20000
AFIX 0
C22 1 0.599929 0.726846 0.948211 11.00000 0.03251 0.01842 =
0.02144 -0.00040 0.00035 0.00540
AFIX 43
H22 2 0.578336 0.776103 0.964300 11.00000 -1.20000
AFIX 0
C7 1 0.562332 0.557798 0.261719 11.00000 0.03362 0.03509 =
0.02054 0.00238 0.00060 -0.00655
AFIX 43
H7 2 0.511831 0.537584 0.259521 11.00000 -1.20000
AFIX 0
C19 1 0.669497 0.535070 0.687199 11.00000 0.04491 0.02286 =
0.02032 -0.00327 -0.00208 0.00682
AFIX 43
H19 2 0.684302 0.483013 0.671134 11.00000 -1.20000
AFIX 0
C24 1 0.666914 0.587196 0.902032 11.00000 0.04300 0.01945 =
0.02106 -0.00249 -0.00265 0.00696
AFIX 43
H24 2 0.691776 0.539147 0.887204 11.00000 -1.20000
AFIX 0
C14 1 0.575635 0.215586 0.464523 11.00000 0.02770 0.02270 =
0.02922 -0.00359 -0.00451 0.00186
AFIX 43
H14 2 0.526630 0.218244 0.444465 11.00000 -1.20000
AFIX 0
C18 1 0.665508 0.549662 0.755757 11.00000 0.04899 0.02396 =
0.02039 -0.00183 -0.00519 0.00913
AFIX 43
H18 2 0.677809 0.507415 0.786663 11.00000 -1.20000
AFIX 0
C6 1 0.599890 0.579739 0.202420 11.00000 0.03964 0.03695 =
0.01722 0.00321 0.00066 -0.00338
AFIX 43
H6A 2 0.575141 0.574575 0.159865 11.00000 -1.20000
AFIX 0
C13 1 0.614415 0.142159 0.466456 11.00000 0.03360 0.02314 =
0.03961 -0.00618 -0.00785 -0.00089
AFIX 43
H13 2 0.591747 0.094479 0.448363 11.00000 -1.20000
AFIX 0
PART 1
C25 1 0.328239 0.702560 0.804002 21.00000 0.03895 0.05040 =
0.02713 -0.00038 0.00466 0.00650
AFIX 23
H25A 2 0.315819 0.646817 0.819254 21.00000 -1.20000
H25B 2 0.297075 0.740911 0.830851 21.00000 -1.20000
AFIX 0
C26 1 0.409349 0.718676 0.817314 21.00000 0.04311 0.05737 =
0.03083 -0.01098 0.00313 -0.00054
AFIX 23
H26A 2 0.421075 0.775979 0.806207 21.00000 -1.20000
H26B 2 0.420166 0.710148 0.866016 21.00000 -1.20000
AFIX 0
C28 1 0.355248 0.656461 0.695474 21.00000 0.03502 0.05808 =
0.03696 -0.01324 0.00394 0.00439
AFIX 23
H28A 2 0.343313 0.663150 0.646780 21.00000 -1.20000
H28B 2 0.343961 0.599572 0.708289 21.00000 -1.20000
AFIX 0
C27 1 0.437300 0.673639 0.707131 21.00000 0.04138 0.07618 =
0.03517 -0.02092 0.00084 0.00060
AFIX 23
H27A 2 0.468400 0.635153 0.680357 21.00000 -1.20000
H27B 2 0.449168 0.729354 0.691464 21.00000 -1.20000
AFIX 0
PART 2
O10 5 0.461024 0.731322 0.771288 -21.00000 0.05268 0.09237 =
0.04556 0.00256 0.00102 0.00302
C29 1 0.404995 0.752894 0.816703 -21.00000 0.06259 0.09386 =
0.05726 -0.00086 -0.00091 -0.00207
AFIX 23
H29A 2 0.380285 0.804734 0.803985 -21.00000 -1.20000
H29B 2 0.424871 0.756919 0.863503 -21.00000 -1.20000
AFIX 0
C32 1 0.431067 0.747673 0.704574 -21.00000 0.05010 0.08604 =
0.04100 0.00615 0.00212 -0.00301
AFIX 23
H32A 2 0.408561 0.802772 0.703074 -21.00000 -1.20000
H32B 2 0.472222 0.744782 0.670468 -21.00000 -1.20000
AFIX 0
C30 1 0.340673 0.666489 0.806749 -21.00000 0.07936 0.09638 =
0.07777 -0.00039 -0.00057 -0.00418
AFIX 23
H30A 2 0.367741 0.613827 0.808990 -21.00000 -1.20000
H30B 2 0.298857 0.667275 0.840290 -21.00000 -1.20000
AFIX 0
C31 1 0.375207 0.688929 0.690509 -21.00000 0.07232 0.09184 =
0.06353 -0.00142 0.00569 -0.00306
AFIX 23
H31A 2 0.399871 0.634867 0.690215 -21.00000 -1.20000
H31B 2 0.355471 0.698959 0.644293 -21.00000 -1.20000
AFIX 0
O12 5 0.313036 0.685899 0.735354 -21.00000 0.08212 0.09613 =
0.08142 -0.00305 0.00115 -0.00481
HKLF 4
REM cc192b_a.res in Pbca
REM wR2 = 0.1294, GooF = S = 1.061, Restrained GooF = 1.057 for all data
REM R1 = 0.0444 for 4731 Fo > 4sig(Fo) and 0.0568 for all 5876 data
REM 427 parameters refined using 110 restraints
END
WGHT 0.0724 2.8577
REM Instructions for potential hydrogen bonds
EQIV $2 x, y, z-1
HTAB O3 O8_$2
EQIV $3 -x+3/2, y-1/2, z
HTAB O6 O7_$3
EQIV $4 x, -y+3/2, z-1/2
HTAB C15 O8_$4
EQIV $5 x, -y+1/2, z+1/2
HTAB C23 O6_$5
HTAB C11 O7_$3
EQIV $6 x+1/2, -y+3/2, -z+1
HTAB C4 O11_$6
EQIV $7 -x+1, y+1/2, -z+3/2
HTAB C22 O5_$7
EQIV $8 -x+3/2, -y+1, z+1/2
HTAB C19 O3_$8
EQIV $9 x-1/2, -y+3/2, -z+1
HTAB C25 O3_$9
REM Highest difference peak 0.592, deepest hole -0.677, 1-sigma level 0.079
Q1 1 0.5000 0.5000 0.5000 10.50000 0.05 0.59
;
_shelx_res_checksum 68975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.55547(2) 0.53111(2) 0.53308(2) 0.01823(12) Uani d 1 . .
O O5 0.50248(10) 0.36700(10) 0.46401(8) 0.0252(4) Uani d 1 . .
O O7 0.65573(9) 0.57946(10) 0.57670(7) 0.0241(3) Uani d 1 . .
O O1 0.59137(11) 0.56075(11) 0.44259(8) 0.0291(4) Uani d 1 . .
O O8 0.61763(11) 0.68383(10) 1.05831(8) 0.0273(4) Uani d 1 . .
O O2 0.49637(11) 0.50447(11) 0.38364(8) 0.0280(4) Uani d 1 . .
O O4 0.59873(10) 0.42265(10) 0.52209(9) 0.0298(4) Uani d 1 . .
O O3 0.71353(11) 0.63150(11) 0.14972(8) 0.0321(4) Uani d 1 . .
H H3 0.683225 0.640715 0.117760 0.048 Uiso calc 1 . .
O O6 0.72255(11) 0.06580(10) 0.49628(10) 0.0354(4) Uani d 1 . .
H H6 0.761058 0.068772 0.521300 0.053 Uiso calc 1 . .
N N1 0.65256(11) 0.59407(11) 0.64321(9) 0.0206(4) Uani d 1 . .
N N2 0.62549(12) 0.67097(11) 0.99246(9) 0.0230(4) Uani d 1 . .
O O11 0.3089(3) 0.7105(2) 0.7347(2) 0.0404(8) Uani d 0.810(7) A 1
C C8 0.56697(13) 0.36401(13) 0.49230(11) 0.0211(4) Uani d 1 . .
C C9 0.60821(14) 0.28525(14) 0.49182(11) 0.0226(5) Uani d 1 . .
C C2 0.59825(14) 0.56527(13) 0.32415(11) 0.0234(5) Uani d 1 . .
C C1 0.55878(14) 0.54118(13) 0.38817(11) 0.0220(5) Uani d 1 . .
C C15 0.63041(15) 0.66824(14) 0.66426(11) 0.0252(5) Uani d 1 . .
H H15 0.617842 0.709079 0.632146 0.030 Uiso calc 1 . .
C C17 0.64367(14) 0.62556(13) 0.78060(11) 0.0227(5) Uani d 1 . .
C C10 0.68067(14) 0.28099(14) 0.52013(12) 0.0244(5) Uani d 1 . .
H H10 0.703137 0.328469 0.538773 0.029 Uiso calc 1 . .
C C16 0.62607(15) 0.68455(14) 0.73252(11) 0.0251(5) Uani d 1 . .
H H16 0.610782 0.737066 0.747134 0.030 Uiso calc 1 . .
C C21 0.60508(14) 0.71260(14) 0.87942(11) 0.0245(5) Uani d 1 . .
H H21 0.585371 0.751688 0.848675 0.029 Uiso calc 1 . .
C C20 0.63854(14) 0.64219(13) 0.85414(11) 0.0226(5) Uani d 1 . .
C C5 0.67379(15) 0.60924(14) 0.20579(11) 0.0258(5) Uani d 1 . .
C C3 0.67212(14) 0.59578(14) 0.32695(11) 0.0237(5) Uani d 1 . .
H H3A 0.696648 0.601726 0.369532 0.028 Uiso calc 1 . .
C C12 0.68680(15) 0.13871(14) 0.49508(13) 0.0266(5) Uani d 1 . .
C C23 0.65919(16) 0.60197(15) 0.97036(12) 0.0281(5) Uani d 1 . .
H H23 0.677647 0.563450 1.002205 0.034 Uiso calc 1 . .
O O9 0.45652(16) 0.6662(2) 0.77770(13) 0.0493(10) Uani d 0.810(7) A 1
C C11 0.72015(14) 0.20845(14) 0.52137(11) 0.0245(5) Uani d 1 . .
H H11 0.769830 0.206259 0.540094 0.029 Uiso calc 1 . .
C C4 0.71015(14) 0.61755(14) 0.26802(12) 0.0255(5) Uani d 1 . .
H H4 0.760583 0.637948 0.270175 0.031 Uiso calc 1 . .
C C22 0.59993(14) 0.72685(14) 0.94821(11) 0.0241(5) Uani d 1 . .
H H22 0.578336 0.776103 0.964300 0.029 Uiso calc 1 . .
C C7 0.56233(15) 0.55780(16) 0.26172(12) 0.0297(5) Uani d 1 . .
H H7 0.511831 0.537584 0.259521 0.036 Uiso calc 1 . .
C C19 0.66950(17) 0.53507(14) 0.68720(12) 0.0294(5) Uani d 1 . .
H H19 0.684302 0.483013 0.671134 0.035 Uiso calc 1 . .
C C24 0.66691(16) 0.58720(14) 0.90203(12) 0.0278(5) Uani d 1 . .
H H24 0.691776 0.539147 0.887204 0.033 Uiso calc 1 . .
C C14 0.57563(15) 0.21559(15) 0.46452(12) 0.0265(5) Uani d 1 . .
H H14 0.526630 0.218244 0.444465 0.032 Uiso calc 1 . .
C C18 0.66551(17) 0.54966(15) 0.75576(12) 0.0311(6) Uani d 1 . .
H H18 0.677809 0.507415 0.786663 0.037 Uiso calc 1 . .
C C6 0.59989(16) 0.57974(16) 0.20242(12) 0.0313(5) Uani d 1 . .
H H6A 0.575141 0.574575 0.159865 0.038 Uiso calc 1 . .
C C13 0.61441(16) 0.14216(15) 0.46646(14) 0.0321(6) Uani d 1 . .
H H13 0.591747 0.094479 0.448363 0.039 Uiso calc 1 . .
C C25 0.3282(2) 0.7026(3) 0.80400(19) 0.0388(9) Uani d 0.810(7) A 1
H H25A 0.315819 0.646817 0.819254 0.047 Uiso calc 0.810(7) A 1
H H25B 0.297075 0.740911 0.830851 0.047 Uiso calc 0.810(7) A 1
C C26 0.4093(3) 0.7187(3) 0.8173(2) 0.0438(11) Uani d 0.810(7) A 1
H H26A 0.421075 0.775979 0.806207 0.053 Uiso calc 0.810(7) A 1
H H26B 0.420166 0.710148 0.866016 0.053 Uiso calc 0.810(7) A 1
C C28 0.3552(2) 0.6565(3) 0.6955(2) 0.0434(10) Uani d 0.810(7) A 1
H H28A 0.343313 0.663150 0.646780 0.052 Uiso calc 0.810(7) A 1
H H28B 0.343961 0.599572 0.708289 0.052 Uiso calc 0.810(7) A 1
C C27 0.4373(2) 0.6736(3) 0.7071(2) 0.0509(12) Uani d 0.810(7) A 1
H H27A 0.468400 0.635153 0.680357 0.061 Uiso calc 0.810(7) A 1
H H27B 0.449168 0.729354 0.691464 0.061 Uiso calc 0.810(7) A 1
O O10 0.4610(8) 0.7313(12) 0.7713(7) 0.064(4) Uani d 0.190(7) A 2
C C29 0.405(2) 0.753(2) 0.8167(18) 0.071(5) Uani d 0.190(7) A 2
H H29A 0.380285 0.804734 0.803985 0.085 Uiso calc 0.190(7) A 2
H H29B 0.424871 0.756919 0.863503 0.085 Uiso calc 0.190(7) A 2
C C32 0.4311(12) 0.7477(15) 0.7046(9) 0.059(4) Uani d 0.190(7) A 2
H H32A 0.408561 0.802772 0.703074 0.071 Uiso calc 0.190(7) A 2
H H32B 0.472222 0.744782 0.670468 0.071 Uiso calc 0.190(7) A 2
C C30 0.341(2) 0.666(2) 0.8067(17) 0.085(5) Uani d 0.190(7) A 2
H H30A 0.367741 0.613827 0.808990 0.101 Uiso calc 0.190(7) A 2
H H30B 0.298857 0.667275 0.840290 0.101 Uiso calc 0.190(7) A 2
C C31 0.3752(19) 0.689(2) 0.6905(16) 0.076(5) Uani d 0.190(7) A 2
H H31A 0.399871 0.634867 0.690215 0.091 Uiso calc 0.190(7) A 2
H H31B 0.355471 0.698959 0.644293 0.091 Uiso calc 0.190(7) A 2
O O12 0.313(2) 0.6859(18) 0.7354(18) 0.087(6) Uani d 0.190(7) A 2
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 0.02456(19) 0.01616(18) 0.01396(18) -0.00172(12) 0.00016(12) 0.00019(11)
O5 0.0280(9) 0.0203(8) 0.0273(8) 0.0012(7) -0.0046(7) -0.0030(6)
O7 0.0285(8) 0.0306(8) 0.0131(7) -0.0072(7) 0.0008(6) -0.0039(6)
O1 0.0347(10) 0.0364(9) 0.0161(8) -0.0099(8) 0.0034(7) 0.0002(7)
O8 0.0405(10) 0.0279(8) 0.0137(7) 0.0021(7) 0.0000(7) -0.0025(6)
O2 0.0354(10) 0.0334(9) 0.0151(7) -0.0093(8) 0.0011(7) 0.0020(6)
O4 0.0308(9) 0.0206(8) 0.0380(10) 0.0002(7) -0.0082(8) -0.0057(7)
O3 0.0359(10) 0.0420(10) 0.0183(8) 0.0017(8) 0.0057(7) 0.0073(7)
O6 0.0327(10) 0.0212(8) 0.0524(12) 0.0044(7) -0.0152(9) -0.0072(8)
N1 0.0252(9) 0.0233(9) 0.0132(8) -0.0024(8) -0.0019(7) -0.0024(7)
N2 0.0334(11) 0.0211(9) 0.0146(9) 0.0000(8) -0.0009(8) -0.0029(7)
O11 0.0389(15) 0.049(2) 0.0337(14) 0.0094(15) 0.0003(11) -0.0053(15)
C8 0.0264(11) 0.0194(10) 0.0175(10) -0.0011(9) 0.0010(8) 0.0016(8)
C9 0.0260(11) 0.0232(11) 0.0187(10) -0.0007(9) 0.0005(9) 0.0002(8)
C2 0.0336(13) 0.0187(10) 0.0180(10) 0.0003(9) 0.0032(9) 0.0016(8)
C1 0.0299(12) 0.0197(10) 0.0165(10) 0.0009(9) 0.0010(9) 0.0006(8)
C15 0.0343(13) 0.0218(11) 0.0195(11) -0.0008(10) -0.0017(9) 0.0029(9)
C17 0.0299(12) 0.0197(10) 0.0184(10) 0.0005(9) -0.0021(9) -0.0009(8)
C10 0.0302(12) 0.0180(10) 0.0251(11) 0.0000(9) -0.0019(9) -0.0003(9)
C16 0.0366(13) 0.0192(10) 0.0196(11) 0.0026(9) 0.0009(9) -0.0014(8)
C21 0.0348(13) 0.0203(10) 0.0184(10) 0.0047(9) -0.0035(9) 0.0014(8)
C20 0.0317(12) 0.0195(10) 0.0165(10) -0.0004(9) -0.0020(9) -0.0012(8)
C5 0.0338(12) 0.0257(11) 0.0180(11) 0.0022(10) 0.0073(9) 0.0036(9)
C3 0.0315(12) 0.0224(11) 0.0172(10) 0.0026(10) 0.0020(9) 0.0015(8)
C12 0.0294(12) 0.0198(11) 0.0305(12) 0.0025(9) -0.0037(10) -0.0025(9)
C23 0.0440(15) 0.0215(11) 0.0186(11) 0.0065(11) -0.0039(10) 0.0010(9)
O9 0.0365(15) 0.077(2) 0.0349(14) 0.0123(14) -0.0016(11) -0.0141(14)
C11 0.0272(12) 0.0227(11) 0.0236(11) -0.0014(9) -0.0032(9) -0.0003(9)
C4 0.0276(12) 0.0262(11) 0.0225(11) 0.0026(10) 0.0023(9) 0.0031(9)
C22 0.0325(13) 0.0184(10) 0.0214(10) 0.0054(9) 0.0004(9) -0.0004(9)
C7 0.0336(13) 0.0351(13) 0.0205(12) -0.0066(11) 0.0006(10) 0.0024(10)
C19 0.0449(15) 0.0229(11) 0.0203(11) 0.0068(11) -0.0021(10) -0.0033(9)
C24 0.0430(14) 0.0194(11) 0.0211(11) 0.0070(10) -0.0027(10) -0.0025(9)
C14 0.0277(12) 0.0227(12) 0.0292(12) 0.0019(10) -0.0045(9) -0.0036(9)
C18 0.0490(16) 0.0240(11) 0.0204(11) 0.0091(11) -0.0052(11) -0.0018(9)
C6 0.0396(14) 0.0370(13) 0.0172(11) -0.0034(11) 0.0007(10) 0.0032(10)
C13 0.0336(14) 0.0231(12) 0.0396(14) -0.0009(10) -0.0079(11) -0.0062(10)
C25 0.039(2) 0.050(2) 0.0271(17) 0.0065(18) 0.0047(14) -0.0004(17)
C26 0.043(2) 0.057(3) 0.0308(19) -0.001(2) 0.0031(16) -0.011(2)
C28 0.035(2) 0.058(3) 0.037(2) 0.0044(19) 0.0039(17) -0.013(2)
C27 0.041(2) 0.076(3) 0.035(2) 0.001(2) 0.0008(16) -0.021(2)
O10 0.053(5) 0.092(7) 0.046(5) 0.003(5) 0.001(4) 0.003(5)
C29 0.063(7) 0.094(8) 0.057(7) -0.002(6) -0.001(6) -0.001(6)
C32 0.050(6) 0.086(7) 0.041(6) -0.003(6) 0.002(5) 0.006(5)
C30 0.079(8) 0.096(8) 0.078(7) -0.004(6) -0.001(6) 0.000(6)
C31 0.072(7) 0.092(8) 0.064(7) -0.003(6) 0.006(6) -0.001(6)
O12 0.082(8) 0.096(8) 0.081(7) -0.005(6) 0.001(6) -0.003(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O7 5_666 . 95.73(7) ?
O5 Cu1 O2 5_666 5_666 89.36(7) ?
O1 Cu1 O5 . 5_666 88.94(7) ?
O1 Cu1 O7 . . 90.49(7) ?
O1 Cu1 O2 . 5_666 170.38(7) ?
O2 Cu1 O7 5_666 . 99.10(7) ?
O4 Cu1 O5 . 5_666 170.56(7) ?
O4 Cu1 O7 . . 93.66(7) ?
O4 Cu1 O1 . . 90.04(8) ?
O4 Cu1 O2 . 5_666 90.09(8) ?
C8 O5 Cu1 . 5_666 119.08(15) ?
N1 O7 Cu1 . . 115.61(13) ?
C1 O1 Cu1 . . 124.60(16) ?
C1 O2 Cu1 . 5_666 119.24(15) ?
C8 O4 Cu1 . . 125.36(16) ?
C5 O3 H3 . . 109.5 ?
C12 O6 H6 . . 109.5 ?
O7 N1 C15 . . 118.58(18) ?
O7 N1 C19 . . 119.90(19) ?
C19 N1 C15 . . 121.50(19) ?
O8 N2 C23 . . 119.76(19) ?
O8 N2 C22 . . 119.54(19) ?
C22 N2 C23 . . 120.71(19) ?
C25 O11 C28 . . 109.2(4) ?
O5 C8 C9 . . 118.0(2) ?
O4 C8 O5 . . 125.0(2) ?
O4 C8 C9 . . 117.0(2) ?
C10 C9 C8 . . 119.2(2) ?
C14 C9 C8 . . 121.4(2) ?
C14 C9 C10 . . 119.4(2) ?
C3 C2 C1 . . 119.7(2) ?
C7 C2 C1 . . 120.9(2) ?
C7 C2 C3 . . 119.4(2) ?
O1 C1 C2 . . 116.2(2) ?
O2 C1 O1 . . 125.6(2) ?
O2 C1 C2 . . 118.2(2) ?
N1 C15 H15 . . 120.2 ?
N1 C15 C16 . . 119.7(2) ?
C16 C15 H15 . . 120.2 ?
C16 C17 C20 . . 121.7(2) ?
C16 C17 C18 . . 116.5(2) ?
C18 C17 C20 . . 121.8(2) ?
C9 C10 H10 . . 119.6 ?
C11 C10 C9 . . 120.7(2) ?
C11 C10 H10 . . 119.6 ?
C15 C16 C17 . . 121.3(2) ?
C15 C16 H16 . . 119.4 ?
C17 C16 H16 . . 119.4 ?
C20 C21 H21 . . 119.3 ?
C22 C21 H21 . . 119.3 ?
C22 C21 C20 . . 121.4(2) ?
C21 C20 C17 . . 122.1(2) ?
C21 C20 C24 . . 116.5(2) ?
C24 C20 C17 . . 121.4(2) ?
O3 C5 C4 . . 117.1(2) ?
O3 C5 C6 . . 122.5(2) ?
C6 C5 C4 . . 120.5(2) ?
C2 C3 H3A . . 119.7 ?
C4 C3 C2 . . 120.6(2) ?
C4 C3 H3A . . 119.7 ?
O6 C12 C11 . . 121.9(2) ?
O6 C12 C13 . . 117.9(2) ?
C11 C12 C13 . . 120.2(2) ?
N2 C23 H23 . . 119.8 ?
N2 C23 C24 . . 120.5(2) ?
C24 C23 H23 . . 119.8 ?
C26 O9 C27 . . 109.9(3) ?
C10 C11 C12 . . 119.7(2) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C5 C4 H4 . . 120.3 ?
C3 C4 C5 . . 119.5(2) ?
C3 C4 H4 . . 120.3 ?
N2 C22 C21 . . 120.0(2) ?
N2 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C2 C7 H7 . . 119.8 ?
C2 C7 C6 . . 120.4(2) ?
C6 C7 H7 . . 119.8 ?
N1 C19 H19 . . 120.0 ?
N1 C19 C18 . . 120.1(2) ?
C18 C19 H19 . . 120.0 ?
C20 C24 H24 . . 119.6 ?
C23 C24 C20 . . 120.8(2) ?
C23 C24 H24 . . 119.6 ?
C9 C14 H14 . . 119.9 ?
C13 C14 C9 . . 120.3(2) ?
C13 C14 H14 . . 119.9 ?
C17 C18 H18 . . 119.5 ?
C19 C18 C17 . . 121.0(2) ?
C19 C18 H18 . . 119.5 ?
C5 C6 C7 . . 119.7(2) ?
C5 C6 H6A . . 120.2 ?
C7 C6 H6A . . 120.2 ?
C12 C13 H13 . . 120.1 ?
C14 C13 C12 . . 119.7(2) ?
C14 C13 H13 . . 120.1 ?
O11 C25 H25A . . 109.0 ?
O11 C25 H25B . . 109.0 ?
O11 C25 C26 . . 112.8(4) ?
H25A C25 H25B . . 107.8 ?
C26 C25 H25A . . 109.0 ?
C26 C25 H25B . . 109.0 ?
O9 C26 C25 . . 110.8(4) ?
O9 C26 H26A . . 109.5 ?
O9 C26 H26B . . 109.5 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.1 ?
O11 C28 H28A . . 109.5 ?
O11 C28 H28B . . 109.5 ?
O11 C28 C27 . . 110.5(4) ?
H28A C28 H28B . . 108.1 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
O9 C27 C28 . . 111.2(4) ?
O9 C27 H27A . . 109.4 ?
O9 C27 H27B . . 109.4 ?
C28 C27 H27A . . 109.4 ?
C28 C27 H27B . . 109.4 ?
H27A C27 H27B . . 108.0 ?
C29 O10 C32 . . 106(2) ?
O10 C29 H29A . . 111.8 ?
O10 C29 H29B . . 111.8 ?
O10 C29 C30 . . 100(2) ?
H29A C29 H29B . . 109.5 ?
C30 C29 H29A . . 111.8 ?
C30 C29 H29B . . 111.8 ?
O10 C32 H32A . . 110.1 ?
O10 C32 H32B . . 110.1 ?
H32A C32 H32B . . 108.4 ?
C31 C32 O10 . . 108(2) ?
C31 C32 H32A . . 110.1 ?
C31 C32 H32B . . 110.1 ?
C29 C30 H30A . . 112.2 ?
C29 C30 H30B . . 112.2 ?
H30A C30 H30B . . 109.8 ?
O12 C30 C29 . . 98(2) ?
O12 C30 H30A . . 112.2 ?
O12 C30 H30B . . 112.2 ?
C32 C31 H31A . . 108.2 ?
C32 C31 H31B . . 108.2 ?
C32 C31 O12 . . 116(3) ?
H31A C31 H31B . . 107.4 ?
O12 C31 H31A . . 108.2 ?
O12 C31 H31B . . 108.2 ?
C31 O12 C30 . . 110(3) ?
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 5_666 1.9637(17) ?
Cu1 O7 . 2.1185(16) ?
Cu1 O1 . 1.9564(16) ?
Cu1 O2 5_666 1.9692(16) ?
Cu1 O4 . 1.9527(17) ?
O5 C8 . 1.266(3) ?
O7 N1 . 1.336(2) ?
O1 C1 . 1.260(3) ?
O8 N2 . 1.324(2) ?
O2 C1 . 1.257(3) ?
O4 C8 . 1.261(3) ?
O3 H3 . 0.8400 ?
O3 C5 . 1.360(3) ?
O6 H6 . 0.8400 ?
O6 C12 . 1.355(3) ?
N1 C15 . 1.347(3) ?
N1 C19 . 1.336(3) ?
N2 C23 . 1.353(3) ?
N2 C22 . 1.346(3) ?
O11 C25 . 1.416(6) ?
O11 C28 . 1.433(6) ?
C8 C9 . 1.486(3) ?
C9 C10 . 1.394(3) ?
C9 C14 . 1.390(3) ?
C2 C1 . 1.496(3) ?
C2 C3 . 1.395(4) ?
C2 C7 . 1.390(3) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.376(3) ?
C17 C16 . 1.392(3) ?
C17 C20 . 1.480(3) ?
C17 C18 . 1.396(3) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.381(3) ?
C16 H16 . 0.9500 ?
C21 H21 . 0.9500 ?
C21 C20 . 1.392(3) ?
C21 C22 . 1.381(3) ?
C20 C24 . 1.401(3) ?
C5 C4 . 1.392(3) ?
C5 C6 . 1.390(4) ?
C3 H3A . 0.9500 ?
C3 C4 . 1.389(3) ?
C12 C11 . 1.390(3) ?
C12 C13 . 1.395(4) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.377(3) ?
O9 C26 . 1.431(5) ?
O9 C27 . 1.439(5) ?
C11 H11 . 0.9500 ?
C4 H4 . 0.9500 ?
C22 H22 . 0.9500 ?
C7 H7 . 0.9500 ?
C7 C6 . 1.392(3) ?
C19 H19 . 0.9500 ?
C19 C18 . 1.376(3) ?
C24 H24 . 0.9500 ?
C14 H14 . 0.9500 ?
C14 C13 . 1.388(4) ?
C18 H18 . 0.9500 ?
C6 H6A . 0.9500 ?
C13 H13 . 0.9500 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C26 . 1.475(7) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C28 C27 . 1.489(6) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
O10 C29 . 1.38(4) ?
O10 C32 . 1.44(2) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.83(5) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C32 C31 . 1.41(4) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C30 O12 . 1.52(4) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C31 O12 . 1.41(5) ?
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 5_666 . . . -1.2(3) ?
Cu1 O5 C8 C9 5_666 . . . 177.52(15) ?
Cu1 O7 N1 C15 . . . . -91.3(2) ?
Cu1 O7 N1 C19 . . . . 87.2(2) ?
Cu1 O1 C1 O2 . . . . 4.7(3) ?
Cu1 O1 C1 C2 . . . . -176.11(15) ?
Cu1 O2 C1 O1 5_666 . . . -2.8(3) ?
Cu1 O2 C1 C2 5_666 . . . 178.11(15) ?
Cu1 O4 C8 O5 . . . . 1.2(3) ?
Cu1 O4 C8 C9 . . . . -177.61(15) ?
O5 C8 C9 C10 . . . . 177.4(2) ?
O5 C8 C9 C14 . . . . -3.5(3) ?
O7 N1 C15 C16 . . . . 179.5(2) ?
O7 N1 C19 C18 . . . . -179.3(2) ?
O8 N2 C23 C24 . . . . 179.2(2) ?
O8 N2 C22 C21 . . . . -177.4(2) ?
O4 C8 C9 C10 . . . . -3.8(3) ?
O4 C8 C9 C14 . . . . 175.4(2) ?
O3 C5 C4 C3 . . . . 179.9(2) ?
O3 C5 C6 C7 . . . . 179.8(2) ?
O6 C12 C11 C10 . . . . -178.7(2) ?
O6 C12 C13 C14 . . . . 179.7(2) ?
N1 C15 C16 C17 . . . . -0.5(4) ?
N1 C19 C18 C17 . . . . 0.2(4) ?
N2 C23 C24 C20 . . . . -1.5(4) ?
O11 C25 C26 O9 . . . . -56.8(5) ?
O11 C28 C27 O9 . . . . 58.0(6) ?
C8 C9 C10 C11 . . . . 179.1(2) ?
C8 C9 C14 C13 . . . . -178.1(2) ?
C9 C10 C11 C12 . . . . -1.0(4) ?
C9 C14 C13 C12 . . . . -0.9(4) ?
C2 C3 C4 C5 . . . . 0.4(3) ?
C2 C7 C6 C5 . . . . 0.0(4) ?
C1 C2 C3 C4 . . . . 179.2(2) ?
C1 C2 C7 C6 . . . . -179.4(2) ?
C15 N1 C19 C18 . . . . -0.9(4) ?
C17 C20 C24 C23 . . . . -177.5(2) ?
C10 C9 C14 C13 . . . . 1.1(4) ?
C16 C17 C20 C21 . . . . 10.1(4) ?
C16 C17 C20 C24 . . . . -170.3(2) ?
C16 C17 C18 C19 . . . . 0.3(4) ?
C21 C20 C24 C23 . . . . 2.1(4) ?
C20 C17 C16 C15 . . . . -179.4(2) ?
C20 C17 C18 C19 . . . . 179.6(3) ?
C20 C21 C22 N2 . . . . -2.0(4) ?
C3 C2 C1 O1 . . . . 9.7(3) ?
C3 C2 C1 O2 . . . . -171.1(2) ?
C3 C2 C7 C6 . . . . 0.6(4) ?
C23 N2 C22 C21 . . . . 2.7(4) ?
C11 C12 C13 C14 . . . . -0.2(4) ?
C4 C5 C6 C7 . . . . -0.5(4) ?
C22 N2 C23 C24 . . . . -1.0(4) ?
C22 C21 C20 C17 . . . . 179.2(2) ?
C22 C21 C20 C24 . . . . -0.4(4) ?
C7 C2 C1 O1 . . . . -170.3(2) ?
C7 C2 C1 O2 . . . . 8.9(3) ?
C7 C2 C3 C4 . . . . -0.9(3) ?
C19 N1 C15 C16 . . . . 1.0(4) ?
C14 C9 C10 C11 . . . . -0.1(4) ?
C18 C17 C16 C15 . . . . -0.2(4) ?
C18 C17 C20 C21 . . . . -169.2(3) ?
C18 C17 C20 C24 . . . . 10.4(4) ?
C6 C5 C4 C3 . . . . 0.3(4) ?
C13 C12 C11 C10 . . . . 1.2(4) ?
C25 O11 C28 C27 . . . . -57.2(5) ?
C26 O9 C27 C28 . . . . -56.3(5) ?
C28 O11 C25 C26 . . . . 57.3(5) ?
C27 O9 C26 C25 . . . . 54.9(5) ?
O10 C29 C30 O12 . . . . -69(3) ?
O10 C32 C31 O12 . . . . 60(4) ?
C29 O10 C32 C31 . . . . -72(3) ?
C29 C30 O12 C31 . . . . 59(3) ?
C32 O10 C29 C30 . . . . 76(2) ?
C32 C31 O12 C30 . . . . -61(4) ?