#------------------------------------------------------------------------------
#$Date: 2024-04-16 05:11:50 +0300 (Tue, 16 Apr 2024) $
#$Revision: 291225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023082.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_2023082
loop_
_publ_author_name
'Kaneda, Ai'
'Suzuki, Soma'
'Nakane, Daisuke'
'Kashiwagi, Yukiyasu'
'Akitsu, Takashiro'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of (1H-imidazole-\kN
3)[4-methyl-2-({[2-oxido-5-(2-phenyldiazen-1-yl)phenyl]methylidene}amino)pentanoate-\k3
O,N,O′]copper(II)
;
_journal_coeditor_code EE2005
_journal_issue 5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024002986
_journal_volume 80
_journal_year 2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac '[Cu (C18 H19 N3 O3) (C3 H4 N2)]'
_chemical_formula_moiety 'C22 H23 Cu N5 O3'
_chemical_formula_sum 'C22 H23 Cu N5 O3'
_chemical_formula_weight 468.99
_chemical_name_systematic
(1H-Imidazole-\kN^3^)[4-methyl-2-({[2-oxido-5-(2-phenyldiazen-1-yl)phenyl]methylidene}amino)pentanoate-\k^3^O,N,O']copper(II)
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha 90
_cell_angle_beta 104.478(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.2816(2)
_cell_length_b 17.4856(3)
_cell_length_c 14.9186(3)
_cell_measurement_reflns_used 21230
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 76.9780
_cell_measurement_theta_min 3.9440
_cell_volume 2091.74(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_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 0.0602
_diffrn_reflns_av_unetI/netI 0.0452
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 34288
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.061
_diffrn_reflns_theta_min 3.059
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.767
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.33820
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.489
_exptl_crystal_description block
_exptl_crystal_F_000 972
_exptl_crystal_size_max 0.346
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.034
_refine_diff_density_max 0.350
_refine_diff_density_min -0.378
_refine_ls_abs_structure_details
;
Flack x determined using 3052 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.012(17)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.052
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 571
_refine_ls_number_reflns 7772
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0397
_refine_ls_R_factor_gt 0.0360
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.2130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0932
_refine_ls_wR_factor_ref 0.0957
_reflns_number_gt 7186
_reflns_number_total 7772
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ee2005.cif
_cod_data_source_block I
_cod_database_code 2023082
_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 0.580
_shelx_estimated_absorpt_t_max 0.942
_shelx_hkl_file
;
0 0 -1 835.42 43.24
0 0 -2 173.09 9.15
0 0 -3 83.50 4.60
0 0 -3 81.87 4.61
0 0 -3 81.81 4.82
0 0 -4 265.07 13.75
0 0 4 255.63 13.71
0 0 -4 251.50 13.74
0 0 -4 257.63 14.00
0 0 -5 393.82 20.87
0 0 5 391.02 20.81
0 0 -5 392.91 20.85
0 0 6 13.86 1.45
0 0 -6 15.81 1.53
0 0 -7 0.22 0.51
0 0 -7 -0.22 0.50
0 0 7 0.22 0.81
0 0 -7 -0.16 0.76
0 0 -8 47.43 2.97
0 0 8 53.16 2.80
0 0 -8 47.44 2.98
0 0 8 49.88 2.98
0 0 8 48.57 2.98
0 0 -8 45.85 2.94
0 0 -8 46.72 2.95
0 0 -8 48.61 3.05
0 0 -9 338.73 18.92
0 0 -9 368.87 19.04
0 0 -9 318.89 18.78
0 0 -9 355.66 19.44
0 0 -9 372.31 18.96
0 0 -9 337.78 18.95
0 0 9 383.65 18.75
0 0 9 377.58 18.98
0 0 9 373.44 18.99
0 0 10 161.01 8.48
0 0 10 161.79 8.46
0 0 -10 164.00 8.54
0 0 10 151.32 8.28
0 0 -10 130.65 8.19
0 0 10 157.62 8.18
0 0 -10 144.71 8.40
0 0 -10 161.01 8.19
0 0 -10 149.06 8.38
0 0 -10 144.69 8.93
0 0 10 139.15 8.97
0 0 -11 117.87 6.45
0 0 -11 120.30 6.81
0 0 -11 114.59 6.67
0 0 -11 97.70 7.16
0 0 11 114.48 6.44
0 0 11 122.57 6.79
0 0 11 124.74 6.76
0 0 12 6.09 1.21
0 0 12 6.93 1.14
0 0 -12 7.33 0.97
0 0 -12 7.25 1.09
0 0 -12 5.84 1.14
0 0 12 6.08 0.94
0 0 13 17.59 1.65
0 0 -13 16.10 1.59
0 0 -13 15.49 1.44
0 0 -13 18.03 1.80
0 0 13 14.25 1.40
0 0 -14 48.72 3.25
0 0 -14 51.51 3.43
0 0 -14 46.62 3.05
0 0 -15 29.01 2.26
0 0 -15 34.43 2.50
0 0 -15 32.09 2.21
0 0 -16 8.57 0.96
0 0 -16 6.77 1.05
0 0 -16 8.13 1.09
0 0 -17 0.42 0.53
0 0 -17 0.44 0.58
0 -1 0 0.06 0.16
0 1 -1 9.88 0.74
0 1 -1 9.71 0.70
0 1 -1 10.10 0.62
0 -1 -1 10.67 0.84
0 1 -1 10.52 0.66
0 1 -2 24.56 1.61
0 1 -2 23.51 1.68
0 1 -2 24.09 1.47
0 -1 -2 24.40 1.49
0 -1 2 26.57 1.48
0 1 2 24.84 1.52
0 -1 -3 3.93 0.63
0 1 -3 2.29 0.60
0 1 -3 2.72 0.88
0 1 -3 2.58 0.76
0 1 -3 2.76 0.50
0 -1 3 3.04 0.60
0 -1 -4 5.86 0.81
0 1 -4 5.37 0.78
0 1 -4 4.17 1.06
0 1 -4 3.93 0.86
0 1 -4 4.67 0.66
0 -1 4 5.00 0.75
0 1 -5 31.33 2.27
0 1 -5 31.84 2.57
0 -1 -5 31.53 2.22
0 1 -5 33.50 2.28
0 -1 5 30.84 2.18
0 1 -6 174.51 9.76
0 1 6 166.50 9.66
0 -1 6 174.06 9.66
0 1 -6 178.65 9.75
0 1 -6 174.48 10.12
0 -1 -7 31.56 2.01
0 1 -7 34.16 2.04
0 1 -7 33.95 2.04
0 1 -7 40.23 2.73
0 -1 -7 33.67 2.10
0 -1 -7 32.13 2.00
0 1 -7 37.93 2.69
0 1 7 39.31 2.64
0 1 -8 1.96 0.60
0 -1 -8 1.42 0.58
0 1 -8 1.81 0.59
0 -1 -8 2.41 0.62
0 1 8 1.98 0.93
0 -1 8 2.98 0.73
0 -1 8 3.36 0.71
0 1 8 2.66 0.71
0 1 8 2.44 0.50
0 1 -8 1.84 0.64
0 1 -8 2.29 0.68
0 -1 -8 2.73 0.68
0 1 -8 1.52 0.64
0 -1 -8 1.34 0.64
0 1 -8 4.13 1.07
0 -1 -8 1.94 0.54
0 -1 -9 0.42 1.14
0 -1 9 1.60 0.66
0 1 9 1.08 0.70
0 1 9 1.10 0.69
0 -1 9 1.05 0.75
0 -1 9 1.68 0.72
0 -1 -9 0.86 0.51
0 -1 -9 0.47 0.55
0 1 -9 1.01 0.55
0 1 -9 0.65 0.60
0 1 9 0.56 0.50
0 1 -9 0.36 0.60
0 1 -9 1.23 0.69
0 -1 -9 0.48 0.62
0 1 -9 0.29 0.56
0 1 -9 2.78 0.89
0 -1 -9 1.38 0.68
0 -1 -10 8.35 1.29
0 1 -10 8.59 1.38
0 1 -10 8.20 1.09
0 1 10 9.46 0.91
0 -1 -10 7.26 0.87
0 1 -10 8.81 1.05
0 -1 -10 8.25 1.05
0 1 -10 8.62 0.91
0 1 -10 8.02 1.12
0 -1 -10 9.23 1.14
0 1 -10 7.69 1.04
0 1 10 9.49 1.18
0 -1 10 9.17 1.15
0 -1 10 9.21 1.22
0 1 10 9.16 1.18
0 1 11 16.64 1.53
0 1 -11 21.01 1.80
0 -1 -11 19.48 1.69
0 1 -11 19.55 1.66
0 1 -11 20.24 2.18
0 1 -11 20.36 1.75
0 1 11 19.40 1.48
0 -1 -11 17.16 1.46
0 1 -11 19.19 1.48
0 1 11 16.45 2.07
0 1 11 19.18 1.79
0 -1 11 20.94 1.82
0 -1 11 22.41 1.79
0 1 11 18.15 1.70
0 -1 -11 21.14 1.85
0 1 -12 4.56 0.95
0 -1 -12 5.13 0.99
0 1 -12 5.17 1.16
0 -1 -12 6.69 1.15
0 1 12 6.29 0.93
0 1 12 5.41 0.92
0 1 12 6.52 1.16
0 -1 12 3.87 0.96
0 1 12 5.64 1.18
0 1 -12 6.37 0.94
0 1 13 1.17 0.77
0 -1 -13 1.78 0.96
0 1 -13 0.97 0.94
0 -1 -13 0.71 0.78
0 1 -13 0.96 0.77
0 1 13 0.89 0.60
0 1 13 0.80 0.87
0 1 -13 0.52 0.78
0 1 -14 -0.28 0.82
0 -1 -14 0.38 0.70
0 1 -14 0.47 0.70
0 1 14 0.34 0.79
0 1 -14 0.45 0.88
0 -1 -14 1.27 0.89
0 1 -15 6.56 1.03
0 1 -15 7.15 1.18
0 -1 -15 7.39 1.18
0 -1 -15 9.12 1.10
0 1 -15 6.08 0.96
0 1 -16 3.42 0.79
0 1 -16 3.85 0.91
0 -1 -16 4.08 0.75
0 1 -16 0.65 0.65
0 1 -16 4.57 0.93
0 -1 -16 3.80 0.90
0 -1 -17 0.57 0.56
0 1 -17 2.28 0.63
0 1 -17 0.89 0.57
0 -2 0 1601.03 82.84
0 2 -1 589.80 30.58
0 -2 -1 589.34 30.58
0 -2 -1 607.08 30.88
0 2 -2 45.99 2.66
0 2 -2 48.10 2.58
0 -2 -2 43.95 2.57
0 -2 -2 50.11 3.02
0 2 -2 47.12 2.88
0 2 -2 44.89 2.77
0 2 -3 557.51 31.01
0 2 -3 575.01 31.16
0 2 3 646.23 30.93
0 -2 -3 569.33 30.81
0 2 -3 581.14 30.82
0 -2 -3 608.68 30.68
0 -2 -3 568.50 31.22
0 2 -4 15.73 1.62
0 2 -4 17.84 1.85
0 2 4 18.87 1.54
0 -2 -4 24.65 1.48
0 2 -4 18.51 1.56
0 -2 -4 24.39 2.14
0 2 5 125.15 7.19
0 2 -5 138.87 7.32
0 -2 -5 122.46 6.89
0 2 -5 125.43 7.38
0 2 -5 132.08 7.66
0 2 -6 391.17 20.17
0 2 -6 389.30 19.74
0 -2 -6 349.21 19.26
0 2 -6 389.59 19.70
0 -2 -6 324.15 19.95
0 2 -7 11.07 1.44
0 -2 -7 8.06 0.90
0 -2 -7 8.15 1.64
0 2 -7 10.20 1.78
0 -2 -7 6.76 0.87
0 2 -7 9.22 0.94
0 2 -7 7.56 1.23
0 -2 -7 7.61 0.99
0 -2 -8 70.16 4.37
0 -2 -8 75.75 4.48
0 -2 -8 73.27 4.53
0 -2 -8 68.04 5.42
0 2 -8 78.35 4.61
0 2 -8 77.15 4.53
0 -2 -8 74.52 4.62
0 2 -8 87.35 5.36
0 -2 8 85.39 4.57
0 -2 8 89.44 4.61
0 2 -8 78.27 4.52
0 2 -8 78.41 4.57
0 -2 -8 76.46 4.79
0 2 -8 88.91 5.43
0 2 8 85.75 4.36
0 2 -8 81.33 4.59
0 -2 8 86.53 4.36
0 -2 8 69.37 4.74
0 -2 -9 213.57 12.67
0 2 -9 224.05 12.36
0 -2 9 249.49 12.47
0 2 9 224.73 12.37
0 -2 9 246.95 12.43
0 -2 -9 205.94 13.39
0 -2 -9 199.03 12.17
0 -2 -9 208.04 12.28
0 -2 -9 240.78 12.44
0 2 -9 225.93 12.39
0 2 -9 252.16 12.52
0 -2 -9 242.09 12.51
0 2 9 244.19 12.19
0 2 -9 238.10 12.46
0 -2 9 240.97 12.18
0 2 -9 235.12 12.44
0 -2 -10 182.18 9.93
0 2 -10 188.27 9.96
0 2 -10 172.05 10.10
0 2 10 180.32 10.17
0 -2 10 194.90 10.20
0 2 10 182.21 10.17
0 -2 -10 171.38 10.03
0 -2 -10 190.73 10.22
0 2 -10 180.68 10.20
0 -2 10 187.18 9.94
0 2 10 195.20 9.96
0 2 -10 184.02 10.23
0 -2 -10 202.36 10.34
0 2 -10 197.07 10.31
0 2 -10 184.76 10.17
0 2 -10 188.50 10.93
0 2 -11 13.49 1.52
0 2 -11 13.51 1.38
0 2 -11 14.33 1.35
0 -2 -11 12.83 1.40
0 2 11 15.42 1.55
0 -2 11 14.31 1.42
0 2 11 13.05 1.42
0 -2 -11 11.54 1.18
0 2 -11 13.46 1.84
0 2 -11 14.49 1.24
0 -2 -11 11.96 1.16
0 -2 -11 13.88 1.50
0 2 11 14.40 1.21
0 2 -11 15.42 1.52
0 -2 11 12.45 1.18
0 2 11 13.25 1.92
0 -2 -12 9.41 1.35
0 -2 12 11.22 1.13
0 2 12 9.45 1.07
0 2 -12 11.48 1.38
0 -2 -12 7.08 0.97
0 -2 -12 9.35 1.24
0 2 -12 10.89 1.23
0 2 12 9.25 1.39
0 2 12 11.35 1.38
0 2 -12 11.38 1.17
0 -2 -12 8.60 1.07
0 2 -12 9.64 1.72
0 2 12 10.57 1.17
0 2 -12 11.76 1.43
0 -2 -13 29.87 2.33
0 2 -13 30.25 2.27
0 -2 -13 31.80 2.47
0 2 -13 32.55 2.50
0 2 13 28.72 2.15
0 -2 13 27.72 2.07
0 2 13 28.72 2.08
0 2 13 30.09 2.36
0 2 13 31.63 2.45
0 -2 -13 26.09 3.07
0 2 -13 32.26 2.15
0 -2 -13 29.05 2.09
0 2 -14 56.57 3.87
0 -2 -14 65.10 4.05
0 2 14 63.83 4.01
0 -2 -14 68.83 4.21
0 2 -14 67.25 4.18
0 -2 -14 60.86 3.75
0 2 -14 62.24 3.78
0 2 -15 41.74 2.79
0 -2 -15 37.04 2.74
0 2 -15 32.88 2.44
0 -2 -15 35.80 2.60
0 2 -15 38.60 2.45
0 -2 -15 35.86 2.40
0 -2 -16 5.34 0.97
0 2 -16 5.63 0.97
0 -2 -16 6.64 0.90
0 2 -16 5.47 0.87
0 -2 -16 4.76 0.86
0 2 -17 1.21 0.60
0 2 -17 2.11 0.61
0 -2 -17 1.76 0.61
0 -2 -18 3.01 0.45
0 -3 0 0.21 0.55
0 3 0 0.13 0.19
0 -3 -1 635.86 31.88
0 3 -1 601.71 31.49
0 3 -2 42.71 2.68
0 3 -2 44.21 2.85
0 3 -3 324.35 17.88
0 3 3 358.85 17.94
0 3 -3 332.80 18.09
0 3 -3 341.84 18.25
0 -3 -3 342.59 18.33
0 3 -4 109.69 5.95
0 3 4 107.63 5.89
0 3 -4 103.02 6.27
0 3 -4 92.54 6.00
0 -3 -4 101.53 6.28
0 -3 -5 6.78 0.72
0 3 -5 9.60 1.17
0 3 5 9.60 1.10
0 -3 5 6.33 0.64
0 3 -5 8.51 1.44
0 3 -5 8.06 1.18
0 -3 -5 9.53 1.53
0 3 -6 342.64 17.51
0 -3 -6 346.22 16.94
0 -3 -6 320.24 17.81
0 3 -6 306.34 17.54
0 3 -6 323.17 17.97
0 3 6 369.76 17.47
0 -3 6 284.58 16.82
0 -3 -7 65.51 3.78
0 -3 -7 63.88 3.71
0 -3 -7 60.61 4.58
0 3 -7 61.81 3.73
0 3 -7 59.31 3.65
0 3 -7 62.01 3.69
0 -3 -7 63.11 3.65
0 -3 7 64.81 3.49
0 3 7 70.05 3.51
0 -3 7 50.84 3.67
0 3 7 71.69 4.37
0 -3 -7 63.66 3.79
0 3 -7 64.62 4.34
0 3 -7 65.09 4.85
0 3 -8 32.59 3.39
0 -3 -8 34.18 2.25
0 -3 -8 28.04 1.96
0 -3 -8 32.64 3.07
0 3 -8 31.34 2.85
0 3 -8 35.23 2.91
0 3 -8 30.85 2.11
0 -3 8 29.73 2.11
0 3 -8 32.21 2.20
0 -3 -8 39.49 2.27
0 -3 8 31.96 1.95
0 3 8 37.55 1.99
0 3 -8 33.14 2.22
0 -3 -8 30.17 2.02
0 -3 -8 33.01 2.12
0 3 -9 7.52 1.46
0 -3 9 6.71 0.94
0 -3 -9 6.55 1.52
0 -3 -9 7.52 1.01
0 3 -9 6.17 0.98
0 3 -9 5.22 0.86
0 3 -9 6.40 0.99
0 -3 -9 6.04 0.76
0 -3 -9 6.26 0.83
0 3 -9 5.84 0.83
0 -3 -9 7.63 0.97
0 -3 9 6.65 0.74
0 3 -9 6.98 0.96
0 3 9 6.90 0.76
0 3 -10 5.68 0.80
0 -3 -10 6.38 0.81
0 3 10 6.33 1.02
0 -3 -10 7.69 1.08
0 3 -10 7.74 1.06
0 3 -10 5.59 0.93
0 -3 -10 5.29 0.74
0 3 -10 4.32 0.96
0 -3 -10 7.53 1.02
0 3 -10 6.59 0.91
0 -3 -10 6.14 0.85
0 -3 10 6.35 0.79
0 3 10 6.61 0.83
0 3 -10 7.07 1.05
0 3 -10 6.45 1.36
0 3 -11 6.91 0.94
0 -3 -11 8.31 0.95
0 3 11 9.40 1.29
0 3 11 9.81 1.24
0 3 -11 6.56 1.17
0 -3 -11 9.31 1.24
0 3 -11 9.08 1.14
0 3 -11 6.17 1.13
0 3 -11 9.07 1.57
0 3 -11 7.48 1.02
0 -3 -11 8.48 1.18
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-8 -11 2 8.75 0.82
8 11 -2 9.11 1.07
8 11 -2 8.90 1.24
-8 -11 1 0.12 0.41
8 11 -1 0.80 0.58
8 11 -1 -0.12 0.72
8 11 -1 0.60 0.47
8 11 0 5.95 0.75
8 11 0 5.81 0.89
8 11 0 5.51 0.80
-8 -11 0 6.52 0.66
8 11 0 4.94 0.94
8 11 0 5.06 0.85
8 11 1 7.13 0.87
8 11 1 8.17 0.90
8 -11 1 9.69 0.78
8 11 1 8.94 0.86
8 11 1 7.99 0.95
8 11 2 3.85 0.60
8 -11 2 4.88 0.56
8 -11 3 0.13 0.31
8 -12 -9 5.76 0.56
8 -12 -8 1.42 0.40
8 -12 -7 0.56 0.40
8 12 -7 0.48 0.59
8 -12 -6 3.73 0.59
8 12 -6 6.50 0.88
8 -12 -5 9.96 0.89
8 12 -5 9.21 1.22
8 12 -5 11.01 1.13
8 12 -4 2.81 0.82
8 12 -4 4.04 0.81
8 12 -4 4.17 0.76
8 12 -4 3.40 0.89
8 -12 -4 2.60 0.51
8 12 -3 0.76 0.60
8 -12 -3 0.47 0.38
8 12 -3 0.50 0.75
8 12 -3 0.21 0.56
8 12 -2 6.16 1.03
8 12 -2 9.51 0.98
8 12 -2 7.12 0.90
8 -12 -2 6.20 0.62
8 12 -2 7.54 0.96
8 12 -2 7.09 0.78
8 12 -2 8.03 1.09
8 12 -1 7.61 0.80
8 12 -1 7.19 0.90
8 12 -1 4.88 0.91
8 12 0 4.78 0.70
8 12 0 5.61 0.68
8 -13 -8 2.59 0.37
8 -13 -7 6.52 0.61
8 -13 -6 2.39 0.43
8 -13 -5 0.63 0.36
8 -13 -4 0.86 0.37
8 -13 -3 7.60 0.64
9 0 -11 0.07 0.53
9 0 -11 0.48 0.45
9 0 -11 -0.06 0.51
9 0 -10 0.67 0.45
9 0 -10 0.28 0.68
9 0 -10 0.03 0.48
9 0 -10 0.52 0.58
9 0 -9 1.26 0.75
9 0 -9 0.69 0.49
9 0 -8 23.10 1.83
9 0 -8 22.19 1.70
9 0 -7 22.65 1.75
9 0 -7 24.13 1.87
9 0 -6 16.94 1.50
9 0 -6 19.46 1.67
9 0 -6 17.88 1.29
9 0 -5 -0.05 0.58
9 0 -5 0.46 0.89
9 0 -5 0.48 0.40
9 0 -4 2.66 0.93
9 0 -4 1.76 0.51
9 0 -3 11.98 1.06
9 0 -2 48.67 3.31
9 0 -2 56.78 3.20
9 0 -2 52.31 3.18
9 0 -1 4.73 0.80
9 0 -1 6.21 0.76
9 0 -1 5.32 0.72
9 0 0 0.85 0.52
9 0 0 0.25 0.46
9 0 0 0.58 0.46
9 0 1 0.48 0.43
9 0 1 0.68 0.42
9 0 2 16.82 1.25
9 0 2 16.43 1.24
9 0 3 18.93 1.32
9 -1 -11 10.56 0.94
9 1 -11 10.71 0.98
9 1 -11 10.89 1.02
9 1 -11 10.54 0.92
9 -1 -11 9.48 0.89
9 1 -11 10.15 0.98
9 1 -10 11.66 1.10
9 1 -10 8.41 0.86
9 -1 -10 8.03 0.90
9 1 -10 12.65 1.10
9 1 -9 15.40 1.30
9 -1 -9 16.13 1.37
9 1 -9 18.56 1.47
9 1 -9 17.69 1.47
9 -1 -9 19.18 1.53
9 -1 -8 8.53 1.11
9 -1 -8 6.94 0.92
9 1 -8 6.72 0.89
9 -1 -7 2.63 0.89
9 -1 -7 2.51 0.86
9 1 -7 2.71 0.66
9 -1 -7 2.74 0.68
9 1 -6 2.12 0.90
9 -1 -6 0.98 0.88
9 1 -6 2.14 0.44
9 -1 -6 1.04 0.43
9 -1 -6 1.43 0.78
9 1 -6 2.61 0.68
9 -1 -6 2.68 0.69
9 1 -5 -0.14 0.91
9 -1 -5 0.93 0.89
9 1 -5 0.95 0.42
9 -1 -5 1.49 0.47
9 1 -5 0.40 0.59
9 -1 -5 0.62 0.58
9 1 -4 2.00 0.90
9 -1 -4 1.66 0.85
9 1 -4 1.74 0.49
9 -1 -4 1.48 0.48
9 1 -4 2.44 0.71
9 1 -3 0.95 0.83
9 1 -3 0.71 0.46
9 -1 -3 0.70 0.46
9 -1 -3 0.15 0.59
9 1 -2 4.36 0.63
9 1 -2 3.10 0.60
9 -1 -2 4.94 0.68
9 1 -2 3.46 0.77
9 -1 -2 5.24 0.83
9 1 -1 0.25 0.44
9 -1 -1 0.71 0.48
9 1 -1 -0.18 0.46
9 -1 -1 0.22 0.45
9 1 -1 0.10 0.53
9 -1 -1 0.28 0.52
9 1 0 4.56 0.66
9 -1 0 5.36 0.71
9 1 0 3.81 0.63
9 -1 0 4.75 0.66
9 1 0 2.53 0.66
9 -1 0 3.76 0.68
9 1 1 2.28 0.51
9 -1 1 1.14 0.47
9 1 1 1.44 0.49
9 -1 1 1.72 0.49
9 1 1 1.61 0.52
9 1 2 0.53 0.38
9 1 2 0.34 0.39
9 -1 2 1.04 0.44
9 -1 3 0.28 0.33
9 1 3 0.38 0.36
9 -1 3 0.16 0.35
-9 -1 -3 0.25 0.35
9 2 -11 2.39 0.60
9 2 -11 2.16 0.61
9 2 -11 2.69 0.66
9 2 -11 4.11 0.60
9 -2 -10 2.46 0.67
9 2 -10 0.95 0.64
9 2 -10 1.10 0.71
9 -2 -10 1.15 0.52
9 2 -10 0.84 0.62
9 -2 -9 4.81 0.85
9 2 -9 5.05 0.90
9 2 -9 3.96 0.65
9 -2 -9 2.92 0.68
9 2 -9 4.71 0.85
9 -2 -8 8.02 1.06
9 -2 -8 8.57 1.12
9 -2 -8 6.08 0.89
9 2 -8 8.55 0.92
9 2 -8 10.29 1.11
9 -2 -7 11.60 1.26
9 -2 -7 7.95 0.82
9 2 -7 10.88 1.06
9 -2 -7 10.15 1.08
9 -2 -7 11.29 1.22
9 -2 -6 2.16 0.79
9 2 -6 1.01 0.86
9 -2 -6 0.99 0.85
9 2 -6 0.28 0.54
9 -2 -6 1.75 0.66
9 2 -5 -0.09 0.90
9 -2 -5 1.02 0.81
9 2 -5 1.14 0.41
9 -2 -5 0.94 0.45
9 2 -5 1.14 0.63
-9 -2 5 0.73 0.44
9 2 -4 2.34 0.52
9 -2 -4 2.45 0.55
9 2 -4 2.26 0.70
-9 -2 4 1.98 0.54
9 -2 -3 17.74 1.53
9 2 -3 19.62 1.38
9 -2 -3 17.64 1.38
9 2 -2 4.90 0.66
9 -2 -2 4.14 0.79
9 2 -2 5.11 0.69
9 -2 -2 4.78 0.70
9 2 -1 1.11 0.46
9 -2 -1 0.60 0.49
9 2 -1 0.58 0.59
9 -2 -1 1.11 0.55
9 2 -1 0.76 0.44
9 -2 -1 0.73 0.46
9 2 0 3.06 0.55
9 -2 0 3.01 0.59
9 2 0 1.85 0.61
9 2 0 1.95 0.53
9 -2 0 2.50 0.54
9 2 1 10.36 0.99
9 2 1 9.55 0.89
9 -2 1 10.34 0.93
9 2 1 8.36 0.87
9 2 2 3.86 0.57
9 -2 2 5.03 0.62
9 2 2 4.42 0.58
9 -2 2 3.25 0.53
9 -2 3 6.47 0.65
-9 -2 -3 6.90 0.63
9 2 3 6.93 0.69
9 2 3 6.77 0.67
9 -2 3 7.63 0.70
9 -3 -12 -0.11 0.34
9 3 -11 11.90 1.05
9 3 -11 10.53 1.01
9 3 -11 11.65 1.03
9 -3 -10 5.46 0.77
9 3 -10 4.16 0.78
9 3 -10 5.14 0.82
9 -3 -10 3.07 0.64
9 3 -10 6.55 0.85
9 -3 -9 14.18 1.24
9 3 -9 15.16 1.32
9 3 -9 13.40 1.07
9 -3 -9 10.42 1.13
9 3 -9 13.33 1.25
9 3 -8 18.88 1.49
9 -3 -8 21.08 1.62
9 -3 -8 24.53 1.70
9 3 -8 20.06 1.67
9 -3 -8 24.16 1.71
9 -3 -8 18.08 1.40
9 3 -8 21.13 1.69
9 3 -7 2.08 0.62
9 -3 -7 3.26 0.73
9 -3 -7 1.62 0.72
9 3 -7 2.15 0.82
9 -3 -7 1.97 0.46
9 -3 -7 2.78 0.87
9 -3 -6 8.04 1.08
9 3 -6 6.67 0.89
9 -3 -6 8.21 1.01
9 -3 -5 14.33 1.08
9 3 -5 14.35 1.26
9 3 -4 9.33 0.85
9 -3 -4 11.70 0.97
9 3 -4 8.34 1.05
9 -3 -4 11.72 1.15
-9 -3 4 8.27 0.89
9 3 -3 12.53 1.02
9 -3 -3 14.10 1.10
9 3 -3 11.37 1.19
9 -3 -3 12.40 1.19
-9 -3 3 9.90 1.00
9 3 -2 0.81 0.45
9 -3 -2 0.65 0.44
9 3 -2 0.97 0.43
9 -3 -2 0.98 0.57
-9 -3 2 0.66 0.52
9 3 -1 1.89 0.51
9 -3 -1 1.89 0.51
-9 -3 1 2.13 0.54
9 3 -1 0.96 0.57
9 -3 -1 1.39 0.57
9 3 -1 2.39 0.50
9 3 0 9.31 0.86
9 3 0 9.16 0.83
-9 -3 0 7.12 0.79
9 3 0 6.77 0.90
9 3 1 3.38 0.57
9 3 1 2.94 0.62
9 3 1 2.67 0.52
9 -3 1 4.11 0.61
9 -3 2 0.86 0.41
9 3 2 1.12 0.40
9 3 2 0.97 0.38
9 -3 2 1.05 0.40
-9 -3 -3 2.62 0.42
9 3 3 2.50 0.44
9 -3 3 3.67 0.45
9 -4 -12 2.64 0.38
9 -4 -11 3.35 0.56
9 4 -11 3.21 0.63
9 -4 -11 2.43 0.45
9 4 -11 1.73 0.59
9 4 -10 4.82 0.78
9 -4 -10 5.15 0.71
9 4 -10 4.19 0.76
9 -4 -10 3.61 0.55
9 -4 -10 2.35 0.59
9 4 -9 2.52 0.77
9 -4 -9 4.09 0.75
9 4 -9 2.09 0.75
9 -4 -9 2.82 0.53
9 -4 -9 2.46 0.60
9 4 -8 -0.18 0.75
9 -4 -8 2.31 0.69
9 -4 -8 0.42 0.40
9 4 -8 0.20 0.42
9 -4 -8 0.36 0.54
9 4 -8 0.04 0.77
9 4 -7 6.19 0.81
9 -4 -7 5.83 0.87
9 -4 -7 6.42 0.68
9 4 -7 8.13 1.12
9 4 -7 6.19 1.04
9 4 -6 6.90 0.88
-9 -4 5 1.60 0.45
9 4 -5 1.39 0.59
9 -4 -5 0.35 0.58
9 -4 -4 14.34 1.10
-9 -4 4 10.51 0.99
9 4 -4 13.90 1.26
9 -4 -4 12.94 1.25
9 4 -3 5.66 0.64
9 -4 -3 5.80 0.70
-9 -4 3 3.98 0.67
9 4 -3 6.00 0.88
9 -4 -3 4.81 0.82
9 4 -2 2.47 0.50
9 -4 -2 2.17 0.51
-9 -4 2 2.49 0.56
9 4 -2 2.61 0.70
9 -4 -2 2.07 0.63
9 4 -1 0.03 0.39
-9 -4 1 0.37 0.48
9 4 0 6.63 0.72
9 4 0 6.46 0.68
-9 -4 0 6.28 0.72
9 4 0 6.36 0.84
9 4 1 5.88 0.63
9 4 1 5.15 0.63
9 4 1 5.46 0.71
9 -4 1 3.97 0.58
9 -4 2 5.95 0.58
9 4 2 4.20 0.56
9 4 2 4.70 0.58
9 4 3 0.52 0.32
9 -4 4 0.14 0.28
9 -5 -12 0.12 0.23
9 -5 -11 3.76 0.48
9 5 -10 2.35 0.68
9 5 -10 3.09 0.69
9 -5 -10 2.93 0.49
9 -5 -9 4.50 0.61
9 5 -9 5.04 0.86
9 5 -9 5.74 0.86
9 -5 -9 4.67 0.75
9 -5 -8 6.64 0.68
9 5 -8 6.36 0.96
9 5 -8 7.61 0.99
9 -5 -8 6.76 0.86
9 -5 -7 4.40 0.59
9 5 -7 4.47 0.95
9 5 -7 5.04 0.69
9 -5 -7 3.91 0.76
9 5 -7 6.19 0.98
9 -5 -6 17.68 1.21
9 5 -6 16.77 1.38
9 5 -5 11.79 1.09
9 -5 -5 12.79 1.18
-9 -5 4 9.85 0.91
9 -5 -4 11.34 0.97
9 -5 -4 9.13 1.09
-9 -5 3 8.78 0.87
9 -5 -3 10.97 0.95
9 -5 -3 9.30 1.04
-9 -5 2 2.58 0.55
9 5 -2 3.32 0.51
9 5 -2 3.03 0.71
-9 -5 1 5.18 0.68
9 5 -1 6.63 0.69
9 5 -1 7.07 0.83
9 5 0 14.97 1.36
9 5 0 17.33 1.37
-9 -5 0 17.23 1.24
9 -5 0 19.09 1.28
9 5 0 18.28 1.28
9 -5 1 22.30 1.45
9 5 1 21.75 1.47
9 5 1 21.08 1.56
9 5 2 0.64 0.38
-9 -5 -2 1.18 0.37
9 5 2 0.60 0.35
9 -5 2 0.80 0.32
9 -5 3 3.15 0.48
9 -5 4 3.74 0.41
9 -6 -11 -0.12 0.28
9 -6 -10 0.43 0.34
9 -6 -9 4.64 0.76
9 -6 -9 7.06 0.71
9 6 -9 11.53 1.03
9 6 -9 10.63 0.95
9 -6 -8 1.51 0.59
9 6 -8 1.43 0.70
9 6 -8 1.47 0.74
9 -6 -8 1.90 0.44
9 6 -7 5.76 0.68
9 6 -7 5.87 0.95
9 6 -7 4.68 0.95
9 -6 -7 4.00 0.57
9 -6 -6 10.96 0.89
9 6 -6 10.23 1.21
9 6 -6 12.57 1.07
9 -6 -6 10.52 1.10
9 6 -5 2.19 0.59
9 -6 -5 1.64 0.63
-9 -6 5 1.94 0.45
9 6 -4 19.75 1.45
9 -6 -4 17.86 1.45
-9 -6 4 15.43 1.19
9 6 -3 2.82 0.67
9 -6 -3 2.69 0.63
-9 -6 3 1.43 0.48
9 6 -2 2.24 0.61
-9 -6 2 2.30 0.51
9 6 -1 0.73 0.56
9 6 -1 2.00 0.41
9 -6 -1 2.27 0.48
-9 -6 1 2.26 0.50
9 6 -1 1.95 0.54
9 6 0 0.60 0.36
9 -6 0 1.00 0.38
9 6 0 0.99 0.45
-9 -6 0 0.51 0.39
9 6 1 1.64 0.50
9 6 1 1.98 0.40
9 -6 1 2.38 0.41
9 6 2 5.94 0.66
-9 -6 -2 6.65 0.58
9 -7 -11 2.40 0.34
9 -7 -10 22.62 1.41
9 7 -9 19.23 1.49
9 -7 -9 20.56 1.33
9 7 -8 6.25 0.88
9 7 -8 5.26 0.84
9 -7 -8 5.44 0.60
9 7 -7 -0.52 0.71
9 -7 -7 0.02 0.33
9 7 -7 -0.86 0.68
9 7 -6 7.42 0.78
9 -7 -6 5.64 0.85
9 -7 -6 7.95 0.68
9 7 -6 7.43 1.03
-9 -7 5 11.60 0.87
9 7 -5 12.35 1.09
9 -7 -5 11.45 1.13
-9 -7 4 -0.11 0.39
9 7 -4 -0.24 0.47
9 -7 -4 0.08 0.49
-9 -7 3 0.64 0.41
9 7 -3 0.29 0.50
-9 -7 2 2.25 0.48
9 7 -2 2.11 0.59
9 7 -1 17.13 1.46
-9 -7 1 20.53 1.33
9 7 -1 20.49 1.46
-9 -7 0 15.89 1.05
9 7 0 13.75 1.14
9 -7 0 13.81 1.05
9 7 1 7.79 0.78
9 -7 1 7.84 0.69
9 7 1 6.78 0.73
9 -7 2 4.63 0.51
9 -8 -10 0.79 0.27
9 -8 -9 1.34 0.34
9 -8 -8 0.10 0.30
9 8 -8 0.17 0.54
9 8 -7 0.64 0.62
9 8 -7 0.59 0.63
9 -8 -7 0.16 0.30
9 -8 -6 0.89 0.52
9 8 -6 0.69 0.70
9 -8 -6 1.02 0.33
9 8 -5 1.28 0.45
9 -8 -5 0.62 0.49
9 8 -4 0.55 0.45
-9 -8 4 0.02 0.36
9 8 -3 2.56 0.57
-9 -8 3 2.35 0.46
9 8 -2 0.59 0.46
-9 -8 2 0.91 0.37
9 8 -1 0.21 0.42
-9 -8 1 0.59 0.38
9 8 0 0.16 0.38
-9 -8 0 0.64 0.33
9 8 0 0.43 0.35
9 -8 1 0.55 0.33
9 -8 2 1.61 0.31
9 -9 -8 9.60 0.71
9 -9 -7 -0.10 0.30
9 -9 -6 10.68 0.78
9 9 -3 -0.40 0.40
9 9 -2 3.29 0.55
10 0 -6 0.09 0.38
10 0 -5 1.06 0.43
10 0 -3 0.78 0.39
10 1 -6 4.21 0.59
10 -1 -6 5.35 0.64
10 1 -5 -0.33 0.38
10 -1 -4 5.31 0.64
10 1 -3 9.32 0.83
10 2 -5 0.78 0.37
10 2 -4 9.65 0.86
0 0 0 0.00 0.00
TITL 231114_5_akitsu_autored in P2(1)/m
REM P2(1)/m (#11 in standard setting)
CELL 1.54184 8.281647 17.485590 14.918655 90.0000 104.4780 90.0000
ZERR 4.00 0.000160 0.000337 0.000280 0.0000 0.0019 0.0000
LATT 1
SYMM -x, y+1/2,-z
SFAC C H N O Cu
UNIT 88.00 92.00 20.00 12.00 4.00
REM CrysAlisPro recorded range (K): Min=98.5; max=101.1; aver:99.8
TEMP -173
SIZE 0.03 0.05 0.35
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 58291
_shelx_res_file
;
TITL 231114_5_akitsu_autored_a.res in P2(1)
231114_5_akitsu_autored.res
created by SHELXL-2018/3 at 14:59:57 on 22-Nov-2023
REM Old TITL 231114_5_akitsu_autored in P2(1)/m
REM SHELXT solution in P2(1): R1 0.072, Rweak 0.019, Alpha 0.003
REM 0.306 for 10 systematic absences, Orientation as input
REM Flack x = 0.022 ( 0.016 ) from 3094 Parsons' quotients
REM Formula found by SHELXT: C45 N34 O50 Cu2
CELL 1.54184 8.2816 17.4856 14.9186 90 104.478 90
ZERR 4 0.0002 0.0003 0.0003 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H Cu N O
UNIT 88 92 4 20 12
DFIX 0.86 H59 N59
L.S. 10
PLAN 1
SIZE 0.034 0.05 0.346
TEMP -173
CONF
MORE -1
BOND $H
fmap 2
acta
OMIT -3 13 12
REM
REM
REM
WGHT 0.059400 0.213000
FVAR 0.20174
CU1 3 -0.195086 0.508871 0.395546 11.00000 0.02832 0.01980 =
0.02302 -0.00222 0.00362 -0.00068
C28 1 -0.870109 0.561797 0.255027 11.00000 0.02785 0.02357 =
0.02999 0.00332 0.00809 -0.00248
C29 1 -0.811199 0.621650 0.319030 11.00000 0.03537 0.02131 =
0.03465 -0.00185 0.01047 -0.00149
AFIX 43
H29 2 -0.885387 0.660360 0.328895 11.00000 -1.20000
AFIX 0
C30 1 -0.646713 0.623294 0.366518 11.00000 0.03295 0.02486 =
0.03243 -0.00507 0.00753 -0.00011
AFIX 43
H30 2 -0.608958 0.663525 0.409437 11.00000 -1.20000
AFIX 0
C31 1 -0.530233 0.566970 0.353964 11.00000 0.03093 0.01925 =
0.02711 -0.00068 0.00809 -0.00275
C32 1 -0.591846 0.505860 0.291424 11.00000 0.02811 0.01997 =
0.02678 0.00028 0.00791 -0.00197
C33 1 -0.761191 0.505856 0.243635 11.00000 0.02956 0.02160 =
0.02796 -0.00101 0.00633 -0.00234
AFIX 43
H33 2 -0.801844 0.465329 0.201644 11.00000 -1.20000
AFIX 0
N34 4 -1.035738 0.556375 0.199993 11.00000 0.02829 0.02442 =
0.03071 0.00169 0.00641 -0.00077
N35 4 -1.132207 0.608012 0.214354 11.00000 0.02848 0.02540 =
0.03484 0.00100 0.00771 -0.00106
C36 1 -1.297262 0.603655 0.157175 11.00000 0.03186 0.02303 =
0.03047 0.00804 0.00521 -0.00033
C37 1 -1.343734 0.557355 0.078303 11.00000 0.04364 0.02527 =
0.03545 0.00439 0.00555 0.00075
AFIX 43
H37 2 -1.263192 0.526977 0.059262 11.00000 -1.20000
AFIX 0
C38 1 -1.509340 0.556601 0.028459 11.00000 0.05093 0.03280 =
0.04315 0.00532 -0.00695 -0.00289
AFIX 43
H38 2 -1.542498 0.524603 -0.024422 11.00000 -1.20000
AFIX 0
C39 1 -1.626379 0.601536 0.054483 11.00000 0.03560 0.03979 =
0.05576 0.02076 -0.00110 -0.00273
AFIX 43
H39 2 -1.739347 0.599988 0.019703 11.00000 -1.20000
AFIX 0
C40 1 -1.580716 0.648896 0.130858 11.00000 0.03166 0.03642 =
0.05387 0.01815 0.01068 0.00596
AFIX 43
H40 2 -1.661227 0.680543 0.148084 11.00000 -1.20000
AFIX 0
C41 1 -1.415823 0.649651 0.182071 11.00000 0.03659 0.02542 =
0.04059 0.00621 0.01281 0.00059
AFIX 43
H41 2 -1.383673 0.681968 0.234717 11.00000 -1.20000
AFIX 0
C42 1 -0.488657 0.445044 0.273674 11.00000 0.03030 0.02015 =
0.02670 -0.00414 0.00758 -0.00362
AFIX 43
H42 2 -0.542002 0.405534 0.233279 11.00000 -1.20000
AFIX 0
N43 4 -0.330435 0.438875 0.307299 11.00000 0.03040 0.01824 =
0.02275 0.00339 0.00840 0.00196
C44 1 -0.235837 0.372919 0.285781 11.00000 0.02963 0.01813 =
0.02832 -0.00372 0.00776 -0.00143
AFIX 13
H44 2 -0.285929 0.325257 0.304277 11.00000 -1.20000
AFIX 0
C45 1 -0.238465 0.366464 0.182142 11.00000 0.03220 0.02215 =
0.02726 0.00138 0.00962 -0.00207
AFIX 23
H45A 2 -0.253417 0.418480 0.155125 11.00000 -1.20000
H45B 2 -0.127757 0.347960 0.177695 11.00000 -1.20000
AFIX 0
C46 1 -0.370373 0.314854 0.122674 11.00000 0.02425 0.03531 =
0.02801 -0.00389 0.00244 0.00056
AFIX 13
H46 2 -0.482471 0.333867 0.126253 11.00000 -1.20000
AFIX 0
C47 1 -0.352754 0.232469 0.155867 11.00000 0.05176 0.02940 =
0.03659 -0.00673 0.01277 -0.01343
AFIX 137
H47A 2 -0.238563 0.214892 0.160594 11.00000 -1.50000
H47B 2 -0.431190 0.200207 0.111696 11.00000 -1.50000
H47C 2 -0.377136 0.229136 0.216733 11.00000 -1.50000
AFIX 0
C48 1 -0.360231 0.320017 0.022064 11.00000 0.03777 0.04405 =
0.03039 -0.00487 0.00793 0.00611
AFIX 137
H48A 2 -0.380558 0.372884 0.000368 11.00000 -1.50000
H48B 2 -0.444536 0.286450 -0.016358 11.00000 -1.50000
H48C 2 -0.249088 0.304030 0.017603 11.00000 -1.50000
AFIX 0
C49 1 -0.056657 0.378742 0.343617 11.00000 0.03280 0.01872 =
0.02540 0.00089 0.00777 -0.00320
O50 5 0.040025 0.325816 0.338408 11.00000 0.03010 0.02060 =
0.03847 -0.00477 0.00380 0.00008
O51 5 -0.014144 0.438147 0.393765 11.00000 0.03243 0.02230 =
0.02560 -0.00261 0.00320 -0.00022
O52 5 -0.376218 0.574030 0.399398 11.00000 0.02946 0.02524 =
0.03141 -0.00712 0.00279 -0.00215
C58 1 0.063726 0.668405 0.580622 11.00000 0.03181 0.01795 =
0.03320 -0.00223 0.00882 -0.00004
AFIX 43
H58 2 0.077112 0.714775 0.614874 11.00000 -1.20000
AFIX 0
N59 4 0.183965 0.614630 0.581210 11.00000 0.03172 0.01875 =
0.02825 -0.00365 0.00354 -0.00225
H59 2 0.291612 0.613219 0.612983 11.00000 0.03328
C60 1 0.113363 0.558593 0.524022 11.00000 0.03172 0.01858 =
0.02454 -0.00004 0.00309 0.00058
AFIX 43
H60 2 0.170091 0.513940 0.512245 11.00000 -1.20000
AFIX 0
N61 4 -0.044728 0.573072 0.486059 11.00000 0.03362 0.01796 =
0.02374 -0.00141 0.00554 0.00318
C62 1 -0.078375 0.642746 0.521675 11.00000 0.03069 0.01899 =
0.03054 -0.00047 0.00727 0.00197
AFIX 43
H62 2 -0.183019 0.668219 0.507303 11.00000 -1.20000
AFIX 0
CU2 3 0.753242 0.446159 0.606252 11.00000 0.02822 0.01917 =
0.02238 -0.00216 0.00370 -0.00235
C3 1 1.429942 0.397226 0.746734 11.00000 0.03130 0.02222 =
0.02265 -0.00060 0.00694 -0.00421
C4 1 1.318481 0.451664 0.759319 11.00000 0.02993 0.01889 =
0.02382 -0.00022 0.00478 -0.00298
AFIX 43
H4 2 1.357625 0.492203 0.801558 11.00000 -1.20000
AFIX 0
C5 1 1.148470 0.449998 0.712270 11.00000 0.03197 0.01823 =
0.02504 0.00184 0.00863 -0.00223
C6 1 1.089397 0.389323 0.647635 11.00000 0.03031 0.02322 =
0.02297 -0.00088 0.00865 -0.00385
C7 1 1.209069 0.334603 0.634982 11.00000 0.03741 0.02381 =
0.03312 -0.00944 0.01210 -0.00522
AFIX 43
H7 2 1.173286 0.294233 0.591985 11.00000 -1.20000
AFIX 0
C8 1 1.372299 0.337684 0.681808 11.00000 0.03071 0.02200 =
0.02992 -0.00110 0.00972 0.00058
AFIX 43
H8 2 1.447968 0.299988 0.671126 11.00000 -1.20000
AFIX 0
N9 4 1.595133 0.405430 0.800758 11.00000 0.02972 0.02095 =
0.02747 0.00072 0.00588 -0.00088
N10 4 1.694986 0.354786 0.789144 11.00000 0.03181 0.02688 =
0.02834 0.00077 0.00843 -0.00136
C11 1 1.861259 0.363864 0.846379 11.00000 0.02826 0.02438 =
0.02888 0.00489 0.00835 -0.00131
C12 1 1.979370 0.313085 0.830778 11.00000 0.03861 0.02416 =
0.03402 0.00586 0.01298 0.00167
AFIX 43
H12 2 1.947320 0.274106 0.785450 11.00000 -1.20000
AFIX 0
C13 1 2.144613 0.318723 0.880986 11.00000 0.03558 0.03224 =
0.04045 0.01278 0.01307 0.00530
AFIX 43
H13 2 2.225310 0.283677 0.870132 11.00000 -1.20000
AFIX 0
C14 1 2.191163 0.375724 0.946987 11.00000 0.03246 0.03952 =
0.03403 0.01146 0.00292 -0.00103
AFIX 43
H14 2 2.304408 0.380317 0.980622 11.00000 -1.20000
AFIX 0
C15 1 2.072858 0.426092 0.964076 11.00000 0.03723 0.03203 =
0.02872 0.00391 0.00247 -0.00256
AFIX 43
H15 2 2.105191 0.464577 1.010017 11.00000 -1.20000
AFIX 0
C16 1 1.907213 0.420515 0.914290 11.00000 0.03669 0.02353 =
0.02905 0.00262 0.00808 0.00168
AFIX 43
H16 2 1.826070 0.454794 0.926238 11.00000 -1.20000
AFIX 0
C17 1 1.041121 0.506145 0.736439 11.00000 0.03026 0.01872 =
0.02385 -0.00148 0.00578 -0.00322
AFIX 43
H17 2 1.090490 0.541958 0.783152 11.00000 -1.20000
AFIX 0
N18 4 0.883524 0.512342 0.700398 11.00000 0.02836 0.01684 =
0.02515 0.00081 0.00682 -0.00218
C19 1 0.781045 0.566556 0.737668 11.00000 0.02961 0.02246 =
0.02548 -0.00340 0.00570 0.00176
AFIX 13
H19 2 0.767695 0.543882 0.796933 11.00000 -1.20000
AFIX 0
C20 1 0.850429 0.646849 0.761168 11.00000 0.03145 0.02343 =
0.03587 -0.00042 0.00842 -0.00086
AFIX 23
H20A 2 0.811339 0.680367 0.706561 11.00000 -1.20000
H20B 2 0.973736 0.644989 0.775757 11.00000 -1.20000
AFIX 0
C21 1 0.796073 0.681121 0.843981 11.00000 0.03206 0.03164 =
0.03060 -0.00404 0.00999 -0.00439
AFIX 13
H21 2 0.680032 0.663487 0.841133 11.00000 -1.20000
AFIX 0
C22 1 0.911311 0.654191 0.936520 11.00000 0.05106 0.03548 =
0.04858 -0.00222 0.00684 0.00236
AFIX 137
H22A 2 0.917061 0.598207 0.937339 11.00000 -1.50000
H22B 2 0.866785 0.671948 0.987867 11.00000 -1.50000
H22C 2 1.023295 0.675310 0.943143 11.00000 -1.50000
AFIX 0
C23 1 0.795976 0.767490 0.839200 11.00000 0.04873 0.03301 =
0.04416 -0.00613 0.01453 0.00031
AFIX 137
H23A 2 0.907688 0.785571 0.838557 11.00000 -1.50000
H23B 2 0.764470 0.788535 0.893309 11.00000 -1.50000
H23C 2 0.715705 0.784349 0.782637 11.00000 -1.50000
AFIX 0
C24 1 0.606356 0.567873 0.671431 11.00000 0.02713 0.01989 =
0.02821 -0.00127 0.00710 -0.00311
O25 5 0.507490 0.617839 0.682055 11.00000 0.03112 0.02349 =
0.03743 -0.00698 0.00119 0.00133
O26 5 0.570868 0.515388 0.610097 11.00000 0.03293 0.02163 =
0.02519 -0.00623 0.00218 -0.00169
O27 5 0.936139 0.381675 0.601405 11.00000 0.02968 0.02781 =
0.02831 -0.00806 0.00412 -0.00347
N53 4 0.602688 0.381278 0.516489 11.00000 0.03161 0.01981 =
0.02320 -0.00082 0.00423 -0.00149
C54 1 0.632533 0.309400 0.485873 11.00000 0.03126 0.01931 =
0.02741 -0.00082 0.00437 0.00131
AFIX 43
H54 2 0.736973 0.283759 0.501157 11.00000 -1.20000
AFIX 0
C55 1 0.489657 0.281112 0.430622 11.00000 0.03705 0.01527 =
0.02907 -0.00240 0.00272 -0.00100
AFIX 43
H55 2 0.475091 0.232852 0.400418 11.00000 -1.20000
AFIX 0
N56 4 0.370246 0.336227 0.427093 11.00000 0.02644 0.02383 =
0.02833 -0.00244 0.00191 -0.00168
H56 2 0.273144 0.327160 0.399251 11.00000 0.02850
C57 1 0.441247 0.394677 0.479125 11.00000 0.03128 0.01905 =
0.02374 -0.00173 0.00378 -0.00067
AFIX 43
H57 2 0.384538 0.440053 0.488501 11.00000 -1.20000
AFIX 0
HKLF 4
REM 231114_5_akitsu_autored_a.res in P2(1)
REM wR2 = 0.0957, GooF = S = 1.052, Restrained GooF = 1.052 for all data
REM R1 = 0.0360 for 7186 Fo > 4sig(Fo) and 0.0397 for all 7772 data
REM 571 parameters refined using 2 restraints
END
WGHT 0.0594 0.2130
REM Highest difference peak 0.350, deepest hole -0.378, 1-sigma level 0.058
Q1 1 0.8701 0.4462 0.6410 11.00000 0.05 0.35
;
_shelx_res_checksum 5768
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 -0.19509(7) 0.50887(3) 0.39555(4) 0.02421(15) Uani d 1 . .
C C28 -0.8701(5) 0.5618(3) 0.2550(3) 0.0270(9) Uani d 1 . .
C C29 -0.8112(6) 0.6217(3) 0.3190(3) 0.0301(9) Uani d 1 . .
H H29 -0.885387 0.660360 0.328895 0.036 Uiso calc 1 . .
C C30 -0.6467(5) 0.6233(3) 0.3665(3) 0.0302(9) Uani d 1 . .
H H30 -0.608958 0.663525 0.409437 0.036 Uiso calc 1 . .
C C31 -0.5302(5) 0.5670(3) 0.3540(3) 0.0256(8) Uani d 1 . .
C C32 -0.5918(5) 0.5059(3) 0.2914(3) 0.0248(8) Uani d 1 . .
C C33 -0.7612(5) 0.5059(3) 0.2436(3) 0.0265(8) Uani d 1 . .
H H33 -0.801844 0.465329 0.201644 0.032 Uiso calc 1 . .
N N34 -1.0357(4) 0.5564(2) 0.2000(2) 0.0280(8) Uani d 1 . .
N N35 -1.1322(4) 0.6080(2) 0.2144(2) 0.0296(8) Uani d 1 . .
C C36 -1.2973(5) 0.6037(3) 0.1572(3) 0.0289(9) Uani d 1 . .
C C37 -1.3437(6) 0.5574(3) 0.0783(3) 0.0356(10) Uani d 1 . .
H H37 -1.263192 0.526977 0.059262 0.043 Uiso calc 1 . .
C C38 -1.5093(7) 0.5566(3) 0.0285(4) 0.0456(12) Uani d 1 . .
H H38 -1.542498 0.524603 -0.024422 0.055 Uiso calc 1 . .
C C39 -1.6264(6) 0.6015(3) 0.0545(4) 0.0459(13) Uani d 1 . .
H H39 -1.739347 0.599988 0.019703 0.055 Uiso calc 1 . .
C C40 -1.5807(6) 0.6489(3) 0.1309(4) 0.0407(12) Uani d 1 . .
H H40 -1.661227 0.680543 0.148084 0.049 Uiso calc 1 . .
C C41 -1.4158(6) 0.6497(3) 0.1821(3) 0.0336(10) Uani d 1 . .
H H41 -1.383673 0.681968 0.234717 0.040 Uiso calc 1 . .
C C42 -0.4887(5) 0.4450(3) 0.2737(3) 0.0256(8) Uani d 1 . .
H H42 -0.542002 0.405534 0.233279 0.031 Uiso calc 1 . .
N N43 -0.3304(4) 0.4389(2) 0.3073(2) 0.0235(7) Uani d 1 . .
C C44 -0.2358(5) 0.3729(2) 0.2858(3) 0.0253(8) Uani d 1 . .
H H44 -0.285929 0.325257 0.304277 0.030 Uiso calc 1 . .
C C45 -0.2385(5) 0.3665(2) 0.1821(3) 0.0268(8) Uani d 1 . .
H H45A -0.253417 0.418480 0.155125 0.032 Uiso calc 1 . .
H H45B -0.127757 0.347960 0.177695 0.032 Uiso calc 1 . .
C C46 -0.3704(5) 0.3149(3) 0.1227(3) 0.0299(9) Uani d 1 . .
H H46 -0.482471 0.333867 0.126253 0.036 Uiso calc 1 . .
C C47 -0.3528(6) 0.2325(3) 0.1559(3) 0.0389(11) Uani d 1 . .
H H47A -0.238563 0.214892 0.160594 0.058 Uiso calc 1 . .
H H47B -0.431190 0.200207 0.111696 0.058 Uiso calc 1 . .
H H47C -0.377136 0.229136 0.216733 0.058 Uiso calc 1 . .
C C48 -0.3602(6) 0.3200(3) 0.0221(3) 0.0375(10) Uani d 1 . .
H H48A -0.380558 0.372884 0.000368 0.056 Uiso calc 1 . .
H H48B -0.444536 0.286450 -0.016358 0.056 Uiso calc 1 . .
H H48C -0.249088 0.304030 0.017603 0.056 Uiso calc 1 . .
C C49 -0.0567(5) 0.3787(3) 0.3436(3) 0.0255(8) Uani d 1 . .
O O50 0.0400(4) 0.32582(18) 0.3384(2) 0.0306(7) Uani d 1 . .
O O51 -0.0141(3) 0.43815(18) 0.39377(18) 0.0275(6) Uani d 1 . .
O O52 -0.3762(4) 0.57403(18) 0.3994(2) 0.0296(6) Uani d 1 . .
C C58 0.0637(5) 0.6684(3) 0.5806(3) 0.0275(9) Uani d 1 . .
H H58 0.077112 0.714775 0.614874 0.033 Uiso calc 1 . .
N N59 0.1840(5) 0.6146(2) 0.5812(2) 0.0269(7) Uani d 1 . .
H H59 0.292(4) 0.613(3) 0.613(3) 0.033(13) Uiso d 1 . .
C C60 0.1134(5) 0.5586(3) 0.5240(3) 0.0256(9) Uani d 1 . .
H H60 0.170091 0.513940 0.512245 0.031 Uiso calc 1 . .
N N61 -0.0447(4) 0.5731(2) 0.4861(2) 0.0254(7) Uani d 1 . .
C C62 -0.0784(5) 0.6427(2) 0.5217(3) 0.0268(9) Uani d 1 . .
H H62 -0.183019 0.668219 0.507303 0.032 Uiso calc 1 . .
Cu Cu2 0.75324(7) 0.44616(3) 0.60625(4) 0.02372(15) Uani d 1 . .
C C3 1.4299(5) 0.3972(2) 0.7467(3) 0.0254(8) Uani d 1 . .
C C4 1.3185(5) 0.4517(3) 0.7593(3) 0.0246(8) Uani d 1 . .
H H4 1.357625 0.492203 0.801558 0.029 Uiso calc 1 . .
C C5 1.1485(5) 0.4500(3) 0.7123(2) 0.0248(8) Uani d 1 . .
C C6 1.0894(5) 0.3893(3) 0.6476(3) 0.0251(8) Uani d 1 . .
C C7 1.2091(6) 0.3346(3) 0.6350(3) 0.0309(10) Uani d 1 . .
H H7 1.173286 0.294233 0.591985 0.037 Uiso calc 1 . .
C C8 1.3723(5) 0.3377(3) 0.6818(3) 0.0272(9) Uani d 1 . .
H H8 1.447968 0.299988 0.671126 0.033 Uiso calc 1 . .
N N9 1.5951(4) 0.4054(2) 0.8008(2) 0.0263(7) Uani d 1 . .
N N10 1.6950(5) 0.3548(2) 0.7891(2) 0.0288(8) Uani d 1 . .
C C11 1.8613(5) 0.3639(3) 0.8464(3) 0.0270(9) Uani d 1 . .
C C12 1.9794(6) 0.3131(3) 0.8308(3) 0.0316(9) Uani d 1 . .
H H12 1.947320 0.274106 0.785450 0.038 Uiso calc 1 . .
C C13 2.1446(6) 0.3187(3) 0.8810(3) 0.0355(10) Uani d 1 . .
H H13 2.225310 0.283677 0.870132 0.043 Uiso calc 1 . .
C C14 2.1912(6) 0.3757(3) 0.9470(3) 0.0363(10) Uani d 1 . .
H H14 2.304408 0.380317 0.980622 0.044 Uiso calc 1 . .
C C15 2.0729(6) 0.4261(3) 0.9641(3) 0.0337(10) Uani d 1 . .
H H15 2.105191 0.464577 1.010017 0.040 Uiso calc 1 . .
C C16 1.9072(6) 0.4205(3) 0.9143(3) 0.0298(9) Uani d 1 . .
H H16 1.826070 0.454794 0.926238 0.036 Uiso calc 1 . .
C C17 1.0411(5) 0.5061(3) 0.7364(3) 0.0245(8) Uani d 1 . .
H H17 1.090490 0.541958 0.783152 0.029 Uiso calc 1 . .
N N18 0.8835(4) 0.5123(2) 0.7004(2) 0.0234(7) Uani d 1 . .
C C19 0.7810(5) 0.5666(3) 0.7377(3) 0.0261(8) Uani d 1 . .
H H19 0.767695 0.543882 0.796933 0.031 Uiso calc 1 . .
C C20 0.8504(5) 0.6468(3) 0.7612(3) 0.0302(9) Uani d 1 . .
H H20A 0.811339 0.680367 0.706561 0.036 Uiso calc 1 . .
H H20B 0.973736 0.644989 0.775757 0.036 Uiso calc 1 . .
C C21 0.7961(5) 0.6811(3) 0.8440(3) 0.0310(9) Uani d 1 . .
H H21 0.680032 0.663487 0.841133 0.037 Uiso calc 1 . .
C C22 0.9113(7) 0.6542(3) 0.9365(4) 0.0460(12) Uani d 1 . .
H H22A 0.917061 0.598207 0.937339 0.069 Uiso calc 1 . .
H H22B 0.866785 0.671948 0.987867 0.069 Uiso calc 1 . .
H H22C 1.023295 0.675310 0.943143 0.069 Uiso calc 1 . .
C C23 0.7960(7) 0.7675(3) 0.8392(3) 0.0414(11) Uani d 1 . .
H H23A 0.907688 0.785571 0.838557 0.062 Uiso calc 1 . .
H H23B 0.764470 0.788535 0.893309 0.062 Uiso calc 1 . .
H H23C 0.715705 0.784349 0.782637 0.062 Uiso calc 1 . .
C C24 0.6064(5) 0.5679(2) 0.6714(3) 0.0250(8) Uani d 1 . .
O O25 0.5075(4) 0.61784(18) 0.6821(2) 0.0320(7) Uani d 1 . .
O O26 0.5709(3) 0.51539(19) 0.61010(18) 0.0275(6) Uani d 1 . .
O O27 0.9361(4) 0.38167(19) 0.60141(19) 0.0292(6) Uani d 1 . .
N N53 0.6027(4) 0.3813(2) 0.5165(2) 0.0253(7) Uani d 1 . .
C C54 0.6325(5) 0.3094(3) 0.4859(3) 0.0265(8) Uani d 1 . .
H H54 0.736973 0.283759 0.501157 0.032 Uiso calc 1 . .
C C55 0.4897(5) 0.2811(2) 0.4306(3) 0.0281(9) Uani d 1 . .
H H55 0.475091 0.232852 0.400418 0.034 Uiso calc 1 . .
N N56 0.3702(5) 0.3362(2) 0.4271(2) 0.0271(7) Uani d 1 . .
H H56 0.273(7) 0.327(3) 0.399(3) 0.029(13) Uiso d 1 . .
C C57 0.4412(5) 0.3947(2) 0.4791(3) 0.0252(9) Uani d 1 . .
H H57 0.384538 0.440053 0.488501 0.030 Uiso calc 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 0.0283(3) 0.0198(3) 0.0230(3) -0.0007(2) 0.0036(2) -0.0022(2)
C28 0.028(2) 0.024(2) 0.030(2) -0.0025(16) 0.0081(16) 0.0033(17)
C29 0.035(2) 0.021(2) 0.035(2) -0.0015(17) 0.0105(18) -0.0019(18)
C30 0.033(2) 0.025(2) 0.032(2) -0.0001(17) 0.0075(17) -0.0051(18)
C31 0.031(2) 0.019(2) 0.027(2) -0.0028(16) 0.0081(16) -0.0007(17)
C32 0.028(2) 0.020(2) 0.0268(18) -0.0020(17) 0.0079(14) 0.0003(18)
C33 0.030(2) 0.022(2) 0.0280(19) -0.0023(18) 0.0063(15) -0.0010(19)
N34 0.0283(19) 0.024(2) 0.0307(18) -0.0008(14) 0.0064(14) 0.0017(15)
N35 0.0285(19) 0.025(2) 0.0348(19) -0.0011(14) 0.0077(14) 0.0010(15)
C36 0.032(2) 0.023(2) 0.030(2) -0.0003(17) 0.0052(17) 0.0080(17)
C37 0.044(3) 0.025(3) 0.035(2) 0.0008(19) 0.0055(19) 0.0044(19)
C38 0.051(3) 0.033(3) 0.043(3) -0.003(2) -0.007(2) 0.005(2)
C39 0.036(3) 0.040(3) 0.056(3) -0.003(2) -0.001(2) 0.021(2)
C40 0.032(2) 0.036(3) 0.054(3) 0.006(2) 0.011(2) 0.018(2)
C41 0.037(2) 0.025(3) 0.041(2) 0.0006(18) 0.0128(19) 0.0062(19)
C42 0.030(2) 0.020(2) 0.0267(19) -0.0036(18) 0.0076(15) -0.0041(18)
N43 0.0304(18) 0.0182(18) 0.0227(15) 0.0020(14) 0.0084(12) 0.0034(14)
C44 0.030(2) 0.018(2) 0.0283(19) -0.0014(15) 0.0078(16) -0.0037(16)
C45 0.032(2) 0.022(2) 0.0273(19) -0.0021(16) 0.0096(16) 0.0014(16)
C46 0.0242(19) 0.035(3) 0.028(2) 0.0006(17) 0.0024(16) -0.0039(18)
C47 0.052(3) 0.029(3) 0.037(2) -0.013(2) 0.013(2) -0.007(2)
C48 0.038(2) 0.044(3) 0.030(2) 0.006(2) 0.0079(18) -0.005(2)
C49 0.033(2) 0.019(2) 0.0254(19) -0.0032(16) 0.0078(16) 0.0009(16)
O50 0.0301(16) 0.0206(17) 0.0385(16) 0.0001(12) 0.0038(12) -0.0048(12)
O51 0.0324(15) 0.0223(16) 0.0256(13) -0.0002(12) 0.0032(11) -0.0026(12)
O52 0.0295(16) 0.0252(17) 0.0314(15) -0.0021(12) 0.0028(12) -0.0071(13)
C58 0.032(2) 0.018(2) 0.033(2) 0.0000(16) 0.0088(17) -0.0022(17)
N59 0.032(2) 0.0188(19) 0.0282(17) -0.0022(13) 0.0035(14) -0.0036(14)
C60 0.032(2) 0.019(2) 0.025(2) 0.0006(16) 0.0031(15) 0.0000(16)
N61 0.034(2) 0.0180(19) 0.0237(17) 0.0032(14) 0.0055(14) -0.0014(14)
C62 0.031(2) 0.019(2) 0.031(2) 0.0020(16) 0.0073(16) -0.0005(17)
Cu2 0.0282(3) 0.0192(3) 0.0224(3) -0.0023(2) 0.0037(2) -0.0022(2)
C3 0.031(2) 0.022(2) 0.0226(18) -0.0042(16) 0.0069(15) -0.0006(16)
C4 0.030(2) 0.019(2) 0.0238(17) -0.0030(16) 0.0048(14) -0.0002(17)
C5 0.032(2) 0.018(2) 0.0250(18) -0.0022(18) 0.0086(15) 0.0018(18)
C6 0.030(2) 0.023(2) 0.0230(18) -0.0038(16) 0.0086(16) -0.0009(16)
C7 0.037(2) 0.024(2) 0.033(2) -0.0052(17) 0.0121(18) -0.0094(19)
C8 0.031(2) 0.022(2) 0.030(2) 0.0006(16) 0.0097(17) -0.0011(17)
N9 0.0297(19) 0.021(2) 0.0275(17) -0.0009(14) 0.0059(14) 0.0007(14)
N10 0.0318(19) 0.027(2) 0.0283(17) -0.0014(14) 0.0084(14) 0.0008(14)
C11 0.028(2) 0.024(2) 0.029(2) -0.0013(16) 0.0084(16) 0.0049(16)
C12 0.039(3) 0.024(2) 0.034(2) 0.0017(18) 0.0130(19) 0.0059(18)
C13 0.036(2) 0.032(3) 0.040(2) 0.0053(19) 0.0131(19) 0.013(2)
C14 0.032(2) 0.040(3) 0.034(2) -0.0010(19) 0.0029(18) 0.011(2)
C15 0.037(2) 0.032(3) 0.029(2) -0.0026(17) 0.0025(17) 0.0039(17)
C16 0.037(2) 0.024(2) 0.029(2) 0.0017(16) 0.0081(17) 0.0026(16)
C17 0.030(2) 0.019(2) 0.0239(17) -0.0032(17) 0.0058(14) -0.0015(17)
N18 0.0284(18) 0.0168(17) 0.0251(15) -0.0022(14) 0.0068(12) 0.0008(15)
C19 0.030(2) 0.022(2) 0.0255(19) 0.0018(16) 0.0057(16) -0.0034(16)
C20 0.031(2) 0.023(2) 0.036(2) -0.0009(16) 0.0084(17) -0.0004(17)
C21 0.032(2) 0.032(3) 0.031(2) -0.0044(18) 0.0100(17) -0.0040(18)
C22 0.051(3) 0.035(3) 0.049(3) 0.002(2) 0.007(2) -0.002(2)
C23 0.049(3) 0.033(3) 0.044(3) 0.000(2) 0.015(2) -0.006(2)
C24 0.027(2) 0.020(2) 0.028(2) -0.0031(16) 0.0071(16) -0.0013(17)
O25 0.0311(16) 0.0235(17) 0.0374(16) 0.0013(12) 0.0012(12) -0.0070(13)
O26 0.0329(15) 0.0216(16) 0.0252(13) -0.0017(12) 0.0022(11) -0.0062(12)
O27 0.0297(16) 0.0278(17) 0.0283(14) -0.0035(12) 0.0041(12) -0.0081(13)
N53 0.0316(19) 0.0198(19) 0.0232(16) -0.0015(14) 0.0042(13) -0.0008(14)
C54 0.031(2) 0.019(2) 0.027(2) 0.0013(16) 0.0044(16) -0.0008(16)
C55 0.037(2) 0.015(2) 0.029(2) -0.0010(16) 0.0027(17) -0.0024(16)
N56 0.0264(19) 0.024(2) 0.0283(18) -0.0017(14) 0.0019(14) -0.0024(14)
C57 0.031(2) 0.019(2) 0.0237(19) -0.0007(16) 0.0038(16) -0.0017(16)
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.1872
-1 0 1 0.1327
0 1 0 0.0255
0 -1 0 0.0248
0 0 -1 0.0209
0 0 1 0.0131
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
N43 Cu1 O51 . . 84.61(13) ?
N43 Cu1 N61 . . 175.37(15) ?
O52 Cu1 N43 . . 94.16(13) ?
O52 Cu1 O51 . . 177.38(14) ?
O52 Cu1 N61 . . 90.35(13) ?
N61 Cu1 O51 . . 90.84(13) ?
C33 C28 C29 . . 119.0(4) ?
C33 C28 N34 . . 116.9(4) ?
N34 C28 C29 . . 124.1(4) ?
C28 C29 H29 . . 120.2 ?
C30 C29 C28 . . 119.6(4) ?
C30 C29 H29 . . 120.2 ?
C29 C30 H30 . . 118.8 ?
C29 C30 C31 . . 122.5(4) ?
C31 C30 H30 . . 118.8 ?
C30 C31 C32 . . 117.5(4) ?
O52 C31 C30 . . 118.5(4) ?
O52 C31 C32 . . 124.0(4) ?
C31 C32 C42 . . 123.1(4) ?
C33 C32 C31 . . 118.7(4) ?
C33 C32 C42 . . 118.2(4) ?
C28 C33 C32 . . 122.8(4) ?
C28 C33 H33 . . 118.6 ?
C32 C33 H33 . . 118.6 ?
N35 N34 C28 . . 114.7(4) ?
N34 N35 C36 . . 114.6(4) ?
C37 C36 N35 . . 123.8(4) ?
C41 C36 N35 . . 116.5(4) ?
C41 C36 C37 . . 119.7(4) ?
C36 C37 H37 . . 120.6 ?
C38 C37 C36 . . 118.9(5) ?
C38 C37 H37 . . 120.6 ?
C37 C38 H38 . . 119.5 ?
C39 C38 C37 . . 121.0(5) ?
C39 C38 H38 . . 119.5 ?
C38 C39 H39 . . 119.8 ?
C38 C39 C40 . . 120.5(5) ?
C40 C39 H39 . . 119.8 ?
C39 C40 H40 . . 120.4 ?
C39 C40 C41 . . 119.2(5) ?
C41 C40 H40 . . 120.4 ?
C36 C41 H41 . . 119.6 ?
C40 C41 C36 . . 120.7(5) ?
C40 C41 H41 . . 119.6 ?
C32 C42 H42 . . 117.0 ?
N43 C42 C32 . . 126.0(4) ?
N43 C42 H42 . . 117.0 ?
C42 N43 Cu1 . . 124.9(3) ?
C42 N43 C44 . . 121.8(4) ?
C44 N43 Cu1 . . 113.2(2) ?
N43 C44 H44 . . 108.2 ?
N43 C44 C45 . . 113.6(3) ?
N43 C44 C49 . . 108.7(3) ?
C45 C44 H44 . . 108.2 ?
C49 C44 H44 . . 108.2 ?
C49 C44 C45 . . 109.9(3) ?
C44 C45 H45A . . 108.0 ?
C44 C45 H45B . . 108.0 ?
H45A C45 H45B . . 107.3 ?
C46 C45 C44 . . 117.1(3) ?
C46 C45 H45A . . 108.0 ?
C46 C45 H45B . . 108.0 ?
C45 C46 H46 . . 108.2 ?
C45 C46 C48 . . 109.3(4) ?
C47 C46 C45 . . 112.1(3) ?
C47 C46 H46 . . 108.2 ?
C47 C46 C48 . . 110.6(4) ?
C48 C46 H46 . . 108.2 ?
C46 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
C46 C47 H47C . . 109.5 ?
H47A C47 H47B . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C46 C48 H48A . . 109.5 ?
C46 C48 H48B . . 109.5 ?
C46 C48 H48C . . 109.5 ?
H48A C48 H48B . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
O50 C49 C44 . . 117.9(4) ?
O50 C49 O51 . . 123.8(4) ?
O51 C49 C44 . . 118.3(4) ?
C49 O51 Cu1 . . 115.1(3) ?
C31 O52 Cu1 . . 127.7(3) ?
N59 C58 H58 . . 126.6 ?
C62 C58 H58 . . 126.6 ?
C62 C58 N59 . . 106.8(4) ?
C58 N59 H59 . . 130(4) ?
C60 N59 C58 . . 107.4(4) ?
C60 N59 H59 . . 122(4) ?
N59 C60 H60 . . 124.3 ?
N61 C60 N59 . . 111.3(4) ?
N61 C60 H60 . . 124.3 ?
C60 N61 Cu1 . . 125.7(3) ?
C60 N61 C62 . . 106.2(3) ?
C62 N61 Cu1 . . 128.2(3) ?
C58 C62 N61 . . 108.3(4) ?
C58 C62 H62 . . 125.8 ?
N61 C62 H62 . . 125.8 ?
N18 Cu2 O26 . . 84.40(13) ?
N18 Cu2 N53 . . 174.23(14) ?
O26 Cu2 N53 . . 90.83(14) ?
O27 Cu2 N18 . . 94.44(14) ?
O27 Cu2 O26 . . 177.84(14) ?
O27 Cu2 N53 . . 90.43(14) ?
C4 C3 C8 . . 118.6(4) ?
C4 C3 N9 . . 116.2(4) ?
N9 C3 C8 . . 125.2(4) ?
C3 C4 H4 . . 118.6 ?
C3 C4 C5 . . 122.8(4) ?
C5 C4 H4 . . 118.6 ?
C4 C5 C6 . . 118.7(4) ?
C4 C5 C17 . . 117.9(4) ?
C17 C5 C6 . . 123.2(4) ?
C7 C6 C5 . . 117.0(4) ?
O27 C6 C5 . . 124.1(4) ?
O27 C6 C7 . . 118.9(4) ?
C6 C7 H7 . . 118.6 ?
C8 C7 C6 . . 122.8(4) ?
C8 C7 H7 . . 118.6 ?
C3 C8 H8 . . 120.0 ?
C7 C8 C3 . . 120.1(4) ?
C7 C8 H8 . . 120.0 ?
N10 N9 C3 . . 115.4(4) ?
N9 N10 C11 . . 114.1(4) ?
C12 C11 N10 . . 116.2(4) ?
C12 C11 C16 . . 120.0(4) ?
C16 C11 N10 . . 123.7(4) ?
C11 C12 H12 . . 119.8 ?
C11 C12 C13 . . 120.4(4) ?
C13 C12 H12 . . 119.8 ?
C12 C13 H13 . . 120.2 ?
C14 C13 C12 . . 119.7(4) ?
C14 C13 H13 . . 120.2 ?
C13 C14 H14 . . 119.9 ?
C13 C14 C15 . . 120.2(4) ?
C15 C14 H14 . . 119.9 ?
C14 C15 H15 . . 119.8 ?
C14 C15 C16 . . 120.3(4) ?
C16 C15 H15 . . 119.8 ?
C11 C16 H16 . . 120.3 ?
C15 C16 C11 . . 119.3(4) ?
C15 C16 H16 . . 120.3 ?
C5 C17 H17 . . 117.2 ?
N18 C17 C5 . . 125.6(4) ?
N18 C17 H17 . . 117.2 ?
C17 N18 Cu2 . . 125.4(3) ?
C17 N18 C19 . . 121.2(4) ?
C19 N18 Cu2 . . 113.0(2) ?
N18 C19 H19 . . 106.3 ?
N18 C19 C20 . . 117.4(3) ?
N18 C19 C24 . . 107.8(3) ?
C20 C19 H19 . . 106.3 ?
C20 C19 C24 . . 112.0(4) ?
C24 C19 H19 . . 106.3 ?
C19 C20 H20A . . 109.2 ?
C19 C20 H20B . . 109.2 ?
C19 C20 C21 . . 112.0(3) ?
H20A C20 H20B . . 107.9 ?
C21 C20 H20A . . 109.2 ?
C21 C20 H20B . . 109.2 ?
C20 C21 H21 . . 108.5 ?
C20 C21 C22 . . 111.1(4) ?
C22 C21 H21 . . 108.5 ?
C23 C21 C20 . . 110.4(4) ?
C23 C21 H21 . . 108.5 ?
C23 C21 C22 . . 109.9(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 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O25 C24 C19 . . 118.5(4) ?
O25 C24 O26 . . 124.0(4) ?
O26 C24 C19 . . 117.5(4) ?
C24 O26 Cu2 . . 115.2(3) ?
C6 O27 Cu2 . . 127.1(3) ?
C54 N53 Cu2 . . 128.3(3) ?
C57 N53 Cu2 . . 125.9(3) ?
C57 N53 C54 . . 105.4(3) ?
N53 C54 H54 . . 125.3 ?
C55 C54 N53 . . 109.4(4) ?
C55 C54 H54 . . 125.3 ?
C54 C55 H55 . . 126.9 ?
C54 C55 N56 . . 106.2(4) ?
N56 C55 H55 . . 126.9 ?
C55 N56 H56 . . 119(4) ?
C57 N56 C55 . . 108.0(4) ?
C57 N56 H56 . . 133(4) ?
N53 C57 H57 . . 124.5 ?
N56 C57 N53 . . 111.1(4) ?
N56 C57 H57 . . 124.5 ?
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 N43 . 1.936(4) ?
Cu1 O51 . 1.948(3) ?
Cu1 O52 . 1.896(3) ?
Cu1 N61 . 1.948(4) ?
C28 C29 . 1.418(6) ?
C28 C33 . 1.370(6) ?
C28 N34 . 1.415(5) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.370(6) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.423(6) ?
C31 C32 . 1.426(6) ?
C31 O52 . 1.292(5) ?
C32 C33 . 1.405(6) ?
C32 C42 . 1.430(6) ?
C33 H33 . 0.9500 ?
N34 N35 . 1.259(5) ?
N35 C36 . 1.421(6) ?
C36 C37 . 1.401(7) ?
C36 C41 . 1.390(7) ?
C37 H37 . 0.9500 ?
C37 C38 . 1.387(7) ?
C38 H38 . 0.9500 ?
C38 C39 . 1.377(8) ?
C39 H39 . 0.9500 ?
C39 C40 . 1.383(8) ?
C40 H40 . 0.9500 ?
C40 C41 . 1.388(7) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C42 N43 . 1.285(5) ?
N43 C44 . 1.474(5) ?
C44 H44 . 1.0000 ?
C44 C45 . 1.545(5) ?
C44 C49 . 1.522(6) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C45 C46 . 1.520(6) ?
C46 H46 . 1.0000 ?
C46 C47 . 1.518(7) ?
C46 C48 . 1.527(6) ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 O50 . 1.239(5) ?
C49 O51 . 1.277(5) ?
C58 H58 . 0.9500 ?
C58 N59 . 1.368(6) ?
C58 C62 . 1.357(6) ?
N59 H59 . 0.90(3) ?
N59 C60 . 1.334(6) ?
C60 H60 . 0.9500 ?
C60 N61 . 1.315(5) ?
N61 C62 . 1.385(6) ?
C62 H62 . 0.9500 ?
Cu2 N18 . 1.928(4) ?
Cu2 O26 . 1.948(3) ?
Cu2 O27 . 1.904(3) ?
Cu2 N53 . 1.949(4) ?
C3 C4 . 1.371(6) ?
C3 C8 . 1.421(6) ?
C3 N9 . 1.411(5) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.408(6) ?
C5 C6 . 1.435(6) ?
C5 C17 . 1.430(6) ?
C6 C7 . 1.424(6) ?
C6 O27 . 1.291(5) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.359(6) ?
C8 H8 . 0.9500 ?
N9 N10 . 1.253(5) ?
N10 C11 . 1.436(6) ?
C11 C12 . 1.383(6) ?
C11 C16 . 1.400(6) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.390(7) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.386(7) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.388(7) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.391(6) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C17 N18 . 1.286(5) ?
N18 C19 . 1.471(5) ?
C19 H19 . 1.0000 ?
C19 C20 . 1.524(6) ?
C19 C24 . 1.535(6) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C20 C21 . 1.538(6) ?
C21 H21 . 1.0000 ?
C21 C22 . 1.543(7) ?
C21 C23 . 1.512(7) ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 O25 . 1.234(5) ?
C24 O26 . 1.277(5) ?
N53 C54 . 1.380(6) ?
N53 C57 . 1.334(5) ?
C54 H54 . 0.9500 ?
C54 C55 . 1.355(6) ?
C55 H55 . 0.9500 ?
C55 N56 . 1.372(6) ?
N56 H56 . 0.82(5) ?
N56 C57 . 1.328(6) ?
C57 H57 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N56 H56 O50 1_555 ? ? 0.83(5) 1.92(6) 2.730(5) 169(5) yes
N59 H59 O25 1_555 . . 0.90(4) 1.83(4) 2.726(5) 175(3) yes
C55 H55 O25 . . 2_646 0.95 2.38 3.316(5) 168 yes
C58 H58 O50 . . 2_556 0.95 2.35 3.208(6) 150 yes
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 N43 C44 C45 . . . . -120.7(3) ?
Cu1 N43 C44 C49 . . . . 1.9(4) ?
Cu1 N61 C62 C58 . . . . -178.2(3) ?
C28 C29 C30 C31 . . . . 0.3(7) ?
C28 N34 N35 C36 . . . . 178.3(3) ?
C29 C28 C33 C32 . . . . -1.3(6) ?
C29 C28 N34 N35 . . . . -2.7(6) ?
C29 C30 C31 C32 . . . . -2.1(6) ?
C29 C30 C31 O52 . . . . 177.9(4) ?
C30 C31 C32 C33 . . . . 2.1(6) ?
C30 C31 C32 C42 . . . . -179.0(4) ?
C30 C31 O52 Cu1 . . . . -179.3(3) ?
C31 C32 C33 C28 . . . . -0.5(6) ?
C31 C32 C42 N43 . . . . -3.1(7) ?
C32 C31 O52 Cu1 . . . . 0.6(6) ?
C32 C42 N43 Cu1 . . . . 3.1(6) ?
C32 C42 N43 C44 . . . . 178.9(4) ?
C33 C28 C29 C30 . . . . 1.4(6) ?
C33 C28 N34 N35 . . . . 178.4(4) ?
C33 C32 C42 N43 . . . . 175.8(4) ?
N34 C28 C29 C30 . . . . -177.5(4) ?
N34 C28 C33 C32 . . . . 177.7(4) ?
N34 N35 C36 C37 . . . . -13.1(6) ?
N34 N35 C36 C41 . . . . 167.9(4) ?
N35 C36 C37 C38 . . . . 178.9(4) ?
N35 C36 C41 C40 . . . . -179.5(4) ?
C36 C37 C38 C39 . . . . 1.3(8) ?
C37 C36 C41 C40 . . . . 1.5(7) ?
C37 C38 C39 C40 . . . . 0.4(8) ?
C38 C39 C40 C41 . . . . -1.1(7) ?
C39 C40 C41 C36 . . . . 0.2(7) ?
C41 C36 C37 C38 . . . . -2.2(7) ?
C42 C32 C33 C28 . . . . -179.4(4) ?
C42 N43 C44 C45 . . . . 63.1(5) ?
C42 N43 C44 C49 . . . . -174.3(3) ?
N43 Cu1 O52 C31 . . . . -0.5(4) ?
N43 C44 C45 C46 . . . . -94.6(4) ?
N43 C44 C49 O50 . . . . 176.3(3) ?
N43 C44 C49 O51 . . . . -4.5(5) ?
C44 C45 C46 C47 . . . . -60.6(5) ?
C44 C45 C46 C48 . . . . 176.4(4) ?
C44 C49 O51 Cu1 . . . . 5.0(4) ?
C45 C44 C49 O50 . . . . -58.9(5) ?
C45 C44 C49 O51 . . . . 120.3(4) ?
C49 C44 C45 C46 . . . . 143.4(4) ?
O50 C49 O51 Cu1 . . . . -175.9(3) ?
O52 C31 C32 C33 . . . . -177.9(4) ?
O52 C31 C32 C42 . . . . 1.0(7) ?
C58 N59 C60 N61 . . . . 0.4(5) ?
N59 C58 C62 N61 . . . . -0.1(5) ?
N59 C60 N61 Cu1 . . . . 178.1(3) ?
N59 C60 N61 C62 . . . . -0.5(5) ?
C60 N61 C62 C58 . . . . 0.3(5) ?
N61 Cu1 O52 C31 . . . . -179.5(4) ?
C62 C58 N59 C60 . . . . -0.2(5) ?
Cu2 N18 C19 C20 . . . . -142.7(3) ?
Cu2 N18 C19 C24 . . . . -15.1(4) ?
Cu2 N53 C54 C55 . . . . 173.8(3) ?
Cu2 N53 C57 N56 . . . . -174.2(3) ?
C3 C4 C5 C6 . . . . -0.7(6) ?
C3 C4 C5 C17 . . . . 175.0(4) ?
C3 N9 N10 C11 . . . . -178.8(3) ?
C4 C3 C8 C7 . . . . -1.3(6) ?
C4 C3 N9 N10 . . . . 179.3(4) ?
C4 C5 C6 C7 . . . . -0.5(6) ?
C4 C5 C6 O27 . . . . 179.3(4) ?
C4 C5 C17 N18 . . . . -179.8(4) ?
C5 C6 C7 C8 . . . . 0.8(6) ?
C5 C6 O27 Cu2 . . . . -0.1(6) ?
C5 C17 N18 Cu2 . . . . 1.1(6) ?
C5 C17 N18 C19 . . . . 172.9(4) ?
C6 C5 C17 N18 . . . . -4.4(6) ?
C6 C7 C8 C3 . . . . 0.1(7) ?
C7 C6 O27 Cu2 . . . . 179.6(3) ?
C8 C3 C4 C5 . . . . 1.6(6) ?
C8 C3 N9 N10 . . . . -0.6(6) ?
N9 C3 C4 C5 . . . . -178.3(4) ?
N9 C3 C8 C7 . . . . 178.6(4) ?
N9 N10 C11 C12 . . . . -174.9(4) ?
N9 N10 C11 C16 . . . . 4.5(6) ?
N10 C11 C12 C13 . . . . 178.2(4) ?
N10 C11 C16 C15 . . . . -177.9(4) ?
C11 C12 C13 C14 . . . . -0.1(6) ?
C12 C11 C16 C15 . . . . 1.4(6) ?
C12 C13 C14 C15 . . . . 1.2(7) ?
C13 C14 C15 C16 . . . . -0.9(7) ?
C14 C15 C16 C11 . . . . -0.4(7) ?
C16 C11 C12 C13 . . . . -1.2(6) ?
C17 C5 C6 C7 . . . . -175.9(4) ?
C17 C5 C6 O27 . . . . 3.9(6) ?
C17 N18 C19 C20 . . . . 44.5(5) ?
C17 N18 C19 C24 . . . . 172.1(4) ?
N18 C19 C20 C21 . . . . -147.5(4) ?
N18 C19 C24 O25 . . . . -169.4(4) ?
N18 C19 C24 O26 . . . . 12.6(5) ?
C19 C20 C21 C22 . . . . 83.6(5) ?
C19 C20 C21 C23 . . . . -154.3(4) ?
C19 C24 O26 Cu2 . . . . -4.1(5) ?
C20 C19 C24 O25 . . . . -38.7(5) ?
C20 C19 C24 O26 . . . . 143.3(4) ?
C24 C19 C20 C21 . . . . 86.9(4) ?
O25 C24 O26 Cu2 . . . . 178.0(3) ?
O27 C6 C7 C8 . . . . -179.0(4) ?
N53 C54 C55 N56 . . . . 0.0(5) ?
C54 N53 C57 N56 . . . . -0.5(5) ?
C54 C55 N56 C57 . . . . -0.3(5) ?
C55 N56 C57 N53 . . . . 0.5(5) ?
C57 N53 C54 C55 . . . . 0.3(5) ?