#------------------------------------------------------------------------------
#$Date: 2024-12-04 03:50:06 +0100 (Wed, 04 Dec 2024) $
#$Revision: 296213 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023325.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_2023325
loop_
_publ_author_name
'Siddikova, Kyzlarkhan'
'Ziyatov, Daminbek'
'Tojiboev, Akmaljon'
'Ashurov, Jamshid'
'Kadirova, Zukhra'
'Daminova, Shahlo'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of
bis(acetylacetonato-\k2
O,O′)(2-amino-1-methyl-1H-benzimidazole-\kN 3)copper(II)
;
_journal_coeditor_code TX2089
_journal_issue 1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024011538
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Cu (C5 H7 O2)2 (C8 H9 N3)]'
_chemical_formula_moiety 'C18 H23 Cu N3 O4'
_chemical_formula_sum 'C18 H23 Cu N3 O4'
_chemical_formula_weight 408.93
_chemical_name_systematic
;
Bis(acetylacetonato-\k^2^O,O')(2-amino-1-methyl-1H-\
benzimidazole-\kN^3^)copper(II)
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 62
_space_group_name_Hall '-P 2ac 2n'
_space_group_name_H-M_alt 'P n m a'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.0322(2)
_cell_length_b 13.9740(3)
_cell_length_c 16.0004(4)
_cell_measurement_reflns_used 5665
_cell_measurement_temperature 298.00
_cell_measurement_theta_max 69.4840
_cell_measurement_theta_min 2.7680
_cell_volume 2019.51(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
olex2.refine 1.5 (Bourhis et al., 2015)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015)
;
_diffrn_ambient_temperature 298.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0663
_diffrn_reflns_av_unetI/netI 0.0304
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 19729
_diffrn_reflns_theta_full 67.6840
_diffrn_reflns_theta_max 71.49
_diffrn_reflns_theta_min 4.200
_exptl_absorpt_coefficient_mu 1.699
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.51729
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour 'clear light green'
_exptl_crystal_density_diffrn 1.345
_exptl_crystal_description block
_exptl_crystal_F_000 846.676
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.24
_exptl_crystal_size_min 0.18
_refine_diff_density_max 0.2695
_refine_diff_density_min -0.3345
_refine_ls_extinction_coef 0.00034(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref 1.0436
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 146
_refine_ls_number_reflns 2050
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.0436
_refine_ls_R_factor_all 0.0440
_refine_ls_R_factor_gt 0.0362
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.4360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1029
_refine_ls_wR_factor_ref 0.1093
_reflns_number_gt 1693
_reflns_number_total 2050
_reflns_threshold_expression I>=2\s(I)
_cod_data_source_file tx2089.cif
_cod_data_source_block I
_cod_database_code 2023325
_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 0.630
_shelx_estimated_absorpt_t_max 0.750
_shelx_hkl_file
;
0 0 1 0.05 0.06
0 0 1 0.31 0.11
0 0 1 0.07 0.14
0 0 1 0.04 0.06
0 0 -1 0.05 0.07
0 0 2 2768.13 148.30
0 0 2 2754.11 148.28
0 0 -2 2837.98 148.44
0 0 2 2886.36 148.61
0 0 2 2711.40 148.34
0 0 -3 -0.08 0.29
0 0 3 -0.05 0.20
0 0 3 -0.11 0.35
0 0 3 -0.13 0.22
0 0 -4 16.76 1.55
0 0 4 16.92 1.40
0 0 4 18.00 1.49
0 0 4 17.48 1.79
0 0 5 0.20 0.28
0 0 5 -0.11 0.30
0 0 5 0.40 0.59
0 0 6 38.42 3.36
0 0 6 45.57 3.94
0 0 6 46.39 3.91
0 0 7 0.69 0.58
0 0 7 -0.32 0.65
0 0 7 -0.31 0.72
0 0 8 219.07 14.09
0 0 8 225.99 14.83
0 0 8 248.72 15.19
0 0 9 -1.32 1.25
0 0 9 -0.46 1.09
0 0 10 72.67 6.71
0 0 10 55.02 6.00
0 0 11 0.44 0.88
0 0 11 0.99 1.17
0 0 11 0.63 0.97
0 0 11 -0.61 0.94
0 0 11 0.64 0.99
0 0 12 757.43 43.21
0 0 12 709.46 43.87
0 0 12 735.67 44.24
0 0 12 707.53 43.99
0 0 13 -0.79 1.42
0 0 13 -0.78 0.99
0 0 13 0.80 1.25
0 0 13 1.58 2.00
0 0 14 1.69 1.52
0 0 14 6.81 2.42
0 0 15 -0.62 0.96
0 0 15 -0.85 1.32
0 0 15 1.74 1.74
0 0 15 -0.83 1.48
0 0 16 -0.59 0.75
0 0 16 -0.81 1.26
0 0 16 0.84 1.50
0 0 16 0.79 1.22
0 0 17 0.69 1.24
0 0 17 -0.52 0.80
0 0 -18 -0.37 0.93
0 0 -19 -1.55 1.04
0 0 -19 1.35 0.94
0 -1 0 -0.02 0.09
0 -1 0 -0.03 0.11
0 1 0 0.02 0.06
0 1 0 0.13 0.13
0 -1 1 1577.81 83.21
0 1 -1 1604.16 83.08
0 -1 1 1513.18 83.39
0 -1 1 1487.32 83.12
0 -1 -1 1485.54 83.12
0 -1 1 1615.72 83.18
0 -1 -1 1575.82 83.38
0 1 -1 1588.62 83.22
0 -1 2 -0.06 0.22
0 -1 2 0.10 0.33
0 -1 2 -0.03 0.12
0 -1 2 0.06 0.20
0 -1 2 -0.20 0.38
0 -1 -2 0.06 0.12
0 -1 -2 0.57 0.30
0 -1 2 0.12 0.23
0 -1 2 -0.05 0.20
0 1 2 0.29 0.32
0 -1 -3 1320.56 73.07
0 -1 3 1376.03 72.70
0 -1 3 1444.88 72.71
0 1 -3 1335.90 72.70
0 -1 3 1406.91 72.71
0 1 3 1284.18 72.29
0 1 3 1428.10 72.65
0 -1 3 1293.86 72.68
0 -1 3 1349.51 73.10
0 -1 3 1411.52 73.18
0 -1 4 -0.10 0.33
0 1 4 0.09 0.26
0 -1 4 -0.11 0.42
0 -1 -4 -0.17 0.56
0 -1 4 -0.10 0.28
0 1 4 0.27 0.30
0 -1 4 0.90 0.58
0 -1 4 -0.17 0.54
0 -1 5 119.11 7.64
0 -1 -5 127.28 8.23
0 -1 5 132.45 7.61
0 -1 5 122.05 8.14
0 1 5 123.02 7.45
0 -1 5 109.85 7.48
0 -1 5 138.79 8.36
0 1 5 134.11 8.14
0 -1 -6 -0.27 0.69
0 -1 6 -0.36 0.62
0 -1 6 -0.31 0.44
0 1 6 -0.25 0.54
0 -1 6 0.28 0.61
0 -1 6 0.27 0.53
0 -1 -7 2.63 1.06
0 1 7 3.92 1.15
0 -1 7 0.65 0.58
0 -1 7 0.33 0.79
0 1 8 0.29 0.64
0 -1 8 -0.77 0.69
0 1 8 0.39 0.71
0 -1 8 -0.40 0.71
0 1 8 0.37 0.73
0 1 9 558.86 32.55
0 1 9 627.87 33.91
0 -1 9 521.60 33.22
0 1 9 559.28 33.29
0 -1 9 561.39 33.47
0 1 10 1.57 1.24
0 -1 10 0.55 1.10
0 1 10 0.55 0.98
0 -1 10 -0.54 0.83
0 1 11 203.97 14.26
0 -1 11 197.42 14.92
0 1 11 213.00 15.17
0 -1 11 186.02 14.67
0 1 11 202.75 14.79
0 -1 11 210.24 15.15
0 1 12 -0.73 1.45
0 1 12 -0.70 0.88
0 -1 12 -0.71 1.10
0 -1 12 0.72 0.92
0 -1 12 -0.72 1.59
0 1 12 -0.73 1.60
0 1 13 1.61 1.25
0 -1 13 2.38 1.42
0 1 13 1.65 1.95
0 -1 13 2.42 1.45
0 1 13 0.78 0.99
0 1 13 0.81 0.73
0 -1 14 -0.63 1.13
0 1 14 -0.85 1.32
0 -1 14 -0.84 1.30
0 1 14 0.89 1.95
0 -1 14 2.43 1.62
0 -1 15 8.25 2.33
0 -1 15 11.83 3.25
0 1 15 9.48 3.13
0 1 15 8.18 3.09
0 -1 15 10.60 3.05
0 -1 16 -0.60 1.08
0 1 16 0.82 1.04
0 1 16 3.49 2.47
0 -1 16 -0.77 1.39
0 1 16 -0.79 1.01
0 -1 17 10.59 2.42
0 1 17 18.01 3.65
0 1 17 9.31 2.94
0 1 17 18.17 3.55
0 -1 17 11.60 2.88
0 -1 -18 -0.53 1.26
0 1 18 -0.62 1.25
0 -1 18 0.42 0.76
0 1 -18 1.15 1.08
0 -1 -18 -0.35 0.87
0 1 -19 -0.78 1.15
0 -1 -19 0.75 0.95
0 -1 -19 -0.25 0.70
0 1 -19 0.28 0.72
0 -2 0 4145.64 222.66
0 2 0 4330.97 223.07
0 2 0 4535.38 222.85
0 2 0 3948.54 223.00
0 -2 0 3992.36 222.78
0 2 0 4135.93 222.61
0 -2 1 0.23 0.28
0 -2 1 0.05 0.17
0 -2 -1 0.09 0.12
0 -2 1 0.20 0.25
0 2 1 0.12 0.50
0 2 -1 0.22 0.27
0 2 1 0.15 0.30
0 2 1 0.10 0.36
0 -2 -1 0.10 0.36
0 -2 -1 -0.07 0.21
0 2 -1 0.19 0.14
0 -2 1 -0.07 0.21
0 -2 2 1076.57 56.22
0 2 -2 1050.98 56.24
0 -2 2 1037.60 56.12
0 -2 -2 1052.86 56.51
0 -2 2 1020.05 56.03
0 -2 2 1041.78 56.60
0 -2 -2 1030.74 56.04
0 -2 3 0.11 0.37
0 2 -3 0.22 0.40
0 2 3 -0.17 0.58
0 -2 -3 0.30 0.51
0 2 -3 -0.06 0.24
0 -2 -3 0.13 0.23
0 -2 3 0.52 0.49
0 -2 3 -0.26 0.24
0 -2 4 878.90 46.38
0 2 4 834.94 46.87
0 2 -4 830.03 46.34
0 -2 -4 837.42 46.77
0 -2 4 810.02 46.89
0 2 -4 864.51 45.99
0 -2 4 879.52 47.02
0 -2 5 -0.16 0.42
0 2 -5 0.32 0.53
0 -2 -5 -0.23 0.72
0 -2 5 0.26 0.56
0 -2 5 0.25 0.50
0 2 -5 0.20 0.36
0 2 5 0.13 0.33
0 -2 6 19.71 2.07
0 2 -6 17.26 2.01
0 -2 -6 20.39 2.52
0 -2 6 19.37 2.48
0 -2 6 15.92 2.34
0 -2 7 -0.22 0.60
0 -2 -7 0.33 0.89
0 2 -7 -0.44 0.66
0 -2 7 0.36 0.79
0 2 7 0.63 0.63
0 -2 7 -0.35 0.71
0 2 -8 474.80 26.69
0 2 8 463.61 27.49
0 -2 8 457.94 27.75
0 -2 8 446.98 27.69
0 2 9 -0.37 0.88
0 2 -9 0.30 0.76
0 -2 9 0.49 0.63
0 2 9 -0.45 0.81
0 -2 9 -0.48 0.61
0 2 10 121.11 9.33
0 2 -10 122.78 8.94
0 2 10 129.00 10.41
0 -2 10 122.29 10.13
0 2 10 125.46 10.01
0 -2 10 120.38 10.05
0 -2 11 0.66 0.83
0 2 11 -0.66 1.02
0 2 11 0.61 0.95
0 -2 11 -0.66 0.83
0 -2 12 148.90 12.50
0 -2 12 142.05 12.37
0 2 12 156.37 12.84
0 2 12 141.35 12.21
0 -2 12 158.51 12.56
0 -2 13 -0.80 1.24
0 -2 13 0.77 0.97
0 2 13 -0.86 2.03
0 -2 13 0.82 0.73
0 2 13 1.65 1.28
0 -2 14 21.13 3.59
0 2 14 16.44 3.81
0 -2 14 9.20 2.83
0 2 14 18.40 4.04
0 -2 14 23.29 4.22
0 -2 15 -0.64 1.15
0 2 15 -0.87 1.55
0 2 15 0.94 1.88
0 -2 15 -0.80 1.25
0 -2 16 1.81 1.33
0 2 16 3.27 1.64
0 2 16 0.90 2.12
0 -2 16 -0.76 0.96
0 2 -17 0.93 1.32
0 -2 17 0.53 0.67
0 2 17 0.71 1.69
0 -2 -17 0.65 1.75
0 2 17 -0.79 1.42
0 2 17 0.69 1.08
0 -2 17 -0.66 1.03
0 2 18 7.03 2.24
0 -2 -18 4.59 1.80
0 -2 18 6.33 1.72
0 2 -18 5.04 1.62
0 -2 -19 -0.35 0.78
0 2 19 -0.45 0.70
0 2 -19 1.72 1.03
0 -3 0 -0.12 0.39
0 -3 0 -0.07 0.27
0 3 0 0.21 0.62
0 3 0 0.15 0.81
0 3 0 0.31 0.53
0 3 0 -0.19 0.24
0 -3 0 -0.10 0.33
0 -3 1 7.33 1.01
0 -3 1 7.53 0.83
0 3 1 7.06 1.42
0 3 1 6.27 1.07
0 3 1 6.88 1.17
0 -3 1 7.00 0.93
0 3 -1 8.55 0.77
0 -3 -1 8.18 0.99
0 -3 -1 8.02 0.75
0 -3 1 8.62 0.97
0 3 2 -0.12 0.45
0 3 -2 0.62 0.50
0 3 2 1.03 0.70
0 -3 -2 0.16 0.58
0 -3 -2 -0.10 0.32
0 3 -2 0.05 0.20
0 -3 2 0.10 0.30
0 -3 2 -0.11 0.41
0 3 3 877.57 47.35
0 3 -3 879.15 46.71
0 -3 3 824.38 46.45
0 -3 -3 857.95 47.01
0 -3 -3 843.43 46.37
0 -3 3 860.91 46.38
0 -3 3 831.55 47.19
0 -3 3 880.24 46.68
0 3 -4 0.16 0.56
0 3 4 -0.25 0.68
0 -3 -4 -0.43 0.75
0 -3 4 -0.26 0.72
0 3 -4 0.65 0.33
0 -3 4 -0.10 0.24
0 -3 4 -0.16 0.46
0 3 -5 620.04 35.30
0 3 5 648.46 36.09
0 -3 -5 601.92 35.70
0 -3 5 636.83 36.20
0 -3 5 672.27 35.43
0 3 -6 -0.43 0.85
0 -3 -6 -1.48 0.80
0 -3 6 -0.35 0.70
0 -3 6 0.22 0.66
0 3 -7 346.38 21.19
0 -3 -7 365.13 21.96
0 -3 7 359.80 22.29
0 -3 7 383.46 21.38
0 -3 8 0.30 0.66
0 -3 8 -0.47 0.72
0 3 8 -0.41 0.73
0 3 -8 -0.29 0.78
0 -3 9 722.87 43.02
0 3 9 774.93 42.82
0 3 -9 710.59 41.53
0 -3 10 0.58 0.74
0 3 10 -0.55 0.49
0 -3 10 1.22 1.09
0 3 10 0.46 0.83
0 3 -10 0.38 0.90
0 -3 11 91.64 8.76
0 -3 11 76.38 8.07
0 3 11 79.20 7.62
0 3 11 97.67 8.77
0 -3 11 92.18 8.77
0 3 11 106.44 9.29
0 3 12 0.80 1.44
0 -3 12 0.57 1.03
0 -3 12 0.75 0.95
0 -3 12 0.72 0.91
0 3 12 -0.72 1.28
0 3 12 1.55 1.39
0 -3 12 -0.77 1.38
0 -3 13 82.55 8.51
0 -3 13 67.07 7.28
0 -3 13 65.05 8.03
0 3 13 78.77 8.74
0 -3 14 -0.65 1.00
0 3 14 -0.88 1.57
0 3 14 0.95 1.89
0 -3 14 -0.80 1.24
0 -3 15 1.92 1.40
0 3 15 -0.87 1.35
0 3 15 3.82 2.56
0 -3 15 1.58 1.41
0 -3 16 0.59 0.92
0 3 16 -0.81 0.72
0 -3 -16 0.73 1.61
0 3 16 0.90 1.81
0 -3 16 -0.73 1.14
0 3 -17 26.99 3.67
0 -3 17 22.61 3.48
0 3 17 25.08 4.18
0 3 17 21.40 4.26
0 -3 -17 26.65 4.37
0 -3 17 17.68 3.47
0 -3 18 -0.41 0.63
0 3 -18 -0.38 1.08
0 3 18 0.54 0.84
0 -3 -18 0.48 1.21
0 3 18 1.27 1.39
0 -3 19 4.34 1.28
0 3 19 0.88 0.97
0 -3 -19 2.25 1.12
0 3 -19 4.46 1.28
0 -3 19 2.62 0.84
0 -4 0 9973.03 525.87
0 -4 0 9894.73 526.30
0 -4 0 9835.76 525.82
0 4 0 9952.79 526.74
0 4 0 9999.00 526.18
0 4 0 9336.84 526.65
0 -4 0 9819.67 526.08
0 -4 1 -0.10 0.37
0 -4 1 0.16 0.54
0 -4 1 -0.25 0.47
0 -4 -1 0.08 0.31
0 4 -1 -0.91 0.81
0 4 1 -0.49 1.19
0 4 1 0.16 0.71
0 4 1 -0.23 0.69
0 -4 1 0.14 0.43
0 -4 -1 -0.14 0.44
0 -4 2 605.29 32.93
0 4 2 612.50 32.88
0 4 2 580.12 33.43
0 -4 2 585.16 32.69
0 -4 -2 588.97 32.71
0 -4 2 587.85 32.74
0 4 -3 1.08 0.72
0 4 3 -0.50 0.78
0 -4 -3 -0.45 0.76
0 -4 3 0.14 0.38
0 -4 -3 0.29 0.38
0 -4 3 0.17 0.53
0 4 -4 346.44 19.71
0 4 4 338.18 20.49
0 -4 -4 346.41 20.04
0 4 4 339.05 20.18
0 -4 4 329.49 20.33
0 -4 4 340.54 19.23
0 -4 4 337.90 19.60
0 4 -5 0.23 0.88
0 4 5 -0.35 0.83
0 -4 -5 0.29 0.72
0 4 5 -0.31 0.74
0 -4 5 0.35 0.70
0 -4 5 0.22 0.69
0 4 6 2868.63 155.94
0 4 -6 2766.34 154.91
0 -4 -6 2877.43 155.50
0 4 6 2969.21 155.81
0 -4 6 2892.76 156.07
0 -4 6 2885.72 154.99
0 4 -7 -0.29 0.86
0 -4 -7 0.37 0.99
0 -4 7 -0.45 0.99
0 -4 7 -0.61 1.02
0 4 -8 369.33 23.12
0 -4 -8 401.31 23.95
0 -4 8 361.96 24.23
0 -4 8 424.32 23.53
0 4 -9 -1.12 1.06
0 -4 9 0.78 0.92
0 4 9 0.54 1.27
0 -4 9 -0.58 0.90
0 4 9 -0.51 0.65
0 4 -10 1.69 1.26
0 -4 10 0.61 0.78
0 -4 10 3.08 1.56
0 -4 10 1.96 1.44
0 -4 11 -0.54 0.97
0 4 -11 -0.47 1.12
0 -4 11 -0.73 0.92
0 -4 11 0.68 0.86
0 4 11 0.56 1.01
0 4 11 2.78 1.76
0 4 11 0.75 1.16
0 -4 12 38.47 4.83
0 4 12 47.10 6.14
0 -4 12 34.23 5.27
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-10 -6 -2 3.35 1.07
-10 -6 2 2.61 0.86
-10 6 -2 3.20 1.09
-10 6 2 3.87 1.20
-10 6 -2 3.79 1.33
-10 6 2 1.90 1.14
-10 -6 -2 3.34 0.98
-10 -6 2 6.31 1.41
-10 -6 -3 11.77 1.82
-10 6 -3 11.18 1.90
-10 6 3 13.50 2.04
-10 6 -3 8.80 1.86
-10 6 3 8.90 1.85
-10 -6 3 11.16 1.81
-10 6 4 -0.28 0.36
-10 -6 -4 -0.50 0.54
-10 6 -4 0.83 0.70
-10 -6 4 0.26 0.41
-10 -6 -5 5.59 1.11
-10 6 5 1.27 0.66
-10 6 -5 2.21 0.83
-10 -6 5 4.22 1.00
-10 7 0 3.26 0.98
-10 7 0 1.01 0.81
-10 -7 0 1.54 0.72
-10 -7 0 2.60 0.85
-10 7 -1 -0.27 0.41
-10 7 1 0.54 0.54
-10 7 -1 -0.33 0.59
-10 7 1 0.66 0.84
-10 -7 1 -0.22 0.51
-10 -7 -1 0.86 0.55
-10 -7 -1 0.51 0.56
-10 -7 1 0.26 0.40
-10 7 -2 1.54 0.76
-10 7 2 -0.26 0.46
-10 -7 -2 -0.24 0.30
-10 -7 2 0.75 0.59
-10 7 -2 0.61 0.77
-10 7 2 0.92 0.73
-10 -7 3 0.23 0.42
-11 0 0 -0.33 0.73
-11 0 -1 11.50 2.09
-11 0 1 17.19 2.37
-11 1 0 0.33 0.65
-11 1 1 5.07 1.40
-11 1 -1 2.56 0.97
-11 2 0 -0.31 0.68
0 0 0 0.00 0.00
TITL exp_2835_CuAST_MAB_P_P_YAPON_M in Pnma
REM Pnma (#62 in standard setting)
CELL 1.54184 9.032184 13.973992 16.000353 90.0000 90.0000 90.0000
ZERR 9.00 0.000204 0.000327 0.000383 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z
SYMM x+1/2,-y+1/2,-z+1/2
SFAC C H N O
UNIT 99.00 90.00 9.00 9.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 46475
_shelx_res_file
;
TITL exp_2835_cuast_mab_p_p_yapon_m_a.res in Pnma
exp_2835_cuast_mab_p_p_yapon_m.res
created by SHELXL-2016/6 at 23:18:30 on 22-Oct-2024
REM Old TITL exp_2835_cuast_mab_p_p_yapon_m_a.res in Pnma
REM SHELXT solution in Pnma
REM R1 0.108, Rweak 0.003, Alpha 0.019, Orientation as input
REM Formula found by SHELXT: C19 Cu N2A O1
REM DFIX 0.86 0.01 N3A H3Ab N3A H3Aa
REM REHTAB C9A O1_$1
CELL 1.54184 9.0322 13.974 16.0004 90 90 90
ZERR 4 0.0002 0.0003 0.0004 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC C H Cu N O
DISP C 0.0192 0.0096 85.946
DISP Cu -1.9896 0.6038 5342.0648
DISP H -0 0 0.643
DISP N 0.033 0.0189 166.5106
DISP O 0.0517 0.0336 293.7353
UNIT 72 92 4 12 16
L.S. 10
PLAN 2
SIZE 0.3 0.24 0.18
TEMP 24.85
CONF
BOND $H
LIST 4
MORE -1
fmap 2
acta
REM
REM
REM
WGHT 0.062800 0.306500
EXTI 0.000348
FVAR 0.33674
CU1 3 0.584252 0.250000 0.421185 10.50000 0.04101 0.05252 =
0.04392 0.00000 0.00055 0.00000
O1 5 0.660626 0.344444 0.498678 11.00000 0.06590 0.06302 =
0.05798 -0.00738 -0.01068 0.00260
N1 4 0.347309 0.250000 0.451977 10.50000 0.03678 0.06053 =
0.04263 0.00000 0.00257 0.00000
O2 5 0.569106 0.343599 0.330811 11.00000 0.07276 0.06116 =
0.05049 0.00846 0.00097 -0.01091
N2 4 0.262403 0.250000 0.312696 10.50000 0.04327 0.16017 =
0.04216 0.00000 -0.00352 0.00000
AFIX 93
H2A 2 0.350932 0.250000 0.292910 10.50000 -1.20000
H2B 2 0.187784 0.250000 0.279310 10.50000 -1.20000
AFIX 0
C3 1 0.240609 0.250000 0.396010 10.50000 0.03601 0.06453 =
0.04713 0.00000 0.00092 0.00000
C7A 1 0.275229 0.250000 0.528726 10.50000 0.04644 0.04204 =
0.04347 0.00000 0.00330 0.00000
C8 1 -0.037815 0.250000 0.384974 10.50000 0.04080 0.13723 =
0.07043 0.00000 -0.00722 0.00000
C3A 1 0.122499 0.250000 0.515899 10.50000 0.04414 0.05560 =
0.05235 0.00000 0.00545 0.00000
C4B 1 0.685654 0.431138 0.482361 11.00000 0.07456 0.05664 =
0.08285 -0.01839 -0.00809 0.00469
C5 1 0.080635 0.250000 0.661338 10.50000 0.07063 0.11434 =
0.05450 0.00000 0.02234 0.00000
AFIX 43
H5 2 0.017475 0.250000 0.707242 10.50000 -1.20000
AFIX 0
C2B 1 0.599549 0.432238 0.336412 11.00000 0.08471 0.05930 =
0.07313 0.01277 0.01002 -0.00103
N3 4 0.102767 0.250000 0.430160 10.50000 0.03739 0.07327 =
0.04939 0.00000 -0.00180 0.00000
C3B 1 0.658744 0.475351 0.406655 11.00000 0.12863 0.04804 =
0.09543 -0.00139 -0.00871 -0.00850
AFIX 43
H3B 2 0.682585 0.539925 0.402560 11.00000 -1.20000
AFIX 0
C4 1 0.019468 0.250000 0.580694 10.50000 0.04968 0.09679 =
0.06385 0.00000 0.01166 0.00000
AFIX 43
H4 2 -0.082124 0.250000 0.571234 10.50000 -1.50000
AFIX 0
C5B 1 0.755988 0.487816 0.552692 11.00000 0.14780 0.07786 =
0.11898 -0.03860 -0.03822 0.00009
AFIX 137
H5BA 2 0.760146 0.554218 0.537488 11.00000 -1.50000
H5BB 2 0.854430 0.464517 0.562579 11.00000 -1.50000
H5BC 2 0.697939 0.480611 0.602556 11.00000 -1.50000
AFIX 0
C6 1 0.232202 0.250000 0.674663 10.50000 0.07283 0.08344 =
0.04490 0.00000 0.00507 0.00000
AFIX 43
H6 2 0.267621 0.250000 0.729239 10.50000 -1.20000
AFIX 0
C7 1 0.332105 0.250000 0.609573 10.50000 0.05537 0.06181 =
0.04774 0.00000 -0.00218 0.00000
AFIX 43
H7 2 0.433621 0.250000 0.619289 10.50000 -1.20000
AFIX 0
C1B 1 0.568442 0.489299 0.259144 11.00000 0.18652 0.08323 =
0.09203 0.03624 -0.00391 -0.01264
AFIX 137
H1BA 2 0.574813 0.556314 0.271846 11.00000 -1.50000
H1BB 2 0.470795 0.474659 0.239196 11.00000 -1.50000
H1BC 2 0.639781 0.473498 0.216864 11.00000 -1.50000
AFIX 0
H8A 2 -0.048540 0.198624 0.352851 11.00000 0.19000
H8B 2 -0.099628 0.250000 0.419968 10.50000 0.14130
HKLF 4
REM exp_2835_cuast_mab_p_p_yapon_m_a.res in Pnma
REM R1 = 0.0364 for 1693 Fo > 4sig(Fo) and 0.0441 for all 2050 data
REM 146 parameters refined using 0 restraints
END
WGHT 0.0626 0.3066
REM Highest difference peak 0.260, deepest hole -0.283, 1-sigma level 0.048
Q1 1 0.5864 0.2500 0.3646 10.50000 0.05 0.26
Q2 1 0.0697 0.2500 0.6179 10.50000 0.05 0.24
;
_shelx_res_checksum 80351
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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 0.58425(4) 0.250000 0.42118(3) 0.04582(19) Uani d 1 . .
O O1 0.66063(18) 0.34444(12) 0.49868(10) 0.0623(4) Uani d 1 . .
N N1 0.3473(2) 0.250000 0.45198(15) 0.0466(6) Uani d 1 . .
O O2 0.56911(18) 0.34360(12) 0.33081(10) 0.0615(4) Uani d 1 . .
N N2 0.2624(3) 0.250000 0.31270(17) 0.0819(10) Uani d 1 . .
H H2A 0.350932 0.250000 0.292910 0.098 Uiso calc 1 . .
H H2B 0.187784 0.250000 0.279310 0.098 Uiso calc 1 . .
C C3 0.2406(3) 0.250000 0.39601(18) 0.0492(7) Uani d 1 . .
C C7A 0.2752(3) 0.250000 0.52873(17) 0.0440(6) Uani d 1 . .
C C8 -0.0378(5) 0.250000 0.3850(3) 0.0828(14) Uani d 1 . .
C C3A 0.1225(3) 0.250000 0.5159(2) 0.0507(7) Uani d 1 . .
C C4B 0.6857(3) 0.43114(19) 0.48236(19) 0.0713(7) Uani d 1 . .
C C5 0.0806(4) 0.250000 0.6613(3) 0.0798(12) Uani d 1 . .
H H5 0.017475 0.250000 0.707242 0.096 Uiso calc 1 . .
C C2B 0.5995(3) 0.4322(2) 0.33641(19) 0.0724(7) Uani d 1 . .
N N3 0.1028(3) 0.250000 0.43016(16) 0.0534(7) Uani d 1 . .
C C3B 0.6587(4) 0.4754(2) 0.4067(2) 0.0907(10) Uani d 1 . .
H H3B 0.682585 0.539925 0.402560 0.109 Uiso calc 1 . .
C C4 0.0195(4) 0.250000 0.5807(2) 0.0701(10) Uani d 1 . .
H H4 -0.082124 0.250000 0.571234 0.105 Uiso calc 1 . .
C C5B 0.7560(5) 0.4878(3) 0.5527(2) 0.1149(14) Uani d 1 . .
H H5BA 0.760146 0.554218 0.537488 0.172 Uiso calc 1 . .
H H5BB 0.854430 0.464517 0.562579 0.172 Uiso calc 1 . .
H H5BC 0.697939 0.480611 0.602556 0.172 Uiso calc 1 . .
C C6 0.2322(4) 0.250000 0.6747(2) 0.0671(9) Uani d 1 . .
H H6 0.267621 0.250000 0.729239 0.080 Uiso calc 1 . .
C C7 0.3321(4) 0.250000 0.6096(2) 0.0550(7) Uani d 1 . .
H H7 0.433621 0.250000 0.619289 0.066 Uiso calc 1 . .
C C1B 0.5684(6) 0.4893(2) 0.2591(2) 0.1206(15) Uani d 1 . .
H H1BA 0.574813 0.556314 0.271846 0.181 Uiso calc 1 . .
H H1BB 0.470795 0.474659 0.239196 0.181 Uiso calc 1 . .
H H1BC 0.639781 0.473498 0.216864 0.181 Uiso calc 1 . .
H H8A -0.049(6) 0.199(3) 0.353(3) 0.19(2) Uiso d 1 . .
H H8B -0.100(8) 0.250000 0.420(4) 0.14(3) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0410(3) 0.0525(3) 0.0439(3) 0.000 0.00055(16) 0.000
O1 0.0659(10) 0.0630(10) 0.0580(9) 0.0026(8) -0.0107(7) -0.0074(8)
N1 0.0368(12) 0.0605(14) 0.0426(12) 0.000 0.0026(10) 0.000
O2 0.0728(11) 0.0612(10) 0.0505(9) -0.0109(7) 0.0010(7) 0.0085(7)
N2 0.0433(16) 0.160(3) 0.0422(14) 0.000 -0.0035(12) 0.000
C3 0.0360(14) 0.0645(18) 0.0471(15) 0.000 0.0009(12) 0.000
C7A 0.0464(15) 0.0420(13) 0.0435(14) 0.000 0.0033(12) 0.000
C8 0.041(2) 0.137(5) 0.070(3) 0.000 -0.0072(19) 0.000
C3A 0.0441(15) 0.0556(17) 0.0524(17) 0.000 0.0055(13) 0.000
C4B 0.0746(17) 0.0566(14) 0.0828(18) 0.0047(12) -0.0081(14) -0.0184(13)
C5 0.071(3) 0.114(3) 0.055(2) 0.000 0.0223(17) 0.000
C2B 0.0847(19) 0.0593(15) 0.0731(17) -0.0010(13) 0.0100(14) 0.0128(13)
N3 0.0374(13) 0.0733(18) 0.0494(14) 0.000 -0.0018(10) 0.000
C3B 0.129(3) 0.0480(14) 0.095(2) -0.0085(16) -0.009(2) -0.0014(14)
C4 0.050(2) 0.097(3) 0.064(2) 0.000 0.0117(15) 0.000
C5B 0.148(4) 0.078(2) 0.119(3) 0.000(2) -0.038(3) -0.039(2)
C6 0.073(2) 0.083(2) 0.0449(16) 0.000 0.0051(15) 0.000
C7 0.0554(19) 0.0618(19) 0.0477(16) 0.000 -0.0022(14) 0.000
C1B 0.187(4) 0.083(2) 0.092(3) -0.013(2) -0.004(2) 0.036(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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 -1.9896 0.6038 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 '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
O1 Cu1 O1 7_565 . 85.85(10) ?
O1 Cu1 N1 . . 101.73(7) ?
O1 Cu1 N1 7_565 . 101.73(7) ?
O1 Cu1 O2 . . 92.44(7) ?
O1 Cu1 O2 7_565 7_565 92.44(7) ?
O1 Cu1 O2 . 7_565 162.56(7) ?
O1 Cu1 O2 7_565 . 162.56(7) ?
O2 Cu1 N1 . . 95.61(7) ?
O2 Cu1 N1 7_565 . 95.61(7) ?
O2 Cu1 O2 7_565 . 84.01(10) ?
C4B O1 Cu1 . . 125.89(18) ?
C3 N1 Cu1 . . 124.14(19) ?
C3 N1 C7A . . 105.0(2) ?
C7A N1 Cu1 . . 130.90(19) ?
C2B O2 Cu1 . . 125.76(18) ?
H2A N2 H2B . . 120.0 ?
C3 N2 H2A . . 120.0 ?
C3 N2 H2B . . 120.0 ?
N1 C3 N2 . . 124.5(3) ?
N1 C3 N3 . . 113.4(3) ?
N2 C3 N3 . . 122.1(3) ?
N1 C7A C3A . . 109.5(3) ?
N1 C7A C7 . . 130.4(3) ?
C7 C7A C3A . . 120.1(3) ?
N3 C8 H8A . 7_565 112(3) ?
N3 C8 H8A . . 112(3) ?
N3 C8 H8B . . 105(5) ?
H8A C8 H8A . 7_565 108(6) ?
H8A C8 H8B . . 109(4) ?
H8B C8 H8A . 7_565 109(4) ?
N3 C3A C7A . . 105.9(2) ?
N3 C3A C4 . . 130.7(3) ?
C4 C3A C7A . . 123.5(3) ?
O1 C4B C3B . . 125.5(3) ?
O1 C4B C5B . . 115.1(3) ?
C3B C4B C5B . . 119.4(3) ?
C4 C5 H5 . . 119.0 ?
C6 C5 H5 . . 119.0 ?
C6 C5 C4 . . 122.0(3) ?
O2 C2B C3B . . 124.4(3) ?
O2 C2B C1B . . 114.8(3) ?
C3B C2B C1B . . 120.8(3) ?
C3 N3 C8 . . 126.6(3) ?
C3 N3 C3A . . 106.3(2) ?
C3A N3 C8 . . 127.1(3) ?
C4B C3B C2B . . 125.9(3) ?
C4B C3B H3B . . 117.1 ?
C2B C3B H3B . . 117.1 ?
C3A C4 C5 . . 114.9(3) ?
C3A C4 H4 . . 122.5 ?
C5 C4 H4 . . 122.5 ?
C4B C5B H5BA . . 109.5 ?
C4B C5B H5BB . . 109.5 ?
C4B C5B H5BC . . 109.5 ?
H5BA C5B H5BB . . 109.5 ?
H5BA C5B H5BC . . 109.5 ?
H5BB C5B H5BC . . 109.5 ?
C5 C6 H6 . . 119.0 ?
C7 C6 C5 . . 122.1(3) ?
C7 C6 H6 . . 119.0 ?
C7A C7 H7 . . 121.3 ?
C6 C7 C7A . . 117.4(3) ?
C6 C7 H7 . . 121.3 ?
C2B C1B H1BA . . 109.5 ?
C2B C1B H1BB . . 109.5 ?
C2B C1B H1BC . . 109.5 ?
H1BA C1B H1BB . . 109.5 ?
H1BA C1B H1BC . . 109.5 ?
H1BB C1B H1BC . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 7_565 1.9378(16) yes
Cu1 O1 . 1.9378(16) yes
Cu1 N1 . 2.196(2) yes
Cu1 O2 . 1.9546(16) yes
Cu1 O2 7_565 1.9546(16) yes
O1 C4B . 1.260(3) ?
N1 C3 . 1.316(4) ?
N1 C7A . 1.390(3) ?
O2 C2B . 1.272(3) ?
N2 H2A . 0.8600 ?
N2 H2B . 0.8600 ?
N2 C3 . 1.348(4) ?
C3 N3 . 1.360(4) ?
C7A C3A . 1.395(4) ?
C7A C7 . 1.392(4) ?
C8 N3 . 1.461(5) ?
C8 H8A . 0.89(5) ?
C8 H8A 7_565 0.89(5) ?
C8 H8B . 0.79(7) ?
C3A N3 . 1.383(4) ?
C3A C4 . 1.393(5) ?
C4B C3B . 1.381(4) ?
C4B C5B . 1.516(4) ?
C5 H5 . 0.9300 ?
C5 C4 . 1.404(6) ?
C5 C6 . 1.385(5) ?
C2B C3B . 1.383(4) ?
C2B C1B . 1.498(4) ?
C3B H3B . 0.9300 ?
C4 H4 . 0.9300 ?
C5B H5BA . 0.9600 ?
C5B H5BB . 0.9600 ?
C5B H5BC . 0.9600 ?
C6 H6 . 0.9300 ?
C6 C7 . 1.378(5) ?
C7 H7 . 0.9300 ?
C1B H1BA . 0.9600 ?
C1B H1BB . 0.9600 ?
C1B H1BC . 0.9600 ?
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
N2 H2A O2 ? ? . 0.86 2.44 3.077(3) 131 yes
N2 H2B O2 . . 4_455 0.86 2.44 3.167(3) 142 yes
C5B H5BA Cg1 . . 3_656 0.96 2.74 3.682(4) 166 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 O1 C4B C3B . . . . 2.1(4) ?
Cu1 O1 C4B C5B . . . . -175.7(2) ?
Cu1 N1 C3 N2 . . . . 0.0000(10) ?
Cu1 N1 C3 N3 . . . . 180.000000 ?
Cu1 N1 C7A C3A . . . . 180.0000(10) ?
Cu1 N1 C7A C7 . . . . 0.0000(10) ?
Cu1 O2 C2B C3B . . . . 4.8(4) ?
Cu1 O2 C2B C1B . . . . -176.0(2) ?
O1 C4B C3B C2B . . . . 0.3(6) ?
N1 C3 N3 C8 . . . . 180.0000(10) ?
N1 C3 N3 C3A . . . . 0.0000(10) ?
N1 C7A C3A N3 . . . . 0.0000(10) ?
N1 C7A C3A C4 . . . . 180.0000(10) ?
N1 C7A C7 C6 . . . . 180.0000(10) ?
O2 C2B C3B C4B . . . . -4.1(6) ?
N2 C3 N3 C8 . . . . 0.0000(10) ?
N2 C3 N3 C3A . . . . 180.0000(10) ?
C3 N1 C7A C3A . . . . 0.0000(10) ?
C3 N1 C7A C7 . . . . 180.0000(10) ?
C7A N1 C3 N2 . . . . 180.0000(10) ?
C7A N1 C3 N3 . . . . 0.0000(10) ?
C7A C3A N3 C3 . . . . 0.0000(10) ?
C7A C3A N3 C8 . . . . 180.0000(10) ?
C7A C3A C4 C5 . . . . 0.0000(10) ?
C3A C7A C7 C6 . . . . 0.0000(10) ?
C5 C6 C7 C7A . . . . 0.0000(10) ?
N3 C3A C4 C5 . . . . 180.0000(10) ?
C4 C3A N3 C3 . . . . 180.0000(10) ?
C4 C3A N3 C8 . . . . 0.0000(10) ?
C4 C5 C6 C7 . . . . 0.0000(10) ?
C5B C4B C3B C2B . . . . 178.0(4) ?
C6 C5 C4 C3A . . . . 0.0000(10) ?
C7 C7A C3A N3 . . . . 180.0000(10) ?
C7 C7A C3A C4 . . . . 0.0000(10) ?
C1B C2B C3B C4B . . . . 176.9(4) ?