#------------------------------------------------------------------------------
#$Date: 2022-01-07 00:39:19 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/25/2022510.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_2022510
loop_
_publ_author_name
'Liu, Yan'
'Zhang, Hong-Tao'
_publ_section_title
;
A new two-dimensional folding sheet-like coordination polymer assembled
from cadmium(II) and (S)-2-(benzylamino)succinic acid: synthesis,
structure and properties
;
_journal_coeditor_code YP3220
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 770
_journal_page_last 776
_journal_paper_doi 10.1107/S2053229621011578
_journal_volume 77
_journal_year 2021
_chemical_absolute_configuration syn
_chemical_formula_iupac '[Cd (C11 H11 N O4) (H2 O1)2], H2 O'
_chemical_formula_moiety 'C11 H15 Cd N O6, H2 O'
_chemical_formula_sum 'C11 H17 Cd N O7'
_chemical_formula_weight 387.65
_chemical_name_systematic
'Poly[[diaqua[\m~3~-(S)-2-(benzylamino)succinato-\k^4^N,O^1^:O^1'^:O^4^]cadmium(II)] monohydrate]'
_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 geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 95.025(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.8737(9)
_cell_length_b 8.3842(13)
_cell_length_c 13.788(2)
_cell_measurement_reflns_used 2906
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 27.40
_cell_measurement_theta_min 2.85
_cell_volume 676.40(18)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type 'Bruker APEXII CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0341
_diffrn_reflns_av_unetI/netI 0.0553
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 5888
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.610
_diffrn_reflns_theta_min 1.483
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 1.645
_exptl_absorpt_correction_T_max 0.9077
_exptl_absorpt_correction_T_min 0.7649
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.903
_exptl_crystal_description stick
_exptl_crystal_F_000 388
_exptl_crystal_size_max 0.19
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.492
_refine_diff_density_min -0.729
_refine_ls_abs_structure_details
;
Flack x determined using 1034 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.02(3)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.941
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 181
_refine_ls_number_reflns 2952
_refine_ls_number_restraints 163
_refine_ls_restrained_S_all 0.942
_refine_ls_R_factor_all 0.0378
_refine_ls_R_factor_gt 0.0303
_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^)+(0.0280P)^2^+0.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0609
_refine_ls_wR_factor_ref 0.0642
_reflns_number_gt 2618
_reflns_number_total 2952
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yp3220sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 676.39(18)
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 2022510
_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 0.854
_shelx_estimated_absorpt_t_max 0.906
_shelx_hkl_file
;
-1 0 0 4010.07 112.19
-1 0 0 4145.96 111.18
-1 0 0 3990.42 111.12
-2 0 0 4092.24 116.22
-2 0 0 4289.71 116.31
-2 0 0 4128.79 119.61
-3 0 0 555.69 22.29
-3 0 0 512.42 21.88
-3 0 0 531.44 25.96
-4 0 0 25.92 8.87
-4 0 0 19.25 6.68
4 0 0 22.83 7.38
-5 0 0 21.20 10.33
-6 0 0 51.29 14.28
-7 0 0 32.81 15.28
0 -1 0 -5.99 1.65
0 -1 0 -5.04 1.42
0 1 0 -6.04 2.00
-1 -1 0 362.77 14.52
1 -1 0 339.30 14.09
-1 -1 0 336.76 12.35
-1 -1 0 330.01 14.32
-2 -1 0 3142.15 91.52
-2 1 0 3131.44 87.20
2 -1 0 3322.13 91.81
-2 -1 0 3179.68 93.40
-2 -1 0 3158.04 88.74
-2 1 0 2996.14 92.60
-3 1 0 883.96 28.73
3 -1 0 857.59 32.60
-3 -1 0 861.81 35.38
-3 1 0 800.50 34.46
-3 -1 0 846.63 32.77
-3 -1 0 869.41 29.95
4 -1 0 508.99 25.31
-4 -1 0 525.42 29.50
-4 -1 0 558.49 23.85
-4 1 0 527.39 29.42
-5 -1 0 718.86 39.15
-5 1 0 737.25 39.92
-5 -1 0 759.26 35.14
-6 1 0 457.36 33.60
-6 -1 0 414.36 32.22
-7 -1 0 229.51 27.41
-7 1 0 193.65 27.79
0 -2 0 4811.39 134.05
0 -2 0 4922.69 133.23
0 2 0 4772.04 135.43
-1 -2 0 3426.64 100.03
1 -2 0 3512.20 100.51
-1 -2 0 3533.58 98.20
1 -2 0 3478.76 96.17
-1 -2 0 3537.35 100.74
-2 -2 0 1724.79 57.36
-2 -2 0 1783.34 53.53
-2 2 0 1857.73 58.75
2 -2 0 1798.09 57.45
-3 2 0 1155.44 45.83
-3 -2 0 1221.72 46.26
-3 -2 0 1261.82 39.86
-3 -2 0 1170.22 44.34
3 -2 0 1253.72 44.28
4 -2 0 298.99 20.54
-4 -2 0 330.39 23.39
-4 -2 0 324.22 21.76
-4 2 0 365.35 24.04
5 -2 0 375.98 23.90
-5 2 0 331.10 26.05
-5 -2 0 316.52 25.82
-5 -2 0 325.89 23.51
-6 2 0 46.27 14.70
-6 -2 0 49.51 14.51
-7 2 0 18.24 13.23
-7 -2 0 10.32 12.47
0 -3 0 3.21 3.62
0 3 0 7.96 6.73
0 -3 0 -3.66 3.72
-1 -3 0 386.37 18.37
-1 -3 0 303.59 15.69
1 -3 0 380.91 14.23
1 -3 0 404.96 18.88
-2 -3 0 288.73 17.54
-2 3 0 250.13 18.75
-2 -3 0 314.59 15.31
2 -3 0 310.77 18.10
-2 -3 0 333.78 19.14
-3 -3 0 540.52 22.25
-3 3 0 544.56 28.81
3 -3 0 514.40 26.12
-3 -3 0 477.65 26.57
-3 -3 0 487.32 26.50
-4 3 0 788.29 38.77
-4 -3 0 803.75 37.46
-4 -3 0 761.27 38.09
4 -3 0 736.96 35.63
-5 3 0 578.20 35.44
5 -3 0 568.15 31.85
-5 -3 0 589.03 33.80
-5 -3 0 640.79 36.84
-6 -3 0 486.62 33.05
-6 -3 0 571.50 37.97
-6 3 0 533.58 37.36
-7 3 0 185.70 28.30
-7 -3 0 232.87 27.48
0 -4 0 2695.37 80.36
0 -4 0 2664.07 82.49
1 -4 0 3644.38 110.79
1 4 0 3722.90 112.16
1 -4 0 3683.12 104.61
-1 -4 0 3695.49 110.27
-1 -4 0 3746.48 108.89
-2 -4 0 1244.05 47.44
-2 -4 0 1288.54 43.08
2 -4 0 1195.11 46.01
-2 -4 0 1186.35 46.35
2 -4 0 1224.31 36.67
-2 4 0 1231.42 48.60
-3 -4 0 570.78 24.64
3 -4 0 544.98 28.97
-3 4 0 500.04 30.29
-3 -4 0 542.89 29.16
-3 -4 0 535.33 29.78
-4 4 0 309.91 25.98
-4 -4 0 336.50 25.38
4 -4 0 343.51 23.67
-4 -4 0 341.61 24.78
-5 4 0 157.11 21.54
-5 -4 0 159.22 21.34
5 -4 0 141.47 19.01
-5 -4 0 153.21 20.31
-6 4 0 0.35 11.49
-6 -4 0 17.59 11.44
-6 -4 0 5.84 10.19
-7 -4 0 18.99 12.81
-7 4 0 24.48 15.39
0 -5 0 -7.00 4.56
0 -5 0 -3.57 4.05
0 5 0 9.09 9.44
-1 -5 0 127.47 12.79
1 -5 0 111.95 13.58
-1 5 0 147.33 18.49
-1 -5 0 133.77 13.32
1 5 0 122.06 16.06
1 -5 0 134.75 10.57
-2 5 0 413.75 27.94
-2 -5 0 373.08 23.30
2 5 0 440.30 26.84
-2 -5 0 408.97 21.89
2 -5 0 407.40 24.52
-3 -5 0 409.76 26.73
-3 -5 0 438.52 27.97
-3 5 0 404.61 28.69
3 -5 0 413.69 26.45
-4 -5 0 433.41 29.06
4 -5 0 365.61 25.88
-4 -5 0 445.33 29.91
-4 5 0 414.52 29.70
-5 -5 0 351.84 29.28
-5 5 0 405.11 31.31
5 -5 0 353.79 26.33
-5 -5 0 375.16 28.65
-6 5 0 184.99 26.58
6 -5 0 238.03 23.92
-6 -5 0 232.87 26.33
-6 -5 0 210.51 27.04
0 6 0 1468.48 58.22
0 -6 0 1395.10 53.75
0 -6 0 1363.64 50.33
-1 -6 0 711.58 33.12
1 -6 0 703.90 29.07
1 -6 0 638.69 33.66
1 6 0 764.68 39.16
-1 -6 0 684.30 32.55
-1 6 0 685.74 38.86
-2 6 0 704.62 39.96
2 6 0 699.26 39.01
2 -6 0 779.71 37.34
-2 -6 0 725.87 35.81
-3 -6 0 257.67 22.19
3 -6 0 266.16 22.84
-3 6 0 244.01 24.52
-4 -6 0 176.20 20.42
-4 -6 0 180.42 23.71
4 -6 0 180.20 19.59
-4 6 0 185.01 21.93
-5 -6 0 33.00 12.94
5 -6 0 61.89 14.80
-5 6 0 69.16 17.02
-5 -6 0 59.16 16.24
-6 -6 0 33.01 14.93
-6 -6 0 64.37 17.20
6 -6 0 30.58 13.99
-6 6 0 23.91 15.48
0 7 0 -12.62 12.32
0 -7 0 4.32 6.52
0 -7 0 6.83 8.89
1 -7 0 154.03 18.62
-1 -7 0 152.13 16.52
-1 -7 0 146.58 16.96
-1 7 0 119.12 22.20
1 7 0 121.76 20.55
-2 -7 0 412.67 25.95
-2 7 0 427.42 32.73
2 7 0 406.17 31.50
2 -7 0 392.31 27.49
-2 -7 0 389.91 26.33
-3 7 0 248.96 25.72
3 -7 0 238.77 22.38
3 7 0 232.50 24.53
-3 -7 0 243.18 22.06
4 -7 0 206.78 22.08
-4 7 0 213.59 24.79
4 7 0 242.99 25.88
-4 -7 0 242.73 24.23
-5 -7 0 162.82 24.20
-5 -7 0 157.32 25.11
5 -7 0 155.23 23.36
-5 7 0 165.52 25.68
0 8 0 504.64 37.95
0 -8 0 626.36 35.05
0 -8 0 608.64 31.60
-1 -8 0 893.64 42.66
1 8 0 851.78 47.64
-1 -8 0 879.99 43.34
1 -8 0 922.52 45.51
-1 8 0 885.97 50.58
-2 -8 0 310.65 24.91
2 -8 0 362.14 27.95
2 8 0 320.30 29.91
-2 8 0 335.26 33.16
-2 -8 0 349.56 26.73
-3 -8 0 198.90 21.38
3 8 0 196.19 26.39
3 -8 0 161.46 22.82
-3 8 0 175.23 25.75
4 -8 0 72.00 16.93
4 8 0 98.65 20.97
-4 -8 0 55.15 15.16
-4 8 0 54.90 18.24
-5 -8 0 -2.00 9.74
5 8 0 35.96 16.37
-5 8 0 19.08 16.30
5 -8 0 23.57 13.33
0 9 0 23.37 17.14
0 -9 0 -0.19 8.91
1 9 0 -0.89 13.46
-1 -9 0 15.19 11.48
-1 9 0 19.94 17.11
1 -9 0 24.30 12.11
-1 -9 0 20.24 9.78
-2 9 0 128.42 25.98
-2 -9 0 90.34 16.83
2 -9 0 82.54 18.14
2 9 0 99.38 21.93
3 9 0 138.78 25.52
3 -9 0 157.39 23.55
-3 9 0 144.53 25.26
-3 -9 0 169.61 24.08
-4 -9 0 117.28 21.80
4 9 0 168.79 27.33
-4 9 0 79.54 21.33
4 -9 0 108.96 21.14
0 -10 0 234.13 25.90
0 10 0 120.14 27.39
-1 -10 0 174.25 24.33
1 -10 0 138.24 22.75
-1 10 0 170.67 29.89
-1 -10 0 186.00 21.45
1 10 0 176.37 29.68
2 10 0 139.36 27.63
2 -10 0 134.36 23.76
-2 -10 0 178.23 24.63
-2 10 0 217.53 32.55
-3 -10 0 138.30 23.17
3 10 0 196.61 32.26
-3 10 0 198.64 31.53
3 -10 0 158.80 25.06
-7 0 1 31.57 14.40
-6 0 1 592.20 37.25
-5 0 1 687.52 36.80
-4 0 1 529.43 24.82
-4 0 1 616.33 27.39
-4 0 1 584.84 30.32
-3 0 1 2153.79 70.65
-3 0 1 2204.85 66.07
-2 0 1 809.25 29.48
-2 0 1 817.37 26.77
-2 0 1 775.15 27.64
-1 0 1 1422.80 40.91
-1 0 1 1324.78 40.78
-1 0 1 1412.24 40.13
0 0 -1 4854.23 133.35
-1 0 -1 2857.99 83.06
1 0 1 3028.15 81.76
-2 0 -1 1971.46 63.16
2 0 1 2048.53 58.96
-2 0 -1 2071.61 60.31
-3 0 -1 53.58 9.69
3 0 1 64.14 7.81
-3 0 -1 54.28 7.70
-4 0 -1 31.63 7.71
-4 0 -1 45.14 10.44
4 0 1 25.68 7.00
-5 0 -1 288.92 24.55
-6 0 -1 271.81 25.54
-7 0 -1 42.47 15.68
-7 1 1 139.70 23.76
-7 -1 1 109.00 21.31
-6 -1 1 173.45 20.86
-6 1 1 175.92 23.71
5 -1 -1 117.71 15.33
-5 1 1 88.78 16.07
-5 -1 1 81.44 15.51
-5 -1 1 96.14 13.88
-4 -1 1 82.46 10.82
-4 1 1 73.43 12.48
-4 -1 1 71.97 12.33
4 -1 -1 76.50 11.86
-3 -1 1 114.43 10.87
-3 -1 1 125.54 10.14
-3 1 1 127.51 8.33
-3 1 1 132.11 12.39
-3 -1 1 99.57 11.41
3 -1 -1 135.04 12.38
-2 -1 1 191.88 12.56
-2 1 1 200.78 13.13
-2 1 1 187.02 8.07
-2 -1 1 174.51 10.28
-2 -1 1 179.17 11.58
-1 -1 1 6.15 3.48
-1 -1 1 0.63 3.06
-1 1 1 1.28 4.26
1 -1 -1 -1.97 3.46
-1 -1 1 4.55 3.09
0 -1 -1 2082.84 59.75
0 1 1 2178.12 60.20
0 -1 -1 2150.78 59.83
0 -1 1 2087.53 60.24
0 -1 1 2119.04 59.82
0 1 -1 2118.37 60.42
1 -1 1 4917.74 135.41
-1 1 -1 4945.62 134.69
-1 -1 -1 5017.05 136.74
-1 1 -1 4872.59 136.80
-1 -1 -1 4856.75 136.00
2 -1 1 3821.60 104.42
-2 1 -1 3679.26 101.51
-2 1 -1 3499.16 106.64
-2 -1 -1 3592.04 100.68
-2 -1 -1 3700.73 105.57
-3 1 -1 3617.53 113.57
-3 -1 -1 3782.75 105.63
-3 -1 -1 3694.77 113.93
-3 1 -1 3855.89 106.50
-3 -1 -1 3726.15 110.98
3 -1 1 3841.06 109.36
-4 -1 -1 997.93 39.83
-4 -1 -1 1021.60 44.23
4 -1 1 1051.06 38.71
-4 1 -1 971.73 43.84
-5 -1 -1 817.81 37.92
-5 -1 -1 786.12 42.21
-5 1 -1 875.42 43.50
-6 1 -1 413.05 31.68
-6 -1 -1 398.19 31.71
-7 -1 -1 209.50 29.04
-7 1 -1 227.57 26.64
-7 2 1 71.35 19.09
-7 -2 1 75.87 18.05
-6 -2 1 169.14 23.16
-6 2 1 144.98 22.04
-5 2 1 670.06 37.96
-5 -2 1 722.25 38.74
-5 -2 1 681.37 34.92
5 -2 -1 697.40 34.52
-4 -2 1 1084.83 39.36
4 -2 -1 973.57 41.65
-4 -2 1 1061.95 45.16
-4 -2 1 1081.72 43.38
-4 2 1 1098.16 45.83
-3 2 1 1226.61 46.50
-3 -2 1 1252.32 42.24
-3 -2 1 1308.98 47.26
-3 -2 1 1259.98 45.76
3 -2 -1 1204.44 45.40
-2 -2 1 890.31 33.50
-2 -2 1 862.90 33.41
2 -2 -1 854.63 33.32
-2 -2 1 938.82 31.53
-2 2 1 957.23 34.38
-1 -2 1 2105.50 62.27
-1 -2 1 2116.59 63.36
1 -2 -1 2093.68 63.71
1 -2 -1 2102.03 58.74
-1 2 1 2043.10 64.60
-1 -2 1 2143.14 63.63
0 2 -1 249.11 15.77
0 -2 1 286.20 13.11
0 -2 -1 316.84 13.68
0 -2 1 306.17 14.57
0 -2 -1 292.68 13.09
-1 -2 -1 1807.42 55.29
-1 -2 -1 1836.70 55.52
-1 -2 -1 1826.16 51.82
1 -2 1 1789.92 51.18
-1 2 -1 1696.19 56.67
1 -2 1 1750.09 54.77
-2 2 -1 1006.51 38.36
-2 -2 -1 1034.65 37.62
-2 2 -1 1054.83 30.82
2 -2 1 1059.45 36.63
-2 -2 -1 988.07 37.68
-2 -2 -1 1026.07 31.80
-3 2 -1 372.95 14.44
-3 -2 -1 407.18 21.36
3 -2 1 364.16 19.91
-3 2 -1 339.20 22.01
-3 -2 -1 360.28 21.54
-3 -2 -1 379.92 15.31
-4 2 -1 44.86 12.07
-4 -2 -1 47.70 10.88
-4 -2 -1 40.59 10.67
4 -2 1 41.81 9.67
-5 -2 -1 14.34 8.60
5 -2 1 15.67 9.16
-5 -2 -1 16.80 9.25
-5 2 -1 4.41 9.06
-6 -2 -1 68.57 16.57
-6 2 -1 73.85 17.12
-7 -2 -1 72.07 19.38
-7 2 -1 61.10 18.00
-7 3 1 86.29 21.40
-7 -3 1 148.31 24.59
-6 3 1 188.92 25.44
-6 -3 1 211.93 23.60
-6 -3 1 166.42 22.13
-5 -3 1 38.36 11.98
-5 3 1 34.96 12.23
-5 -3 1 45.09 12.95
5 -3 -1 46.35 11.99
-4 -3 1 317.98 22.93
-4 -3 1 318.32 22.65
-4 3 1 336.24 24.87
4 -3 -1 339.22 23.31
3 -3 -1 216.86 16.81
-3 -3 1 228.17 14.78
-3 -3 1 214.10 17.11
-3 3 1 211.60 18.50
-3 -3 1 193.63 16.30
-2 -3 1 412.58 18.53
-2 3 1 344.72 21.25
-2 -3 1 374.57 20.47
-2 -3 1 407.88 20.79
2 -3 -1 366.66 20.48
1 -3 -1 5.64 4.79
-1 -3 1 11.12 4.81
-1 3 1 19.20 7.72
1 3 -1 8.39 6.08
-1 -3 1 9.13 4.56
1 -3 -1 9.32 3.01
0 -3 -1 2197.38 66.22
0 3 1 2181.96 68.16
0 3 -1 2123.41 68.22
0 -3 1 2121.78 65.02
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-3 -4 -13 81.00 20.41
-4 -5 13 115.90 21.60
4 -5 -13 122.84 23.99
-3 -5 13 87.06 19.34
3 -5 -13 89.65 20.06
3 5 -13 105.54 22.34
2 -5 -13 159.97 23.70
2 5 -13 149.32 25.46
-2 -5 13 144.64 23.05
1 -5 -13 498.70 34.88
-1 -5 13 435.62 34.09
1 5 -13 457.71 38.69
0 -5 -13 550.32 37.63
0 5 -13 527.15 40.47
0 -5 13 468.74 35.36
-1 5 -13 264.41 30.73
1 -5 13 267.64 26.92
-1 -5 -13 247.93 26.76
-2 5 -13 390.09 37.76
2 -5 13 433.49 33.18
-2 -5 -13 425.62 35.91
-3 -5 -13 92.43 21.43
3 -6 -13 106.77 22.37
-3 -6 13 106.37 22.33
2 6 -13 61.81 19.87
2 -6 -13 63.76 18.38
-2 -6 13 27.36 14.21
-1 -6 13 21.73 12.39
1 6 -13 13.87 16.03
0 -6 13 -3.45 8.69
0 -6 -13 5.50 11.17
0 6 -13 -12.63 13.85
-1 6 -13 -8.79 16.14
1 -6 13 7.02 11.59
-1 -6 -13 0.36 10.71
2 -6 13 11.22 13.40
-2 -6 -13 4.33 12.16
2 -7 -13 145.58 25.49
-2 -7 13 155.60 25.29
2 7 -13 143.76 27.06
-1 -7 13 276.64 29.41
1 7 -13 248.78 32.93
0 -7 -13 231.71 26.66
0 -7 13 174.82 27.69
0 7 -13 188.20 30.96
1 -7 13 346.44 32.02
-1 -7 -13 278.44 31.34
-5 0 14 108.49 22.43
-4 0 14 9.87 11.26
4 0 -14 28.54 17.61
3 0 -14 85.85 20.89
-3 0 14 59.02 15.48
-2 0 14 9.23 10.44
2 0 -14 -0.13 14.22
1 0 -14 36.73 16.11
-1 0 14 30.77 11.34
0 0 14 181.92 19.01
0 0 -14 159.20 25.68
-1 0 -14 228.68 27.31
-2 0 -14 231.44 27.67
-3 0 -14 358.63 33.06
-4 0 -14 270.91 31.78
-5 -1 14 173.76 26.81
-5 1 14 184.22 27.90
4 1 -14 175.64 27.70
-4 1 14 246.71 26.44
-4 -1 14 223.39 25.66
3 -1 -14 253.59 29.88
-3 -1 14 307.29 28.70
3 1 -14 321.76 32.34
-3 1 14 305.51 27.77
2 1 -14 296.19 30.72
2 -1 -14 317.58 30.19
-2 1 14 368.30 28.65
-2 -1 14 360.38 28.15
1 -1 -14 355.50 31.97
-1 1 14 347.65 26.42
-1 -1 14 415.68 29.35
1 1 -14 320.98 33.72
0 -1 -14 534.13 38.46
0 1 -14 455.10 36.98
0 -1 14 450.83 29.58
-1 1 -14 279.83 31.04
-1 -1 -14 228.45 28.00
-2 1 -14 75.16 20.44
-2 -1 -14 69.88 19.68
-3 -1 -14 2.81 13.76
-3 1 -14 20.58 15.06
-4 1 -14 -11.70 14.54
-4 -1 -14 -4.41 12.59
-5 -2 14 4.80 12.58
5 2 -14 20.21 19.06
-5 2 14 22.81 15.77
-4 -2 14 73.53 17.76
4 2 -14 40.26 18.67
-4 2 14 26.85 14.31
-3 -2 14 25.82 12.10
3 2 -14 38.92 17.60
3 -2 -14 24.40 15.62
-3 2 14 7.01 10.65
2 2 -14 7.97 14.87
-2 2 14 11.13 9.98
-2 -2 14 12.71 10.10
2 -2 -14 -2.33 12.54
-1 -2 14 25.49 11.06
-1 2 14 66.14 14.38
1 2 -14 43.11 17.64
1 -2 -14 47.65 16.17
0 -2 -14 37.16 16.10
0 2 -14 17.61 16.06
0 -2 14 23.06 10.96
-1 -2 -14 206.78 27.91
-1 2 -14 162.05 27.12
-2 -2 -14 156.03 24.81
-2 2 -14 103.97 22.48
-3 2 -14 277.82 31.91
-3 -2 -14 264.22 29.67
-4 -2 -14 200.65 30.39
-4 3 14 174.85 26.62
4 3 -14 142.08 26.58
-4 -3 14 199.23 27.70
-3 3 14 203.42 24.14
3 3 -14 248.17 29.28
-3 -3 14 250.65 26.47
2 -3 -14 281.35 29.17
-2 -3 14 315.07 28.52
2 3 -14 310.63 33.03
-2 3 14 339.62 28.27
-1 3 14 380.95 28.59
1 -3 -14 301.64 29.90
-1 -3 14 355.98 28.98
1 3 -14 352.60 33.45
0 -3 14 365.00 28.56
0 -3 -14 379.52 32.02
0 3 -14 364.40 36.02
1 -3 14 136.31 20.77
-1 -3 -14 144.17 22.86
-1 3 -14 153.92 27.16
-2 3 -14 46.22 19.65
-2 -3 -14 71.87 18.77
-3 -3 -14 41.62 16.91
-3 3 -14 46.49 20.09
4 4 -14 21.63 17.49
-4 -4 14 4.57 12.31
3 4 -14 35.35 17.40
-3 -4 14 11.68 11.45
-3 4 14 10.84 11.75
2 4 -14 2.02 14.58
-2 4 14 -4.50 10.34
-2 -4 14 3.04 9.36
1 4 -14 50.03 18.19
-1 -4 14 51.17 14.83
1 -4 -14 31.82 15.02
0 -4 14 130.74 20.88
0 4 -14 106.29 23.68
0 -4 -14 157.35 24.05
-1 4 -14 214.09 31.80
1 -4 14 180.78 21.73
-1 -4 -14 246.32 28.10
-2 4 -14 461.23 39.91
-2 -4 -14 444.14 36.75
-3 -4 -14 292.61 32.59
-3 -5 14 254.97 29.31
3 5 -14 270.87 32.09
3 -5 -14 217.86 29.59
-2 -5 14 160.92 24.87
2 -5 -14 198.42 27.45
2 5 -14 135.39 26.81
-1 -5 14 178.99 25.05
1 5 -14 143.07 27.87
1 -5 -14 211.17 25.20
0 -5 14 214.71 25.09
0 -5 -14 229.21 26.82
0 5 -14 193.66 29.33
-1 5 -14 120.22 25.63
-1 -5 -14 84.73 19.90
1 -5 14 133.02 22.60
-2 -5 -14 51.31 17.30
-2 5 -14 62.74 23.02
2 -6 -14 4.96 14.18
-2 -6 14 4.78 12.16
2 6 -14 14.05 16.78
-1 -6 14 3.39 11.72
1 6 -14 46.95 20.58
0 -6 14 32.17 15.52
0 -6 -14 40.83 16.37
0 6 -14 41.01 19.64
-1 -6 -14 54.03 18.64
1 -6 14 74.02 19.66
-1 6 -14 40.22 22.47
-4 0 15 16.80 12.53
4 0 -15 20.97 17.60
3 0 -15 -2.97 16.44
-3 0 15 16.78 11.02
-2 0 15 168.86 23.54
2 0 -15 220.89 30.44
1 0 -15 106.81 22.46
-1 0 15 83.70 16.74
0 0 -15 560.97 42.13
-1 0 -15 383.91 36.06
-2 0 -15 158.27 27.46
-3 0 -15 208.86 30.79
-4 -1 15 235.21 26.64
-4 1 15 180.40 27.07
4 1 -15 209.56 31.01
-3 -1 15 197.19 26.61
-3 1 15 179.42 24.93
3 -1 -15 170.46 27.17
3 1 -15 174.45 27.37
2 -1 -15 154.10 25.12
-2 -1 15 112.91 20.02
2 1 -15 97.39 22.69
-2 1 15 146.14 22.11
-1 1 15 71.76 15.59
-1 -1 15 81.17 16.87
1 -1 -15 80.19 20.11
1 1 -15 66.27 19.98
0 -1 15 9.83 9.80
0 -1 -15 21.24 15.33
0 1 -15 4.03 14.24
-1 1 -15 52.39 19.32
-1 -1 -15 29.75 16.28
-2 1 -15 -12.46 13.22
-2 -1 -15 -14.20 11.62
-3 1 -15 30.64 18.99
-3 -1 -15 18.56 15.58
-4 -2 15 -3.75 11.41
4 2 -15 -5.83 16.50
-4 2 15 0.73 11.58
-3 2 15 28.63 13.33
3 2 -15 1.96 15.15
-3 -2 15 35.97 13.24
2 -2 -15 148.07 24.69
-2 2 15 156.05 22.73
-2 -2 15 110.42 19.65
2 2 -15 93.58 22.30
1 -2 -15 155.76 24.59
-1 -2 15 163.75 23.04
1 2 -15 158.86 27.05
-1 2 15 179.28 21.28
0 2 -15 102.13 23.31
0 -2 15 196.96 20.73
0 -2 -15 134.02 23.81
-1 2 -15 175.20 28.30
-1 -2 -15 182.95 28.04
-2 2 -15 235.04 33.08
-2 -2 -15 227.36 27.86
-3 -2 -15 120.28 24.61
-3 2 -15 176.84 29.62
4 3 -15 144.29 28.30
-4 3 15 134.82 25.45
-4 -3 15 155.80 25.77
-3 -3 15 97.41 20.21
-3 3 15 129.26 21.78
3 3 -15 120.89 26.26
2 -3 -15 79.82 20.31
-2 3 15 74.15 17.78
2 3 -15 22.89 17.36
-2 -3 15 83.36 17.89
1 -3 -15 131.65 23.28
-1 -3 15 134.95 21.09
1 3 -15 94.44 23.48
0 -3 -15 141.42 24.25
0 -3 15 125.22 20.75
0 3 -15 148.25 28.14
-1 3 -15 15.99 18.38
-1 -3 -15 14.60 13.18
-2 3 -15 -15.19 15.85
-2 -3 -15 3.08 14.09
-3 -3 -15 9.00 14.88
-3 3 -15 13.51 18.17
3 4 -15 11.68 17.73
-3 4 15 32.15 15.06
-3 -4 15 11.77 11.80
2 4 -15 66.60 20.57
-2 -4 15 92.57 19.91
-2 4 15 40.55 15.34
1 -4 -15 137.78 22.57
1 4 -15 112.82 25.34
-1 -4 15 145.50 23.62
0 -4 15 198.22 23.66
0 -4 -15 204.12 28.00
0 4 -15 161.74 28.41
-1 4 -15 218.12 32.69
1 -4 15 249.12 25.62
-1 -4 -15 248.15 28.69
-2 4 -15 224.81 33.29
-2 -4 -15 214.90 31.04
2 -5 -15 92.60 21.15
-2 -5 15 95.39 21.34
2 5 -15 76.38 23.27
1 5 -15 77.13 22.61
-1 -5 15 129.63 23.30
1 -5 -15 114.83 23.22
0 5 -15 56.13 22.00
0 -5 15 41.32 15.69
0 -5 -15 30.28 16.19
-1 -5 -15 45.42 17.63
1 -5 15 18.03 14.47
-1 5 -15 49.50 22.54
-4 0 16 49.01 17.64
-3 0 16 258.27 27.40
3 0 -16 296.15 34.66
2 0 -16 126.73 24.86
-2 0 16 170.06 24.41
-1 0 16 103.14 18.66
1 0 -16 135.48 25.13
0 0 -16 302.35 32.54
-1 0 -16 307.34 33.28
-2 0 -16 84.30 23.65
-3 -1 16 121.55 22.66
3 -1 -16 115.84 24.27
3 1 -16 83.34 24.23
-3 1 16 93.92 20.24
-2 -1 16 58.91 16.93
-2 1 16 55.76 16.68
2 1 -16 71.04 22.18
2 -1 -16 38.12 18.70
1 1 -16 -5.62 14.95
-1 -1 16 -0.89 8.78
-1 1 16 6.70 9.53
1 -1 -16 21.17 16.90
0 1 -16 18.65 17.60
0 -1 -16 17.53 16.96
-1 1 -16 -3.23 16.48
-1 -1 -16 -18.60 12.04
-2 -1 -16 60.16 20.97
-2 1 -16 22.44 19.07
-3 2 16 184.67 26.70
-3 -2 16 136.79 23.92
3 2 -16 162.48 28.87
2 -2 -16 188.88 28.65
-2 2 16 153.77 23.56
2 2 -16 163.65 29.23
-2 -2 16 190.92 25.97
-1 -2 16 208.98 23.33
1 2 -16 155.28 28.53
1 -2 -16 158.03 27.21
0 2 -16 284.89 36.37
0 -2 16 248.74 25.24
0 -2 -16 251.19 29.28
-1 -2 -16 152.97 26.56
-1 2 -16 126.38 26.98
-2 2 -16 193.36 31.38
-2 -2 -16 187.16 29.21
-3 -3 16 53.70 17.26
3 3 -16 91.46 24.68
-3 3 16 85.27 19.87
-2 -3 16 14.33 12.13
2 -3 -16 -19.22 13.44
2 3 -16 -2.92 15.77
-2 3 16 14.77 13.30
-1 -3 16 -7.22 8.94
1 -3 -16 14.47 15.39
1 3 -16 -5.65 14.33
0 -3 16 14.31 11.65
0 -3 -16 -11.65 11.80
0 3 -16 -18.68 16.01
-1 3 -16 24.19 19.52
-1 -3 -16 18.40 15.53
-2 3 -16 3.93 19.31
-2 -3 -16 4.56 14.47
-2 -4 16 107.06 21.83
-2 4 16 144.54 24.71
2 4 -16 150.45 27.97
-1 -4 16 156.97 25.39
1 4 -16 158.43 29.81
1 -4 -16 143.54 24.84
0 4 -16 151.30 29.28
0 -4 -16 83.54 21.50
-1 -4 -16 204.23 30.71
-1 4 -16 118.02 28.31
-3 0 17 299.34 31.61
3 0 -17 279.25 36.80
2 0 -17 234.06 32.57
-2 0 17 193.94 26.86
1 0 -17 163.91 28.79
-1 0 17 181.81 25.41
0 0 -17 27.98 17.65
-1 0 -17 102.81 25.92
-3 1 17 16.87 13.92
2 1 -17 21.19 19.59
2 -1 -17 6.69 18.00
-2 1 17 39.82 15.39
-2 -1 17 48.29 15.43
1 1 -17 11.33 16.77
1 -1 -17 2.94 17.62
-1 -1 17 40.07 14.81
0 1 -17 111.31 26.17
0 -1 -17 119.61 25.93
-1 -1 -17 220.02 32.63
-1 1 -17 133.59 28.24
-2 -2 17 385.23 34.02
-2 2 17 387.68 33.38
2 2 -17 299.57 36.13
2 -2 -17 369.99 36.97
1 -2 -17 154.71 26.95
-1 -2 17 217.78 25.89
1 2 -17 165.28 30.12
0 2 -17 82.01 24.05
0 -2 -17 104.18 23.68
-1 2 -17 -7.38 18.33
-1 -2 -17 36.41 19.67
1 -3 -17 63.76 21.49
1 3 -17 19.17 20.28
-1 -3 17 66.96 17.91
0 3 -17 42.52 21.25
0 -3 -17 52.55 20.43
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 34844
_shelx_res_file
;
140530_0m.res created by SHELXL-2014/7
TITL 140530_0m in P2(1)
CELL 0.71073 5.8737 8.3842 13.7878 90 95.025 90
ZERR 2 0.0009 0.0013 0.0021 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H N O Cd
UNIT 22 34 2 14 2
L.S. 18
ACTA
BOND $H
FMAP 2
PLAN 50
CONF
HTAB C5 O6_$1
HTAB C2 O4_$1
HTAB C2 O7_$4
HTAB O7 O4_$7
HTAB O7 O1_$7
HTAB O7 O5_$1
HTAB O6 O2_$3
HTAB O6 O1_$6
HTAB O6 O7_$8
HTAB O5 O4_$5
HTAB O5 O3_$2
HTAB N1 O3
EQIV $8 x,y,z
EQIV $7 x,-1+y,z
EQIV $6 1+x,-1+y,z
EQIV $5 2-x,-1/2+y,2-z
EQIV $4 x,1+y,z
EQIV $3 1-x,-1/2+y,2-z
EQIV $2 1+x,y,z
EQIV $1 -1+x,y,z
eqiv $9 2-x, y-1/2, 2-z
RTAB BOND Cd1 Cd1_$1
RTAB BOND Cd1 Cd1_$9
SIMU 0.01 0.01 3.4 $C
TEMP 20
WGHT 0.028000 0.130638
FVAR 0.68412
C1 1 0.130022 1.107932 0.903129 11.00000 0.01578 0.02890 =
0.02129 -0.00053 0.00235 0.00188
C2 1 0.135571 1.091593 0.794193 11.00000 0.01987 0.02169 =
0.02091 0.00070 0.00109 -0.00013
AFIX 23
H2A 2 0.194547 1.189821 0.768913 11.00000 -1.20000
H2B 2 -0.019704 1.078222 0.765134 11.00000 -1.20000
AFIX 0
C3 1 0.280618 0.952167 0.762365 11.00000 0.01862 0.02155 =
0.01524 -0.00038 -0.00029 -0.00312
AFIX 13
H3 2 0.311479 0.972536 0.694763 11.00000 -1.20000
AFIX 0
C4 1 0.513834 0.942107 0.822690 11.00000 0.01391 0.03079 =
0.01865 -0.00160 0.00528 -0.00118
C5 1 0.010647 0.771810 0.671815 11.00000 0.02305 0.03366 =
0.01791 -0.00198 -0.00181 -0.00523
AFIX 23
H5A 2 -0.095566 0.860168 0.662292 11.00000 -1.20000
H5B 2 -0.078685 0.675953 0.679188 11.00000 -1.20000
AFIX 0
C6 1 0.136787 0.754537 0.580617 11.00000 0.03580 0.03713 =
0.02025 -0.00477 -0.00056 -0.00941
C7 1 0.335626 0.671324 0.579310 11.00000 0.04739 0.04958 =
0.03023 -0.00470 0.00838 0.00254
AFIX 43
H7 2 0.397381 0.622764 0.636303 11.00000 -1.20000
AFIX 0
C8 1 0.449015 0.656743 0.495503 11.00000 0.05507 0.06022 =
0.04212 -0.00890 0.01114 0.00330
AFIX 43
H8 2 0.584289 0.598998 0.495952 11.00000 -1.20000
AFIX 0
C9 1 0.355863 0.730214 0.411291 11.00000 0.07496 0.05822 =
0.03508 -0.00381 0.01952 -0.00104
AFIX 43
H9 2 0.427252 0.719093 0.354071 11.00000 -1.20000
AFIX 0
C10 1 0.160707 0.818783 0.410973 11.00000 0.07104 0.05466 =
0.03172 0.00581 0.00270 -0.00445
AFIX 43
H10 2 0.102027 0.869482 0.354203 11.00000 -1.20000
AFIX 0
C11 1 0.049838 0.833103 0.495554 11.00000 0.05056 0.04177 =
0.02667 0.00212 -0.00228 0.00227
AFIX 43
H11 2 -0.081803 0.894699 0.495724 11.00000 -1.20000
AFIX 0
CD1 5 0.964151 0.747116 0.904601 11.00000 0.01802 0.02181 =
0.02179 0.00030 0.00304 -0.00037
N1 3 0.155956 0.798862 0.763365 11.00000 0.01579 0.01832 =
0.01755 -0.00126 0.00248 -0.00131
AFIX 13
H1 2 0.274962 0.716874 0.763822 11.00000 -1.20000
AFIX 0
O1 4 0.126693 1.244766 0.938982 11.00000 0.03768 0.02078 =
0.02427 0.00205 0.00808 -0.00691
O2 4 0.128851 0.984306 0.953968 11.00000 0.03626 0.02547 =
0.01831 0.00021 0.00479 -0.00502
O3 4 0.596078 0.805731 0.841252 11.00000 0.01773 0.03216 =
0.03788 0.00254 0.00163 0.00536
O4 4 0.607826 1.071400 0.848481 11.00000 0.01854 0.03099 =
0.03663 -0.00449 -0.00234 -0.00380
O5 4 1.319899 0.623084 0.957505 11.00000 0.02679 0.03392 =
0.03054 0.01396 0.00217 0.00292
AFIX 3
H5C 2 1.426214 0.690603 0.952368 11.00000 -1.20000
H5D 2 1.311741 0.584862 1.013577 11.00000 -1.20000
AFIX 0
O6 4 0.924055 0.504046 0.827914 11.00000 0.03349 0.02481 =
0.02794 0.00185 0.00232 -0.00491
AFIX 3
H6A 2 0.780979 0.479334 0.821617 11.00000 -1.20000
H6B 2 0.932868 0.430516 0.870523 11.00000 -1.20000
AFIX 0
O7 4 0.495897 0.400939 0.816442 11.00000 0.03379 0.04032 =
0.05737 0.00519 0.01297 -0.00933
AFIX 3
H7A 2 0.406419 0.480387 0.818045 11.00000 -1.20000
H7B 2 0.477480 0.339027 0.863945 11.00000 -1.20000
AFIX 0
HKLF 4
REM 140530_0m in P2(1)
REM R1 = 0.0303 for 2618 Fo > 4sig(Fo) and 0.0378 for all 2952 data
REM 181 parameters refined using 163 restraints
END
WGHT 0.0172 0.0000
REM Highest difference peak 0.492, deepest hole -0.729, 1-sigma level 0.092
Q1 1 0.8126 0.7421 0.9248 11.00000 0.05 0.49
Q2 1 0.9669 0.6709 0.9444 11.00000 0.05 0.47
Q3 1 0.9590 0.8242 0.9462 11.00000 0.05 0.42
Q4 1 1.0974 0.7519 0.8790 11.00000 0.05 0.42
Q5 1 0.2349 0.7410 0.4151 11.00000 0.05 0.41
Q6 1 -0.0783 0.7446 0.5420 11.00000 0.05 0.37
Q7 1 0.4426 1.0431 0.8793 11.00000 0.05 0.37
Q8 1 -0.0805 1.0012 0.7574 11.00000 0.05 0.36
Q9 1 0.4283 0.4496 0.8789 11.00000 0.05 0.35
Q10 1 0.2583 0.7411 0.3392 11.00000 0.05 0.35
Q11 1 0.6461 0.8254 0.3791 11.00000 0.05 0.33
Q12 1 0.9535 0.6638 0.8479 11.00000 0.05 0.33
Q13 1 0.2073 0.8939 0.9056 11.00000 0.05 0.33
Q14 1 0.4114 0.5395 0.5461 11.00000 0.05 0.32
Q15 1 0.3945 0.7403 0.6035 11.00000 0.05 0.32
Q16 1 0.4253 0.6340 0.5398 11.00000 0.05 0.32
Q17 1 -0.0910 1.1669 0.7629 11.00000 0.05 0.31
Q18 1 0.6191 0.2548 0.7639 11.00000 0.05 0.31
Q19 1 -0.0768 0.9431 0.5061 11.00000 0.05 0.31
Q20 1 0.9365 0.8233 0.8524 11.00000 0.05 0.30
Q21 1 0.7298 0.7361 0.5131 11.00000 0.05 0.30
Q22 1 0.4509 0.7549 0.4460 11.00000 0.05 0.30
Q23 1 0.4262 0.7463 0.5172 11.00000 0.05 0.29
Q24 1 0.2621 0.8191 0.7596 11.00000 0.05 0.29
Q25 1 0.0800 1.2023 0.9020 11.00000 0.05 0.29
Q26 1 0.2399 1.2592 0.9355 11.00000 0.05 0.29
Q27 1 0.1100 0.7458 0.8192 11.00000 0.05 0.29
Q28 1 0.6120 0.7434 0.7434 11.00000 0.05 0.28
Q29 1 1.5976 0.7384 0.9208 11.00000 0.05 0.28
Q30 1 0.1069 0.8255 0.2358 11.00000 0.05 0.28
Q31 1 0.4165 0.8450 0.5426 11.00000 0.05 0.28
Q32 1 0.3966 0.9025 0.4736 11.00000 0.05 0.27
Q33 1 -0.0014 0.8319 0.5031 11.00000 0.05 0.27
Q34 1 0.5849 0.5270 0.4953 11.00000 0.05 0.27
Q35 1 0.6184 0.7456 0.5788 11.00000 0.05 0.27
Q36 1 -0.1163 1.0712 0.4575 11.00000 0.05 0.27
Q37 1 1.0830 0.4113 0.8429 11.00000 0.05 0.27
Q38 1 0.5374 0.7976 0.8000 11.00000 0.05 0.27
Q39 1 0.0070 1.0439 0.5220 11.00000 0.05 0.27
Q40 1 0.4426 0.4202 0.8032 11.00000 0.05 0.27
Q41 1 0.0831 1.0975 0.8469 11.00000 0.05 0.26
Q42 1 1.2138 0.6046 0.9023 11.00000 0.05 0.26
Q43 1 0.6049 0.2412 0.8291 11.00000 0.05 0.26
Q44 1 0.3916 0.6617 0.4608 11.00000 0.05 0.26
Q45 1 0.0680 0.8074 0.4250 11.00000 0.05 0.26
Q46 1 0.4228 0.6926 0.4551 11.00000 0.05 0.26
Q47 1 0.5092 0.8306 0.8762 11.00000 0.05 0.26
Q48 1 0.7609 0.6367 0.8409 11.00000 0.05 0.26
Q49 1 0.6863 0.7085 0.8144 11.00000 0.05 0.25
Q50 1 0.4282 1.0000 0.6208 11.00000 0.05 0.25
;
_shelx_res_checksum 25780
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
C C1 0.1300(10) 1.1079(7) 0.9031(5) 0.0219(13) Uani d 1 . .
C C2 0.1356(10) 1.0916(7) 0.7942(4) 0.0209(12) Uani d 1 . .
H H2A 0.1945 1.1898 0.7689 0.025 Uiso calc 1 . .
H H2B -0.0197 1.0782 0.7651 0.025 Uiso calc 1 . .
C C3 0.2806(10) 0.9522(7) 0.7624(4) 0.0186(11) Uani d 1 . .
H H3 0.3115 0.9725 0.6948 0.022 Uiso calc 1 . .
C C4 0.5138(10) 0.9421(8) 0.8227(4) 0.0209(12) Uani d 1 . .
C C5 0.0106(10) 0.7718(9) 0.6718(4) 0.0251(16) Uani d 1 . .
H H5A -0.0956 0.8602 0.6623 0.030 Uiso calc 1 . .
H H5B -0.0787 0.6760 0.6792 0.030 Uiso calc 1 . .
C C6 0.1368(10) 0.7545(16) 0.5806(4) 0.0312(12) Uani d 1 . .
C C7 0.3356(14) 0.6713(10) 0.5793(6) 0.0421(16) Uani d 1 . .
H H7 0.3974 0.6228 0.6363 0.051 Uiso calc 1 . .
C C8 0.4490(16) 0.6567(11) 0.4955(6) 0.0521(19) Uani d 1 . .
H H8 0.5843 0.5990 0.4960 0.062 Uiso calc 1 . .
C C9 0.3559(15) 0.7302(16) 0.4113(5) 0.0552(19) Uani d 1 . .
H H9 0.4273 0.7191 0.3541 0.066 Uiso calc 1 . .
C C10 0.1607(17) 0.8188(10) 0.4110(6) 0.0526(19) Uani d 1 . .
H H10 0.1020 0.8695 0.3542 0.063 Uiso calc 1 . .
C C11 0.0498(14) 0.8331(9) 0.4956(5) 0.0400(16) Uani d 1 . .
H H11 -0.0818 0.8947 0.4957 0.048 Uiso calc 1 . .
Cd Cd1 0.96415(6) 0.74712(6) 0.90460(3) 0.02046(11) Uani d 1 . .
N N1 0.1560(8) 0.7989(5) 0.7634(3) 0.0172(10) Uani d 1 . .
H H1 0.2750 0.7169 0.7638 0.021 Uiso calc 1 . .
O O1 0.1267(6) 1.2448(10) 0.9390(2) 0.0273(8) Uani d 1 . .
O O2 0.1289(8) 0.9843(5) 0.9540(3) 0.0265(10) Uani d 1 . .
O O3 0.5961(7) 0.8057(5) 0.8413(3) 0.0293(11) Uani d 1 . .
O O4 0.6078(8) 1.0714(6) 0.8485(4) 0.0290(11) Uani d 1 . .
O O5 1.3199(8) 0.6231(5) 0.9575(3) 0.0304(11) Uani d 1 . .
H H5C 1.4262 0.6906 0.9524 0.037 Uiso d 1 . .
H H5D 1.3117 0.5849 1.0136 0.037 Uiso d 1 . .
O O6 0.9241(8) 0.5040(5) 0.8279(3) 0.0288(10) Uani d 1 . .
H H6A 0.7810 0.4793 0.8216 0.035 Uiso d 1 . .
H H6B 0.9329 0.4305 0.8705 0.035 Uiso d 1 . .
O O7 0.4959(10) 0.4009(7) 0.8164(4) 0.0433(14) Uani d 1 . .
H H7A 0.4064 0.4804 0.8180 0.052 Uiso d 1 . .
H H7B 0.4775 0.3390 0.8639 0.052 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
C1 0.016(3) 0.029(3) 0.021(3) 0.002(2) 0.002(2) -0.001(3)
C2 0.020(3) 0.022(3) 0.021(3) 0.000(2) 0.001(2) 0.001(2)
C3 0.019(3) 0.022(3) 0.015(3) -0.003(2) 0.000(2) 0.000(2)
C4 0.014(3) 0.031(3) 0.019(3) -0.001(2) 0.005(2) -0.002(2)
C5 0.023(3) 0.034(4) 0.018(3) -0.005(3) -0.002(2) -0.002(3)
C6 0.036(3) 0.037(3) 0.020(2) -0.009(4) -0.001(2) -0.005(4)
C7 0.047(4) 0.050(3) 0.030(3) 0.003(3) 0.008(3) -0.005(3)
C8 0.055(4) 0.060(4) 0.042(4) 0.003(4) 0.011(4) -0.009(3)
C9 0.075(4) 0.058(5) 0.035(3) -0.001(5) 0.020(3) -0.004(4)
C10 0.071(5) 0.055(4) 0.032(4) -0.004(4) 0.003(4) 0.006(3)
C11 0.051(4) 0.042(3) 0.027(3) 0.002(3) -0.002(3) 0.002(3)
Cd1 0.01802(18) 0.02181(17) 0.02179(19) -0.0004(3) 0.00304(13) 0.0003(3)
N1 0.016(2) 0.018(2) 0.018(2) -0.0013(17) 0.0025(19) -0.0013(17)
O1 0.038(2) 0.0208(16) 0.0243(19) -0.007(5) 0.0081(16) 0.002(4)
O2 0.036(3) 0.025(2) 0.018(2) -0.0050(19) 0.005(2) 0.0002(18)
O3 0.018(2) 0.032(2) 0.038(3) 0.0054(17) 0.002(2) 0.0025(19)
O4 0.019(3) 0.031(3) 0.037(3) -0.004(2) -0.002(2) -0.004(2)
O5 0.027(3) 0.034(3) 0.031(3) 0.003(2) 0.002(2) 0.014(2)
O6 0.033(3) 0.025(2) 0.028(3) -0.005(2) 0.002(2) 0.0018(19)
O7 0.034(3) 0.040(3) 0.057(4) -0.009(3) 0.013(3) 0.005(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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 C1 O2 . . 122.5(6) ?
O1 C1 C2 . . 118.6(5) ?
O2 C1 C2 . . 118.9(5) ?
C1 C2 C3 . . 114.5(5) ?
C1 C2 H2A . . 108.6 ?
C3 C2 H2A . . 108.6 ?
C1 C2 H2B . . 108.6 ?
C3 C2 H2B . . 108.6 ?
H2A C2 H2B . . 107.6 ?
N1 C3 C2 . . 111.8(5) ?
N1 C3 C4 . . 111.4(5) ?
C2 C3 C4 . . 112.2(5) ?
N1 C3 H3 . . 107.0 ?
C2 C3 H3 . . 107.0 ?
C4 C3 H3 . . 107.0 ?
O4 C4 O3 . . 125.2(6) ?
O4 C4 C3 . . 117.0(6) ?
O3 C4 C3 . . 117.8(5) ?
N1 C5 C6 . . 115.7(5) ?
N1 C5 H5A . . 108.4 ?
C6 C5 H5A . . 108.4 ?
N1 C5 H5B . . 108.4 ?
C6 C5 H5B . . 108.4 ?
H5A C5 H5B . . 107.4 ?
C7 C6 C11 . . 118.7(6) ?
C7 C6 C5 . . 122.7(7) ?
C11 C6 C5 . . 118.6(7) ?
C6 C7 C8 . . 122.0(7) ?
C6 C7 H7 . . 119.0 ?
C8 C7 H7 . . 119.0 ?
C9 C8 C7 . . 118.4(8) ?
C9 C8 H8 . . 120.8 ?
C7 C8 H8 . . 120.8 ?
C10 C9 C8 . . 121.0(8) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C9 C10 C11 . . 119.9(8) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C10 C11 C6 . . 119.9(8) ?
C10 C11 H11 . . 120.1 ?
C6 C11 H11 . . 120.1 ?
O1 Cd1 O2 2_647 1_655 81.6(2) y
O1 Cd1 O6 2_647 . 114.0(2) ?
O2 Cd1 O6 1_655 . 158.56(15) ?
O1 Cd1 O3 2_647 . 94.07(15) y
O2 Cd1 O3 1_655 . 106.53(16) ?
O6 Cd1 O3 . . 87.70(16) ?
O1 Cd1 N1 2_647 1_655 161.88(18) ?
O2 Cd1 N1 1_655 1_655 82.33(15) y
O6 Cd1 N1 . 1_655 79.72(16) y
O3 Cd1 N1 . 1_655 98.42(16) y
O1 Cd1 O5 2_647 . 88.75(16) ?
O2 Cd1 O5 1_655 . 87.24(16) ?
O6 Cd1 O5 . . 78.83(16) y
O3 Cd1 O5 . . 166.20(16) ?
N1 Cd1 O5 1_655 . 82.23(16) y
C5 N1 C3 . . 112.0(5) ?
C5 N1 Cd1 . 1_455 113.1(3) ?
C3 N1 Cd1 . 1_455 115.9(3) ?
C5 N1 H1 . . 104.8 ?
C3 N1 H1 . . 104.8 ?
Cd1 N1 H1 1_455 . 104.8 ?
C1 O1 Cd1 . 2_657 113.4(5) ?
C1 O2 Cd1 . 1_455 125.2(4) ?
C4 O3 Cd1 . . 126.8(4) ?
Cd1 O5 H5C . . 108.3 ?
Cd1 O5 H5D . . 109.1 ?
H5C O5 H5D . . 115.5 ?
Cd1 O6 H6A . . 108.6 ?
Cd1 O6 H6B . . 109.1 ?
H6A O6 H6B . . 84.0 ?
O7 O7 H7A 1 . 0.0 ?
O7 O7 H7B 1 . 0.0 ?
H7A O7 H7B . . 109.7 ?
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
C1 O1 . 1.250(9) ?
C1 O2 . 1.252(7) ?
C1 C2 . 1.511(8) ?
C2 C3 . 1.533(8) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 N1 . 1.480(7) ?
C3 C4 . 1.541(8) ?
C3 H3 . 0.9800 ?
C4 O4 . 1.254(8) ?
C4 O3 . 1.259(7) ?
C5 N1 . 1.478(7) ?
C5 C6 . 1.521(8) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.362(11) ?
C6 C11 . 1.402(10) ?
C7 C8 . 1.389(11) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.384(12) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.365(13) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.390(11) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
Cd1 O1 2_647 2.267(3) ?
Cd1 O2 1_655 2.289(4) ?
Cd1 O6 . 2.298(4) y
Cd1 O3 . 2.312(4) y
Cd1 N1 1_655 2.374(5) y
Cd1 O5 . 2.390(4) ?
N1 Cd1 1_455 2.374(5) ?
N1 H1 . 0.9800 ?
O1 Cd1 2_657 2.267(3) y
O2 Cd1 1_455 2.289(4) y
O5 H5C . 0.8504 ?
O5 H5D . 0.8421 ?
O6 H6A . 0.8625 ?
O6 H6B . 0.8500 ?
O7 O7 1 0.000(18) ?
O7 H7A . 0.8500 ?
O7 H7B . 0.8500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C5 H5B O6 1_455 0.97 2.51 3.182(8) 126.7
C2 H2B O4 1_455 0.97 2.56 3.256(8) 128.8
C2 H2A O7 1_565 0.97 2.55 3.345(8) 139.4
O7 H7B O4 1_545 0.85 2.39 2.865(7) 116.2
O7 H7B O1 1_545 0.85 2.51 3.149(7) 132.3
O7 H7A O5 1_455 0.85 2.36 2.945(7) 126.6
O6 H6B O2 2_647 0.85 2.52 3.055(6) 121.9
O6 H6B O1 1_645 0.85 2.10 2.858(8) 147.7
O6 H6A O7 1 0.86 1.79 2.651(7) 171.7
O5 H5D O4 2_747 0.84 1.92 2.706(7) 154.4
O5 H5C O3 1_655 0.85 2.13 2.829(6) 139.0
N1 H1 O3 . 0.98 2.21 2.712(6) 110.1
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
O1 C1 C2 C3 . . . . 143.6(5) y
O2 C1 C2 C3 . . . . -36.5(8) y
C1 C2 C3 N1 . . . . 80.6(6) y
C1 C2 C3 C4 . . . . -45.4(7) y
N1 C3 C4 O4 . . . . -161.9(5) ?
C2 C3 C4 O4 . . . . -35.7(7) ?
N1 C3 C4 O3 . . . . 18.9(7) y
C2 C3 C4 O3 . . . . 145.0(6) ?
N1 C5 C6 C7 . . . . 40.6(13) ?
N1 C5 C6 C11 . . . . -136.7(8) ?
C11 C6 C7 C8 . . . . -2.7(14) ?
C5 C6 C7 C8 . . . . -179.9(8) ?
C6 C7 C8 C9 . . . . 0.3(14) ?
C7 C8 C9 C10 . . . . 1.8(16) ?
C8 C9 C10 C11 . . . . -1.5(16) ?
C9 C10 C11 C6 . . . . -1.0(14) ?
C7 C6 C11 C10 . . . . 3.0(14) ?
C5 C6 C11 C10 . . . . -179.6(8) ?
C6 C5 N1 C3 . . . . 64.1(9) ?
C6 C5 N1 Cd1 . . . 1_455 -162.6(6) ?
C2 C3 N1 C5 . . . . 85.2(6) y
C4 C3 N1 C5 . . . . -148.4(5) y
C2 C3 N1 Cd1 . . . 1_455 -46.6(6) ?
C4 C3 N1 Cd1 . . . 1_455 79.8(5) ?
O2 C1 O1 Cd1 . . . 2_657 -13.5(7) y
C2 C1 O1 Cd1 . . . 2_657 166.5(4) ?
O1 C1 O2 Cd1 . . . 1_455 148.0(4) y
C2 C1 O2 Cd1 . . . 1_455 -32.0(8) ?
O4 C4 O3 Cd1 . . . . -10.9(9) ?
C3 C4 O3 Cd1 . . . . 168.2(4) ?
_cod_database_fobs_code 2022510