#------------------------------------------------------------------------------
#$Date: 2024-09-04 05:01:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312597.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_2312597
loop_
_publ_author_name
'Zhang, Zheng'
'Zhao, Lei'
'Yu, Hai Yan'
'Zhang, Hong Tao'
_publ_section_title
;
2D coordination polymers of cadmium(II) and zinc(II) derived from
N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis,
structures, spectroscopic properties and influence of metal-ion size.
;
_journal_coeditor_code OP3031
_journal_issue 10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624008003
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Cd (C14 H6 N2 O8) (H2 O)2]'
_chemical_formula_moiety 'C14 H10 Cd N2 O10'
_chemical_formula_sum 'C14 H10 Cd N2 O10'
_chemical_formula_weight 478.64
_chemical_name_systematic
Poly[diaqua[\m~4~-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetato-\k^4^O,O':O'',O''']cadmium(II)]
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 84.255(10)
_cell_angle_beta 88.521(9)
_cell_angle_gamma 87.532(9)
_cell_formula_units_Z 1
_cell_length_a 4.9317(15)
_cell_length_b 5.441(2)
_cell_length_c 14.014(5)
_cell_measurement_reflns_used 4112
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 27.27
_cell_measurement_theta_min 2.93
_cell_volume 373.7(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0552
_diffrn_reflns_av_unetI/netI 0.0356
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 10027
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.493
_diffrn_reflns_theta_min 2.922
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 1.528
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.6855
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.127
_exptl_crystal_description block
_exptl_crystal_F_000 236
_exptl_crystal_size_max 0.128
_exptl_crystal_size_mid 0.108
_exptl_crystal_size_min 0.038
_refine_diff_density_max 0.949
_refine_diff_density_min -0.640
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.070
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 124
_refine_ls_number_reflns 1714
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.070
_refine_ls_R_factor_all 0.0319
_refine_ls_R_factor_gt 0.0301
_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^)+(0.0462P)^2^+0.0531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0734
_refine_ls_wR_factor_ref 0.0745
_reflns_number_gt 1663
_reflns_number_total 1714
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file op3031sup1.cif
_cod_data_source_block 1
_cod_original_cell_volume 373.8(2)
_cod_database_code 2312597
_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 0.828
_shelx_estimated_absorpt_t_max 0.944
_shelx_hkl_file
;
-1 0 0 928.51 31.60
-1 0 0 865.11 33.70
-1 0 0 752.82 28.60
-1 0 0 788.02 31.20
-1 0 0 817.32 27.50
-1 0 0 860.01 27.50
1 0 0 916.11 34.80
1 0 0 887.81 31.50
1 0 0 815.82 31.60
1 0 0 926.61 27.60
1 0 0 828.02 29.10
-2 0 0 1287.97 46.30
-2 0 0 1340.57 55.49
-2 0 0 1306.77 44.10
-2 0 0 1359.36 51.79
-2 0 0 1439.86 51.69
-2 0 0 1315.07 43.70
2 0 0 1340.97 51.69
2 0 0 1356.76 56.69
2 0 0 1254.17 46.10
2 0 0 1388.96 50.89
2 0 0 1272.57 42.80
-3 0 0 85.39 16.50
-3 0 0 88.39 16.60
-3 0 0 71.69 12.40
-3 0 0 76.49 10.00
-3 0 0 94.09 11.80
3 0 0 112.19 22.50
3 0 0 120.49 18.20
3 0 0 94.79 9.30
-4 0 0 59.59 17.30
-4 0 0 71.89 9.70
-4 0 0 48.60 9.40
-4 0 0 48.90 19.60
-4 0 0 74.59 15.40
4 0 0 87.29 9.30
4 0 0 68.79 7.50
4 0 0 86.59 27.20
-5 0 0 884.81 52.79
-5 0 0 848.32 29.80
-5 0 0 820.02 42.30
5 0 0 805.62 64.19
-6 0 0 -0.90 19.50
-6 0 0 28.90 14.00
6 0 0 14.70 27.30
6 -1 0 75.79 34.50
-6 1 0 47.30 24.20
-6 1 0 32.50 10.10
-6 1 0 35.30 17.30
-6 1 0 51.19 12.00
5 -1 0 700.03 36.70
5 -1 0 786.52 62.89
-5 1 0 637.04 52.69
-5 1 0 746.63 35.50
-5 1 0 672.03 36.60
-5 1 0 807.42 45.20
4 -1 0 646.04 62.99
4 -1 0 679.33 39.40
4 -1 0 653.53 32.70
-4 1 0 715.63 48.10
-4 1 0 694.13 34.70
-4 1 0 675.43 41.40
-4 1 0 713.43 36.40
3 -1 0 890.61 38.50
3 -1 0 889.11 52.29
3 -1 0 889.71 46.90
3 -1 0 897.91 38.90
3 -1 0 955.60 43.50
-3 1 0 900.11 51.79
-3 1 0 905.71 43.60
-3 1 0 950.30 48.70
-3 1 0 910.71 39.70
-3 1 0 887.31 38.90
-3 1 0 916.31 47.10
2 -1 0 2370.16 84.39
2 -1 0 2323.17 78.79
2 -1 0 2231.28 78.59
2 -1 0 2415.76 88.79
2 -1 0 2408.16 81.39
-2 1 0 2596.04 86.69
-2 1 0 2359.86 79.29
-2 1 0 2474.75 89.19
-2 1 0 2306.87 79.39
-2 1 0 2321.37 80.99
1 -1 0 707.43 31.10
1 -1 0 580.44 34.20
1 -1 0 651.43 33.30
1 -1 0 699.03 29.70
1 -1 0 653.83 29.30
-1 1 0 705.73 30.20
-1 1 0 639.34 29.30
-1 1 0 721.63 32.40
-1 1 0 732.13 32.20
0 -1 0 5869.11 182.18
0 -1 0 5948.00 179.18
0 1 0 5995.50 182.18
0 1 0 6926.61 183.28
0 1 0 5843.82 182.18
-1 -1 0 10.40 6.80
-1 -1 0 19.50 7.30
-1 -1 0 15.70 3.50
1 1 0 9.60 6.80
1 1 0 4.50 7.40
1 1 0 0.40 8.30
-2 -1 0 410.66 20.70
-2 -1 0 449.86 28.90
-2 -1 0 452.15 26.30
-2 -1 0 434.26 19.20
-2 -1 0 448.66 19.40
2 1 0 437.06 26.10
2 1 0 429.96 18.80
-3 -1 0 688.63 46.80
-3 -1 0 592.24 45.30
-3 -1 0 725.63 27.10
-3 -1 0 706.73 27.30
-3 -1 0 700.73 31.30
-3 -1 0 624.94 37.90
3 1 0 692.43 24.30
3 1 0 685.73 39.10
3 1 0 738.53 46.50
3 1 0 698.53 24.40
-4 -1 0 722.43 26.30
-4 -1 0 763.82 35.90
-4 -1 0 751.62 26.70
-4 -1 0 714.83 41.70
-4 -1 0 724.43 45.90
4 1 0 718.23 46.00
-5 -1 0 355.46 34.10
-5 -1 0 362.16 27.70
-6 -1 0 45.40 19.00
6 -2 0 120.39 38.60
-6 2 0 61.89 29.40
-6 2 0 124.19 18.30
-6 2 0 144.19 33.90
-6 2 0 86.29 18.10
5 -2 0 271.27 24.70
5 -2 0 187.28 27.80
5 -2 0 272.87 44.10
-5 2 0 220.88 36.40
-5 2 0 273.67 27.00
-5 2 0 202.18 25.30
-5 2 0 226.28 30.30
4 -2 0 1010.10 63.99
4 -2 0 818.92 48.50
4 -2 0 859.71 44.60
4 -2 0 855.71 44.50
-4 2 0 811.72 45.00
-4 2 0 745.83 82.99
-4 2 0 914.31 52.29
-4 2 0 890.91 46.60
3 -2 0 251.57 24.80
3 -2 0 272.87 31.90
3 -2 0 215.08 23.80
3 -2 0 217.38 31.00
3 -2 0 192.88 25.80
-3 2 0 254.67 30.70
-3 2 0 216.68 24.90
-3 2 0 248.18 26.40
-3 2 0 217.38 27.80
2 -2 0 377.36 31.40
2 -2 0 335.17 26.30
2 -2 0 339.97 25.60
2 -2 0 391.86 29.40
2 -2 0 344.77 28.20
-2 2 0 372.36 31.30
-2 2 0 361.46 27.40
-2 2 0 347.37 27.10
-2 2 0 346.37 29.70
1 -2 0 1596.84 63.69
1 -2 0 1628.04 62.79
1 -2 0 1718.53 63.59
1 -2 0 1716.03 61.79
-1 2 0 1612.84 62.09
-1 2 0 1624.64 62.69
-1 2 0 1605.04 64.09
-1 2 0 1583.84 62.79
0 -2 0 254.47 21.70
0 -2 0 242.38 21.30
0 -2 0 213.58 21.90
0 2 0 228.28 16.10
0 2 0 300.47 22.80
0 2 0 227.98 20.50
0 2 0 195.68 22.00
-1 -2 0 3581.14 115.29
-1 -2 0 3489.45 114.89
-1 -2 0 3391.66 114.79
1 2 0 3631.44 115.39
1 2 0 3639.14 115.09
-2 -2 0 711.53 33.00
-2 -2 0 703.13 39.50
-2 -2 0 670.43 32.30
2 2 0 704.23 38.50
2 2 0 709.53 32.20
2 2 0 709.03 32.10
-3 -2 0 862.41 34.10
-3 -2 0 790.52 49.60
-3 -2 0 893.31 37.20
-3 -2 0 881.81 37.40
3 2 0 873.31 47.80
3 2 0 844.42 35.80
-4 -2 0 583.44 26.00
-4 -2 0 499.85 30.60
-4 -2 0 515.55 30.60
-4 -2 0 525.25 26.10
4 2 0 521.75 20.10
4 2 0 625.04 42.20
4 2 0 530.75 20.00
-5 -2 0 38.60 14.00
-5 -2 0 58.09 12.50
-6 -2 0 133.39 15.70
-6 -2 0 78.69 19.70
-6 -2 0 140.99 21.20
5 -3 0 64.09 18.80
5 -3 0 103.69 36.20
5 -3 0 59.79 29.30
-5 3 0 60.29 19.10
-5 3 0 116.29 32.10
-5 3 0 62.19 18.80
-5 3 0 75.09 25.90
4 -3 0 401.76 39.90
4 -3 0 401.56 46.80
-4 3 0 460.35 45.90
-4 3 0 467.05 43.60
-4 3 0 477.25 38.40
-4 3 0 424.36 37.10
3 -3 0 791.02 56.29
3 -3 0 732.03 55.79
3 -3 0 667.73 44.70
3 -3 0 631.24 43.10
-3 3 0 712.23 46.80
-3 3 0 678.43 51.29
-3 3 0 670.43 51.39
-3 3 0 688.83 44.90
2 -3 0 519.55 41.40
2 -3 0 501.75 37.40
2 -3 0 459.55 40.70
2 -3 0 518.65 38.10
-2 3 0 481.55 37.50
-2 3 0 493.65 38.30
-2 3 0 524.75 38.10
-2 3 0 480.55 42.80
1 -3 0 1907.41 77.49
1 -3 0 1825.22 76.09
1 -3 0 1913.21 77.09
-1 3 0 1861.61 78.39
-1 3 0 1823.92 76.79
-1 3 0 1890.41 73.09
-1 3 0 1872.51 76.49
0 -3 0 115.29 20.90
0 -3 0 160.18 21.60
0 -3 0 167.08 22.50
0 3 0 131.49 20.70
0 3 0 167.88 17.70
0 3 0 146.19 20.30
0 3 0 155.98 22.40
-1 -3 0 958.10 48.00
-1 -3 0 998.90 48.60
-1 -3 0 925.51 47.10
1 3 0 1027.70 49.30
1 3 0 974.60 33.70
1 3 0 998.40 47.50
-2 -3 0 169.08 22.30
-2 -3 0 117.39 19.10
-2 -3 0 127.29 18.90
2 3 0 106.99 17.50
2 3 0 153.18 19.60
-3 -3 0 334.17 27.50
-3 -3 0 281.07 26.20
-3 -3 0 335.67 30.70
3 3 0 280.17 25.10
3 3 0 306.57 35.40
3 3 0 301.07 26.10
-4 -3 0 319.67 28.50
-4 -3 0 346.77 25.00
-4 -3 0 313.07 24.40
4 3 0 302.57 34.20
4 3 0 345.87 21.50
4 3 0 297.77 22.40
-5 -3 0 204.18 14.70
-5 -3 0 152.38 21.60
-5 -3 0 154.98 20.30
-5 -3 0 171.38 20.40
-5 -3 0 190.48 15.70
5 3 0 248.98 34.70
5 -4 0 148.99 37.70
5 -4 0 30.60 25.10
5 -4 0 67.09 23.40
-5 4 0 67.99 23.90
-5 4 0 105.59 31.20
-5 4 0 97.59 33.70
4 -4 0 8.60 21.80
4 -4 0 27.50 18.00
4 -4 0 54.19 20.20
4 -4 0 3.00 20.40
-4 4 0 52.19 22.10
-4 4 0 54.49 25.00
-4 4 0 47.40 22.70
-4 4 0 13.60 21.80
3 -4 0 351.26 37.00
3 -4 0 342.37 39.70
3 -4 0 332.77 43.70
-3 4 0 302.87 39.70
-3 4 0 312.57 36.90
-3 4 0 331.67 36.70
-3 4 0 300.87 38.10
2 -4 0 51.09 19.50
2 -4 0 48.40 20.70
2 -4 0 46.80 24.30
-2 4 0 37.20 25.20
-2 4 0 7.50 17.70
-2 4 0 30.10 20.10
-2 4 0 1.80 17.50
1 -4 0 781.12 53.69
1 -4 0 884.61 53.89
1 -4 0 831.72 59.69
-1 4 0 813.12 46.30
-1 4 0 778.72 54.99
-1 4 0 825.32 51.69
-1 4 0 820.72 52.99
0 -4 0 288.17 34.70
0 -4 0 337.27 44.10
0 -4 0 301.57 34.70
0 4 0 355.46 35.10
0 4 0 358.86 27.40
0 4 0 314.87 36.00
-1 -4 0 339.87 38.40
-1 -4 0 485.15 39.90
-1 -4 0 424.76 37.70
1 4 0 443.46 36.90
1 4 0 418.36 22.40
1 4 0 423.16 37.60
-2 -4 0 410.76 37.30
-2 -4 0 360.46 38.60
-2 -4 0 416.46 37.40
2 4 0 442.96 35.90
2 4 0 411.16 35.30
-3 -4 0 214.48 28.20
-3 -4 0 241.98 28.40
-3 -4 0 180.28 24.80
3 4 0 244.08 27.00
3 4 0 283.57 35.80
3 4 0 253.37 26.20
-4 -4 0 161.68 23.10
-4 -4 0 155.08 21.50
-4 -4 0 160.58 24.20
4 4 0 219.58 23.80
4 4 0 177.18 31.80
4 4 0 140.09 19.00
-5 -4 0 160.88 24.40
-5 -4 0 184.88 22.00
5 4 0 164.98 17.40
5 4 0 200.08 35.20
5 4 0 206.38 18.10
4 -5 0 68.69 30.20
4 -5 0 63.19 25.60
-4 5 0 29.90 24.60
-4 5 0 74.29 30.20
-4 5 0 107.39 38.00
-4 5 0 54.39 27.50
3 -5 0 128.89 28.10
3 -5 0 140.89 31.50
3 -5 0 187.28 37.30
3 -5 0 185.98 32.10
-3 5 0 226.28 37.40
-3 5 0 174.98 33.30
-3 5 0 198.78 34.10
-3 5 0 153.98 32.20
2 -5 0 146.39 30.80
2 -5 0 163.18 30.70
2 -5 0 184.48 32.40
-2 5 0 147.19 29.00
-2 5 0 157.58 31.90
-2 5 0 170.88 33.30
-2 5 0 193.28 32.20
1 -5 0 379.06 41.00
1 -5 0 325.57 39.70
-1 5 0 327.97 39.50
-1 5 0 305.77 38.20
-1 5 0 337.17 41.90
-1 5 0 315.37 34.50
0 -5 0 31.30 23.50
0 -5 0 39.00 34.30
0 -5 0 36.00 22.10
0 5 0 57.89 21.90
0 5 0 97.29 18.10
0 5 0 105.99 26.00
-1 -5 0 315.87 39.70
-1 -5 0 422.36 40.60
-1 -5 0 405.86 40.10
1 5 0 377.26 23.10
1 5 0 410.16 40.30
-2 -5 0 565.74 45.60
-2 -5 0 565.74 44.50
-2 -5 0 465.45 41.80
2 5 0 487.85 42.40
-3 -5 0 440.06 40.10
-3 -5 0 449.76 43.60
-3 -5 0 541.15 43.00
3 5 0 438.96 38.70
3 5 0 498.45 47.80
3 5 0 411.26 38.10
-4 -5 0 193.48 28.80
-4 -5 0 158.48 26.10
-4 -5 0 203.58 29.20
4 5 0 169.88 25.40
4 5 0 202.18 34.70
4 5 0 138.49 23.40
3 -6 0 49.50 27.70
3 -6 0 52.99 29.70
-3 6 0 105.19 32.10
-3 6 0 81.79 38.60
-3 6 0 44.10 26.30
-3 6 0 -17.30 25.90
2 -6 0 211.58 37.60
-2 6 0 211.58 51.49
-2 6 0 217.88 39.90
-2 6 0 194.78 33.10
1 -6 0 36.80 23.30
1 -6 0 52.29 25.40
1 -6 0 29.70 23.50
-1 6 0 41.60 24.30
-1 6 0 25.00 23.70
0 -6 0 105.09 31.10
0 -6 0 67.99 26.10
0 -6 0 63.59 25.50
0 6 0 57.29 23.80
0 6 0 58.69 17.50
0 6 0 83.29 24.80
-1 -6 0 389.76 44.80
-1 -6 0 457.75 55.29
-1 -6 0 426.66 45.70
1 6 0 403.56 43.90
-2 -6 0 351.66 42.50
-2 -6 0 331.07 41.10
2 6 0 360.76 41.20
-3 -6 0 214.18 54.09
-3 -6 0 235.68 43.40
3 6 0 186.98 29.90
3 6 0 227.88 40.40
0 -7 0 48.70 29.90
0 7 0 59.29 19.20
0 7 0 7.20 25.60
3 6 -1 34.30 22.90
3 6 -1 70.69 29.40
-3 -6 1 62.49 24.70
-3 -6 1 80.19 26.40
2 6 -1 44.10 22.50
-2 -6 1 31.20 20.60
-2 -6 1 27.40 23.90
-2 -6 1 42.00 22.10
1 6 -1 -19.50 24.90
1 6 -1 0.30 17.90
-1 -6 1 -6.50 18.50
-1 -6 1 14.40 19.70
-1 -6 1 9.10 24.80
0 6 -1 220.18 35.00
0 6 -1 188.18 35.30
0 6 -1 216.68 26.30
0 -6 1 173.58 34.70
0 -6 1 212.88 36.80
0 -6 1 188.58 33.50
-1 6 -1 194.58 50.39
-1 6 -1 132.89 32.10
-1 6 -1 183.68 34.10
1 -6 1 230.18 38.30
1 -6 1 135.69 34.90
1 -6 1 143.39 31.20
-2 6 -1 207.18 34.80
-2 6 -1 199.88 38.30
-2 6 -1 197.98 37.30
2 -6 1 181.68 38.40
2 -6 1 221.58 38.90
-3 6 -1 23.40 25.70
-3 6 -1 135.59 34.80
3 -6 1 55.69 28.80
3 -6 1 77.19 29.30
4 5 -1 151.28 33.90
4 5 -1 156.38 23.00
4 5 -1 143.29 23.10
-4 -5 1 157.38 25.70
-4 -5 1 112.59 22.80
-4 -5 1 156.78 28.20
3 5 -1 154.58 26.30
3 5 -1 179.08 27.80
3 5 -1 94.89 26.80
-3 -5 1 150.08 28.90
-3 -5 1 137.29 25.50
-3 -5 1 149.59 26.60
2 5 -1 112.09 23.70
-2 -5 1 67.59 24.50
-2 -5 1 108.49 24.50
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1 4 14 161.48 25.10
1 4 14 240.98 40.70
1 4 14 230.88 35.20
1 4 14 261.67 39.40
-2 -4 -14 108.49 37.70
-2 -4 -14 116.59 34.30
2 4 14 84.09 25.00
2 4 14 109.39 31.00
2 4 14 88.69 27.70
0 -5 -14 162.48 39.00
0 5 14 203.08 40.20
0 5 14 134.39 37.80
1 3 -15 49.70 26.40
1 3 -15 51.59 24.80
-1 -3 15 48.40 28.80
-1 -3 15 69.69 30.00
-1 -3 15 87.69 25.60
0 3 -15 224.48 37.40
0 3 -15 194.18 38.30
0 -3 15 268.37 40.60
0 -3 15 183.08 37.30
-1 3 -15 223.08 42.20
-1 3 -15 258.77 38.00
1 -3 15 284.87 46.90
1 -3 15 204.78 45.60
2 2 -15 404.16 49.40
2 2 -15 334.17 41.80
-2 -2 15 378.36 45.80
-2 -2 15 377.76 46.10
1 2 -15 200.28 35.40
1 2 -15 165.88 32.80
-1 -2 15 187.58 35.50
-1 -2 15 177.78 34.00
-1 -2 15 193.28 34.30
0 2 -15 181.38 32.10
0 2 -15 157.78 32.50
0 -2 15 159.88 32.70
0 -2 15 143.89 33.50
0 -2 15 113.89 31.00
-1 2 -15 323.47 35.70
-1 2 -15 260.27 41.60
1 -2 15 407.86 74.99
1 -2 15 303.17 45.80
-2 2 -15 106.19 32.10
-2 2 -15 75.69 20.80
2 -2 15 111.99 34.70
3 1 -15 163.28 27.10
3 1 -15 206.48 34.60
3 1 -15 268.47 46.60
-3 -1 15 198.58 30.60
-3 -1 15 228.98 32.00
-3 -1 15 204.98 37.70
-3 -1 15 232.88 42.10
2 1 -15 202.18 30.20
2 1 -15 201.68 31.00
2 1 -15 216.48 38.30
-2 -1 15 203.28 34.90
-2 -1 15 143.09 31.50
-2 -1 15 183.98 32.90
-2 -1 15 247.68 40.40
1 1 -15 327.87 42.40
1 1 -15 294.27 38.30
1 1 -15 312.47 40.50
-1 -1 15 277.87 39.70
-1 -1 15 243.08 43.50
-1 -1 15 332.47 45.00
0 1 -15 257.07 38.60
0 1 -15 177.88 33.10
0 1 -15 272.37 40.10
0 -1 15 244.78 37.80
0 -1 15 273.97 40.50
-1 1 -15 699.63 44.50
-1 1 -15 664.63 57.39
-1 1 -15 672.33 57.49
1 -1 15 731.93 60.09
1 -1 15 646.24 58.09
-2 1 -15 161.28 35.20
-2 1 -15 160.48 35.30
-2 1 -15 166.98 21.00
2 -1 15 139.99 32.50
-3 1 -15 7.40 29.50
-3 1 -15 17.70 26.80
3 -1 15 40.00 20.50
3 0 -15 209.68 28.80
3 0 -15 210.68 30.00
3 0 -15 209.48 40.80
3 0 -15 162.98 25.40
-3 0 15 122.29 27.30
-3 0 15 150.48 28.20
-3 0 15 169.08 36.70
2 0 -15 108.89 28.90
2 0 -15 103.79 24.50
2 0 -15 120.09 17.20
2 0 -15 123.49 26.60
-2 0 15 119.19 31.10
-2 0 15 146.09 34.50
-2 0 15 104.79 26.60
-2 0 15 106.49 27.60
1 0 -15 267.47 37.10
1 0 -15 223.88 33.70
1 0 -15 288.67 36.20
-1 0 15 295.17 42.20
-1 0 15 325.47 41.50
-1 0 15 265.07 40.60
-1 0 15 283.57 47.40
0 0 -15 221.98 39.50
0 0 -15 183.28 27.50
0 0 -15 213.58 34.90
0 0 15 125.79 47.60
0 0 15 189.68 34.60
0 0 15 164.38 31.20
0 0 15 199.98 36.60
-1 0 -15 502.75 34.00
-1 0 -15 476.75 28.00
-1 0 -15 459.75 49.60
1 0 15 518.05 52.79
1 0 15 448.06 49.50
1 0 15 531.85 49.30
1 0 15 452.35 42.20
-2 0 -15 69.59 26.60
-2 0 -15 70.99 26.50
-2 0 -15 43.00 24.10
2 0 15 57.19 26.40
2 0 15 108.29 29.20
2 0 15 46.20 25.40
2 0 15 84.39 21.90
-3 0 -15 35.50 26.50
-3 0 -15 36.70 27.20
3 0 15 57.29 29.20
3 0 15 32.80 16.40
3 -1 -15 91.19 28.60
3 -1 -15 73.09 21.40
3 -1 -15 40.40 21.50
-3 1 15 92.99 33.20
-3 1 15 61.29 24.30
-3 1 15 87.79 24.50
2 -1 -15 188.78 27.60
2 -1 -15 153.78 28.60
2 -1 -15 195.48 30.50
-2 1 15 153.78 32.20
-2 1 15 184.68 32.80
-2 1 15 184.68 36.10
1 -1 -15 88.39 19.40
1 -1 -15 88.09 26.40
1 -1 -15 43.00 24.00
-1 1 15 105.89 28.70
-1 1 15 69.19 28.20
-1 1 15 91.19 27.80
-1 1 15 57.29 25.10
0 -1 -15 259.77 39.00
0 -1 -15 264.17 43.10
0 1 15 294.07 42.40
0 1 15 270.77 39.00
0 1 15 250.67 36.20
0 1 15 203.08 36.90
-1 -1 -15 360.56 46.10
1 1 15 306.77 42.80
1 1 15 423.56 51.79
1 1 15 374.86 46.00
-2 -1 -15 232.18 37.20
2 1 15 148.19 34.70
2 1 15 184.38 33.60
2 1 15 170.38 25.70
2 1 15 161.48 33.80
-3 -1 -15 286.07 43.40
-3 -1 -15 326.97 45.40
3 1 15 287.47 28.10
3 1 15 255.27 43.90
3 -2 -15 274.57 40.40
3 -2 -15 167.98 31.60
-3 2 15 276.47 47.00
-3 2 15 278.67 38.10
2 -2 -15 378.26 43.00
2 -2 -15 408.96 43.20
-2 2 15 231.48 41.80
-2 2 15 356.86 47.90
-2 2 15 318.57 42.40
1 -2 -15 199.48 35.70
1 -2 -15 362.06 44.40
-1 2 15 204.58 36.30
-1 2 15 209.98 37.60
-1 2 15 231.18 37.60
-1 2 15 243.48 39.10
0 -2 -15 167.68 34.30
0 -2 -15 186.08 35.10
0 2 15 160.68 35.00
0 2 15 137.49 31.00
0 2 15 123.69 28.30
0 2 15 136.39 32.70
-1 -2 -15 61.69 25.60
-1 -2 -15 36.70 24.10
1 2 15 36.80 27.80
1 2 15 42.20 22.00
1 2 15 26.40 23.70
1 2 15 73.89 26.30
-2 -2 -15 136.59 31.70
-2 -2 -15 130.19 32.70
2 2 15 117.39 22.40
2 2 15 154.58 34.10
2 2 15 129.99 33.20
2 2 15 107.19 30.50
-3 -2 -15 85.79 33.20
3 2 15 206.68 39.80
3 2 15 118.29 18.90
2 -3 -15 59.29 27.50
-2 3 15 45.40 44.80
-2 3 15 68.29 28.10
-2 3 15 17.10 40.40
-1 3 15 227.28 40.00
-1 3 15 186.88 37.30
-1 3 15 289.77 43.20
0 -3 -15 50.99 29.30
0 -3 -15 145.79 33.30
0 3 15 86.49 27.40
0 3 15 117.39 33.00
0 3 15 136.79 33.10
0 3 15 180.18 37.10
-1 -3 -15 146.49 33.60
-1 -3 -15 187.08 37.50
1 3 15 160.88 29.30
1 3 15 156.48 31.10
1 3 15 120.09 18.10
1 3 15 86.19 30.30
1 3 15 109.89 33.80
-2 -3 -15 329.97 47.90
-2 -3 -15 282.17 42.80
2 3 15 300.27 49.90
2 3 15 281.67 35.80
2 3 15 322.37 43.80
-3 -3 -15 172.18 37.50
-3 -3 -15 141.09 39.40
3 3 15 74.59 33.50
3 3 15 133.59 20.80
1 -4 -15 310.87 47.40
-1 4 15 322.87 48.50
-1 4 15 478.85 85.39
0 -4 -15 370.96 51.59
0 4 15 320.37 48.80
0 4 15 342.17 47.80
-1 -4 -15 156.68 37.30
1 4 15 117.79 30.00
1 4 15 116.19 32.10
-2 -4 -15 142.29 37.10
2 4 15 162.98 30.40
2 4 15 202.68 40.40
1 2 -16 33.60 24.40
1 2 -16 63.79 24.40
-1 -2 16 -3.10 23.40
-1 -2 16 47.30 26.60
0 2 -16 56.39 24.00
0 2 -16 106.99 31.80
0 -2 16 14.30 26.80
0 -2 16 107.49 30.60
-1 2 -16 446.06 55.59
-1 2 -16 405.86 39.90
1 -2 16 387.66 52.79
1 -2 16 398.26 62.49
2 1 -16 169.88 35.30
2 1 -16 98.69 25.70
-2 -1 16 102.19 30.00
-2 -1 16 142.09 34.30
-2 -1 16 174.18 50.39
1 1 -16 202.38 34.60
1 1 -16 121.09 28.60
-1 -1 16 127.29 30.10
-1 -1 16 174.48 34.60
-1 -1 16 152.88 34.30
-1 -1 16 159.88 34.50
0 1 -16 508.15 51.79
0 1 -16 479.15 43.40
0 -1 16 421.96 50.49
0 -1 16 395.76 55.19
0 -1 16 521.65 49.80
-1 1 -16 193.68 37.60
-1 1 -16 180.28 26.80
1 -1 16 232.48 38.80
-2 1 -16 46.70 15.00
-2 1 -16 -24.30 23.10
2 0 -16 169.08 19.10
2 0 -16 225.08 34.60
2 0 -16 183.68 37.70
-2 0 16 181.88 33.10
-2 0 16 207.38 56.59
-2 0 16 154.88 32.20
1 0 -16 113.19 27.10
1 0 -16 130.29 29.10
-1 0 16 96.39 28.20
-1 0 16 169.48 32.50
-1 0 16 130.59 32.50
-1 0 16 127.89 32.50
0 0 -16 451.45 39.70
0 0 -16 438.66 48.20
0 0 -16 358.46 48.70
0 0 16 378.96 49.30
0 0 16 470.65 48.30
0 0 16 496.35 53.99
0 0 16 435.86 48.70
-1 0 -16 -0.30 9.10
-1 0 -16 -0.10 21.30
-1 0 -16 -22.70 18.50
1 0 16 5.20 18.90
1 0 16 -18.30 20.10
1 0 16 9.00 24.20
-2 0 -16 154.88 34.20
-2 0 -16 245.88 41.60
-2 0 -16 299.57 69.39
2 0 16 226.38 32.60
2 0 16 206.98 39.60
-3 0 -16 223.98 42.80
3 0 16 147.09 24.70
3 0 16 201.98 41.40
2 -1 -16 166.98 25.30
2 -1 -16 178.78 33.30
-2 1 16 223.58 46.40
-2 1 16 180.78 33.10
-2 1 16 211.98 37.30
1 -1 -16 363.06 45.80
1 -1 -16 270.57 29.60
-1 1 16 347.57 46.20
-1 1 16 242.48 40.30
-1 1 16 310.47 44.50
0 -1 -16 732.33 59.49
0 -1 -16 732.13 59.89
0 1 16 638.44 54.49
0 1 16 848.82 65.39
0 1 16 650.63 59.79
0 1 16 663.03 59.19
-1 -1 -16 172.88 35.60
-1 -1 -16 97.49 28.50
-1 -1 -16 137.89 23.20
1 1 16 139.59 30.30
1 1 16 121.89 37.20
1 1 16 138.19 36.50
-2 -1 -16 196.88 38.60
-2 -1 -16 237.08 40.20
2 1 16 214.58 39.60
2 1 16 236.88 31.80
-3 -1 -16 147.09 35.40
3 1 16 170.78 24.30
3 1 16 150.78 37.60
2 -2 -16 176.78 32.60
2 -2 -16 138.49 28.50
-2 2 16 160.68 35.10
-2 2 16 145.29 36.70
-2 2 16 169.78 49.80
1 -2 -16 239.68 38.60
-1 2 16 166.48 37.70
-1 2 16 266.37 41.30
-1 2 16 181.58 37.30
0 -2 -16 407.16 49.20
0 2 16 424.96 50.39
0 2 16 353.86 44.40
0 2 16 467.85 50.99
-1 -2 -16 383.76 47.90
-1 -2 -16 296.07 51.69
1 2 16 332.27 48.20
1 2 16 334.37 40.60
1 2 16 412.66 51.69
-2 -2 -16 103.39 30.80
-2 -2 -16 83.49 44.80
2 2 16 99.39 30.60
2 2 16 113.09 23.00
1 -3 -16 310.17 47.10
-1 3 16 297.57 46.80
-1 3 16 342.47 49.70
-1 3 16 205.28 40.30
0 -3 -16 193.78 38.30
0 3 16 171.28 43.80
0 3 16 170.48 35.30
0 3 16 246.08 46.90
-1 -3 -16 234.38 41.70
1 3 16 137.79 29.20
1 3 16 232.78 57.09
1 3 16 178.08 22.00
1 3 16 215.28 43.20
-2 -3 -16 144.09 43.60
2 3 16 83.09 26.60
2 3 16 35.80 31.70
1 1 -17 438.16 50.79
1 1 -17 480.25 49.10
-1 -1 17 544.95 56.19
-1 -1 17 432.76 52.09
-1 -1 17 506.95 54.49
0 1 -17 217.18 38.80
0 1 -17 267.57 36.70
0 -1 17 197.48 39.30
0 -1 17 201.38 36.70
0 -1 17 209.88 40.50
-1 1 -17 83.89 20.10
-1 1 -17 65.39 29.80
1 -1 17 61.39 28.10
1 -1 17 44.90 23.30
2 0 -17 110.39 32.10
2 0 -17 152.28 32.30
-2 0 17 139.09 39.10
-2 0 17 46.20 29.20
-2 0 17 76.69 28.10
1 0 -17 178.08 35.40
1 0 -17 194.98 34.90
-1 0 17 230.78 44.90
-1 0 17 208.98 39.00
-1 0 17 217.58 40.90
0 0 -17 327.87 46.40
0 0 -17 319.37 36.60
0 0 17 311.47 53.49
0 0 17 419.66 50.19
0 0 17 353.66 46.60
-1 0 -17 70.99 31.20
1 0 17 25.20 29.50
1 0 17 129.99 39.40
1 0 17 124.39 29.30
-2 0 -17 340.47 58.39
2 0 17 361.36 71.49
2 0 17 410.96 42.70
2 -1 -17 235.68 40.40
2 -1 -17 161.78 24.90
-2 1 17 136.49 31.90
-2 1 17 199.18 40.90
-2 1 17 114.99 35.00
1 -1 -17 114.19 32.20
1 -1 -17 177.48 24.20
-1 1 17 92.19 31.20
-1 1 17 135.59 45.40
-1 1 17 148.89 34.60
0 -1 -17 245.98 41.10
0 1 17 188.18 38.40
0 1 17 234.08 40.80
0 1 17 207.08 35.90
-1 -1 -17 45.10 27.20
-1 -1 -17 73.19 21.10
1 1 17 16.80 24.70
1 1 17 96.59 31.30
1 1 17 46.50 21.80
-2 -1 -17 219.28 47.00
2 1 17 302.47 47.40
2 1 17 185.78 29.80
1 -2 -17 345.07 48.10
-1 2 17 390.16 67.59
-1 2 17 343.27 49.10
-1 2 17 300.07 46.20
0 -2 -17 24.80 27.30
0 2 17 58.79 26.80
0 2 17 98.59 51.69
0 2 17 7.50 49.60
-1 -2 -17 143.49 34.30
-2 -2 -17 133.89 44.10
2 2 17 137.09 28.10
2 2 17 115.39 41.70
0 -3 -17 -27.50 23.30
0 3 17 -18.30 23.60
0 3 17 6.70 25.80
0 3 17 2.20 29.60
-1 -3 -17 63.79 33.90
1 3 17 52.19 31.40
0 0 -18 201.98 40.20
0 0 18 183.78 41.10
0 0 18 180.08 38.40
0 0 18 139.99 36.90
0 -1 -18 55.69 28.80
0 1 18 74.69 28.50
0 1 18 47.70 29.10
0 1 18 97.49 32.90
-1 -1 -18 237.08 44.20
1 1 18 257.77 38.80
1 1 18 323.47 50.79
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 37204
_shelx_res_file
;
1_a.res created by SHELXL-2014/7
TITL 1_a.res in P-1
CELL 0.71073 4.9317 5.4414 14.0142 84.255 88.521 87.532
ZERR 1 0.0015 0.0022 0.0051 0.01 0.009 0.009
LATT 1
SFAC C H Cd N O
UNIT 14 10 1 2 10
EQIV $1 -1+X,1+Y,+Z
EQIV $2 2-X,2-Y,1-Z
EQIV $3 1-X,2-Y,1-Z
L.S. 10
PLAN 1
SIZE 0.038 0.108 0.128
TEMP 20
HTAB O5 O3_$3
HTAB O5 O2_$2
HTAB C7 O4_$1
HTAB C2 O4
BOND $H
CONF
fmap 2
acta
WGHT 0.046200 0.053100
FVAR 1.05066
C1 1 0.964593 0.652262 0.627505 11.00000 0.02072 0.02237 =
0.01958 -0.00358 0.00201 0.00325
C2 1 1.094432 0.657834 0.724939 11.00000 0.01796 0.04029 =
0.01820 -0.00063 0.00267 -0.00603
AFIX 23
H2A 2 1.245737 0.537643 0.729891 11.00000 -1.20000
H2B 2 1.166632 0.819773 0.728106 11.00000 -1.20000
AFIX 0
C3 1 0.930713 0.394475 0.870661 11.00000 0.01990 0.02771 =
0.01825 -0.00379 0.00052 -0.00152
C4 1 0.709069 0.423089 0.944499 11.00000 0.01850 0.02467 =
0.01902 -0.00380 0.00069 -0.00042
C5 1 0.570526 0.649538 0.920474 11.00000 0.02155 0.02188 =
0.01539 0.00028 0.00038 -0.00260
C6 1 0.699844 0.768917 0.829725 11.00000 0.01798 0.02644 =
0.01596 -0.00291 -0.00063 -0.00319
C7 1 0.355900 0.733801 0.975378 11.00000 0.02170 0.01997 =
0.02094 -0.00097 -0.00207 0.00107
AFIX 43
H7 2 0.262763 0.884050 0.959624 11.00000 -1.20000
AFIX 0
CD1 3 0.500000 0.500000 0.500000 10.50000 0.02157 0.02575 =
0.01623 -0.00321 0.00209 -0.00171
N1 4 0.911097 0.605837 0.806380 11.00000 0.01978 0.02992 =
0.01676 -0.00074 0.00050 0.00040
O1 5 0.725576 0.587357 0.626752 11.00000 0.02155 0.05195 =
0.02125 -0.00936 0.00043 -0.00773
O2 5 1.112730 0.717509 0.555625 11.00000 0.02740 0.02980 =
0.01987 -0.00076 0.00671 0.00092
O3 5 0.639990 0.962669 0.785251 11.00000 0.03339 0.02718 =
0.02493 0.00567 0.00157 0.00051
O4 5 1.099986 0.229151 0.867033 11.00000 0.02963 0.03641 =
0.03192 0.00016 0.00661 0.01041
O5 5 0.612182 0.846678 0.403169 11.00000 0.05425 0.03289 =
0.03513 0.00567 -0.00783 -0.01761
AFIX 3
H5A 2 0.518262 0.894508 0.356459 11.00000 -1.20000
H5B 2 0.705482 0.937398 0.431819 11.00000 -1.20000
AFIX 0
HKLF 4
REM 1_a.res in P-1
REM R1 = 0.0301 for 1663 Fo > 4sig(Fo) and 0.0319 for all 1714 data
REM 124 parameters refined using 0 restraints
END
WGHT 0.0464 0.0532
REM Highest difference peak 0.949, deepest hole -0.640, 1-sigma level 0.112
Q1 1 0.3910 0.5862 0.4430 11.00000 0.05 0.95
;
_shelx_res_checksum 23071
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9646(6) 0.6523(5) 0.6275(2) 0.0210(6) Uani d 1 . .
C C2 1.0944(6) 0.6578(6) 0.7249(2) 0.0255(6) Uani d 1 . .
H H2A 1.2457 0.5376 0.7299 0.031 Uiso calc 1 . .
H H2B 1.1666 0.8198 0.7281 0.031 Uiso calc 1 . .
C C3 0.9307(6) 0.3945(6) 0.8707(2) 0.0219(6) Uani d 1 . .
C C4 0.7091(5) 0.4231(5) 0.9445(2) 0.0207(6) Uani d 1 . .
C C5 0.5705(5) 0.6495(5) 0.9205(2) 0.0197(5) Uani d 1 . .
C C6 0.6998(5) 0.7689(5) 0.8297(2) 0.0200(6) Uani d 1 . .
C C7 0.3559(6) 0.7338(5) 0.9754(2) 0.0210(6) Uani d 1 . .
H H7 0.2628 0.8841 0.9596 0.025 Uiso calc 1 . .
Cd Cd1 0.5000 0.5000 0.5000 0.02113(12) Uani d 1 . .
N N1 0.9111(5) 0.6058(5) 0.80638(18) 0.0223(5) Uani d 1 . .
O O1 0.7256(4) 0.5874(5) 0.62675(16) 0.0310(5) Uani d 1 . .
O O2 1.1127(4) 0.7175(4) 0.55563(15) 0.0260(5) Uani d 1 . .
O O3 0.6400(5) 0.9627(4) 0.78525(16) 0.0291(5) Uani d 1 . .
O O4 1.1000(5) 0.2292(5) 0.86703(17) 0.0334(5) Uani d 1 . .
O O5 0.6122(6) 0.8467(5) 0.40317(19) 0.0408(6) Uani d 1 . .
H H5A 0.5183 0.8945 0.3565 0.049 Uiso d 1 . .
H H5B 0.7055 0.9374 0.4318 0.049 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 0.0207(13) 0.0224(14) 0.0196(14) 0.0032(10) 0.0020(11) -0.0036(11)
C2 0.0180(13) 0.0403(18) 0.0182(14) -0.0060(12) 0.0027(11) -0.0006(12)
C3 0.0199(13) 0.0277(15) 0.0183(14) -0.0015(11) 0.0005(10) -0.0038(11)
C4 0.0185(12) 0.0247(14) 0.0190(14) -0.0004(10) 0.0007(10) -0.0038(11)
C5 0.0215(13) 0.0219(14) 0.0154(13) -0.0026(10) 0.0004(10) 0.0003(10)
C6 0.0180(12) 0.0264(15) 0.0160(13) -0.0032(10) -0.0006(10) -0.0029(11)
C7 0.0217(13) 0.0200(13) 0.0209(14) 0.0011(10) -0.0021(11) -0.0010(11)
Cd1 0.02157(17) 0.02575(18) 0.01623(17) -0.00171(11) 0.00209(10) -0.00321(11)
N1 0.0198(11) 0.0299(13) 0.0168(12) 0.0004(9) 0.0005(9) -0.0007(10)
O1 0.0215(10) 0.0520(15) 0.0212(11) -0.0077(9) 0.0004(8) -0.0094(10)
O2 0.0274(11) 0.0298(11) 0.0199(11) 0.0009(8) 0.0067(8) -0.0008(9)
O3 0.0334(12) 0.0272(12) 0.0249(11) 0.0005(9) 0.0016(9) 0.0057(9)
O4 0.0296(11) 0.0364(13) 0.0319(13) 0.0104(9) 0.0066(9) 0.0002(10)
O5 0.0542(15) 0.0329(13) 0.0351(14) -0.0176(11) -0.0078(12) 0.0057(11)
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'
Cd Cd -0.8075 1.2024 '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'
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 . . 126.8(3) ?
O1 C1 C2 . . 117.6(2) ?
O2 C1 C2 . . 115.6(2) ?
N1 C2 C1 . . 114.4(2) ?
N1 C2 H2A . . 108.7 ?
C1 C2 H2A . . 108.7 ?
N1 C2 H2B . . 108.7 ?
C1 C2 H2B . . 108.7 ?
H2A C2 H2B . . 107.6 ?
O4 C3 N1 . . 125.3(3) ?
O4 C3 C4 . . 128.6(3) ?
N1 C3 C4 . . 106.0(2) ?
C7 C4 C5 2_667 . 123.1(3) ?
C7 C4 C3 2_667 . 129.1(3) ?
C5 C4 C3 . . 107.8(3) ?
C7 C5 C4 . . 122.4(3) ?
C7 C5 C6 . . 129.8(3) ?
C4 C5 C6 . . 107.8(2) ?
O3 C6 N1 . . 125.7(3) ?
O3 C6 C5 . . 128.9(3) ?
N1 C6 C5 . . 105.5(2) ?
C4 C7 C5 2_667 . 114.6(3) ?
C4 C7 H7 2_667 . 122.7 ?
C5 C7 H7 . . 122.7 ?
O1 Cd1 O1 2_666 . 180.00(11) ?
O1 Cd1 O5 2_666 . 83.92(9) ?
O1 Cd1 O5 . . 96.09(9) y
O1 Cd1 O5 2_666 2_666 96.08(9) ?
O1 Cd1 O5 . 2_666 83.91(9) ?
O5 Cd1 O5 . 2_666 180.00(13) ?
O1 Cd1 O2 2_666 1_455 90.25(8) ?
O1 Cd1 O2 . 1_455 89.75(8) ?
O5 Cd1 O2 . 1_455 89.41(9) y
O5 Cd1 O2 2_666 1_455 90.59(9) y
O1 Cd1 O2 2_666 2_766 89.75(8) y
O1 Cd1 O2 . 2_766 90.25(8) y
O5 Cd1 O2 . 2_766 90.59(9) ?
O5 Cd1 O2 2_666 2_766 89.41(9) ?
O2 Cd1 O2 1_455 2_766 180.0 ?
C3 N1 C6 . . 112.9(2) ?
C3 N1 C2 . . 124.3(3) ?
C6 N1 C2 . . 122.9(3) ?
C1 O1 Cd1 . . 126.8(2) ?
C1 O2 Cd1 . 1_655 126.77(19) ?
Cd1 O5 H5A . . 119.8 ?
Cd1 O5 H5B . . 111.3 ?
H5A O5 H5B . . 124.4 ?
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 . 1.246(4) ?
C1 O2 . 1.260(3) ?
C1 C2 . 1.527(4) ?
C2 N1 . 1.451(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 O4 . 1.205(4) ?
C3 N1 . 1.390(4) ?
C3 C4 . 1.500(4) ?
C4 C7 2_667 1.380(4) ?
C4 C5 . 1.398(4) ?
C5 C7 . 1.382(4) ?
C5 C6 . 1.508(4) ?
C6 O3 . 1.199(4) ?
C6 N1 . 1.393(4) ?
C7 C4 2_667 1.380(4) ?
C7 H7 . 0.9300 ?
Cd1 O1 2_666 2.222(2) ?
Cd1 O1 . 2.222(2) y
Cd1 O5 . 2.290(2) y
Cd1 O5 2_666 2.290(2) ?
Cd1 O2 1_455 2.360(2) ?
Cd1 O2 2_766 2.360(2) ?
O2 Cd1 1_655 2.360(2) y
O5 H5A . 0.8258 ?
O5 H5B . 0.8279 ?
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
O5 H5A O3 2_676 0.83 2.21 3.018(4) 166.6
O5 H5B O2 2_776 0.83 2.14 2.896(3) 151.8
C7 H7 O4 1_465 0.93 2.30 3.186(4) 159.0
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 N1 . . . . -5.1(4) y
O2 C1 C2 N1 . . . . 174.1(3) y
O4 C3 C4 C7 . . . 2_667 -1.0(5) ?
N1 C3 C4 C7 . . . 2_667 -178.9(3) y
O4 C3 C4 C5 . . . . 177.6(3) ?
N1 C3 C4 C5 . . . . -0.2(3) ?
C7 C4 C5 C7 2_667 . . . -0.2(5) ?
C3 C4 C5 C7 . . . . -179.0(3) ?
C7 C4 C5 C6 2_667 . . . 179.4(3) y
C3 C4 C5 C6 . . . . 0.6(3) ?
C7 C5 C6 O3 . . . . -1.1(5) y
C4 C5 C6 O3 . . . . 179.3(3) ?
C7 C5 C6 N1 . . . . 178.7(3) ?
C4 C5 C6 N1 . . . . -0.9(3) ?
C4 C5 C7 C4 . . . 2_667 0.2(5) ?
C6 C5 C7 C4 . . . 2_667 -179.3(3) ?
O4 C3 N1 C6 . . . . -178.3(3) y
C4 C3 N1 C6 . . . . -0.4(3) ?
O4 C3 N1 C2 . . . . -0.1(5) y
C4 C3 N1 C2 . . . . 177.8(2) ?
O3 C6 N1 C3 . . . . -179.4(3) y
C5 C6 N1 C3 . . . . 0.8(3) y
O3 C6 N1 C2 . . . . 2.4(5) ?
C5 C6 N1 C2 . . . . -177.5(2) y
C1 C2 N1 C3 . . . . 111.9(3) y
C1 C2 N1 C6 . . . . -70.0(4) y
O2 C1 O1 Cd1 . . . . 11.6(5) y
C2 C1 O1 Cd1 . . . . -169.2(2) y
O1 C1 O2 Cd1 . . . 1_655 -111.4(3) y
C2 C1 O2 Cd1 . . . 1_655 69.4(3) y
_cod_database_fobs_code 2312597