#------------------------------------------------------------------------------
#$Date: 2024-04-06 01:41:58 +0200 (Sat, 06 Apr 2024) $
#$Revision: 291114 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023024.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_2023024
loop_
_publ_author_name
'Chidambaranathan, B.'
'Sivaraj, S.'
'Vijayamathubalan, P.'
'Abraham Rajasekar, S.'
'Selvakumar, S.'
_publ_section_title
;
[4-(2-Aminoethyl)morpholine-κ2N,N']di-bromidocadmium(II):
synthesis, crystal structure and Hirshfeld surface analysis.
;
_journal_coeditor_code JQ2033
_journal_issue 'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 271
_journal_page_last 276
_journal_paper_doi 10.1107/S2056989024000963
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Cd Br2 (C6 H14 N2 O)]'
_chemical_formula_moiety 'C6 H14 Br2 Cd N2 O'
_chemical_formula_sum 'C6 H14 Br2 Cd N2 O'
_chemical_formula_weight 402.41
_chemical_name_systematic
;
[4-(2-Aminoethyl)morpholine-\k^2^N,N']dibromidocadmium(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 mixed
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 77.7040(10)
_cell_angle_beta 80.0790(10)
_cell_angle_gamma 72.3710(10)
_cell_formula_units_Z 2
_cell_length_a 7.1291(2)
_cell_length_b 7.1662(2)
_cell_length_c 11.0151(3)
_cell_measurement_reflns_used 9891
_cell_measurement_temperature 299(2)
_cell_measurement_theta_max 25.66
_cell_measurement_theta_min 3.02
_cell_volume 520.49(3)
_computing_cell_refinement
;
APEX4/SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX4 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP3 (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b), WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 299(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0471
_diffrn_reflns_av_unetI/netI 0.0303
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 13169
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.659
_diffrn_reflns_theta_min 3.378
_diffrn_source 'fine focus sealed tube'
_exptl_absorpt_coefficient_mu 9.733
_exptl_absorpt_correction_T_max 0.2594
_exptl_absorpt_correction_T_min 0.1397
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 2.568
_exptl_crystal_description block
_exptl_crystal_F_000 380
_exptl_crystal_size_max 0.340
_exptl_crystal_size_mid 0.247
_exptl_crystal_size_min 0.114
_refine_diff_density_max 0.855
_refine_diff_density_min -0.694
_refine_ls_extinction_coef 0.0211(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.075
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 116
_refine_ls_number_reflns 1969
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.075
_refine_ls_R_factor_all 0.0250
_refine_ls_R_factor_gt 0.0241
_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^)+(0.0374P)^2^+0.2615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0583
_refine_ls_wR_factor_ref 0.0591
_reflns_number_gt 1902
_reflns_number_total 1969
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jq2033sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023024.cif.'
_cod_database_code 2023024
_cod_database_fobs_code 2023024
_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 0.137
_shelx_estimated_absorpt_t_max 0.403
_shelx_hkl_file
;
-1 0 0 0.10 0.30
-1 0 0 0.30 0.50
-1 0 0 0.10 0.20
-1 0 0 0.30 0.30
1 0 0 0.00 0.10
-2 0 0 682.13 39.40
-2 0 0 770.92 40.50
-2 0 0 604.34 39.50
-2 0 0 626.24 39.20
-2 0 0 605.74 39.60
2 0 0 652.63 39.60
2 0 0 738.13 39.40
2 0 0 765.22 39.10
2 0 0 731.03 40.30
-3 0 0 617.24 35.10
-3 0 0 642.14 33.90
-3 0 0 571.34 34.20
-3 0 0 558.94 33.60
-3 0 0 600.64 34.20
3 0 0 567.64 33.40
3 0 0 529.45 34.10
3 0 0 592.14 33.80
-4 0 0 2193.28 123.99
-4 0 0 2164.08 124.79
-4 0 0 2254.67 125.89
-4 0 0 2142.79 124.79
4 0 0 2247.88 124.39
4 0 0 2152.38 125.59
4 0 0 2074.29 124.69
-5 0 0 34.80 4.50
-5 0 0 32.60 4.20
-5 0 0 45.30 3.70
-5 0 0 42.50 5.50
-5 0 0 41.40 3.10
5 0 0 34.50 3.60
5 0 0 30.90 4.10
5 0 0 32.10 4.30
5 0 0 30.80 4.90
-6 0 0 470.75 25.70
-6 0 0 439.66 26.30
-6 0 0 425.26 26.40
-6 0 0 414.66 27.70
6 0 0 409.06 26.30
6 0 0 405.76 25.60
-7 0 0 59.19 7.10
-7 0 0 62.19 6.50
-7 0 0 73.79 5.90
-7 0 0 70.59 5.40
-7 0 0 67.49 8.20
7 0 0 49.40 7.50
7 0 0 42.50 7.40
7 0 0 56.99 6.40
-8 0 0 11.00 4.80
-8 0 0 17.90 2.90
-8 0 0 13.20 3.50
-8 0 0 21.70 6.30
-8 0 0 11.80 4.70
8 0 0 13.60 5.80
8 0 0 24.70 5.20
8 0 0 19.20 5.00
8 0 0 14.60 3.40
7 -1 0 27.50 5.30
7 -1 0 26.50 3.90
7 -1 0 27.10 6.70
7 -1 0 26.30 4.50
-7 1 0 34.60 6.90
-7 1 0 35.00 5.00
-7 1 0 22.30 4.90
-7 1 0 28.50 4.70
6 -1 0 404.46 24.60
6 -1 0 386.56 25.00
6 -1 0 389.36 26.80
6 -1 0 395.16 25.30
-6 1 0 397.86 25.20
-6 1 0 446.96 24.70
-6 1 0 433.46 27.20
5 -1 0 15.20 1.60
5 -1 0 12.80 2.40
5 -1 0 9.30 4.40
5 -1 0 8.30 3.20
5 -1 0 10.00 2.80
-5 1 0 12.10 2.30
-5 1 0 11.10 5.30
-5 1 0 11.00 3.10
-5 1 0 12.20 2.90
4 -1 0 1518.65 87.09
4 -1 0 1477.15 86.29
4 -1 0 1589.54 86.89
4 -1 0 1448.96 88.59
4 -1 0 1470.25 87.09
-4 1 0 1588.74 87.19
-4 1 0 1456.65 86.69
-4 1 0 1505.35 88.69
-4 1 0 1559.54 87.09
3 -1 0 460.25 27.20
3 -1 0 452.95 27.60
3 -1 0 467.75 29.40
3 -1 0 469.45 27.70
3 -1 0 482.45 27.80
-3 1 0 491.45 27.80
-3 1 0 491.05 27.60
2 -1 0 413.86 26.20
2 -1 0 447.16 25.80
2 -1 0 461.15 26.10
2 -1 0 447.06 26.10
-2 1 0 432.46 26.10
-2 1 0 461.45 26.20
-2 1 0 491.35 26.60
-1 1 0 61.19 3.60
-1 1 0 55.49 3.70
-1 1 0 52.79 4.80
0 -1 0 0.00 0.20
-1 -1 0 2173.48 149.09
1 1 0 2313.77 131.89
-2 -1 0 651.23 36.50
2 1 0 563.44 36.40
2 1 0 679.53 36.70
-3 -1 0 134.19 9.50
-3 -1 0 155.28 10.10
-3 -1 0 154.88 9.00
-3 -1 0 129.99 9.60
-3 -1 0 158.98 9.30
3 1 0 161.88 9.80
-4 -1 0 2117.89 115.99
-4 -1 0 1971.60 115.89
-4 -1 0 2007.90 116.49
-4 -1 0 2004.80 115.09
-4 -1 0 2017.70 115.09
4 1 0 2047.40 116.29
4 1 0 1960.90 115.89
-5 -1 0 230.08 15.80
-5 -1 0 223.38 14.90
-5 -1 0 232.98 15.10
-5 -1 0 225.68 13.80
-5 -1 0 255.77 14.30
-5 -1 0 240.88 13.90
5 1 0 222.28 14.30
5 1 0 231.08 15.00
5 1 0 222.78 15.10
5 1 0 223.88 15.30
-6 -1 0 401.16 26.50
-6 -1 0 413.66 24.10
-6 -1 0 443.86 25.60
-6 -1 0 405.36 25.40
6 1 0 436.16 25.60
6 1 0 366.06 25.90
-7 -1 0 27.30 6.10
-7 -1 0 29.20 4.90
-7 -1 0 34.70 3.40
-7 -1 0 35.30 4.20
-7 -1 0 38.00 5.60
-7 -1 0 33.80 4.10
7 1 0 23.50 4.90
7 1 0 22.70 5.40
7 1 0 30.50 5.70
-8 -1 0 48.80 6.70
-8 -1 0 45.70 4.90
-8 -1 0 59.29 6.80
-8 -1 0 54.39 8.10
-8 -1 0 49.50 4.10
-8 -1 0 49.90 5.40
8 1 0 42.40 7.40
8 1 0 40.30 6.60
8 1 0 43.30 6.30
7 -2 0 60.79 6.30
7 -2 0 73.19 6.80
7 -2 0 57.09 7.70
-7 2 0 62.19 8.50
-7 2 0 75.09 9.10
-7 2 0 64.29 6.50
-7 2 0 62.89 6.70
6 -2 0 373.66 24.20
6 -2 0 418.16 26.70
6 -2 0 378.06 22.40
6 -2 0 386.16 23.60
6 -2 0 393.06 24.00
-6 2 0 391.66 24.20
-6 2 0 375.96 25.00
-6 2 0 382.76 24.10
5 -2 0 213.38 14.70
5 -2 0 235.98 14.30
5 -2 0 221.98 14.50
5 -2 0 234.28 22.80
5 -2 0 207.78 13.20
-5 2 0 222.28 14.20
-5 2 0 230.08 14.60
-5 2 0 246.68 14.90
4 -2 0 443.46 24.80
4 -2 0 415.96 24.00
4 -2 0 393.56 24.80
4 -2 0 425.36 25.00
-4 2 0 396.06 24.90
-4 2 0 416.96 24.70
-4 2 0 414.26 27.00
3 -2 0 364.26 20.80
3 -2 0 360.46 20.80
3 -2 0 362.56 20.20
3 -2 0 325.27 23.00
3 -2 0 360.16 20.70
-3 2 0 343.97 20.70
-3 2 0 314.47 22.40
-3 2 0 334.67 20.70
-3 2 0 362.16 20.80
2 -2 0 772.62 46.10
2 -2 0 851.41 46.10
-2 2 0 790.12 46.20
-2 2 0 873.21 46.10
-2 2 0 730.73 47.50
-2 2 0 773.02 46.00
1 -2 0 259.17 16.20
1 -2 0 287.27 16.20
-1 2 0 257.97 16.20
-1 2 0 317.77 17.50
-1 2 0 264.17 16.10
0 -2 0 9999.00 595.54
-1 -2 0 5115.39 299.27
-1 -2 0 4617.44 276.07
1 2 0 4708.73 299.47
1 2 0 4713.53 275.77
-2 -2 0 485.25 25.70
-2 -2 0 441.76 25.50
-2 -2 0 457.05 25.50
2 2 0 438.96 25.10
2 2 0 465.15 25.60
2 2 0 395.86 25.40
2 2 0 385.76 25.40
-3 -2 0 371.56 23.00
-3 -2 0 369.06 23.20
-3 -2 0 435.06 23.10
3 2 0 402.26 23.10
3 2 0 353.66 22.30
3 2 0 406.76 23.20
3 2 0 337.57 23.40
3 2 0 437.86 22.50
4 2 0 2765.42 158.28
-5 -2 0 854.71 52.09
-5 -2 0 921.71 51.39
-5 -2 0 861.71 52.09
-5 -2 0 983.10 52.99
-5 -2 0 946.01 51.69
5 2 0 832.82 52.09
5 2 0 828.22 52.29
5 2 0 887.01 52.19
-6 -2 0 81.49 7.10
-6 -2 0 80.99 7.20
-6 -2 0 80.09 5.70
-6 -2 0 87.79 6.10
-6 -2 0 75.69 7.70
6 2 0 69.79 7.20
6 2 0 70.19 6.90
6 2 0 67.19 7.00
-7 -2 0 67.29 8.30
-7 -2 0 78.19 7.00
-7 -2 0 82.29 7.40
-7 -2 0 73.49 6.00
-7 -2 0 68.19 5.40
7 2 0 57.79 7.60
7 2 0 63.29 7.50
7 2 0 78.39 10.00
-8 -2 0 20.50 3.10
-8 -2 0 31.60 7.10
-8 -2 0 33.60 5.70
-8 -2 0 21.50 3.60
-8 -2 0 17.60 5.10
8 2 0 21.50 5.50
8 2 0 19.30 5.80
6 -3 0 340.67 21.70
6 -3 0 335.57 21.30
6 -3 0 326.27 21.50
6 -3 0 325.07 19.80
-6 3 0 343.27 21.90
-6 3 0 317.07 21.70
-6 3 0 391.56 25.10
-6 3 0 365.46 21.40
5 -3 0 227.48 15.70
5 -3 0 231.58 14.10
5 -3 0 245.38 15.40
5 -3 0 229.58 15.20
-5 3 0 241.38 15.30
-5 3 0 262.47 15.60
4 -3 0 88.69 7.00
4 -3 0 84.49 8.20
4 -3 0 91.99 7.00
4 -3 0 94.79 5.80
-4 3 0 94.59 9.30
-4 3 0 90.29 6.70
-4 3 0 91.09 6.90
-4 3 0 87.69 6.70
3 -3 0 216.88 12.80
3 -3 0 202.78 12.60
3 -3 0 218.48 12.70
-3 3 0 182.28 12.60
-3 3 0 200.88 12.60
-3 3 0 201.38 12.60
-3 3 0 188.48 14.60
2 -3 0 599.44 36.10
2 -3 0 651.73 36.30
2 -3 0 614.54 36.20
-2 3 0 595.44 36.10
-2 3 0 659.43 36.30
-2 3 0 578.54 37.80
-2 3 0 653.33 36.20
1 -3 0 71.29 5.10
1 -3 0 73.09 4.90
1 -3 0 75.79 4.90
-1 3 0 72.09 4.90
-1 3 0 74.29 5.10
-1 3 0 62.19 4.30
-1 3 0 76.59 4.90
0 -3 0 4621.04 276.07
0 -3 0 4878.81 308.47
0 3 0 4991.40 308.47
0 3 0 4564.54 275.87
-1 -3 0 4698.93 281.07
-1 -3 0 4082.79 246.98
1 3 0 4377.36 277.97
1 3 0 3976.00 246.98
-2 -3 0 22.00 2.20
-2 -3 0 21.50 1.80
-2 -3 0 26.10 2.40
2 3 0 25.40 2.30
2 3 0 24.00 2.50
2 3 0 21.90 1.90
2 3 0 25.90 2.60
-3 -3 0 7.00 1.60
-3 -3 0 8.40 1.80
3 3 0 4.90 1.60
3 3 0 6.30 1.60
3 3 0 5.80 1.10
3 3 0 4.10 1.80
-4 -3 0 2883.41 158.78
-4 -3 0 2525.05 158.68
-4 -3 0 2897.51 158.38
-5 -3 0 1066.29 61.89
-5 -3 0 999.10 62.29
-5 -3 0 1096.69 62.39
5 3 0 965.00 62.29
5 3 0 1145.29 62.49
5 3 0 1160.98 61.59
5 3 0 1062.59 62.49
-6 -3 0 81.19 7.20
-6 -3 0 86.39 7.10
-6 -3 0 75.29 6.10
-6 -3 0 72.49 7.60
-6 -3 0 81.49 6.10
6 3 0 73.89 5.70
6 3 0 80.09 7.20
6 3 0 76.99 7.10
6 3 0 76.39 7.20
-7 -3 0 36.10 5.40
-7 -3 0 47.80 5.40
-7 -3 0 36.80 4.10
-7 -3 0 36.20 4.40
-7 -3 0 39.90 6.60
7 3 0 31.30 5.40
7 3 0 29.80 5.30
7 3 0 39.50 5.90
-8 -3 0 76.29 9.50
-8 -3 0 77.29 8.30
-8 -3 0 92.79 8.40
-8 -3 0 59.29 6.20
-8 -3 0 80.09 6.30
8 3 0 71.99 8.50
8 3 0 74.39 11.40
8 3 0 76.39 8.80
6 -4 0 193.68 14.10
6 -4 0 218.48 14.70
6 -4 0 183.78 12.30
6 -4 0 217.78 14.50
-6 4 0 216.18 15.00
-6 4 0 204.68 14.90
-6 4 0 222.58 14.30
-6 4 0 224.58 17.40
5 -4 0 269.87 17.60
5 -4 0 258.87 18.00
5 -4 0 270.07 16.40
5 -4 0 283.67 17.70
-5 4 0 282.77 20.60
-5 4 0 299.47 18.10
-5 4 0 284.17 17.70
4 -4 0 8.50 1.80
4 -4 0 10.20 2.80
4 -4 0 10.40 3.20
4 -4 0 4.50 3.20
-4 4 0 6.40 2.70
-4 4 0 9.80 3.00
-4 4 0 6.50 3.30
-4 4 0 10.10 1.70
3 -4 0 239.88 14.00
3 -4 0 210.78 13.80
3 -4 0 234.08 13.80
-3 4 0 190.28 15.80
-3 4 0 218.18 13.90
-3 4 0 234.48 14.00
-3 4 0 203.68 13.80
2 -4 0 120.49 8.00
2 -4 0 118.99 8.10
2 -4 0 113.89 8.10
-2 4 0 124.09 7.30
-2 4 0 110.39 7.90
-2 4 0 131.09 8.10
-2 4 0 113.29 10.00
1 -4 0 310.57 18.90
1 -4 0 319.37 19.00
1 -4 0 318.27 18.90
-1 4 0 342.67 18.60
-1 4 0 305.87 18.90
-1 4 0 326.57 18.90
-1 4 0 292.67 19.00
0 -4 0 1993.10 114.69
0 -4 0 2023.80 114.59
0 4 0 1998.10 114.59
-1 -4 0 2643.64 164.28
-1 -4 0 2745.73 203.88
1 4 0 2935.71 204.78
1 4 0 2717.93 164.78
-2 -4 0 2.60 1.00
-2 -4 0 3.10 1.30
-2 -4 0 4.40 1.60
-2 -4 0 3.80 1.50
2 4 0 4.20 1.70
2 4 0 3.80 1.60
-3 -4 0 19.20 2.80
-3 -4 0 18.20 2.40
-3 -4 0 16.50 1.70
3 4 0 15.80 1.80
3 4 0 21.30 2.60
3 4 0 16.20 2.40
3 4 0 13.50 2.50
-4 -4 0 1729.23 99.19
-4 -4 0 1846.42 99.19
4 4 0 1816.02 99.19
4 4 0 1790.42 98.59
4 4 0 1552.64 99.29
4 4 0 1620.14 99.09
-5 -4 0 1428.86 76.59
-5 -4 0 1301.37 76.49
5 4 0 1219.08 76.39
5 4 0 1373.46 76.79
5 4 0 1191.58 75.29
5 4 0 1338.47 75.69
5 4 0 1400.76 76.59
-6 -4 0 7.10 3.20
-6 -4 0 6.30 2.20
-6 -4 0 2.50 3.10
-6 -4 0 9.00 3.70
6 4 0 8.90 3.20
6 4 0 4.30 2.10
6 4 0 4.80 3.40
6 4 0 1.40 3.20
-7 -4 0 19.20 4.70
-7 -4 0 24.50 4.60
-7 -4 0 24.60 4.70
-7 -4 0 25.70 5.40
-7 -4 0 25.70 3.50
7 4 0 29.90 5.20
7 4 0 15.20 4.60
7 4 0 18.30 4.60
-8 -4 0 70.69 8.60
-8 -4 0 64.99 8.00
-8 -4 0 90.59 8.20
-8 -4 0 77.19 6.30
-8 -4 0 53.69 6.00
8 4 0 67.49 8.40
8 4 0 73.39 8.10
8 4 0 71.99 8.40
5 -5 0 305.97 19.00
5 -5 0 296.97 19.20
5 -5 0 266.17 17.40
5 -5 0 282.77 18.70
-5 5 0 282.17 17.80
-5 5 0 305.07 19.30
-5 5 0 301.17 18.90
-5 5 0 302.77 22.00
-5 5 0 300.97 18.80
4 -5 0 38.80 4.60
4 -5 0 29.40 4.50
4 -5 0 23.20 4.00
4 -5 0 30.90 3.10
-4 5 0 32.10 4.70
-4 5 0 30.30 4.80
-4 5 0 28.20 3.40
-4 5 0 31.10 6.60
-4 5 0 28.80 4.20
3 -5 0 14.10 3.10
3 -5 0 20.40 3.70
-3 5 0 20.60 3.70
-3 5 0 15.90 3.30
-3 5 0 15.20 3.20
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3 -5 5 7.20 4.70
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2 -3 -8 10.20 2.20
2 -3 -8 9.70 2.10
2 -3 -8 10.50 2.40
2 -3 -8 5.80 3.60
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1 -3 -8 447.46 25.40
1 -3 -8 413.06 25.20
1 -3 -8 404.46 25.30
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0 -3 -8 207.48 11.90
0 -3 -8 195.28 11.80
0 -3 -8 198.78 11.80
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0 3 8 216.18 12.00
0 3 8 191.58 12.00
0 3 8 192.68 11.70
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1 3 8 4.40 3.60
1 3 8 2.60 2.10
1 3 8 2.10 1.30
1 3 8 4.10 1.50
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-2 -3 -8 237.18 15.10
-2 -3 -8 268.77 15.00
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2 3 8 265.57 15.10
2 3 8 254.27 15.20
2 3 8 263.07 17.50
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3 3 8 1420.86 90.29
3 3 8 1380.96 88.99
3 3 8 1652.13 89.09
3 3 8 1615.04 88.79
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4 3 8 1090.79 57.59
4 3 8 998.70 57.39
4 3 8 1030.90 58.79
-5 -3 -8 5.20 3.00
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5 3 8 12.00 2.30
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5 3 8 5.50 4.70
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6 3 8 14.60 2.60
6 3 8 14.40 3.60
6 3 8 10.90 3.80
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-7 -3 -8 304.87 19.20
-7 -3 -8 287.07 17.10
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7 3 8 277.27 19.60
7 3 8 282.07 17.80
4 -4 -8 71.19 6.20
4 -4 -8 61.49 9.50
4 -4 -8 69.79 6.40
4 -4 -8 75.09 6.80
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3 -4 -8 12.90 2.90
3 -4 -8 16.60 3.20
3 -4 -8 6.10 4.70
3 -4 -8 14.40 2.90
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2 -4 -8 -0.90 3.60
2 -4 -8 -0.60 2.10
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3 4 8 996.10 54.99
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5 4 8 13.10 3.00
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-6 -4 -8 27.90 4.50
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6 4 8 33.70 5.70
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6 4 8 23.10 4.70
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-7 -4 -8 237.78 14.40
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3 -5 -8 42.00 5.00
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2 -5 -8 0.40 2.60
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2 -5 -8 3.40 2.70
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1 -5 -8 6.40 2.40
1 -5 -8 8.70 2.40
1 -5 -8 3.50 2.60
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3 5 8 520.45 29.20
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4 5 8 614.54 37.60
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5 5 8 49.20 5.90
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-7 -5 -8 187.88 13.50
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7 5 8 195.08 13.70
2 -6 -8 23.30 3.60
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2 -6 -8 20.90 3.70
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1 -6 -8 1.70 2.40
1 -6 -8 0.70 2.70
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3 6 8 364.16 23.60
3 6 8 342.87 22.30
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4 6 8 806.72 48.40
4 6 8 786.12 47.40
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5 6 8 88.09 8.20
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3 7 8 57.79 5.90
3 7 8 57.79 7.10
3 7 8 44.60 6.40
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4 7 8 359.36 23.70
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5 7 8 95.19 8.80
5 7 8 80.89 8.20
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0 -5 9 16.70 3.40
0 -5 9 21.00 2.80
0 -5 9 11.90 3.40
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3 4 -9 83.79 7.70
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-3 -4 9 103.89 8.10
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2 4 -9 32.20 4.10
2 4 -9 42.90 6.60
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-2 -4 9 30.10 4.00
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1 4 -9 151.88 12.10
1 4 -9 149.49 9.60
1 4 -9 158.58 9.30
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0 -4 9 39.60 4.40
0 -4 9 46.20 5.20
0 -4 9 46.30 5.50
0 -4 9 42.50 4.60
0 -4 9 41.70 3.80
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1 -4 9 663.23 39.40
1 -4 9 653.53 41.20
1 -4 9 686.23 39.20
1 -4 9 701.53 39.40
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2 -4 9 191.48 12.80
2 -4 9 203.18 12.40
2 -4 9 156.58 14.00
2 -4 9 199.98 12.10
2 -4 9 167.78 12.90
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4 3 -9 280.87 16.50
4 3 -9 277.67 19.20
4 3 -9 263.67 17.10
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-4 -3 9 275.67 16.70
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3 3 -9 96.19 6.50
3 3 -9 102.29 9.40
3 3 -9 94.99 7.20
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-3 -3 9 108.99 7.40
-3 -3 9 104.69 6.40
-3 -3 9 95.29 6.80
2 3 -9 60.59 4.20
2 3 -9 47.40 4.80
2 3 -9 61.39 4.20
2 3 -9 50.49 6.40
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-2 -3 9 57.99 4.40
-2 -3 9 47.30 5.50
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1 3 -9 400.46 22.80
1 3 -9 359.66 23.20
1 3 -9 404.06 23.30
1 3 -9 390.16 25.20
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-1 -3 9 409.86 22.70
-1 -3 9 381.66 23.60
-1 -3 9 405.96 24.00
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0 3 -9 138.49 8.70
0 3 -9 145.19 8.90
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0 -3 9 134.29 8.80
0 -3 9 133.39 9.30
0 -3 9 122.29 10.00
0 -3 9 145.79 10.50
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-1 3 -9 440.06 26.90
-1 3 -9 449.36 25.90
1 -3 9 412.26 26.10
1 -3 9 475.75 25.90
1 -3 9 425.96 27.20
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-2 3 -9 378.06 22.70
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2 -3 9 405.36 23.00
2 -3 9 376.66 22.90
2 -3 9 396.76 22.90
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-3 3 -9 3.50 2.70
-3 3 -9 2.70 2.70
3 -3 9 1.90 4.20
3 -3 9 2.60 3.20
3 -3 9 8.40 4.00
3 -3 9 4.40 1.90
3 -3 9 6.20 4.70
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-4 3 -9 19.70 3.70
-4 3 -9 16.30 3.70
4 -3 9 24.50 3.50
4 -3 9 19.50 3.70
4 -3 9 18.70 5.20
4 -3 9 24.90 2.40
4 -3 9 15.90 4.10
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5 2 -9 544.55 33.60
-5 -2 9 580.64 33.90
-5 -2 9 570.34 34.90
-5 -2 9 580.64 33.40
-5 -2 9 564.34 33.30
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4 2 -9 749.92 45.30
4 2 -9 745.23 42.70
-4 -2 9 730.03 42.70
-4 -2 9 749.82 42.60
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3 2 -9 20.70 4.90
3 2 -9 16.30 2.00
3 2 -9 16.00 3.80
-3 -2 9 17.00 3.70
-3 -2 9 15.60 2.10
-3 -2 9 15.40 3.00
2 2 -9 63.99 6.70
2 2 -9 58.59 3.80
-2 -2 9 51.89 4.70
-2 -2 9 56.19 5.70
-2 -2 9 55.99 5.60
1 2 -9 436.86 29.60
1 2 -9 453.15 25.20
1 2 -9 418.86 24.60
-1 -2 9 424.36 25.80
-1 -2 9 429.36 25.20
-1 -2 9 405.56 25.60
0 2 -9 215.38 13.30
0 2 -9 229.68 15.50
0 2 -9 229.68 14.30
0 2 -9 227.68 13.70
0 -2 9 223.28 14.20
0 -2 9 240.38 14.70
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1 -2 9 555.74 32.10
1 -2 9 513.75 31.50
1 -2 9 582.34 31.60
1 -2 9 480.75 34.00
1 -2 9 555.94 33.00
-2 2 -9 477.45 31.10
-2 2 -9 530.55 28.50
-2 2 -9 512.15 28.30
2 -2 9 454.95 28.20
2 -2 9 431.06 29.40
2 -2 9 443.46 29.50
2 -2 9 471.35 28.30
2 -2 9 537.75 28.30
-3 2 -9 9.00 3.80
-3 2 -9 7.90 2.50
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3 -2 9 11.30 2.40
3 -2 9 11.10 2.50
3 -2 9 13.50 2.10
3 -2 9 8.80 4.00
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-4 2 -9 112.69 10.10
-4 2 -9 103.49 8.20
4 -2 9 104.29 9.10
4 -2 9 118.09 8.30
4 -2 9 112.89 8.00
4 -2 9 125.69 9.60
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-5 2 -9 341.57 22.70
-5 2 -9 335.97 21.00
-5 2 -9 353.86 21.10
5 -2 9 327.17 21.80
5 -2 9 310.77 20.60
5 -2 9 335.77 21.00
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5 1 -9 504.95 31.50
5 1 -9 475.55 28.70
-5 -1 9 474.05 29.10
-5 -1 9 454.95 28.40
-5 -1 9 518.75 30.20
-5 -1 9 481.95 28.50
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4 1 -9 994.90 57.69
4 1 -9 929.21 54.99
-4 -1 9 962.90 56.39
-4 -1 9 938.81 55.59
-4 -1 9 985.60 54.89
-4 -1 9 936.71 54.89
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3 1 -9 3.00 3.80
3 1 -9 4.50 1.50
-3 -1 9 4.10 3.80
-3 -1 9 2.30 1.10
-3 -1 9 3.30 2.60
-3 -1 9 4.20 1.10
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2 1 -9 97.19 8.30
-2 -1 9 81.99 6.40
-2 -1 9 86.79 6.90
1 1 -9 695.33 39.90
1 1 -9 722.63 38.70
-1 -1 9 608.74 38.80
-1 -1 9 626.24 38.50
-1 -1 9 654.63 39.00
0 1 -9 810.62 44.40
0 -1 9 696.73 44.00
0 -1 9 760.82 43.90
-1 1 -9 227.88 14.50
1 -1 9 225.58 13.70
1 -1 9 204.58 15.50
-2 1 -9 739.13 45.20
-2 1 -9 697.33 43.80
-2 1 -9 775.92 43.70
2 -1 9 832.52 43.60
2 -1 9 693.73 44.90
2 -1 9 801.12 44.00
2 -1 9 771.12 43.70
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-3 1 -9 0.30 1.90
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3 -1 9 2.80 1.70
3 -1 9 0.90 1.80
3 -1 9 -0.90 3.20
3 -1 9 -1.00 3.10
3 -1 9 1.10 1.80
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-4 1 -9 -2.40 2.30
-4 1 -9 2.70 3.50
4 -1 9 0.10 3.50
4 -1 9 1.50 2.20
4 -1 9 2.10 3.30
4 -1 9 -1.70 2.30
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-5 1 -9 326.17 20.00
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-5 1 -9 318.27 18.60
5 -1 9 255.17 22.40
5 -1 9 261.97 18.40
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-6 1 -9 249.58 15.90
6 -1 9 227.18 18.50
6 -1 9 272.17 16.20
6 -1 9 213.58 17.90
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-5 0 9 339.07 20.10
-5 0 9 312.87 20.30
-5 0 9 326.87 21.50
-5 0 9 348.17 22.30
-5 0 9 307.47 21.20
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4 0 -9 1057.59 59.79
4 0 -9 1062.89 62.49
-4 0 9 1015.60 61.09
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-4 0 9 1014.80 61.39
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3 0 -9 32.60 2.80
3 0 -9 38.10 5.90
3 0 -9 34.90 2.70
3 0 -9 27.30 2.30
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-3 0 9 20.60 5.30
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-3 0 9 34.70 2.60
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2 0 -9 205.28 13.80
-2 0 9 179.78 12.10
-2 0 9 175.08 14.10
-2 0 9 201.48 13.10
1 0 -9 592.04 34.00
1 0 -9 623.54 34.90
-1 0 9 592.84 34.70
-1 0 9 539.35 35.60
-1 0 9 523.35 33.50
-1 0 9 579.54 33.90
0 0 -9 1512.65 89.59
0 0 -9 1650.73 89.99
0 0 9 1499.55 89.19
0 0 9 1500.25 88.89
0 0 9 1589.84 89.19
-1 0 -9 27.30 4.20
-1 0 -9 42.80 4.70
-1 0 -9 33.60 3.70
1 0 9 45.20 4.10
1 0 9 36.90 3.60
1 0 9 36.10 6.40
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-2 0 -9 898.51 49.99
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6 2 11 271.87 16.90
2 -3 -11 162.08 9.70
2 -3 -11 151.08 10.30
-2 3 11 152.68 10.80
-2 3 11 159.78 12.70
-2 3 11 171.08 11.20
-2 3 11 138.49 9.80
-2 3 11 166.98 9.60
1 -3 -11 93.29 5.40
1 -3 -11 81.09 7.50
1 -3 -11 70.99 5.50
-1 3 11 81.49 8.70
-1 3 11 79.99 6.80
0 -3 -11 22.70 2.40
0 -3 -11 29.00 2.20
0 -3 -11 28.40 4.00
0 3 11 31.00 4.40
0 3 11 22.90 5.60
-1 -3 -11 337.97 20.40
-1 -3 -11 356.66 19.70
1 3 11 322.57 22.60
-2 -3 -11 996.20 55.59
-2 -3 -11 938.81 54.59
-2 -3 -11 1035.10 54.59
-2 -3 -11 850.61 55.89
2 3 11 1028.50 54.39
2 3 11 846.72 57.59
-3 -3 -11 232.08 15.70
-3 -3 -11 242.78 14.20
-3 -3 -11 251.37 14.40
3 3 11 214.58 17.10
3 3 11 233.28 14.70
-4 -3 -11 32.80 4.80
-4 -3 -11 31.70 3.60
4 3 11 31.20 3.90
4 3 11 32.00 3.60
4 3 11 30.10 6.40
-5 -3 -11 29.90 4.90
-5 -3 -11 20.60 3.90
5 3 11 22.00 3.50
5 3 11 28.70 6.50
-6 -3 -11 251.37 16.50
-6 -3 -11 256.57 15.90
-6 -3 -11 251.77 15.20
6 3 11 245.88 16.70
6 3 11 266.57 16.00
6 3 11 249.18 16.00
2 -4 -11 58.29 5.50
2 -4 -11 65.09 5.60
2 -4 -11 50.19 7.00
2 -4 -11 62.69 4.90
-2 4 11 61.29 5.90
-2 4 11 42.80 5.40
-2 4 11 52.59 5.50
-2 4 11 56.49 7.80
-2 4 11 56.89 4.70
1 -4 -11 33.50 5.10
1 -4 -11 32.80 3.40
1 -4 -11 35.30 3.90
-1 4 11 35.20 6.40
-1 4 11 32.10 3.30
-1 4 11 32.20 4.30
0 -4 -11 0.30 1.70
0 -4 -11 4.00 2.00
0 -4 -11 3.00 2.30
0 4 11 2.40 4.60
0 4 11 4.80 1.90
0 4 11 0.80 1.60
0 4 11 1.20 3.10
-1 -4 -11 229.08 13.50
-1 -4 -11 225.58 13.40
1 4 11 203.18 14.20
1 4 11 223.38 13.30
-2 -4 -11 752.22 41.10
-2 -4 -11 726.43 41.10
-2 -4 -11 757.12 41.10
2 4 11 635.04 43.90
2 4 11 667.53 41.00
-3 -4 -11 296.67 18.70
-3 -4 -11 300.07 20.00
-3 -4 -11 321.37 18.70
3 4 11 338.77 18.70
3 4 11 297.97 21.00
3 4 11 309.17 18.70
-4 -4 -11 0.10 2.50
-4 -4 -11 9.00 2.40
-4 -4 -11 7.80 3.50
4 4 11 5.10 2.50
-5 -4 -11 8.00 3.30
-5 -4 -11 17.80 3.00
-5 -4 -11 11.20 3.80
5 4 11 9.70 2.30
5 4 11 5.80 5.20
5 4 11 17.30 5.10
5 4 11 5.20 3.20
1 -5 -11 45.10 5.50
1 -5 -11 57.69 5.70
1 -5 -11 53.49 5.00
-1 5 11 57.99 5.10
-1 5 11 48.30 5.60
-1 5 11 49.70 4.80
-1 5 11 63.49 5.40
-1 5 11 51.29 7.70
0 -5 -11 28.80 3.70
0 -5 -11 18.20 2.90
0 5 11 20.60 5.70
0 5 11 24.30 4.10
0 5 11 18.90 2.80
0 5 11 22.30 3.40
-1 -5 -11 70.39 5.70
-1 -5 -11 72.49 5.30
-1 -5 -11 72.69 5.80
1 5 11 69.79 5.60
1 5 11 79.29 8.70
1 5 11 85.49 6.00
-2 -5 -11 457.85 26.30
-2 -5 -11 455.95 26.70
2 5 11 473.35 26.80
2 5 11 418.96 26.60
-3 -5 -11 206.48 12.70
-3 -5 -11 196.78 12.60
3 5 11 208.38 12.80
3 5 11 198.28 12.60
3 5 11 183.08 14.90
-4 -5 -11 3.60 2.40
-4 -5 -11 -1.20 2.50
4 5 11 2.50 3.20
4 5 11 -0.80 4.70
4 5 11 -2.50 2.50
-5 -5 -11 4.20 3.60
-5 -5 -11 -1.50 3.20
-5 -5 -11 11.90 2.90
5 5 11 4.20 5.20
5 5 11 9.30 2.90
5 5 11 -1.90 3.10
-1 -6 -11 32.60 4.20
-1 -6 -11 36.30 3.20
-1 -6 -11 35.00 5.40
1 6 11 28.30 3.80
1 6 11 47.50 4.60
1 6 11 38.30 7.10
-2 -6 -11 322.27 19.00
-2 -6 -11 321.07 19.80
-2 -6 -11 304.87 19.80
2 6 11 361.16 21.10
2 6 11 326.87 20.00
-3 -6 -11 282.87 18.00
-3 -6 -11 308.37 18.20
3 6 11 289.67 18.70
3 6 11 290.07 18.20
3 6 11 288.57 20.40
-4 -6 -11 13.10 3.40
4 6 11 15.40 4.00
4 6 11 21.60 6.10
4 6 11 16.90 3.40
0 2 -12 291.57 20.20
0 2 -12 297.87 20.20
0 -2 12 284.87 18.90
0 -2 12 284.47 18.20
-1 2 -12 102.09 8.70
-1 2 -12 90.89 9.80
1 -2 12 117.09 7.90
1 -2 12 93.29 8.70
2 1 -12 470.25 27.90
2 1 -12 431.96 24.50
-2 -1 12 361.46 25.70
-2 -1 12 406.36 25.20
1 1 -12 8.20 2.70
1 1 -12 11.70 4.90
-1 -1 12 10.00 3.20
-1 -1 12 12.80 3.80
-1 -1 12 9.60 3.80
0 1 -12 427.26 27.00
0 1 -12 452.15 25.80
0 -1 12 401.76 25.90
0 -1 12 390.26 25.40
-1 1 -12 116.19 10.10
-1 1 -12 111.09 9.40
1 -1 12 109.09 9.40
1 -1 12 116.79 8.40
-2 1 -12 14.20 4.70
-2 1 -12 15.30 4.90
2 -1 12 11.10 4.50
2 -1 12 19.80 3.50
-3 1 -12 65.49 8.30
-3 1 -12 73.79 5.00
-3 1 -12 82.69 6.40
3 -1 12 64.79 7.80
2 0 -12 612.24 37.10
2 0 -12 617.24 34.60
-2 0 12 570.44 35.60
-2 0 12 551.24 37.70
-2 0 12 592.94 35.00
1 0 -12 368.26 20.50
1 0 -12 331.27 21.80
-1 0 12 307.87 20.40
-1 0 12 311.07 23.20
-1 0 12 305.97 20.00
0 0 -12 174.28 12.30
0 0 -12 198.18 13.20
0 0 12 154.68 11.40
0 0 12 161.48 12.10
0 0 12 175.08 11.80
-1 0 -12 234.98 15.30
-1 0 -12 214.38 15.20
1 0 12 205.78 14.50
1 0 12 214.88 14.00
-2 0 -12 54.39 6.80
-2 0 -12 52.09 6.30
2 0 12 49.10 6.10
-3 0 -12 -3.20 4.00
3 0 12 -4.10 3.80
-4 0 -12 405.66 25.20
-4 0 -12 346.87 22.60
-4 0 -12 352.56 24.20
4 0 12 409.16 24.30
4 0 12 410.66 22.60
2 -1 -12 535.95 32.60
2 -1 -12 527.55 30.80
-2 1 12 501.35 30.70
-2 1 12 485.25 33.30
1 -1 -12 410.76 25.80
1 -1 -12 431.56 25.00
-1 1 12 409.26 24.40
-1 1 12 356.56 26.90
0 -1 -12 123.69 9.30
0 -1 -12 107.99 8.90
0 1 12 101.39 11.20
0 1 12 98.39 8.10
-1 -1 -12 149.88 10.80
-1 -1 -12 155.48 11.20
1 1 12 153.28 10.60
1 1 12 116.59 12.50
-2 -1 -12 82.79 7.80
-2 -1 -12 74.89 6.80
2 1 12 73.89 6.90
2 1 12 68.39 9.30
-3 -1 -12 14.80 4.50
-3 -1 -12 16.50 3.60
3 1 12 11.10 4.10
-4 -1 -12 343.87 22.60
-4 -1 -12 327.57 21.50
-4 -1 -12 396.96 21.80
4 1 12 366.26 21.40
4 1 12 405.26 23.20
2 -2 -12 388.06 25.30
2 -2 -12 446.56 27.20
-2 2 12 413.26 27.60
-2 2 12 419.26 25.20
1 -2 -12 652.03 39.50
1 -2 -12 624.24 38.70
-1 2 12 645.54 38.40
-1 2 12 679.53 40.90
0 -2 -12 23.80 4.10
0 -2 -12 23.30 5.80
0 2 12 21.80 3.90
0 2 12 21.10 6.10
-1 -2 -12 194.48 13.60
-1 -2 -12 213.38 13.10
1 2 12 175.28 15.00
-2 -2 -12 94.89 7.90
-2 -2 -12 91.19 6.70
2 2 12 73.99 9.30
2 2 12 90.29 7.40
-3 -2 -12 86.19 7.90
-3 -2 -12 69.59 5.80
-3 -2 -12 88.09 6.50
3 2 12 77.79 9.70
3 2 12 81.39 7.00
-4 -2 -12 197.68 13.10
-4 -2 -12 160.28 10.40
-4 -2 -12 160.28 10.60
-4 -2 -12 151.68 10.50
4 2 12 179.88 11.70
4 2 12 188.48 14.50
4 2 12 158.78 10.30
4 2 12 168.08 10.40
-5 -2 -12 320.97 21.50
-5 -2 -12 285.57 18.20
-5 -2 -12 288.37 18.00
-5 -2 -12 300.57 18.00
5 2 12 299.27 18.00
5 2 12 274.87 18.10
5 2 12 305.97 18.80
1 -3 -12 733.33 46.90
-1 3 12 871.21 46.20
-1 3 12 752.52 48.10
0 -3 -12 10.00 3.00
0 3 12 9.40 5.30
0 3 12 5.20 3.30
-1 -3 -12 155.08 10.90
1 3 12 142.39 12.50
-2 -3 -12 112.29 9.00
2 3 12 105.79 10.60
-3 -3 -12 218.18 13.20
-3 -3 -12 201.18 15.10
-3 -3 -12 236.58 13.30
3 3 12 223.58 14.20
-4 -3 -12 73.89 7.60
-4 -3 -12 89.99 5.80
4 3 12 81.29 6.40
4 3 12 59.89 8.80
4 3 12 65.79 5.50
-5 -3 -12 324.87 21.50
-5 -3 -12 267.07 18.30
-5 -3 -12 308.97 18.10
5 3 12 257.07 18.10
5 3 12 320.07 18.10
5 3 12 283.07 21.00
5 3 12 313.67 18.40
0 -4 -12 81.09 5.70
0 -4 -12 79.19 6.30
0 -4 -12 86.99 5.50
0 4 12 81.99 5.60
0 4 12 65.99 8.80
0 4 12 80.79 6.80
-1 -4 -12 67.59 4.80
-1 -4 -12 70.39 4.70
1 4 12 51.29 8.00
-2 -4 -12 67.39 5.00
-2 -4 -12 76.59 5.10
2 4 12 64.99 8.60
2 4 12 67.79 6.00
2 4 12 73.59 4.90
-3 -4 -12 372.46 21.90
-3 -4 -12 345.17 21.90
-3 -4 -12 330.07 23.30
3 4 12 391.86 21.90
3 4 12 403.96 22.00
-4 -4 -12 19.80 4.40
-4 -4 -12 19.80 3.10
4 4 12 20.60 3.10
4 4 12 17.00 6.20
4 4 12 24.90 3.30
-1 -5 -12 71.79 5.60
-1 -5 -12 68.49 5.20
1 5 12 64.39 8.60
1 5 12 67.09 5.20
1 5 12 65.89 5.40
-2 -5 -12 27.80 3.50
-2 -5 -12 25.10 2.80
-2 -5 -12 20.50 3.00
2 5 12 29.20 3.60
2 5 12 19.00 2.80
2 5 12 24.00 6.60
-3 -5 -12 329.77 19.60
-3 -5 -12 328.27 19.60
3 5 12 308.87 19.50
3 5 12 344.17 19.70
3 5 12 304.97 22.10
-4 -5 -12 6.90 6.50
-4 -5 -12 2.00 2.70
-4 -5 -12 11.40 3.50
4 5 12 5.80 2.60
4 5 12 0.70 2.60
4 5 12 0.40 5.10
0 0 -13 112.09 9.50
0 0 -13 128.39 10.50
0 0 13 116.39 9.50
0 0 13 107.29 9.00
-1 0 -13 192.08 14.20
-1 0 -13 202.98 14.50
1 0 13 192.18 13.70
-2 0 -13 95.79 10.30
-2 0 -13 89.39 8.90
2 0 13 78.89 8.20
0 -1 -13 60.69 6.80
0 -1 -13 73.39 7.30
0 1 13 66.89 9.90
0 1 13 56.59 5.90
-1 -1 -13 240.38 15.90
-1 -1 -13 234.98 16.10
1 1 13 227.28 15.60
1 1 13 227.88 18.30
-2 -1 -13 157.68 11.30
-2 -1 -13 169.28 12.20
2 1 13 136.09 11.30
-3 -1 -13 179.58 12.10
-3 -1 -13 175.98 13.20
3 1 13 149.29 12.20
0 -2 -13 17.70 4.10
0 -2 -13 10.30 3.40
0 2 13 7.50 3.60
0 2 13 9.40 6.30
-1 -2 -13 164.18 12.90
-1 -2 -13 196.38 12.50
-2 -2 -13 190.88 11.70
-2 -2 -13 180.58 13.00
2 2 13 169.98 12.30
2 2 13 152.28 14.30
-3 -2 -13 132.49 8.30
-3 -2 -13 128.29 10.20
-3 -2 -13 105.79 8.00
3 2 13 114.59 9.30
3 2 13 125.09 11.90
-1 -3 -13 82.89 7.10
1 3 13 66.19 8.80
-2 -3 -13 120.79 9.70
2 3 13 115.89 11.60
-3 -3 -13 82.59 7.70
3 3 13 70.89 9.80
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 4133
_shelx_res_file
;
TITL 1AEMC_a.res in P-1
shelx.res
created by SHELXL-2019/3 at 15:56:08 on 27-Sep-2023
CELL 0.71073 7.1291 7.1662 11.0151 77.704 80.079 72.371
ZERR 2.00 0.0002 0.0002 0.0003 0.001 0.001 0.001
LATT 1
SFAC C H N BR O CD
UNIT 12 28 4 4 2 2
MERG 2
OMIT 1 0 0
OMIT 0 1 0
OMIT 0 1 1
EQIV $2 -x+1, -y+1, -z+1
HTAB C1 O1_$2
HTAB C3 Br1
EQIV $3 x, y+1, z
HTAB C4 Br1_$3
EQIV $4 x-1, y, z
HTAB N2 Br2_$4
EQIV $5 -x+1, -y, -z
HTAB N2 Br1_$5
DFIX 0.89 0.02 N2 H2C N2 H2D
FMAP 2
PLAN 10
SIZE 0.114 0.247 0.340
ACTA
BOND $H
CONF
L.S. 5
TEMP 26.00
WGHT 0.037400 0.261500
EXTI 0.021125
FVAR 0.53767
CD1 6 0.454541 0.037858 0.313466 11.00000 0.02513 0.02516 =
0.02109 -0.00328 -0.00275 -0.00408
C1 1 0.288536 0.570938 0.411049 11.00000 0.03168 0.02766 =
0.02943 -0.00895 -0.00075 -0.00843
AFIX 23
H1A 2 0.194661 0.659545 0.462766 11.00000 -1.20000
H1B 2 0.346397 0.448474 0.465409 11.00000 -1.20000
AFIX 0
C2 1 0.180124 0.526202 0.319115 11.00000 0.02249 0.02518 =
0.02914 -0.00665 -0.00071 -0.00483
AFIX 23
H2A 2 0.083408 0.458664 0.364667 11.00000 -1.20000
H2B 2 0.109445 0.649989 0.271196 11.00000 -1.20000
AFIX 0
C3 1 0.477043 0.495544 0.174729 11.00000 0.03341 0.02161 =
0.02912 -0.00327 0.00582 -0.00999
AFIX 23
H3A 2 0.420658 0.621541 0.123058 11.00000 -1.20000
H3B 2 0.573036 0.411330 0.121325 11.00000 -1.20000
AFIX 0
C4 1 0.579342 0.530068 0.272693 11.00000 0.02246 0.02236 =
0.04585 -0.00744 0.00052 -0.00502
AFIX 23
H4A 2 0.636222 0.404231 0.324354 11.00000 -1.20000
H4B 2 0.686152 0.587572 0.232689 11.00000 -1.20000
AFIX 0
C5 1 0.209678 0.387167 0.131739 11.00000 0.04585 0.02599 =
0.02364 0.00069 -0.01574 -0.00845
AFIX 23
H5A 2 0.304928 0.335536 0.064300 11.00000 -1.20000
H5B 2 0.132830 0.519547 0.098435 11.00000 -1.20000
AFIX 0
C6 1 0.073004 0.255840 0.177285 11.00000 0.03128 0.03003 =
0.04119 -0.00872 -0.01340 -0.00403
AFIX 23
H6A 2 -0.019161 0.302997 0.247194 11.00000 -1.20000
H6B 2 -0.002850 0.261386 0.110827 11.00000 -1.20000
AFIX 0
N1 3 0.317974 0.400157 0.232271 11.00000 0.02707 0.02127 =
0.02102 -0.00385 -0.00133 -0.00785
N2 3 0.187891 0.050897 0.216366 11.00000 0.03305 0.02556 =
0.03196 -0.00508 -0.00115 -0.01004
H2C 2 0.109544 -0.015667 0.266298 11.00000 -1.20000
H2D 2 0.244990 -0.000948 0.150351 11.00000 -1.20000
BR1 4 0.722679 -0.018848 0.113919 11.00000 0.03434 0.03958 =
0.02838 -0.01140 0.00469 -0.01053
BR2 4 0.764994 -0.042929 0.453833 11.00000 0.02187 0.03721 =
0.02266 -0.00454 -0.00125 -0.00738
O1 5 0.442135 0.661004 0.349408 11.00000 0.02939 0.02357 =
0.03971 -0.00980 -0.00443 -0.00692
HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00
REM 1AEMC_a.res in P-1
REM wR2 = 0.0591, GooF = S = 1.075, Restrained GooF = 1.075 for all data
REM R1 = 0.0241 for 1902 Fo > 4sig(Fo) and 0.0250 for all 1969 data
REM 116 parameters refined using 2 restraints
END
WGHT 0.0374 0.2616
REM Highest difference peak 0.855, deepest hole -0.694, 1-sigma level 0.183
Q1 1 0.6318 0.0361 0.4057 11.00000 0.05 0.85
Q2 1 0.5881 -0.0527 0.3604 11.00000 0.05 0.83
Q3 1 0.6599 -0.0338 0.5675 11.00000 0.05 0.78
Q4 1 0.3441 0.0536 0.2950 11.00000 0.05 0.78
Q5 1 0.5571 0.5262 0.2197 11.00000 0.05 0.77
Q6 1 0.8669 -0.0873 0.4726 11.00000 0.05 0.74
Q7 1 0.6209 0.0064 0.0832 11.00000 0.05 0.70
Q8 1 0.6229 -0.0235 0.2863 11.00000 0.05 0.65
Q9 1 0.2883 0.0339 0.2344 11.00000 0.05 0.59
Q10 1 0.3321 0.5329 0.4371 11.00000 0.05 0.58
;
_shelx_res_checksum 42287
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
Cd Cd1 0.45454(3) 0.03786(3) 0.31347(2) 0.02454(11) Uani d 1 . .
C C1 0.2885(5) 0.5709(4) 0.4110(3) 0.0293(6) Uani d 1 . .
H H1A 0.194661 0.659545 0.462766 0.035 Uiso calc 1 . .
H H1B 0.346397 0.448474 0.465409 0.035 Uiso calc 1 . .
C C2 0.1801(4) 0.5262(4) 0.3191(3) 0.0260(6) Uani d 1 . .
H H2A 0.083408 0.458664 0.364667 0.031 Uiso calc 1 . .
H H2B 0.109445 0.649989 0.271196 0.031 Uiso calc 1 . .
C C3 0.4770(5) 0.4955(4) 0.1747(3) 0.0289(6) Uani d 1 . .
H H3A 0.420658 0.621541 0.123058 0.035 Uiso calc 1 . .
H H3B 0.573036 0.411330 0.121325 0.035 Uiso calc 1 . .
C C4 0.5793(4) 0.5301(4) 0.2727(3) 0.0308(6) Uani d 1 . .
H H4A 0.636222 0.404231 0.324354 0.037 Uiso calc 1 . .
H H4B 0.686152 0.587572 0.232689 0.037 Uiso calc 1 . .
C C5 0.2097(5) 0.3872(4) 0.1317(3) 0.0315(6) Uani d 1 . .
H H5A 0.304928 0.335536 0.064300 0.038 Uiso calc 1 . .
H H5B 0.132830 0.519547 0.098435 0.038 Uiso calc 1 . .
C C6 0.0730(5) 0.2558(5) 0.1773(3) 0.0336(7) Uani d 1 . .
H H6A -0.019161 0.302997 0.247194 0.040 Uiso calc 1 . .
H H6B -0.002850 0.261386 0.110827 0.040 Uiso calc 1 . .
N N1 0.3180(3) 0.4002(3) 0.2323(2) 0.0230(5) Uani d 1 . .
N N2 0.1879(4) 0.0509(4) 0.2164(3) 0.0301(5) Uani d 1 . .
H H2C 0.110(5) -0.016(5) 0.266(3) 0.036 Uiso d 1 . .
H H2D 0.245(5) -0.001(5) 0.150(2) 0.036 Uiso d 1 . .
Br Br1 0.72268(5) -0.01885(5) 0.11392(3) 0.03420(12) Uani d 1 . .
Br Br2 0.76499(4) -0.04293(4) 0.45383(3) 0.02768(11) Uani d 1 . .
O O1 0.4421(3) 0.6610(3) 0.3494(2) 0.0302(5) Uani 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
Cd1 0.02513(15) 0.02516(15) 0.02109(14) -0.00408(9) -0.00275(9) -0.00328(9)
C1 0.0317(15) 0.0277(14) 0.0294(15) -0.0084(12) -0.0008(12) -0.0089(12)
C2 0.0225(14) 0.0252(14) 0.0291(15) -0.0048(11) -0.0007(11) -0.0066(11)
C3 0.0334(15) 0.0216(14) 0.0291(15) -0.0100(12) 0.0058(12) -0.0033(11)
C4 0.0225(14) 0.0224(14) 0.0459(19) -0.0050(11) 0.0005(12) -0.0074(12)
C5 0.0458(18) 0.0260(14) 0.0236(15) -0.0084(13) -0.0157(13) 0.0007(11)
C6 0.0313(16) 0.0300(15) 0.0412(18) -0.0040(13) -0.0134(13) -0.0087(13)
N1 0.0271(12) 0.0213(11) 0.0210(12) -0.0079(9) -0.0013(9) -0.0039(9)
N2 0.0330(14) 0.0256(13) 0.0320(14) -0.0100(10) -0.0012(11) -0.0051(10)
Br1 0.03434(19) 0.0396(2) 0.02838(19) -0.01053(14) 0.00469(13) -0.01140(13)
Br2 0.02187(17) 0.03721(19) 0.02266(17) -0.00738(12) -0.00125(11) -0.00454(12)
O1 0.0294(11) 0.0236(10) 0.0397(12) -0.0069(8) -0.0044(9) -0.0098(8)
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'
Br Br -0.2901 2.4595 '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
N2 Cd1 N1 . . 76.06(8) ?
N2 Cd1 Br1 . . 95.75(7) ?
N1 Cd1 Br1 . . 93.36(5) ?
N2 Cd1 Br2 . 2_656 93.03(7) ?
N1 Cd1 Br2 . 2_656 95.76(5) ?
Br1 Cd1 Br2 . 2_656 168.635(14) ?
N2 Cd1 Br2 . . 169.58(6) ?
N1 Cd1 Br2 . . 113.54(5) ?
Br1 Cd1 Br2 . . 87.915(11) ?
Br2 Cd1 Br2 2_656 . 82.231(10) ?
O1 C1 C2 . . 112.1(2) ?
O1 C1 H1A . . 109.2 ?
C2 C1 H1A . . 109.2 ?
O1 C1 H1B . . 109.2 ?
C2 C1 H1B . . 109.2 ?
H1A C1 H1B . . 107.9 ?
N1 C2 C1 . . 111.7(2) ?
N1 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
N1 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
N1 C3 C4 . . 111.2(2) ?
N1 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
N1 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
O1 C4 C3 . . 110.4(2) ?
O1 C4 H4A . . 109.6 ?
C3 C4 H4A . . 109.6 ?
O1 C4 H4B . . 109.6 ?
C3 C4 H4B . . 109.6 ?
H4A C4 H4B . . 108.1 ?
N1 C5 C6 . . 112.6(2) ?
N1 C5 H5A . . 109.1 ?
C6 C5 H5A . . 109.1 ?
N1 C5 H5B . . 109.1 ?
C6 C5 H5B . . 109.1 ?
H5A C5 H5B . . 107.8 ?
N2 C6 C5 . . 110.0(3) ?
N2 C6 H6A . . 109.7 ?
C5 C6 H6A . . 109.7 ?
N2 C6 H6B . . 109.7 ?
C5 C6 H6B . . 109.7 ?
H6A C6 H6B . . 108.2 ?
C3 N1 C2 . . 108.2(2) ?
C3 N1 C5 . . 108.8(2) ?
C2 N1 C5 . . 109.6(2) ?
C3 N1 Cd1 . . 111.83(17) ?
C2 N1 Cd1 . . 118.18(17) ?
C5 N1 Cd1 . . 99.75(16) ?
C6 N2 Cd1 . . 111.49(18) ?
C6 N2 H2C . . 109(2) ?
Cd1 N2 H2C . . 111(2) ?
C6 N2 H2D . . 109(2) ?
Cd1 N2 H2D . . 102(2) ?
H2C N2 H2D . . 114(3) ?
Cd1 Br2 Cd1 2_656 . 97.768(10) ?
C4 O1 C1 . . 108.9(2) ?
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
Cd1 N2 . 2.306(3) ?
Cd1 N1 . 2.504(2) ?
Cd1 Br1 . 2.6670(3) ?
Cd1 Br2 2_656 2.7647(3) ?
Cd1 Br2 . 2.7651(3) ?
C1 O1 . 1.436(4) ?
C1 C2 . 1.511(4) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 N1 . 1.484(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 N1 . 1.481(3) ?
C3 C4 . 1.501(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 O1 . 1.431(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 N1 . 1.488(4) ?
C5 C6 . 1.508(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 N2 . 1.462(4) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
N2 H2C . 0.886(18) ?
N2 H2D . 0.868(18) ?
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
_geom_hbond_publ_flag
C1 H1B O1 2_666 0.97 2.59 3.370(4) 137.5 yes
C3 H3B Br1 . 0.97 2.96 3.720(3) 136.6 yes
C4 H4B Br1 1_565 0.97 2.91 3.678(3) 136.5 yes
N2 H2C Br2 1_455 0.886(18) 2.95(2) 3.761(3) 153(3) yes
N2 H2D Br1 2_655 0.868(18) 2.86(2) 3.628(3) 149(3) 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
O1 C1 C2 N1 . . . . 55.6(3) ?
N1 C3 C4 O1 . . . . -61.5(3) ?
N1 C5 C6 N2 . . . . -64.4(3) ?
C4 C3 N1 C2 . . . . 55.7(3) ?
C4 C3 N1 C5 . . . . 174.7(2) ?
C4 C3 N1 Cd1 . . . . -76.1(2) ?
C1 C2 N1 C3 . . . . -52.6(3) ?
C1 C2 N1 C5 . . . . -171.1(2) ?
C1 C2 N1 Cd1 . . . . 75.7(3) ?
C6 C5 N1 C3 . . . . 168.3(2) ?
C6 C5 N1 C2 . . . . -73.6(3) ?
C6 C5 N1 Cd1 . . . . 51.1(3) ?
C5 C6 N2 Cd1 . . . . 37.3(3) ?
C3 C4 O1 C1 . . . . 61.1(3) ?
C2 C1 O1 C4 . . . . -58.5(3) ?