#------------------------------------------------------------------------------
#$Date: 2023-08-11 04:53:38 +0300 (Fri, 11 Aug 2023) $
#$Revision: 285618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022832.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_2022832
loop_
_publ_author_name
'Chidambaranathan, Balasubramanian'
'Sivaraj, Settu'
'Vijayamathubalan, Pandy'
'Selvakumar, Shanmugam'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of
bis[4-(2-aminoethyl)morpholine-\k2 N,N′]diaquanickel(II)
dichloride
;
_journal_coeditor_code XI2027
_journal_issue 3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 226
_journal_page_last 230
_journal_paper_doi 10.1107/S2056989023001470
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '[Ni (C6 H14 N2 O)2 (H2 O)2] Cl2'
_chemical_formula_moiety 'C12 H32 N4 Ni O4 2+, 2(Cl -)'
_chemical_formula_sum 'C12 H32 Cl2 N4 Ni O4'
_chemical_formula_weight 426.02
_chemical_name_systematic
;
Bis[4-(2-aminoethyl)morpholine-\k^2^N,N']diaquanickel(II)
dichloride
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 107.4150(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.6495(4)
_cell_length_b 8.6593(4)
_cell_length_c 13.1882(6)
_cell_measurement_reflns_used 9948
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 70.09
_cell_measurement_theta_min 6.20
_cell_volume 942.50(8)
_computing_cell_refinement
;
APEX3/SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2016)
;
_computing_molecular_graphics 'PLATON (Spek, 2020)'
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method '\w and \f scan'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'micro-focus sealed tube'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0430
_diffrn_reflns_av_unetI/netI 0.0298
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 15220
_diffrn_reflns_theta_full 65.991
_diffrn_reflns_theta_max 65.991
_diffrn_reflns_theta_min 6.204
_exptl_absorpt_coefficient_mu 4.297
_exptl_absorpt_correction_T_max 0.6219
_exptl_absorpt_correction_T_min 0.4527
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.501
_exptl_crystal_description block
_exptl_crystal_F_000 452
_exptl_crystal_size_max 0.178
_exptl_crystal_size_mid 0.153
_exptl_crystal_size_min 0.098
_refine_diff_density_max 0.695
_refine_diff_density_min -0.385
_refine_ls_extinction_coef 0.0076(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.080
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 143
_refine_ls_number_reflns 1632
_refine_ls_number_restraints 113
_refine_ls_restrained_S_all 1.112
_refine_ls_R_factor_all 0.0598
_refine_ls_R_factor_gt 0.0588
_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^)+(0.0874P)^2^+1.7374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1642
_refine_ls_wR_factor_ref 0.1653
_reflns_number_gt 1564
_reflns_number_total 1632
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file xi2027sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2022832
_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 0.515
_shelx_estimated_absorpt_t_max 0.678
_shelx_hkl_file
;
1 0 0 0.10 0.10
-1 0 0 0.10 0.10
2 0 0 406.76 23.20
3 0 0 0.00 0.20
-3 0 0 0.30 0.20
-3 0 0 0.40 0.30
3 0 0 0.50 0.30
4 0 0 1.50 0.40
-4 0 0 1.60 0.50
-4 0 0 2.10 0.70
-4 0 0 1.50 0.40
-4 0 0 0.60 0.40
5 0 0 -0.20 0.30
5 0 0 0.70 0.50
-5 0 0 -0.20 0.50
-5 0 0 0.80 0.40
-5 0 0 0.20 0.30
5 0 0 0.10 0.40
-5 0 0 0.10 0.30
-5 0 0 0.20 0.40
-5 0 0 -0.10 0.30
-6 0 0 39.10 3.30
-6 0 0 42.60 3.40
6 0 0 42.80 3.10
-6 0 0 40.00 3.70
-6 0 0 34.90 3.00
-6 0 0 39.90 3.00
-6 0 0 38.50 3.00
6 0 0 39.30 3.30
-6 0 0 39.40 2.80
7 0 0 0.80 0.70
-7 0 0 0.40 0.50
-7 0 0 2.00 0.70
-7 0 0 0.10 0.60
-7 0 0 -0.40 0.80
7 0 0 1.30 0.70
-7 0 0 0.20 0.60
-7 0 0 0.70 0.80
-8 0 0 56.29 4.30
-8 0 0 55.99 3.90
-8 0 0 47.50 4.50
-8 0 0 48.30 4.00
-9 0 0 0.70 0.50
-9 0 0 -0.20 0.60
9 0 0 0.10 0.40
-9 0 0 0.00 0.50
-10 0 0 1.20 0.40
-10 0 0 1.70 0.80
0 1 0 1.80 0.20
-1 -1 0 1747.83 105.09
1 -1 0 1778.42 99.69
-1 1 0 1778.32 105.09
1 1 0 1737.93 99.59
-2 -1 0 1513.45 95.59
2 -1 0 1489.75 85.09
-2 1 0 1522.35 94.29
2 1 0 1464.35 84.99
-3 -1 0 15.70 1.20
3 -1 0 14.40 1.30
-3 -1 0 17.50 1.30
-3 -1 0 15.00 1.30
3 -1 0 15.10 1.30
-3 1 0 14.10 1.20
-3 1 0 18.20 1.40
3 1 0 15.90 1.20
-3 1 0 14.90 1.20
3 1 0 16.90 1.30
-4 -1 0 624.34 35.10
-4 -1 0 588.64 35.50
-4 -1 0 600.74 34.90
-4 -1 0 584.74 35.00
4 -1 0 627.14 34.90
4 -1 0 611.54 35.10
-4 1 0 612.44 35.00
-4 1 0 641.64 35.00
4 1 0 635.44 35.00
-4 1 0 600.54 34.90
4 1 0 603.64 35.00
-5 -1 0 213.48 12.10
-5 -1 0 201.78 12.00
-5 -1 0 198.98 12.40
-5 -1 0 199.88 12.70
5 -1 0 198.18 12.10
5 -1 0 197.08 11.90
5 -1 0 214.68 12.20
-5 -1 0 216.28 12.00
-5 -1 0 215.48 12.20
5 1 0 200.78 12.40
-5 1 0 202.18 12.00
5 1 0 213.38 12.10
-5 1 0 176.58 11.80
-5 1 0 208.28 12.10
5 1 0 192.18 11.80
-5 1 0 202.28 12.10
-5 1 0 186.58 12.30
-5 1 0 195.58 12.30
-6 -1 0 21.20 1.80
6 -1 0 18.30 1.70
-6 -1 0 18.20 1.90
-6 -1 0 18.80 1.70
-6 -1 0 19.70 2.10
6 -1 0 18.50 1.90
6 -1 0 20.00 1.90
-6 -1 0 21.00 2.20
-6 -1 0 20.90 2.40
-6 -1 0 20.10 1.90
6 1 0 18.20 2.10
6 1 0 22.70 2.00
-6 1 0 20.50 1.90
-6 1 0 19.70 2.10
-6 1 0 15.70 1.90
6 1 0 18.10 2.00
-6 1 0 19.10 1.80
-6 1 0 22.10 2.60
-7 -1 0 280.37 17.40
7 -1 0 277.37 17.40
-7 -1 0 272.97 16.70
-7 -1 0 272.77 17.40
-7 -1 0 283.77 17.00
-7 -1 0 278.27 17.90
7 -1 0 302.87 17.10
-7 -1 0 316.47 17.10
7 1 0 254.17 17.20
-7 1 0 303.07 17.00
7 1 0 297.17 17.00
-7 1 0 287.37 18.00
-7 1 0 292.37 17.00
-7 1 0 248.18 17.20
-7 1 0 293.37 17.40
8 -1 0 51.99 4.60
-8 -1 0 59.69 5.10
-8 -1 0 64.59 4.70
-8 -1 0 52.79 4.50
-8 1 0 67.19 4.70
8 1 0 57.79 4.50
-8 1 0 62.09 4.90
-8 1 0 67.29 5.30
-8 1 0 71.69 4.60
-9 -1 0 17.50 1.90
-9 -1 0 17.90 1.80
-9 -1 0 13.20 1.80
-9 1 0 19.60 2.20
-9 1 0 16.80 1.80
-10 -1 0 11.00 1.00
-10 1 0 9.40 1.00
-10 1 0 10.70 1.20
0 -2 0 153.48 8.80
-1 -2 0 477.75 27.10
1 -2 0 475.45 27.10
-2 -2 0 281.97 17.60
-2 -2 0 338.07 17.60
2 -2 0 294.37 17.60
2 -2 0 310.07 17.60
-2 -2 0 302.77 17.60
-2 2 0 308.87 17.60
-2 2 0 303.17 17.60
2 2 0 314.77 17.60
3 -2 0 12.10 1.10
-3 -2 0 11.60 1.00
-3 -2 0 11.50 1.10
-3 2 0 10.90 1.00
-3 2 0 12.30 1.10
3 2 0 12.30 1.10
-3 2 0 12.30 1.10
-4 -2 0 1337.07 82.89
-4 2 0 1445.16 82.49
-4 2 0 1584.34 83.29
-5 -2 0 9.70 1.50
-5 -2 0 10.20 1.20
-5 -2 0 9.60 1.20
5 -2 0 10.40 1.30
-5 -2 0 10.20 1.40
-5 -2 0 9.80 1.10
5 -2 0 9.50 1.20
5 -2 0 10.60 1.10
5 2 0 9.50 1.20
-5 2 0 10.70 1.60
-5 2 0 8.00 1.00
-5 2 0 10.20 1.10
-5 2 0 8.70 1.20
-5 2 0 11.20 1.40
5 2 0 8.70 1.30
-5 2 0 8.90 1.20
-6 -2 0 806.32 52.59
6 -2 0 969.00 52.49
6 -2 0 916.91 52.29
-6 -2 0 949.90 52.39
-6 -2 0 949.01 54.09
6 -2 0 817.52 51.99
-6 -2 0 849.72 52.99
-6 -2 0 952.70 52.49
-6 -2 0 912.31 52.19
-6 -2 0 908.51 52.29
6 2 0 936.11 52.79
-6 2 0 941.51 53.19
-6 2 0 969.50 52.29
-6 2 0 916.81 53.19
-6 2 0 906.61 52.29
6 2 0 928.21 52.29
-6 2 0 900.91 52.69
7 -2 0 0.00 1.00
-7 -2 0 0.90 0.70
-7 -2 0 1.30 0.70
7 -2 0 0.90 0.50
-7 -2 0 0.90 0.70
-7 -2 0 1.20 0.80
-7 -2 0 1.40 0.60
-7 -2 0 1.80 0.70
-7 -2 0 0.60 0.70
-7 2 0 1.30 0.90
7 2 0 0.50 0.50
-7 2 0 1.30 0.60
-7 2 0 2.30 1.30
7 2 0 0.80 0.70
-7 2 0 1.20 0.60
-7 2 0 2.00 0.80
-8 -2 0 141.79 8.70
-8 -2 0 135.49 9.10
-8 -2 0 126.59 9.40
-8 -2 0 130.29 8.90
-8 -2 0 128.79 8.60
8 -2 0 132.39 8.60
-8 2 0 128.99 8.70
-8 2 0 145.69 8.50
-8 2 0 138.39 9.60
-8 2 0 151.38 9.00
-9 -2 0 5.70 1.10
-9 -2 0 4.80 0.90
-9 -2 0 3.10 0.80
-9 2 0 5.10 0.90
-9 2 0 6.30 1.20
-9 2 0 4.70 0.80
0 -3 0 0.20 0.20
0 -3 0 0.30 0.20
0 3 0 0.30 0.20
-1 -3 0 200.78 11.90
-1 -3 0 183.68 12.00
-1 -3 0 192.08 11.90
1 -3 0 196.28 12.00
1 -3 0 214.78 12.00
-1 3 0 214.48 11.90
-1 3 0 227.68 11.90
1 3 0 220.78 11.90
2 -3 0 350.76 22.40
-2 -3 0 370.86 22.40
-2 -3 0 403.26 22.40
-2 3 0 410.96 22.40
-2 3 0 415.16 22.40
-3 -3 0 1068.79 63.09
-3 -3 0 1173.48 63.09
3 -3 0 1088.09 63.19
-3 3 0 1116.79 63.09
4 -3 0 859.21 49.10
-4 -3 0 870.61 49.10
-4 -3 0 849.41 49.10
4 -3 0 848.92 48.90
-4 -3 0 781.72 48.90
-4 -3 0 861.91 49.00
4 -3 0 807.92 49.10
-4 3 0 948.01 49.80
-4 3 0 816.72 49.20
-4 3 0 871.41 49.00
4 3 0 884.51 49.50
-4 3 0 859.51 49.30
-4 3 0 905.21 49.00
-5 -3 0 477.65 29.50
5 -3 0 539.75 29.80
-5 -3 0 526.85 29.60
5 -3 0 529.25 29.80
-5 -3 0 477.95 30.50
5 -3 0 504.65 29.50
-5 -3 0 552.84 29.80
-5 -3 0 470.15 29.60
-5 -3 0 542.35 30.20
-5 3 0 550.44 29.60
5 3 0 451.55 29.40
5 3 0 476.45 29.80
-5 3 0 551.14 30.60
5 3 0 524.45 30.20
-5 3 0 498.55 29.80
-5 3 0 523.05 30.00
-5 3 0 536.65 29.60
-5 3 0 483.45 29.80
-6 -3 0 49.60 4.30
6 -3 0 64.69 4.40
-6 -3 0 59.59 4.80
-6 -3 0 59.79 4.40
-6 -3 0 52.09 4.50
6 -3 0 54.79 4.10
-6 -3 0 62.69 4.30
-6 -3 0 56.99 4.10
-6 -3 0 67.09 4.80
-6 3 0 64.09 4.60
6 3 0 61.89 4.70
-6 3 0 61.09 4.20
-6 3 0 66.09 4.30
-6 3 0 65.09 5.10
-7 -3 0 23.70 2.70
-7 -3 0 21.90 2.00
-7 -3 0 27.20 2.40
-7 -3 0 25.40 2.20
-7 -3 0 23.10 2.40
7 -3 0 20.30 1.90
-7 -3 0 25.60 2.60
-7 -3 0 21.20 2.50
-7 3 0 19.00 2.00
-7 3 0 25.60 2.40
-7 3 0 23.20 2.30
-7 3 0 25.10 2.90
7 3 0 22.90 1.80
-8 -3 0 7.30 1.30
-8 -3 0 5.10 1.20
8 -3 0 7.70 1.30
-8 -3 0 8.70 1.70
-8 -3 0 8.10 1.20
-8 3 0 7.90 1.50
-8 3 0 6.30 0.90
-9 -3 0 12.70 1.40
9 -3 0 11.20 1.30
-9 3 0 12.20 1.60
0 -4 0 3878.21 229.58
0 4 0 4256.47 242.58
-1 -4 0 98.29 5.80
-1 -4 0 87.39 5.80
1 -4 0 103.89 5.80
-1 -4 0 89.69 5.90
-1 -4 0 94.79 5.80
1 -4 0 95.69 5.90
1 -4 0 90.39 5.90
1 4 0 103.19 5.80
-1 4 0 99.89 5.80
-2 -4 0 739.43 40.30
-2 -4 0 701.43 40.30
2 -4 0 650.73 40.30
2 -4 0 641.64 40.20
-2 -4 0 719.03 40.20
2 -4 0 769.12 40.20
-2 -4 0 674.33 40.10
-2 4 0 719.33 40.20
-2 4 0 731.33 40.10
3 -4 0 17.40 1.70
-3 -4 0 17.80 1.50
-3 -4 0 16.50 1.60
-3 -4 0 18.00 1.50
3 -4 0 15.90 1.50
3 -4 0 19.60 1.50
-3 4 0 17.20 1.50
-3 4 0 14.70 1.80
-3 4 0 16.70 1.50
-3 4 0 14.40 1.50
3 4 0 16.70 1.70
3 4 0 16.70 1.40
4 -4 0 302.77 17.40
-4 -4 0 282.17 17.40
-4 -4 0 296.07 17.80
-4 -4 0 279.37 17.20
-4 -4 0 299.97 17.40
4 -4 0 283.97 17.20
-4 -4 0 307.37 17.50
-4 4 0 292.87 17.50
4 4 0 274.87 17.50
-4 4 0 320.07 17.60
-4 4 0 307.37 17.30
4 4 0 298.97 17.90
4 4 0 259.47 17.10
4 4 0 289.17 17.50
-4 4 0 332.07 18.20
-4 4 0 298.97 17.30
-4 4 0 283.67 17.60
-5 -4 0 31.00 2.90
-5 -4 0 33.20 2.70
-5 -4 0 28.80 2.60
-5 -4 0 30.90 2.50
5 -4 0 29.30 2.60
5 -4 0 27.30 2.40
-5 -4 0 23.20 2.60
-5 -4 0 30.40 2.40
-5 4 0 31.30 3.10
-5 4 0 33.50 2.70
5 4 0 29.30 3.40
-5 4 0 28.30 2.50
5 4 0 32.30 2.30
-5 4 0 29.20 2.70
-6 -4 0 6.80 2.10
-6 -4 0 8.70 1.20
-6 -4 0 10.40 1.40
6 -4 0 11.40 1.60
-6 -4 0 11.10 1.30
6 -4 0 10.70 1.30
6 -4 0 8.70 1.40
-6 -4 0 11.20 1.60
-6 4 0 11.90 1.50
-6 4 0 13.00 1.60
-6 4 0 9.00 1.30
6 4 0 10.90 1.60
-6 4 0 11.80 1.80
6 4 0 8.20 0.90
-7 -4 0 1.40 0.80
-7 -4 0 0.50 0.70
-7 -4 0 2.20 0.90
-7 -4 0 2.40 0.70
-7 -4 0 0.80 0.60
7 -4 0 0.80 0.50
7 -4 0 -0.50 1.00
-7 -4 0 1.50 0.80
7 -4 0 2.40 1.00
-7 4 0 2.00 0.90
-7 4 0 1.30 0.70
-7 4 0 0.70 0.50
-8 -4 0 0.60 0.60
8 -4 0 -0.80 0.50
-8 -4 0 0.20 0.40
-8 -4 0 0.00 0.60
-8 4 0 0.30 0.60
-8 4 0 -0.10 0.50
-8 4 0 0.40 0.50
-9 -4 0 3.40 0.80
9 -4 0 2.30 0.60
-9 4 0 3.30 0.60
9 4 0 2.70 0.70
9 4 0 1.60 0.60
0 -5 0 -0.40 0.30
0 -5 0 -0.10 0.30
0 -5 0 0.00 0.30
0 -5 0 0.00 0.40
0 5 0 -0.10 0.30
1 -5 0 852.31 48.10
1 -5 0 795.22 47.90
-1 -5 0 850.41 47.90
1 -5 0 904.91 47.90
1 -5 0 823.32 48.10
-1 -5 0 856.81 48.00
-1 -5 0 834.02 48.10
1 -5 0 838.72 48.00
-1 5 0 812.02 48.10
1 5 0 840.62 48.20
1 5 0 842.32 48.10
-2 -5 0 593.34 34.40
-2 -5 0 602.14 34.20
2 -5 0 556.74 34.30
2 -5 0 606.54 34.30
-2 -5 0 573.54 34.50
-2 -5 0 620.44 34.30
2 -5 0 610.94 34.30
2 -5 0 606.64 34.30
2 -5 0 637.94 34.30
2 -5 0 610.44 34.60
2 5 0 564.64 33.80
-2 5 0 628.14 34.00
2 5 0 596.24 34.60
2 5 0 528.05 34.60
3 -5 0 14.60 1.40
-3 -5 0 13.00 2.00
3 -5 0 11.60 1.60
3 -5 0 14.40 1.60
-3 -5 0 13.70 1.70
-3 -5 0 15.10 1.70
-3 -5 0 12.10 1.40
-3 -5 0 14.00 1.40
3 5 0 13.50 1.50
-3 5 0 12.80 1.30
3 5 0 14.00 1.60
-3 5 0 13.30 1.50
3 5 0 14.00 2.00
3 5 0 12.90 1.10
-3 5 0 11.70 1.20
-3 5 0 13.20 1.50
3 5 0 12.80 1.50
4 -5 0 126.89 7.80
-4 -5 0 133.89 8.00
-4 -5 0 121.09 8.00
4 -5 0 119.49 8.10
-4 -5 0 129.69 8.30
4 -5 0 136.39 8.10
-4 -5 0 122.79 7.80
-4 -5 0 122.59 7.90
-4 5 0 129.79 8.20
4 5 0 123.09 8.00
-4 5 0 124.69 7.80
-4 5 0 120.19 8.40
-4 5 0 131.79 8.10
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2 -2 -8 404.66 25.00
2 -2 -8 432.36 25.20
2 2 -8 410.06 24.90
-2 2 8 447.66 24.40
2 2 -8 442.36 24.70
-2 2 8 401.76 24.30
2 2 -8 385.56 25.40
2 2 -8 411.26 25.00
2 2 -8 433.36 24.80
-2 2 8 416.86 24.60
1 -2 -8 1.00 0.70
1 -2 -8 0.70 0.70
1 2 -8 0.20 0.50
1 2 -8 -0.40 0.40
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1 2 -8 0.30 0.70
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-1 2 8 0.00 0.70
1 2 -8 -0.40 0.50
-1 2 8 0.10 0.40
0 -2 -8 1066.89 62.59
0 -2 -8 1083.49 62.39
0 -2 8 946.71 61.29
0 -2 -8 1113.49 61.99
0 2 -8 1152.08 61.89
0 2 8 1075.39 61.99
0 2 -8 1038.30 62.49
0 2 -8 1086.19 62.49
0 2 8 1111.69 61.59
0 2 8 1072.29 62.39
0 2 -8 1154.38 61.99
0 2 -8 1108.09 62.19
1 -2 8 28.20 2.20
-1 -2 -8 28.10 2.80
-1 -2 -8 32.90 3.20
1 -2 8 25.70 2.10
-1 2 -8 28.60 2.60
1 2 8 31.30 2.60
-1 2 -8 31.30 3.00
1 2 8 29.70 2.30
-1 2 -8 31.50 2.90
1 2 8 29.70 2.60
1 2 8 29.50 2.50
-1 2 -8 29.60 2.50
-2 -2 -8 419.46 25.00
-2 -2 -8 415.06 24.60
2 -2 8 388.86 23.70
2 -2 8 407.26 23.90
-2 2 -8 421.86 24.80
-2 2 -8 427.66 24.70
2 2 8 410.86 23.90
-2 2 -8 413.66 24.30
2 2 8 382.56 24.10
2 2 8 390.66 25.30
2 2 8 426.86 24.10
-3 -2 -8 181.28 11.50
3 -2 8 183.48 11.20
3 -2 8 177.68 11.40
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3 -2 8 169.98 10.90
3 2 8 167.08 11.30
-3 2 -8 184.38 12.00
-3 2 -8 186.98 11.00
-3 2 -8 175.38 11.70
-3 2 -8 163.98 11.30
3 2 8 187.98 11.10
3 2 8 189.18 11.60
3 2 8 200.38 11.40
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4 -2 8 126.39 7.90
4 -2 8 123.39 8.10
4 2 8 122.19 8.30
-4 2 -8 123.39 8.30
4 2 8 116.99 8.10
-4 2 -8 126.99 10.10
4 2 8 130.99 7.90
4 2 8 142.09 9.20
5 -2 8 3.00 0.90
5 -2 8 2.80 1.00
5 -2 8 2.70 0.70
5 2 8 3.90 1.00
5 2 8 4.40 0.80
-5 2 -8 3.10 0.70
5 2 8 2.30 1.00
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5 2 8 2.90 1.00
6 -2 8 1.80 0.60
6 -2 8 3.00 0.80
6 -2 8 2.70 0.80
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6 2 8 2.10 0.80
6 2 8 2.60 0.60
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-9 3 8 30.40 2.20
-8 -3 8 39.20 3.00
-8 -3 8 46.00 3.30
-8 -3 8 40.40 3.60
8 3 -8 38.50 3.20
-8 3 8 43.50 3.00
-8 3 8 50.79 4.20
8 3 -8 37.60 3.50
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8 3 -8 46.40 3.90
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8 3 -8 43.00 3.70
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-7 -3 8 106.79 7.00
7 -3 -8 100.49 6.80
-7 -3 8 103.99 6.80
-7 -3 8 109.29 6.60
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7 3 -8 92.79 7.00
-7 3 8 115.09 7.00
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7 3 -8 106.59 7.20
7 3 -8 108.89 7.70
7 3 -8 106.29 7.40
7 3 -8 114.79 7.60
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6 3 -8 65.29 5.30
6 3 -8 60.79 4.80
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6 3 -8 66.49 5.10
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6 3 -8 64.09 4.80
6 3 -8 72.89 5.30
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5 -3 -8 1.30 0.70
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5 3 -8 1.00 0.80
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5 3 -8 2.30 1.00
5 3 -8 1.20 0.90
5 3 -8 1.10 0.80
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4 -3 -8 23.20 2.30
4 -3 -8 30.90 3.00
4 -3 -8 27.10 2.80
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-4 -3 8 22.60 1.70
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4 3 -8 31.80 2.90
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4 3 -8 31.50 3.20
4 3 -8 28.60 2.80
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4 3 -8 26.20 3.30
4 3 -8 30.20 3.20
3 -3 -8 48.50 3.90
3 -3 -8 46.30 4.10
3 3 -8 48.80 3.90
3 3 -8 46.50 3.90
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3 3 -8 46.70 4.00
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3 3 -8 47.80 3.70
3 3 -8 47.20 3.70
3 3 -8 46.10 3.80
3 3 -8 49.00 3.80
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-3 3 8 48.60 3.70
2 -3 -8 220.48 13.60
2 -3 -8 214.98 13.70
2 -3 -8 226.28 13.50
2 3 -8 210.08 13.10
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2 3 -8 218.48 13.50
2 3 -8 219.88 13.20
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2 3 -8 224.78 13.40
2 3 -8 208.08 13.50
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2 3 -8 219.28 13.40
-2 3 8 216.98 13.30
2 3 -8 207.28 13.50
1 -3 -8 1368.86 77.59
1 -3 -8 1361.66 77.89
1 -3 -8 1372.16 77.89
1 3 -8 1346.47 77.19
1 3 -8 1326.27 77.59
1 3 -8 1416.76 77.39
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1 3 -8 1305.17 77.59
1 3 -8 1350.56 77.89
1 3 -8 1385.16 77.79
1 3 -8 1377.46 77.39
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0 -3 -8 152.58 9.20
0 -3 -8 154.88 9.70
0 -3 -8 140.79 9.40
0 -3 8 132.49 8.30
0 3 -8 151.18 9.50
0 3 -8 130.19 9.00
0 3 8 153.68 9.10
0 3 -8 140.89 9.20
0 3 -8 136.69 9.50
0 3 8 142.79 8.80
0 3 8 135.89 9.10
0 3 -8 125.39 8.90
0 3 8 150.58 8.70
0 3 -8 140.09 8.90
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1 -3 8 152.08 9.40
1 -3 8 146.19 9.40
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1 3 8 167.88 9.60
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1 3 8 155.58 10.00
1 3 8 160.38 9.80
1 3 8 148.39 9.90
-2 -3 -8 57.29 4.90
-2 -3 -8 70.29 4.80
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2 -3 8 65.89 4.50
2 -3 8 69.69 4.40
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2 3 8 61.99 4.70
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2 3 8 72.29 5.00
2 3 8 65.79 4.70
2 3 8 63.99 5.60
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3 -3 8 55.69 3.80
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3 -3 8 52.39 3.90
3 -3 8 47.30 4.00
3 3 8 54.19 4.00
3 3 8 50.79 4.20
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3 3 8 54.99 4.20
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3 3 8 45.40 4.10
4 -3 8 94.69 5.70
4 -3 8 89.39 6.00
4 -3 8 84.79 5.80
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4 3 8 83.49 6.10
4 3 8 94.19 6.20
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4 3 8 77.59 5.50
4 3 8 84.09 5.80
4 3 8 81.09 6.10
5 -3 8 106.69 7.40
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5 3 8 107.89 7.10
5 3 8 113.19 7.20
6 -3 8 7.70 1.10
6 -3 8 7.30 0.90
6 -3 8 7.60 1.00
6 3 8 7.90 1.10
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9 4 -8 0.10 0.40
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9 4 -8 0.00 0.40
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8 4 -8 43.10 3.80
8 4 -8 48.40 3.80
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8 4 -8 46.40 3.80
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7 4 -8 2.40 1.10
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7 4 -8 1.20 0.70
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6 4 -8 293.37 16.70
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6 4 -8 286.37 17.60
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-6 4 8 282.87 16.40
6 4 -8 248.18 16.60
6 4 -8 257.67 17.10
5 -4 -8 29.50 2.50
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-5 -4 8 28.00 2.20
5 4 -8 31.10 3.00
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5 4 -8 32.40 3.10
5 4 -8 31.80 3.20
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5 4 -8 29.40 3.20
4 -4 -8 274.57 17.70
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4 4 -8 291.27 17.30
4 4 -8 274.27 17.40
4 4 -8 283.87 17.30
4 4 -8 305.97 17.90
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3 -4 -8 -1.10 0.90
3 -4 -8 1.00 0.40
3 -4 -8 1.70 0.90
3 -4 -8 1.40 0.90
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3 4 -8 1.60 0.90
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2 -4 -8 504.65 31.10
2 -4 -8 594.14 32.00
2 -4 -8 500.25 32.70
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2 4 -8 506.95 31.40
2 4 -8 498.75 31.80
2 4 -8 565.84 31.90
2 4 -8 577.04 31.60
2 4 -8 497.45 31.80
-2 4 8 541.05 31.80
2 4 -8 578.04 31.70
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1 -4 -8 173.48 10.60
1 -4 -8 154.38 10.00
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1 4 -8 164.38 10.10
1 4 -8 141.89 10.10
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1 4 -8 176.88 10.30
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1 4 -8 172.88 10.70
1 4 -8 170.48 10.60
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1 4 -8 173.58 11.60
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0 -4 -8 22.30 3.20
0 -4 -8 24.20 2.40
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0 -4 -8 21.10 2.20
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1 -4 8 30.60 2.30
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3 5 -8 256.97 16.70
3 5 -8 269.57 16.60
3 5 -8 301.77 17.10
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2 -5 -8 99.29 7.60
2 -5 -8 93.29 6.90
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4 -5 8 14.30 1.70
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3 -1 -9 15.50 1.90
3 -1 -9 12.00 1.70
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3 1 -9 13.90 1.60
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2 -2 -9 8.80 1.50
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1 -2 -9 826.22 46.60
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1 -2 -9 823.72 47.00
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1 2 -9 782.82 46.90
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1 2 -9 844.82 46.90
1 2 -9 811.72 46.60
1 2 -9 837.92 46.30
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5 -3 -9 172.78 11.40
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4 3 -9 66.19 4.70
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3 -3 -9 1.10 0.90
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3 3 -9 0.10 0.80
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3 3 -9 0.70 0.60
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2 -3 -9 423.36 24.70
2 -3 -9 429.16 26.00
2 -3 -9 430.06 24.80
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2 3 -9 368.66 24.60
-2 3 9 395.06 24.40
2 3 -9 405.66 24.50
2 3 -9 375.76 24.20
-2 3 9 380.46 23.80
-2 3 9 422.66 24.10
2 3 -9 423.76 24.70
1 -3 -9 16.60 1.90
1 -3 -9 17.50 2.80
1 -3 -9 16.60 2.20
1 3 -9 15.80 1.80
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1 3 -9 18.00 2.90
-1 3 9 15.90 1.70
-1 3 9 14.10 1.90
-1 3 9 17.70 1.90
1 3 -9 16.50 1.90
1 3 -9 16.90 1.90
1 3 -9 16.10 1.70
1 3 -9 19.00 1.90
0 -3 -9 387.86 21.90
0 -3 -9 376.16 22.40
0 -3 -9 361.66 22.20
0 -3 9 334.77 21.00
0 3 9 376.36 21.50
0 3 -9 372.76 21.60
0 3 9 363.56 21.30
0 3 -9 370.66 22.40
0 3 -9 361.66 23.60
0 3 9 367.76 21.70
0 3 -9 385.06 22.30
0 3 9 375.46 21.80
0 3 -9 317.67 21.40
1 -3 9 425.86 24.50
1 -3 9 399.66 24.60
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1 3 9 438.56 25.00
1 3 9 436.56 24.70
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1 3 9 430.36 25.20
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2 -3 9 28.20 2.30
2 3 9 25.80 2.20
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2 3 9 28.70 2.70
2 3 9 26.50 2.40
3 -3 9 2.60 0.80
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3 -3 9 2.70 0.70
3 3 9 5.30 1.60
3 3 9 4.10 0.90
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3 3 9 2.70 1.00
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4 -3 9 61.49 4.20
4 -3 9 55.79 4.00
4 -3 9 54.79 4.30
4 3 9 58.49 4.40
4 3 9 60.19 4.50
4 3 9 53.99 4.60
5 -3 9 8.20 1.10
5 -3 9 8.70 1.20
5 3 9 10.60 1.50
5 3 9 5.60 0.80
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6 -3 9 10.50 1.10
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8 4 -9 6.80 1.10
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7 -4 -9 213.18 13.80
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5 -4 -9 10.90 1.40
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5 4 -9 13.50 2.00
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5 4 -9 14.90 1.90
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5 4 -9 12.30 1.80
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4 -4 -9 20.90 2.10
4 -4 -9 29.20 2.90
4 -4 -9 25.40 2.90
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4 4 -9 23.10 2.50
4 4 -9 27.50 2.80
4 4 -9 19.70 2.30
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4 4 -9 25.30 2.50
4 4 -9 26.00 2.90
3 -4 -9 13.10 1.90
3 -4 -9 13.00 2.00
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3 4 -9 14.00 1.80
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2 -4 -9 0.10 0.60
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1 -4 -9 35.40 3.60
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1 4 -9 34.50 3.20
1 4 -9 32.50 3.10
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1 4 -9 29.90 2.70
1 4 -9 32.80 3.30
1 4 -9 26.90 2.60
1 4 -9 30.70 2.80
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0 4 -9 0.60 0.70
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1 -4 9 131.59 8.70
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2 4 9 7.50 1.30
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3 -4 9 311.67 18.00
3 -4 9 326.87 18.20
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3 4 9 319.27 18.40
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4 -4 9 3.20 0.90
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5 5 -9 35.80 3.90
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4 5 -9 65.09 5.40
-4 5 9 61.89 4.70
4 5 -9 56.39 4.90
-4 5 9 49.10 4.00
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3 -5 -9 78.09 5.60
3 5 -9 67.39 5.20
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3 5 -9 70.09 5.10
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3 5 -9 72.59 5.40
3 5 -9 65.19 5.40
3 5 -9 66.99 5.60
3 5 -9 71.69 5.20
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2 -5 -9 70.39 5.40
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1 -5 9 121.69 7.60
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1 5 9 122.69 7.90
1 5 9 115.99 8.10
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4 -5 9 132.99 7.90
4 -5 9 127.89 7.80
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5 6 -9 15.00 1.90
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3 6 -9 556.84 33.00
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3 6 -9 508.65 32.30
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2 -6 -9 0.40 0.70
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-3 2 14 3.60 1.00
3 2 -14 6.30 1.10
3 2 -14 3.50 1.00
-3 2 14 6.30 0.80
2 -2 -14 14.50 1.80
2 -2 -14 18.10 2.30
2 -2 -14 14.30 1.40
2 2 -14 14.10 1.70
2 2 -14 12.70 1.80
-2 2 14 18.40 1.50
2 2 -14 20.20 2.20
-2 2 14 12.80 1.50
-2 2 14 19.00 1.70
2 2 -14 16.50 2.20
1 -2 -14 3.70 1.00
1 -2 -14 2.80 0.80
1 -2 -14 3.50 1.10
-1 2 14 3.70 0.70
1 2 -14 2.80 0.80
1 2 -14 4.70 1.30
-1 2 14 4.80 0.90
1 2 -14 4.70 1.30
-1 2 14 4.30 1.00
0 -2 -14 18.60 2.10
0 -2 -14 20.70 1.90
0 2 -14 26.10 2.50
-1 -2 -14 0.00 0.30
-1 -2 -14 -0.10 0.30
-1 -2 -14 0.20 0.50
1 -2 14 -0.60 0.30
-1 2 -14 0.00 0.50
1 2 14 0.40 0.30
-1 2 -14 0.00 0.50
1 2 14 0.50 0.40
6 -3 -14 8.00 1.00
6 3 -14 11.90 1.30
6 3 -14 7.00 1.00
6 3 -14 10.00 1.20
6 3 -14 9.70 1.10
5 -3 -14 23.50 1.90
5 -3 -14 24.90 2.00
5 -3 -14 18.40 1.80
5 3 -14 19.10 1.90
5 3 -14 18.90 1.90
-5 3 14 23.50 1.90
5 3 -14 24.20 2.10
4 -3 -14 37.90 3.20
4 -3 -14 37.40 3.70
4 3 -14 51.29 3.50
-4 3 14 49.90 3.20
4 3 -14 47.20 3.40
-4 3 14 48.30 3.40
3 -3 -14 2.10 1.00
3 -3 -14 1.10 0.50
3 -3 -14 3.30 0.90
3 -3 -14 2.40 0.80
3 3 -14 1.60 0.70
3 3 -14 2.20 0.60
3 3 -14 2.50 0.90
3 3 -14 2.30 0.70
-3 3 14 2.90 0.70
3 3 -14 1.40 0.60
2 -3 -14 4.60 0.80
2 -3 -14 7.50 1.40
2 3 -14 5.90 0.90
2 3 -14 7.40 1.20
-2 3 14 4.80 0.90
-2 3 14 5.90 0.80
2 3 -14 3.80 0.80
1 -3 -14 29.50 2.50
1 -3 -14 26.70 2.70
1 -3 -14 29.70 2.60
-1 3 14 31.60 2.40
-1 3 14 32.90 2.30
1 3 -14 31.80 2.80
0 3 -14 39.30 3.40
0 3 14 41.10 2.90
0 3 14 35.80 2.70
0 3 14 41.30 3.40
-1 -3 -14 36.30 2.50
-1 3 -14 35.00 2.90
1 3 14 38.50 2.60
1 3 14 43.10 2.70
5 -4 -14 2.40 0.50
5 4 -14 3.20 0.70
5 4 -14 2.00 0.60
5 4 -14 2.30 0.60
5 4 -14 2.40 0.80
-5 4 14 3.70 0.60
-5 4 14 3.80 0.70
4 -4 -14 28.60 2.20
4 -4 -14 28.50 2.10
-4 4 14 26.40 2.30
4 4 -14 24.00 2.10
3 -4 -14 1.50 0.50
3 -4 -14 1.20 0.50
3 -4 -14 2.50 0.70
3 4 -14 1.50 0.60
-3 4 14 1.90 0.60
3 4 -14 2.10 0.70
-3 4 14 1.60 0.50
3 4 -14 1.30 0.80
-3 4 14 2.60 0.70
2 -4 -14 92.69 5.20
2 4 -14 74.79 5.60
1 -4 -14 1.70 0.60
1 -4 -14 0.30 0.40
-1 4 14 0.00 0.50
-1 4 14 0.70 0.40
1 4 -14 0.60 0.60
1 4 -14 0.10 0.50
0 -4 -14 34.30 2.40
0 4 -14 33.20 2.70
4 -5 -14 16.00 1.40
-4 5 14 16.50 1.40
3 -5 -14 16.30 1.50
3 -5 -14 13.40 1.20
2 -5 -14 0.00 0.30
2 -5 -14 0.10 0.30
-2 5 14 0.10 0.30
-2 5 14 0.00 0.40
2 5 -14 -0.20 0.30
2 5 -14 -0.40 0.50
6 0 -15 -0.30 0.30
6 0 -15 0.10 0.40
6 0 -15 0.20 0.40
5 0 -15 46.10 3.40
5 0 -15 45.30 3.50
5 0 -15 50.59 3.30
5 0 -15 38.90 3.30
-5 0 15 50.19 3.20
4 0 -15 0.00 0.50
4 0 -15 -0.40 0.50
-4 0 15 -0.80 0.30
4 0 -15 -0.40 0.40
4 0 -15 -0.10 0.50
-3 0 15 53.09 4.20
3 0 -15 63.19 4.30
3 0 -15 51.79 4.30
-3 0 15 65.09 3.80
3 0 -15 50.99 4.00
2 0 -15 0.10 0.40
2 0 -15 -0.20 0.50
-2 0 15 0.20 0.30
2 0 -15 0.80 0.60
-2 0 15 -1.20 0.70
2 0 -15 0.10 0.50
1 0 -15 4.10 0.90
1 0 -15 5.50 0.80
1 0 -15 4.80 1.00
1 0 -15 2.60 0.70
-1 0 15 4.00 0.60
0 0 -15 -0.10 0.30
0 0 -15 -0.30 0.30
0 0 15 -0.20 0.30
0 0 -15 0.10 0.40
6 -1 -15 6.40 0.80
6 -1 -15 5.70 1.00
6 -1 -15 6.50 0.90
6 1 -15 7.90 1.00
6 1 -15 4.50 0.80
6 1 -15 8.00 1.00
5 -1 -15 18.70 1.80
5 1 -15 17.10 1.60
5 1 -15 16.70 1.80
4 -1 -15 12.70 1.60
4 -1 -15 10.10 1.20
4 -1 -15 12.60 1.40
4 1 -15 13.40 1.50
4 1 -15 8.60 1.20
4 1 -15 9.50 1.10
4 1 -15 12.20 1.40
-4 1 15 12.10 1.20
3 -1 -15 39.60 3.20
3 -1 -15 47.80 3.90
3 -1 -15 47.40 3.40
-3 -1 15 42.10 3.30
-3 1 15 49.40 3.00
3 1 -15 48.70 3.70
-3 1 15 38.30 3.30
2 -1 -15 59.09 4.30
2 -1 -15 57.19 4.00
2 1 -15 62.39 4.00
-2 1 15 51.29 3.80
-2 1 15 46.60 3.50
1 -1 -15 8.30 1.10
1 -1 -15 7.30 1.20
-1 1 15 8.10 0.90
1 1 -15 7.90 1.30
1 1 -15 4.50 1.00
1 1 -15 6.10 0.80
1 1 -15 6.10 0.90
0 -1 -15 7.60 1.00
0 -1 -15 9.90 1.20
0 1 -15 11.20 1.30
6 -2 -15 1.10 0.40
6 -2 -15 1.10 0.40
6 -2 -15 1.40 0.40
6 2 -15 0.70 0.30
6 2 -15 1.50 0.50
6 2 -15 1.70 0.60
5 -2 -15 0.00 0.30
5 -2 -15 0.10 0.40
5 -2 -15 -0.30 0.40
5 2 -15 -0.30 0.40
-5 2 15 0.10 0.30
5 2 -15 0.10 0.50
5 2 -15 0.30 0.40
4 -2 -15 8.40 1.20
4 -2 -15 7.80 1.30
4 -2 -15 11.30 1.20
4 2 -15 11.90 1.30
4 2 -15 10.90 1.10
4 2 -15 11.10 1.30
4 2 -15 7.60 1.30
3 -2 -15 8.60 1.20
3 -2 -15 8.70 1.10
3 -2 -15 7.90 1.40
-3 2 15 8.20 0.90
3 2 -15 6.80 1.00
3 2 -15 8.40 1.10
3 2 -15 7.90 1.20
2 -2 -15 4.30 1.10
2 -2 -15 5.10 0.80
2 -2 -15 4.20 0.80
-2 2 15 4.10 0.70
2 2 -15 4.40 0.80
-2 2 15 2.70 1.00
1 -2 -15 109.19 6.40
1 -2 -15 108.99 6.70
1 -2 -15 95.49 6.20
-1 2 15 91.79 6.10
1 2 -15 97.29 6.60
0 -2 -15 -0.10 0.30
0 -2 -15 0.40 0.30
0 -2 -15 0.90 0.50
0 2 15 0.40 0.30
0 2 -15 0.70 0.60
0 2 -15 0.30 0.40
5 -3 -15 0.80 0.40
5 -3 -15 1.70 0.50
5 -3 -15 2.80 0.70
5 3 -15 2.60 0.70
5 3 -15 1.30 0.50
-5 3 15 2.60 0.60
5 3 -15 1.70 0.40
4 -3 -15 14.30 1.40
4 -3 -15 15.90 1.40
4 3 -15 14.10 1.40
3 -3 -15 14.70 1.20
3 3 -15 16.20 1.40
2 -3 -15 18.40 1.80
2 -3 -15 16.70 1.50
2 3 -15 12.50 1.40
2 3 -15 15.90 1.60
1 -3 -15 13.60 1.30
1 -3 -15 10.00 1.10
1 3 -15 9.50 1.20
-1 3 15 11.10 1.00
4 0 -16 0.20 0.40
4 0 -16 0.30 0.40
4 0 -16 0.60 0.30
3 0 -16 0.00 0.30
3 0 -16 0.20 0.50
3 0 -16 -0.40 0.30
2 0 -16 0.50 0.30
3 -1 -16 22.40 2.00
3 -1 -16 15.70 1.50
3 1 -16 17.80 1.70
3 1 -16 18.80 1.50
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 38285
_shelx_res_file
;
TITL shelxt_a.res in P2(1)/n
shelx.res
created by SHELXL-2018/3 at 17:14:41 on 26-Oct-2022
CELL 1.54178 8.6495 8.6593 13.1882 90.000 107.415 90.000
ZERR 2.00 0.0004 0.0004 0.0006 0.000 0.001 0.000
LATT 1
SYMM 1/2 - X, 1/2 + Y, 1/2 - Z
SFAC C H N O CL NI
UNIT 24 64 8 8 4 2
MERG 2
OMIT -3.00 132.00
OMIT 1 2 5
OMIT 3 0 3
OMIT -2 3 1
DFIX 0.85 0.02 O2 H1W O2 H2W
DFIX 1.38 0.02 H1W H2W
DFIX 1.50 0.02 C3 C4 C3 C4' C6 C5 C6 C5'
DFIX 1.45 0.02 C5 O1 C4 O1 C5' O1' C4' O1'
EQIV $2 x-1/2, -y+1/2, z-1/2
HTAB N2 Cl1_$2
EQIV $3 x, y-1, z
HTAB N2 O1_$3
HTAB N2 O1'_$3
HTAB N2 Cl1
EQIV $4 -x+1/2, y+1/2, -z+3/2
HTAB C2 Cl1_$4
HTAB C3 O2
EQIV $1 -x+1, -y+1, -z+1
HTAB C6 O2_$1
EQIV $5 x, y+1, z
HTAB C4 Cl1_$5
EQIV $6 -x+1, -y+2, -z+1
HTAB C4' O1'_$6
HTAB C4' Cl1_$5
HTAB O2 Cl1
EQIV $7 -x+3/2, y+1/2, -z+3/2
HTAB O2 Cl1_$7
SIMU 0.02 0.04 N1 > O1'
FMAP 2
PLAN 50
SIZE 0.098 0.153 0.178
ACTA
BOND $H
CONF
L.S. 10
TEMP 24.85
WGHT 0.087400 1.737400
EXTI 0.007648
FVAR 0.79659 0.70791
NI1 6 0.500000 0.500000 0.500000 10.50000 0.04043 0.03487 =
0.03454 0.00249 0.00646 -0.00460
CL1 5 0.584261 0.262302 0.799990 11.00000 0.05384 0.05037 =
0.04344 0.00803 0.01240 0.00473
N2 3 0.355651 0.341560 0.546423 11.00000 0.04505 0.03734 =
0.04094 0.00042 0.01010 -0.00090
AFIX 23
H2E 2 0.321086 0.270181 0.496166 11.00000 -1.20000
H2F 2 0.412811 0.294617 0.605857 11.00000 -1.20000
AFIX 0
C1 1 0.216261 0.421395 0.564499 11.00000 0.04794 0.05346 =
0.06016 -0.00577 0.02022 -0.00698
AFIX 23
H1A 2 0.169116 0.357477 0.607952 11.00000 -1.20000
H1B 2 0.134252 0.439523 0.497077 11.00000 -1.20000
AFIX 0
C2 1 0.270526 0.573247 0.619660 11.00000 0.06049 0.06039 =
0.06890 -0.01651 0.02669 -0.00258
AFIX 23
H2A 2 0.177632 0.627145 0.629318 11.00000 -1.20000
H2B 2 0.346316 0.554100 0.689329 11.00000 -1.20000
AFIX 0
N1 3 0.349535 0.672016 0.556769 11.00000 0.05050 0.03631 =
0.06601 -0.00207 0.00331 -0.00298
C3 1 0.444703 0.793773 0.628153 11.00000 0.07388 0.04868 =
0.09365 -0.01714 -0.00576 -0.00567
PART 1
AFIX 23
H3A 2 0.503172 0.746613 0.695416 21.00000 -1.20000
H3B 2 0.524266 0.834796 0.596811 21.00000 -1.20000
AFIX 23
PART 2
H3C 2 0.394298 0.808352 0.684009 -21.00000 -1.20000
H3D 2 0.551081 0.750267 0.661767 -21.00000 -1.20000
AFIX 0
PART 0
C6 1 0.229644 0.751169 0.467066 11.00000 0.07929 0.05391 =
0.09714 -0.00581 -0.02331 0.01105
PART 1
AFIX 23
H6A 2 0.285455 0.782072 0.416555 21.00000 -1.20000
H6B 2 0.148727 0.675497 0.431770 21.00000 -1.20000
AFIX 23
PART 2
H6C 2 0.217530 0.688961 0.403994 -21.00000 -1.20000
H6D 2 0.126270 0.748890 0.481740 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
O1 4 0.252447 0.995424 0.554510 21.00000 0.08000 0.03959 =
0.09301 -0.00419 0.03110 0.00175
C5 1 0.145377 0.884435 0.488835 21.00000 0.06779 0.04934 =
0.07214 -0.00143 0.02016 0.00754
AFIX 23
H5A 2 0.086425 0.932949 0.422181 21.00000 -1.20000
H5B 2 0.067047 0.851491 0.523849 21.00000 -1.20000
AFIX 0
C4 1 0.349175 0.920805 0.648725 21.00000 0.07326 0.05216 =
0.07961 -0.02380 0.02706 -0.00677
AFIX 23
H4A 2 0.278788 0.882257 0.688096 21.00000 -1.20000
H4B 2 0.421466 0.996291 0.693024 21.00000 -1.20000
PART 2
AFIX 0
C4' 1 0.469692 0.937914 0.593916 -21.00000 0.07386 0.04605 =
0.07865 -0.00958 0.01453 -0.00870
AFIX 23
H4'1 2 0.553724 0.933106 0.559085 -21.00000 -1.20000
H4'2 2 0.506450 1.006516 0.654532 -21.00000 -1.20000
AFIX 0
C5' 1 0.254189 0.891836 0.443062 -21.00000 0.07496 0.04811 =
0.06498 -0.00658 0.01875 0.00625
AFIX 23
H5'1 2 0.150028 0.934129 0.402873 -21.00000 -1.20000
H5'2 2 0.320186 0.887646 0.395218 -21.00000 -1.20000
AFIX 0
O1' 4 0.326124 0.997571 0.522328 -21.00000 0.07677 0.04057 =
0.07088 0.00015 0.02438 0.00014
PART 0
O2 4 0.663935 0.501546 0.652935 11.00000 0.06106 0.05661 =
0.04823 0.01154 0.00030 -0.01902
H1W 2 0.657442 0.440584 0.701008 11.00000 0.05745
H2W 2 0.738085 0.566869 0.676876 11.00000 0.09504
HKLF 4
REM shelxt_a.res in P2(1)/n
REM wR2 = 0.1653, GooF = S = 1.080, Restrained GooF = 1.112 for all data
REM R1 = 0.0588 for 1564 Fo > 4sig(Fo) and 0.0598 for all 1632 data
REM 143 parameters refined using 113 restraints
END
WGHT 0.0826 1.7581
REM Highest difference peak 0.695, deepest hole -0.385, 1-sigma level 0.100
Q1 1 0.5351 0.9993 0.5393 11.00000 0.05 0.69
Q2 1 0.5970 0.5003 0.5980 11.00000 0.05 0.64
Q3 1 0.6326 0.9973 0.6366 11.00000 0.05 0.60
Q4 1 0.7537 0.5002 0.7548 11.00000 0.05 0.50
Q5 1 0.6814 0.2367 0.8996 11.00000 0.05 0.45
Q6 1 0.4612 0.2554 0.6763 11.00000 0.05 0.43
Q7 1 0.2606 0.8406 0.4554 11.00000 0.05 0.38
Q8 1 0.1942 0.5769 0.5409 11.00000 0.05 0.35
Q9 1 0.1630 0.7013 0.4097 11.00000 0.05 0.33
Q10 1 0.1869 0.7328 0.5181 11.00000 0.05 0.32
Q11 1 0.3311 0.8267 0.4201 11.00000 0.05 0.30
Q12 1 0.3555 0.2499 0.5553 11.00000 0.05 0.30
Q13 1 0.3441 0.7295 0.5461 11.00000 0.05 0.29
Q14 1 0.3721 0.4019 0.4549 11.00000 0.05 0.29
Q15 1 0.5374 0.8613 0.5563 11.00000 0.05 0.28
Q16 1 0.1201 0.7694 0.3360 11.00000 0.05 0.26
Q17 1 0.1037 0.7001 0.3019 11.00000 0.05 0.25
Q18 1 0.3570 0.7722 0.6406 11.00000 0.05 0.24
Q19 1 0.1029 0.5224 0.5603 11.00000 0.05 0.24
Q20 1 0.2794 0.4418 0.6276 11.00000 0.05 0.24
Q21 1 0.3789 0.8037 0.6517 11.00000 0.05 0.23
Q22 1 0.3668 0.6046 0.4723 11.00000 0.05 0.22
Q23 1 0.4872 0.8954 0.5031 11.00000 0.05 0.22
Q24 1 0.4217 0.6762 0.6193 11.00000 0.05 0.22
Q25 1 0.4611 0.3852 0.5546 11.00000 0.05 0.22
Q26 1 0.0217 0.4152 0.4177 11.00000 0.05 0.22
Q27 1 0.5022 0.6167 0.5792 11.00000 0.05 0.21
Q28 1 0.1994 0.9218 0.5418 11.00000 0.05 0.20
Q29 1 0.4725 0.4329 0.5819 11.00000 0.05 0.20
Q30 1 0.5956 0.2148 0.8001 11.00000 0.05 0.20
Q31 1 0.1195 0.8067 0.5585 11.00000 0.05 0.20
Q32 1 0.0179 0.5141 0.6241 11.00000 0.05 0.20
Q33 1 0.1001 0.5194 0.4547 11.00000 0.05 0.19
Q34 1 0.4420 0.9116 0.6087 11.00000 0.05 0.19
Q35 1 0.6181 0.3910 0.7399 11.00000 0.05 0.19
Q36 1 0.4623 0.6127 0.5592 11.00000 0.05 0.19
Q37 1 0.5861 1.1132 0.6560 11.00000 0.05 0.18
Q38 1 0.8738 0.6065 0.6867 11.00000 0.05 0.17
Q39 1 0.1234 0.2581 0.6202 11.00000 0.05 0.17
Q40 1 0.0274 0.9973 0.4845 11.00000 0.05 0.17
Q41 1 0.5811 0.6711 0.7995 11.00000 0.05 0.17
Q42 1 0.2030 1.0570 0.6005 11.00000 0.05 0.16
Q43 1 0.1249 0.7529 0.6242 11.00000 0.05 0.16
Q44 1 0.0040 0.5011 0.4643 11.00000 0.05 0.16
Q45 1 0.3773 0.5756 0.7089 11.00000 0.05 0.16
Q46 1 0.1865 0.7399 0.7144 11.00000 0.05 0.15
Q47 1 -0.0280 0.7683 0.4283 11.00000 0.05 0.15
Q48 1 0.6313 0.1410 0.7393 11.00000 0.05 0.15
Q49 1 0.4535 1.0190 0.7982 11.00000 0.05 0.15
Q50 1 0.3012 0.9918 0.5981 11.00000 0.05 0.15
;
_shelx_res_checksum 4631
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.500000 0.500000 0.500000 0.0377(4) Uani d 1 . .
Cl Cl1 0.58426(12) 0.26230(11) 0.79999(7) 0.0497(4) Uani d 1 . .
N N2 0.3557(4) 0.3416(4) 0.5464(2) 0.0417(7) Uani d 1 . .
H H2E 0.321086 0.270181 0.496166 0.050 Uiso calc 1 . .
H H2F 0.412811 0.294617 0.605857 0.050 Uiso calc 1 . .
C C1 0.2163(5) 0.4214(5) 0.5645(4) 0.0530(10) Uani d 1 . .
H H1A 0.169116 0.357477 0.607952 0.064 Uiso calc 1 . .
H H1B 0.134252 0.439523 0.497077 0.064 Uiso calc 1 . .
C C2 0.2705(6) 0.5732(6) 0.6197(4) 0.0617(12) Uani d 1 . .
H H2A 0.177632 0.627145 0.629318 0.074 Uiso calc 1 . .
H H2B 0.346316 0.554100 0.689329 0.074 Uiso calc 1 . .
N N1 0.3495(4) 0.6720(4) 0.5568(3) 0.0540(9) Uani d 1 . .
C C3 0.4447(7) 0.7938(6) 0.6282(5) 0.0788(16) Uani d 1 . .
H H3A 0.503172 0.746613 0.695416 0.095 Uiso calc 0.708(8) A 1
H H3B 0.524266 0.834796 0.596811 0.095 Uiso calc 0.708(8) A 1
H H3C 0.394298 0.808352 0.684009 0.095 Uiso calc 0.292(8) A 2
H H3D 0.551081 0.750267 0.661767 0.095 Uiso calc 0.292(8) A 2
C C6 0.2296(8) 0.7512(6) 0.4671(6) 0.0877(19) Uani d 1 . .
H H6A 0.285455 0.782072 0.416555 0.105 Uiso calc 0.708(8) A 1
H H6B 0.148727 0.675497 0.431770 0.105 Uiso calc 0.708(8) A 1
H H6C 0.217530 0.688961 0.403994 0.105 Uiso calc 0.292(8) A 2
H H6D 0.126270 0.748890 0.481740 0.105 Uiso calc 0.292(8) A 2
O O1 0.2524(8) 0.9954(5) 0.5545(5) 0.0697(15) Uani d 0.708(8) A 1
C C5 0.1454(8) 0.8844(7) 0.4888(6) 0.0633(18) Uani d 0.708(8) A 1
H H5A 0.086425 0.932949 0.422181 0.076 Uiso calc 0.708(8) A 1
H H5B 0.067047 0.851491 0.523849 0.076 Uiso calc 0.708(8) A 1
C C4 0.3492(9) 0.9208(8) 0.6487(6) 0.0674(19) Uani d 0.708(8) A 1
H H4A 0.278788 0.882257 0.688096 0.081 Uiso calc 0.708(8) A 1
H H4B 0.421466 0.996291 0.693024 0.081 Uiso calc 0.708(8) A 1
C C4' 0.4697(19) 0.9379(15) 0.5939(14) 0.068(4) Uani d 0.292(8) A 2
H H4'1 0.553724 0.933106 0.559085 0.082 Uiso calc 0.292(8) A 2
H H4'2 0.506450 1.006516 0.654532 0.082 Uiso calc 0.292(8) A 2
C C5' 0.254(2) 0.8918(14) 0.4431(12) 0.063(4) Uani d 0.292(8) A 2
H H5'1 0.150028 0.934129 0.402873 0.076 Uiso calc 0.292(8) A 2
H H5'2 0.320186 0.887646 0.395218 0.076 Uiso calc 0.292(8) A 2
O O1' 0.3261(18) 0.9976(12) 0.5223(10) 0.062(3) Uani d 0.292(8) A 2
O O2 0.6639(4) 0.5015(4) 0.6529(3) 0.0588(9) Uani d 1 . .
H H1W 0.657(5) 0.441(4) 0.701(3) 0.057(13) Uiso d 1 . .
H H2W 0.738(6) 0.567(5) 0.677(4) 0.10(2) 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
Ni1 0.0404(6) 0.0349(6) 0.0345(5) -0.0046(3) 0.0065(4) 0.0025(3)
Cl1 0.0538(6) 0.0504(6) 0.0434(6) 0.0047(4) 0.0124(4) 0.0080(4)
N2 0.0451(16) 0.0373(16) 0.0409(16) -0.0009(13) 0.0101(13) 0.0004(13)
C1 0.048(2) 0.053(2) 0.060(2) -0.0070(18) 0.0202(19) -0.006(2)
C2 0.060(3) 0.060(3) 0.069(3) -0.003(2) 0.027(2) -0.017(2)
N1 0.0505(18) 0.0363(17) 0.066(2) -0.0030(14) 0.0033(16) -0.0021(15)
C3 0.074(3) 0.049(3) 0.094(4) -0.006(2) -0.006(3) -0.017(3)
C6 0.079(3) 0.054(3) 0.097(4) 0.011(2) -0.023(3) -0.006(3)
O1 0.080(4) 0.040(2) 0.093(4) 0.002(2) 0.031(3) -0.004(2)
C5 0.068(4) 0.049(3) 0.072(4) 0.008(3) 0.020(3) -0.001(3)
C4 0.073(4) 0.052(4) 0.080(4) -0.007(3) 0.027(3) -0.024(3)
C4' 0.074(7) 0.046(7) 0.079(8) -0.009(6) 0.015(7) -0.010(6)
C5' 0.075(7) 0.048(7) 0.065(7) 0.006(6) 0.019(6) -0.007(6)
O1' 0.077(7) 0.041(5) 0.071(6) 0.000(5) 0.024(5) 0.000(4)
O2 0.0611(19) 0.0566(19) 0.0482(17) -0.0190(14) 0.0003(15) 0.0115(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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 Ni1 N2 . 3_666 180.00(12) ?
N2 Ni1 O2 . 3_666 89.20(12) ?
N2 Ni1 O2 3_666 3_666 90.80(12) ?
N2 Ni1 O2 . . 90.80(12) ?
N2 Ni1 O2 3_666 . 89.20(12) ?
O2 Ni1 O2 3_666 . 180.0 ?
N2 Ni1 N1 . 3_666 96.89(13) ?
N2 Ni1 N1 3_666 3_666 83.11(13) ?
O2 Ni1 N1 3_666 3_666 88.14(14) ?
O2 Ni1 N1 . 3_666 91.86(14) ?
N2 Ni1 N1 . . 83.11(13) ?
N2 Ni1 N1 3_666 . 96.89(13) ?
O2 Ni1 N1 3_666 . 91.86(14) ?
O2 Ni1 N1 . . 88.14(14) ?
N1 Ni1 N1 3_666 . 180.0 ?
C1 N2 Ni1 . . 109.5(2) ?
C1 N2 H2E . . 109.8 ?
Ni1 N2 H2E . . 109.8 ?
C1 N2 H2F . . 109.8 ?
Ni1 N2 H2F . . 109.8 ?
H2E N2 H2F . . 108.2 ?
N2 C1 C2 . . 109.7(3) ?
N2 C1 H1A . . 109.7 ?
C2 C1 H1A . . 109.7 ?
N2 C1 H1B . . 109.7 ?
C2 C1 H1B . . 109.7 ?
H1A C1 H1B . . 108.2 ?
N1 C2 C1 . . 111.1(4) ?
N1 C2 H2A . . 109.4 ?
C1 C2 H2A . . 109.4 ?
N1 C2 H2B . . 109.4 ?
C1 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
C6 N1 C3 . . 107.4(4) ?
C6 N1 C2 . . 112.3(4) ?
C3 N1 C2 . . 108.3(4) ?
C6 N1 Ni1 . . 112.1(4) ?
C3 N1 Ni1 . . 114.5(3) ?
C2 N1 Ni1 . . 102.3(2) ?
C4' C3 N1 . . 123.4(8) ?
C4 C3 N1 . . 114.7(5) ?
C4 C3 H3A . . 108.6 ?
N1 C3 H3A . . 108.6 ?
C4 C3 H3B . . 108.6 ?
N1 C3 H3B . . 108.6 ?
H3A C3 H3B . . 107.6 ?
C4' C3 H3C . . 106.5 ?
N1 C3 H3C . . 106.5 ?
C4' C3 H3D . . 106.5 ?
N1 C3 H3D . . 106.5 ?
H3C C3 H3D . . 106.5 ?
C5' C6 N1 . . 120.2(8) ?
C5 C6 N1 . . 119.0(6) ?
C5 C6 H6A . . 107.6 ?
N1 C6 H6A . . 107.6 ?
C5 C6 H6B . . 107.6 ?
N1 C6 H6B . . 107.6 ?
H6A C6 H6B . . 107.0 ?
C5' C6 H6C . . 107.3 ?
N1 C6 H6C . . 107.3 ?
C5' C6 H6D . . 107.3 ?
N1 C6 H6D . . 107.3 ?
H6C C6 H6D . . 106.9 ?
C4 O1 C5 . . 109.1(5) ?
O1 C5 C6 . . 112.6(5) ?
O1 C5 H5A . . 109.1 ?
C6 C5 H5A . . 109.1 ?
O1 C5 H5B . . 109.1 ?
C6 C5 H5B . . 109.1 ?
H5A C5 H5B . . 107.8 ?
O1 C4 C3 . . 113.5(6) ?
O1 C4 H4A . . 108.9 ?
C3 C4 H4A . . 108.9 ?
O1 C4 H4B . . 108.9 ?
C3 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
C3 C4' O1' . . 111.1(11) ?
C3 C4' H4'1 . . 109.4 ?
O1' C4' H4'1 . . 109.4 ?
C3 C4' H4'2 . . 109.4 ?
O1' C4' H4'2 . . 109.4 ?
H4'1 C4' H4'2 . . 108.0 ?
C6 C5' O1' . . 120.4(13) ?
C6 C5' H5'1 . . 107.2 ?
O1' C5' H5'1 . . 107.2 ?
C6 C5' H5'2 . . 107.2 ?
O1' C5' H5'2 . . 107.2 ?
H5'1 C5' H5'2 . . 106.9 ?
C5' O1' C4' . . 111.6(12) ?
Ni1 O2 H1W . . 123(3) ?
Ni1 O2 H2W . . 126(3) ?
H1W O2 H2W . . 111(3) ?
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
Ni1 N2 . 2.067(3) ?
Ni1 N2 3_666 2.067(3) ?
Ni1 O2 3_666 2.090(3) ?
Ni1 O2 . 2.090(3) ?
Ni1 N1 3_666 2.249(4) ?
Ni1 N1 . 2.249(4) ?
N2 C1 . 1.470(5) ?
N2 H2E . 0.8900 ?
N2 H2F . 0.8900 ?
C1 C2 . 1.508(6) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 N1 . 1.492(6) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
N1 C6 . 1.487(6) ?
N1 C3 . 1.487(6) ?
C3 C4' . 1.366(13) ?
C3 C4 . 1.449(8) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C3 H3C . 0.9700 ?
C3 H3D . 0.9700 ?
C6 C5' . 1.292(13) ?
C6 C5 . 1.439(8) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C6 H6C . 0.9700 ?
C6 H6D . 0.9700 ?
O1 C4 . 1.428(9) ?
O1 C5 . 1.432(8) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C4' O1' . 1.414(15) ?
C4' H4'1 . 0.9700 ?
C4' H4'2 . 0.9700 ?
C5' O1' . 1.389(14) ?
C5' H5'1 . 0.9700 ?
C5' H5'2 . 0.9700 ?
O2 H1W . 0.840(19) ?
O2 H2W . 0.84(2) ?
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
N2 H2E Cl1 4_565 0.89 2.79 3.509(3) 138.6 yes
N2 H2E O1 1_545 0.89 2.62 3.138(6) 117.8 yes
N2 H2E O1' 1_545 0.89 2.38 2.998(10) 126.3 yes
N2 H2F Cl1 . 0.89 2.56 3.407(3) 158.9 yes
C2 H2A Cl1 2_556 0.97 2.94 3.894(5) 168.8 yes
C3 H3D O2 . 0.97 2.38 3.120(7) 132.5 yes
C6 H6C O2 3_666 0.97 2.19 3.002(8) 140.4 yes
C4 H4B Cl1 1_565 0.97 2.84 3.799(7) 168.1 yes
C4' H4'1 O1' 3_676 0.97 1.81 2.72(2) 156.0 yes
C4' H4'2 Cl1 1_565 0.97 2.88 3.827(16) 167.2 yes
O2 H1W Cl1 . 0.840(19) 2.23(2) 3.054(3) 166(4) yes
O2 H2W Cl1 2_656 0.84(2) 2.24(2) 3.069(3) 166(5) 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
Ni1 N2 C1 C2 . . . . -40.4(4) ?
N2 C1 C2 N1 . . . . 57.2(5) ?
C1 C2 N1 C6 . . . . 79.2(5) ?
C1 C2 N1 C3 . . . . -162.3(4) ?
C1 C2 N1 Ni1 . . . . -41.1(4) ?
C6 N1 C3 C4' . . . . -27.4(12) ?
C2 N1 C3 C4' . . . . -148.9(10) ?
Ni1 N1 C3 C4' . . . . 97.7(10) ?
C6 N1 C3 C4 . . . . 43.7(7) ?
C2 N1 C3 C4 . . . . -77.8(6) ?
Ni1 N1 C3 C4 . . . . 168.8(5) ?
C3 N1 C6 C5' . . . . 22.1(12) ?
C2 N1 C6 C5' . . . . 141.0(10) ?
Ni1 N1 C6 C5' . . . . -104.5(10) ?
C3 N1 C6 C5 . . . . -41.7(8) ?
C2 N1 C6 C5 . . . . 77.2(6) ?
Ni1 N1 C6 C5 . . . . -168.3(5) ?
C4 O1 C5 C6 . . . . -53.8(8) ?
N1 C6 C5 O1 . . . . 49.0(9) ?
C5 O1 C4 C3 . . . . 58.6(8) ?
N1 C3 C4 O1 . . . . -56.0(8) ?
N1 C3 C4' O1' . . . . 42.8(18) ?
N1 C6 C5' O1' . . . . -37(2) ?
C6 C5' O1' C4' . . . . 50(2) ?
C3 C4' O1' C5' . . . . -49(2) ?
_cod_database_fobs_code 2022832