#------------------------------------------------------------------------------
#$Date: 2019-07-13 13:01:05 +0300 (Sat, 13 Jul 2019) $
#$Revision: 217010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/30/2243017.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_2243017
loop_
_publ_author_name
'Gutzeit, Florian'
'N\"ather, Christian'
'Herges, Rainer'
_publ_section_title
;
Crystal structure of
(15,20-bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(pyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1'-biphenyl]-4',2-diyl]}porphyrinato)nickel(II)
dichloromethane x-solvate (x > 1/2) showing a rare CN5
coordination
;
_journal_coeditor_code LH5902
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 1180
_journal_page_last 1184
_journal_paper_doi 10.1107/S2056989019009836
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Ni (C63 H31 F10 N5 S2)], 0.5CH2 Cl2'
_chemical_formula_moiety 'C63 H31 F10 N5 Ni S2, 0.5CH2 Cl2'
_chemical_formula_sum 'C63.5 H32 Cl F10 N5 Ni S2'
_chemical_formula_weight 1213.22
_chemical_name_common Scr-S-Hair-Clip-Porphyrin
_chemical_name_systematic
;(15,20-Bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(pyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1'-biphenyl]-4',2-diyl]}porphyrinato)nickel(II)
dichloromethane hemisolvate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2014
_cell_angle_alpha 90
_cell_angle_beta 93.9500(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.0919(3)
_cell_length_b 22.0127(4)
_cell_length_c 17.9648(3)
_cell_measurement_reflns_used 55528
_cell_measurement_temperature 170(2)
_cell_measurement_theta_max 27.003
_cell_measurement_theta_min 1.465
_cell_volume 5559.46(18)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Stoe IPDS-2'
_diffrn_measurement_method 'Omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0413
_diffrn_reflns_av_unetI/netI 0.0228
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_k_max 28
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 55497
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.003
_diffrn_reflns_theta_min 1.465
_exptl_absorpt_coefficient_mu 0.552
_exptl_absorpt_correction_T_max 0.9320
_exptl_absorpt_correction_T_min 0.8546
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(X-RED and X-SHAPE; Stoe & Cie, 2008)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.449
_exptl_crystal_description block
_exptl_crystal_F_000 2460
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.07
_refine_diff_density_max 0.658
_refine_diff_density_min -1.075
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 758
_refine_ls_number_reflns 12087
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.047
_refine_ls_R_factor_all 0.0505
_refine_ls_R_factor_gt 0.0444
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+3.7723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1242
_refine_ls_wR_factor_ref 0.1288
_reflns_number_gt 10733
_reflns_number_total 12087
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file lh5902sup1.cif
_cod_data_source_block I
_cod_original_formula_sum 'C63.50 H32 Cl F10 N5 Ni S2'
_cod_database_code 2243017
_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_hkl_file
;
-2 0 0 1006.47 17.84 0
2 0 0 1004.10 18.45 0
3 0 0 869.26 15.84 0
-3 0 0 860.71 12.67 0
-4 0 0 4027.68 20.76 0
4 0 0 4037.35 21.77 0
5 0 0 7044.24 24.19 0
-6 0 0 2402.47 13.90 0
6 0 0 2395.68 13.41 0
7 0 0 545.36 9.33 0
-7 0 0 549.70 8.48 0
8 0 0 337.84 6.22 0
-8 0 0 345.93 7.19 0
9 0 0 567.00 8.56 0
-9 0 0 561.70 7.94 0
-10 0 0 193.54 7.10 0
10 0 0 179.66 5.63 0
11 0 0 298.89 7.74 0
-11 0 0 313.85 6.78 0
-12 0 0 398.66 7.19 0
12 0 0 404.84 6.37 0
13 0 0 0.68 6.45 0
-13 0 0 -1.14 5.73 0
-14 0 0 3.73 5.96 0
14 0 0 11.58 4.72 0
-15 0 0 562.51 6.09 0
15 0 0 577.39 8.16 0
16 0 0 294.79 7.31 0
-16 0 0 322.82 6.71 0
17 0 0 38.98 4.83 0
-17 0 0 39.00 4.42 0
1 1 0 1019.79 19.76 0
-1 1 0 959.80 19.06 0
1 -1 0 979.49 21.83 0
-1 -1 0 1008.24 21.00 0
-2 -1 0 311.01 11.15 0
2 1 0 308.16 11.12 0
2 -1 0 325.42 11.88 0
-2 1 0 307.59 11.60 0
-3 1 0 907.19 13.25 0
3 -1 0 919.63 16.43 0
-3 -1 0 920.33 12.71 0
3 1 0 874.70 12.65 0
-4 1 0 7836.97 27.52 0
-5 1 0 3974.09 18.49 0
-5 -1 0 3946.95 17.25 0
5 -1 0 3943.54 17.92 0
5 1 0 3933.36 18.42 0
-6 -1 0 51.25 7.21 0
6 1 0 58.20 5.70 0
-6 1 0 59.34 7.49 0
6 -1 0 57.32 5.87 0
-7 1 0 330.72 7.87 0
7 -1 0 337.91 6.76 0
-7 -1 0 325.90 6.22 0
7 1 0 339.83 8.42 0
8 -1 0 333.31 7.89 0
-8 1 0 316.56 7.05 0
8 1 0 320.66 7.73 0
-8 -1 0 329.34 5.68 0
9 1 0 59.08 7.11 0
-9 -1 0 49.04 6.35 0
-9 1 0 52.84 6.41 0
9 -1 0 52.81 7.17 0
-10 1 0 547.71 7.86 0
10 -1 0 591.26 8.65 0
10 1 0 546.96 8.57 0
-10 -1 0 569.37 6.49 0
-11 1 0 202.51 6.66 0
11 1 0 193.58 7.50 0
-11 -1 0 208.51 5.26 0
11 -1 0 210.67 5.75 0
12 -1 0 180.94 5.67 0
-12 -1 0 178.57 6.54 0
-12 1 0 177.28 6.59 0
12 1 0 179.41 5.65 0
13 1 0 38.47 4.82 0
-13 -1 0 47.24 5.81 0
-13 1 0 42.48 4.24 0
13 -1 0 34.51 6.73 0
-14 -1 0 321.85 5.29 0
-14 1 0 334.14 6.71 0
14 1 0 370.17 7.61 0
14 -1 0 335.49 7.49 0
-15 1 0 423.02 6.98 0
15 -1 0 418.20 6.18 0
-15 -1 0 412.52 7.09 0
15 1 0 436.90 7.91 0
16 -1 0 205.60 7.08 0
16 1 0 201.46 5.36 0
-16 1 0 212.65 4.97 0
-16 -1 0 203.43 6.48 0
-17 -1 0 24.03 4.39 0
-17 1 0 35.53 4.42 0
17 -1 0 28.28 6.00 0
17 -1 0 25.18 4.94 0
17 1 0 25.80 6.71 0
0 -2 0 1082.42 21.53 0
0 2 0 1069.87 20.86 0
1 2 0 5532.01 35.01 0
-1 2 0 5542.83 36.25 0
1 -2 0 5723.09 36.93 0
-2 2 0 1.04 8.98 0
2 2 0 78.41 12.42 0
-2 -2 0 4.20 11.94 0
2 -2 0 2.03 9.02 0
3 2 0 41.60 11.43 0
-3 2 0 39.36 12.75 0
3 -2 0 42.37 9.58 0
-3 -2 0 40.84 7.99 0
-4 -2 0 14.19 8.70 0
4 -2 0 9.78 7.68 0
-4 2 0 12.19 7.09 0
4 2 0 10.58 6.61 0
-5 -2 0 44.91 7.82 0
5 -2 0 40.42 6.61 0
5 2 0 47.58 8.07 0
-5 2 0 38.09 6.17 0
6 2 0 2572.46 14.32 0
-6 2 0 2664.98 14.45 0
-6 -2 0 2692.08 14.22 0
6 -2 0 2612.32 13.78 0
7 2 0 1580.71 11.28 0
-7 2 0 1520.31 11.01 0
7 -2 0 1543.14 10.43 0
-7 -2 0 1547.86 9.86 0
-8 2 0 1090.72 9.30 0
8 2 0 1092.51 9.73 0
8 -2 0 1093.30 8.65 0
-8 -2 0 1122.30 9.31 0
-9 2 0 257.10 5.47 0
9 -2 0 273.44 7.86 0
-9 -2 0 270.89 5.46 0
9 2 0 270.42 7.47 0
10 -2 0 958.85 9.70 0
-10 2 0 907.69 7.49 0
-10 -2 0 971.47 8.78 0
10 2 0 949.19 8.11 0
11 2 0 1030.30 8.11 0
-11 2 0 1013.70 8.73 0
11 -2 0 1031.30 7.98 0
-11 -2 0 1062.41 8.81 0
12 -2 0 436.61 6.61 0
-12 -2 0 424.22 7.25 0
12 2 0 462.23 6.50 0
-12 2 0 438.52 7.27 0
-13 2 0 164.58 6.32 0
13 2 0 172.95 5.25 0
-13 -2 0 167.03 6.36 0
13 -2 0 164.88 7.05 0
-14 2 0 15.68 5.76 0
14 2 0 14.18 4.65 0
14 -2 0 18.10 6.97 0
-14 -2 0 20.04 5.93 0
-15 -2 0 109.02 6.33 0
15 2 0 94.02 5.16 0
15 -2 0 106.14 6.82 0
-15 2 0 99.95 4.74 0
16 -2 0 273.76 5.65 0
16 -2 0 302.34 6.87 0
16 2 0 244.99 5.55 0
-16 2 0 293.50 5.20 0
-16 -2 0 272.37 5.14 0
17 -2 0 171.11 5.41 0
17 -2 0 169.19 5.14 0
-17 2 0 166.71 4.92 0
-17 -2 0 186.07 6.57 0
17 2 0 187.75 7.16 0
0 3 0 10.26 12.41 0
0 -3 0 9.32 12.76 0
-1 3 0 2877.33 24.86 0
-1 3 0 2829.15 34.74 0
1 -3 0 2937.74 36.61 0
1 -3 0 2901.33 25.14 0
2 -3 0 3580.96 28.96 0
2 -3 0 3669.00 22.88 0
-2 3 0 3653.24 24.50 0
-2 -3 0 3648.93 22.17 0
2 3 0 3670.19 22.42 0
3 3 0 1048.24 14.80 0
-3 -3 0 1075.18 12.28 0
-3 3 0 1019.42 15.96 0
3 -3 0 1009.44 13.59 0
4 -3 0 55.40 7.37 0
-4 3 0 62.61 9.89 0
4 3 0 56.17 8.95 0
-4 -3 0 60.47 8.57 0
5 -3 0 3627.72 16.97 0
5 3 0 3600.81 17.19 0
-5 -3 0 3734.14 16.49 0
-5 3 0 3676.76 17.72 0
-6 3 0 155.30 8.10 0
-6 -3 0 167.36 7.40 0
6 -3 0 155.29 6.37 0
6 3 0 155.14 5.80 0
-7 3 0 4778.46 16.25 0
7 3 0 4791.87 16.14 0
-7 -3 0 5012.00 17.04 0
7 -3 0 4904.17 16.69 0
8 -3 0 886.58 9.42 0
8 3 0 842.66 7.71 0
-8 3 0 838.70 8.74 0
-8 -3 0 867.95 7.46 0
-9 -3 0 559.94 6.43 0
9 -3 0 558.13 8.70 0
-9 3 0 532.04 6.49 0
9 3 0 559.24 6.78 0
-10 3 0 1.34 6.41 0
10 3 0 -15.36 7.00 0
10 -3 0 -4.60 5.30 0
-10 -3 0 9.47 6.20 0
11 3 0 19.77 5.03 0
11 -3 0 23.11 7.56 0
-11 3 0 16.80 4.68 0
-11 -3 0 21.08 6.46 0
12 3 0 2.08 6.95 0
12 -3 0 9.36 7.11 0
-12 -3 0 7.55 5.83 0
-12 3 0 8.99 6.27 0
13 -3 0 49.71 5.02 0
-13 -3 0 53.69 6.07 0
13 3 0 55.94 6.97 0
-13 3 0 64.89 6.18 0
-14 3 0 696.74 6.54 0
-14 -3 0 713.19 6.61 0
14 -3 0 722.59 7.15 0
14 3 0 736.79 8.55 0
-15 -3 0 280.32 6.71 0
15 -3 0 295.89 6.77 0
15 3 0 279.41 7.52 0
-15 3 0 270.96 5.27 0
15 -3 0 283.19 5.71 0
-16 3 0 -1.98 4.20 0
-16 -3 0 4.31 5.99 0
16 3 0 6.37 6.46 0
16 -3 0 -0.58 4.19 0
16 -3 0 -7.35 4.60 0
-17 3 0 54.64 4.45 0
17 -3 0 46.55 6.77 0
-17 -3 0 53.98 6.17 0
17 3 0 61.36 6.83 0
17 -3 0 48.87 6.45 0
0 -4 0 861.41 13.70 0
0 4 0 876.07 15.96 0
1 -4 0 6737.43 29.96 0
-1 4 0 6746.72 31.27 0
2 -4 0 3816.14 30.42 0
-2 4 0 3707.74 23.67 0
2 4 0 3634.77 21.94 0
-2 4 0 3557.84 29.34 0
2 -4 0 3845.87 23.97 0
3 -4 0 1799.78 18.50 0
-3 -4 0 1825.00 15.39 0
3 4 0 1814.44 14.08 0
3 -4 0 1832.26 17.22 0
-3 4 0 1792.65 16.91 0
4 -4 0 2166.06 15.48 0
-4 4 0 2095.98 15.30 0
4 4 0 2161.72 13.72 0
-4 -4 0 2207.33 14.88 0
5 4 0 740.63 8.57 0
5 -4 0 748.48 11.13 0
-5 -4 0 765.02 9.90 0
-5 4 0 719.00 8.91 0
6 -4 0 615.09 9.69 0
6 4 0 569.88 7.38 0
-6 -4 0 610.83 7.29 0
-6 4 0 592.85 9.52 0
7 4 0 160.13 6.95 0
7 -4 0 165.05 5.87 0
-7 4 0 166.36 7.40 0
-7 -4 0 166.41 6.69 0
8 -4 0 2093.62 10.99 0
8 4 0 2006.78 10.45 0
-8 -4 0 2153.77 11.40 0
-8 4 0 2096.29 11.63 0
-9 -4 0 87.09 4.63 0
-9 4 0 88.34 6.87 0
9 4 0 90.10 6.70 0
9 -4 0 99.96 7.43 0
-10 4 0 484.14 7.93 0
-10 -4 0 482.21 6.10 0
10 -4 0 502.59 8.80 0
10 4 0 469.99 8.07 0
11 4 0 2777.23 11.57 0
-11 4 0 2878.88 12.33 0
11 -4 0 2924.98 11.94 0
-11 -4 0 2918.26 11.36 0
12 -4 0 748.27 8.87 0
12 4 0 725.89 8.73 0
-12 4 0 704.28 6.71 0
-12 -4 0 747.06 7.80 0
-13 -4 0 3.98 4.12 0
-13 4 0 5.46 4.35 0
13 4 0 10.89 4.70 0
13 -4 0 2.07 4.86 0
14 -4 0 14.51 6.70 0
14 -4 0 11.05 5.78 0
-14 -4 0 5.04 4.24 0
-14 4 0 4.42 6.11 0
14 4 0 1.81 6.72 0
-15 4 0 5.60 5.93 0
-15 -4 0 2.84 5.85 0
15 -4 0 5.21 6.67 0
15 -4 0 -1.88 4.17 0
15 4 0 -8.29 6.56 0
16 4 0 246.48 7.30 0
16 -4 0 286.08 6.89 0
-16 4 0 268.11 5.40 0
-16 -4 0 265.87 6.88 0
16 -4 0 275.29 7.41 0
17 -4 0 166.19 5.14 0
-17 4 0 172.17 5.07 0
17 4 0 149.19 7.30 0
17 -4 0 181.75 7.26 0
-17 -4 0 162.96 6.59 0
0 5 0 7.72 12.37 0
0 -5 0 4.16 8.71 0
1 -5 0 735.36 15.24 0
-1 5 0 742.19 12.50 0
1 -5 0 716.72 18.99 0
-1 5 0 728.29 18.57 0
2 -5 0 11.48 12.29 0
-2 5 0 2.08 12.85 0
2 -5 0 9.90 11.18 0
-2 5 0 8.00 10.47 0
2 5 0 10.93 9.84 0
3 -5 0 387.67 11.41 0
-3 5 0 394.21 11.80 0
3 5 0 394.37 10.08 0
3 -5 0 397.49 11.66 0
4 -5 0 3754.84 21.09 0
4 5 0 3742.15 17.54 0
-4 5 0 3638.89 17.03 0
4 -5 0 3717.29 17.17 0
-4 -5 0 3852.94 17.68 0
-5 5 0 54.29 5.99 0
5 -5 0 47.47 7.37 0
5 5 0 52.88 5.50 0
-5 -5 0 53.76 7.11 0
5 -5 0 55.74 8.43 0
6 -5 0 160.99 5.61 0
-6 5 0 162.50 7.91 0
6 5 0 175.29 7.50 0
-6 -5 0 175.19 6.99 0
6 -5 0 162.39 6.32 0
7 5 0 6.08 6.02 0
-7 5 0 -3.47 6.72 0
7 -5 0 3.80 5.08 0
-7 -5 0 9.23 4.14 0
8 5 0 2176.54 11.68 0
-8 -5 0 2346.04 11.65 0
8 -5 0 2257.44 12.28 0
-8 5 0 2244.20 12.03 0
-9 5 0 173.26 7.34 0
9 -5 0 194.86 7.95 0
9 5 0 173.08 5.50 0
-9 -5 0 189.14 5.08 0
10 -5 0 7.73 7.45 0
-10 -5 0 3.45 6.07 0
10 5 0 8.73 6.83 0
-10 5 0 17.54 6.79 0
-11 -5 0 117.88 6.65 0
-11 5 0 128.33 7.03 0
11 -5 0 123.80 7.97 0
11 5 0 119.86 7.43 0
12 -5 0 1326.69 10.01 0
12 -5 0 1374.89 9.88 0
-12 -5 0 1365.59 9.06 0
12 5 0 1328.71 8.58 0
-12 5 0 1229.30 8.06 0
13 -5 0 17.08 6.00 0
-13 -5 0 19.36 4.12 0
13 -5 0 18.67 4.85 0
13 5 0 17.37 6.60 0
-13 5 0 13.59 6.15 0
14 -5 0 51.65 5.94 0
14 -5 0 42.90 7.01 0
-14 5 0 54.93 4.54 0
14 5 0 53.09 4.87 0
-14 -5 0 59.70 6.12 0
15 5 0 12.39 6.50 0
15 -5 0 4.37 4.82 0
15 -5 0 15.37 4.23 0
-15 5 0 13.72 5.90 0
-15 -5 0 9.61 5.81 0
16 -5 0 5.24 4.69 0
-16 -5 0 5.04 4.35 0
16 5 0 15.39 6.89 0
16 -5 0 20.06 6.02 0
-16 5 0 9.77 4.28 0
-17 5 0 22.44 4.40 0
17 5 0 22.51 4.90 0
17 -5 0 6.74 6.20 0
17 -5 0 18.62 4.83 0
-17 -5 0 14.07 4.41 0
0 6 0 40.22 11.87 0
1 -6 0 15.14 11.34 0
-1 6 0 7.44 13.60 0
-1 6 0 17.57 12.00 0
2 -6 0 774.66 10.84 0
-2 6 0 756.52 13.13 0
2 -6 0 791.66 17.09 0
-2 6 0 733.61 14.86 0
3 -6 0 2770.84 22.39 0
3 6 0 2680.92 14.81 0
3 -6 0 2768.41 15.38 0
-3 6 0 2696.06 15.25 0
4 -6 0 562.25 10.79 0
-4 -6 0 575.36 7.85 0
4 6 0 572.75 8.08 0
-4 6 0 558.58 10.47 0
4 -6 0 581.80 8.52 0
5 6 0 26.62 7.12 0
5 -6 0 21.40 6.97 0
-5 6 0 29.40 8.04 0
-5 -6 0 26.62 4.86 0
5 -6 0 14.41 8.20 0
6 -6 0 11.67 6.41 0
6 -6 0 7.76 5.44 0
-6 -6 0 9.39 6.33 0
-6 6 0 4.74 7.50 0
6 6 0 16.11 6.63 0
-7 6 0 75.04 5.08 0
7 6 0 91.14 6.45 0
7 -6 0 75.00 4.72 0
7 -6 0 79.59 7.27 0
-7 -6 0 88.92 6.14 0
-8 -6 0 908.46 7.51 0
8 -6 0 870.00 9.17 0
8 -6 0 907.61 9.69 0
-8 6 0 879.10 9.34 0
8 6 0 832.08 7.49 0
9 6 0 57.60 4.74 0
-9 -6 0 74.46 6.38 0
-9 6 0 68.97 5.21 0
9 -6 0 55.78 7.79 0
9 -6 0 67.21 6.23 0
-10 -6 0 0.87 4.21 0
10 -6 0 12.87 5.28 0
10 -6 0 6.46 4.26 0
10 6 0 17.45 6.57 0
-10 6 0 1.94 6.65 0
11 -6 0 310.17 7.02 0
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0 4 22 16.88 4.40 0
0 -4 22 20.45 4.58 0
1 4 22 8.96 4.39 0
1 -4 22 9.60 6.28 0
2 4 22 71.50 6.77 0
2 -4 22 71.14 6.60 0
3 4 22 27.88 6.46 0
3 -4 22 22.35 6.54 0
5 -5 -22 -3.14 4.43 0
5 5 -22 9.19 6.72 0
-5 5 22 0.16 6.16 0
-5 -5 22 0.71 6.18 0
4 -5 -22 3.57 4.75 0
4 5 -22 6.92 6.67 0
-4 5 22 -4.76 4.28 0
-4 -5 22 9.32 6.07 0
3 5 -22 5.70 6.48 0
-3 5 22 1.31 4.65 0
-3 -5 22 -2.33 6.05 0
-2 5 22 29.00 6.23 0
-2 -5 22 14.92 4.49 0
-1 5 22 30.05 6.48 0
-1 -5 22 28.82 6.29 0
0 5 22 -1.37 6.22 0
0 -5 22 -5.54 6.29 0
1 5 22 8.29 6.23 0
1 -5 22 11.53 6.37 0
2 5 22 127.49 7.07 0
2 -5 22 130.11 6.90 0
4 6 -22 -2.33 6.65 0
-4 6 22 -5.13 6.27 0
-4 -6 22 -5.00 6.38 0
3 6 -22 -2.08 6.62 0
-3 6 22 9.69 6.16 0
-3 -6 22 7.19 4.38 0
-2 6 22 190.05 5.34 0
-2 -6 22 191.54 7.10 0
-1 6 22 36.55 4.67 0
-1 -6 22 48.88 6.22 0
0 6 22 19.35 4.57 0
0 -6 22 9.83 6.21 0
1 6 22 3.90 4.70 0
1 -6 22 -1.99 6.35 0
2 6 22 18.55 6.43 0
2 -6 22 20.46 4.64 0
3 7 -22 37.88 6.83 0
-3 7 22 17.90 6.43 0
-3 -7 22 21.02 4.52 0
-2 7 22 39.05 6.44 0
-2 -7 22 44.15 6.40 0
-1 7 22 8.92 6.43 0
-1 -7 22 -4.71 6.26 0
0 7 22 85.97 6.53 0
0 -7 22 86.02 6.77 0
1 7 22 130.06 6.69 0
1 -7 22 111.37 6.86 0
-1 8 22 17.59 4.50 0
-1 -8 22 18.11 6.24 0
;
_shelx_hkl_checksum 25623
_shelx_res_file
;
TITL FG101_4 at 170 K in P2(1)/c
CELL 0.71073 14.0919 22.0127 17.9648 90.000 93.950 90.000
ZERR 4.0 0.0003 0.0004 0.0003 0.000 0.001 0.000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H N S F NI CL
UNIT 254 128 20 8 40 4 4
L.S. 10
ACTA
TEMP -103
BOND $H
HTAB
EQIV $1 -x+1, -y+1, -z+1
HTAB C2 S2_$1
HTAB C47 N4
HTAB C48 N2
HTAB C71 N1_$1
MPLA C21 > F5
MPLA N1 N2 N3 N3
MPLA C27 > F10
MPLA C33 > C38
MPLA C39 > C44
MPLA N1 N2 N3 N4
MPLA C58 > C63
MPLA C52 > C57
MPLA C46 > C50
MPLA N1 N2 N3 N4
ABIN
OMIT 0 2 0
OMIT 1 0 2
OMIT 1 3 5
OMIT -1 1 1
OMIT 0 2 2
OMIT 2 3 3
OMIT 2 1 3
OMIT 0 0 4
WGHT 0.075800 3.772300
FVAR 0.46945 0.70000
NI1 6 0.587984 0.716469 0.576418 11.00000 0.02354 0.01875 =
0.02204 0.00049 0.00226 -0.00082
N1 3 0.593484 0.633288 0.626680 11.00000 0.02724 0.02118 =
0.02545 0.00120 0.00350 0.00047
N2 3 0.463075 0.733530 0.623946 11.00000 0.02555 0.02037 =
0.02320 0.00162 0.00235 -0.00047
N3 3 0.595647 0.806590 0.551010 11.00000 0.02422 0.02138 =
0.02436 0.00009 0.00261 -0.00114
N4 3 0.726763 0.706528 0.554094 11.00000 0.02528 0.01984 =
0.02671 0.00016 0.00251 -0.00111
C1 1 0.664290 0.590832 0.623126 11.00000 0.03083 0.02109 =
0.02871 0.00155 0.00130 0.00185
C2 1 0.634882 0.534239 0.655071 11.00000 0.03854 0.02214 =
0.04014 0.00540 0.00824 0.00295
AFIX 43
H2 2 0.670822 0.497736 0.659196 11.00000 -1.20000
AFIX 0
C3 1 0.547260 0.542962 0.677805 11.00000 0.03886 0.02293 =
0.04020 0.00570 0.01014 0.00037
AFIX 43
H3 2 0.509202 0.513742 0.700798 11.00000 -1.20000
AFIX 0
C4 1 0.521675 0.605278 0.660690 11.00000 0.03136 0.02284 =
0.02593 0.00242 0.00355 -0.00173
C5 1 0.436264 0.632647 0.677590 11.00000 0.03022 0.02523 =
0.02498 0.00292 0.00421 -0.00239
C6 1 0.410631 0.692937 0.662079 11.00000 0.02582 0.02546 =
0.02368 0.00054 0.00286 -0.00159
C7 1 0.324990 0.721486 0.684155 11.00000 0.03018 0.03193 =
0.03056 0.00434 0.00761 0.00085
AFIX 43
H7 2 0.276993 0.703136 0.711228 11.00000 -1.20000
AFIX 0
C8 1 0.325893 0.779254 0.659071 11.00000 0.02990 0.02998 =
0.03088 0.00412 0.00622 0.00392
AFIX 43
H8 2 0.278638 0.809296 0.665109 11.00000 -1.20000
AFIX 0
C9 1 0.412231 0.786714 0.621355 11.00000 0.02494 0.02503 =
0.02323 0.00083 0.00180 0.00195
C10 1 0.439301 0.840983 0.588215 11.00000 0.02603 0.02324 =
0.02338 0.00007 -0.00134 0.00202
C11 1 0.526142 0.849598 0.556332 11.00000 0.02779 0.02195 =
0.02372 0.00130 0.00037 0.00009
C12 1 0.556248 0.906521 0.526419 11.00000 0.03289 0.02248 =
0.03658 0.00422 0.00398 0.00112
AFIX 43
H12 2 0.520303 0.943024 0.522334 11.00000 -1.20000
AFIX 0
C13 1 0.645486 0.898080 0.505252 11.00000 0.03172 0.02342 =
0.03879 0.00490 0.00670 -0.00074
AFIX 43
H13 2 0.684646 0.927721 0.484168 11.00000 -1.20000
AFIX 0
C14 1 0.669907 0.835654 0.520723 11.00000 0.02817 0.02193 =
0.02663 0.00100 0.00248 -0.00239
C15 1 0.757323 0.809480 0.507402 11.00000 0.02613 0.02388 =
0.02926 -0.00037 0.00313 -0.00278
C16 1 0.783116 0.749443 0.523389 11.00000 0.02458 0.02294 =
0.02968 -0.00079 0.00209 -0.00167
C17 1 0.875120 0.723709 0.511737 11.00000 0.02675 0.02746 =
0.04480 0.00101 0.00896 -0.00123
AFIX 43
H17 2 0.926952 0.743953 0.491388 11.00000 -1.20000
AFIX 0
C18 1 0.873696 0.665554 0.535152 11.00000 0.02737 0.02619 =
0.04358 0.00081 0.00591 0.00143
AFIX 43
H18 2 0.924094 0.636970 0.534099 11.00000 -1.20000
AFIX 0
C19 1 0.781065 0.655025 0.562098 11.00000 0.02632 0.02381 =
0.02944 -0.00136 0.00196 0.00099
C20 1 0.751743 0.600628 0.593404 11.00000 0.02902 0.02187 =
0.02889 -0.00069 0.00129 0.00073
C21 1 0.367503 0.594329 0.716626 11.00000 0.03569 0.02360 =
0.03284 0.00377 0.01115 -0.00057
C22 1 0.281882 0.575732 0.681817 11.00000 0.04564 0.04577 =
0.03996 0.00254 0.00782 -0.01559
C23 1 0.218026 0.539960 0.717635 11.00000 0.05466 0.06321 =
0.06398 0.00213 0.01259 -0.03118
C24 1 0.239897 0.522263 0.790032 11.00000 0.06967 0.04519 =
0.06523 0.00928 0.03261 -0.02030
C25 1 0.324951 0.539479 0.826638 11.00000 0.06776 0.03109 =
0.04170 0.01156 0.02448 0.00563
C26 1 0.387103 0.575399 0.789842 11.00000 0.04097 0.02709 =
0.03545 0.00374 0.01205 0.00459
F1 5 0.257704 0.592882 0.611616 11.00000 0.05035 0.07970 =
0.04326 0.00816 -0.00468 -0.02566
F2 5 0.135677 0.523457 0.681999 11.00000 0.07368 0.13284 =
0.08751 0.00276 0.00728 -0.07212
F3 5 0.178635 0.487613 0.825396 11.00000 0.10106 0.08055 =
0.09667 0.01859 0.04806 -0.04364
F4 5 0.346361 0.522644 0.897432 11.00000 0.09304 0.05032 =
0.04580 0.02409 0.02866 0.01246
F5 5 0.468373 0.591944 0.826925 11.00000 0.04664 0.05285 =
0.03230 0.00860 0.00422 0.00780
C27 1 0.821252 0.549096 0.598742 11.00000 0.02785 0.02183 =
0.04202 0.00295 0.00341 -0.00031
C28 1 0.862574 0.530540 0.666893 11.00000 0.03434 0.03361 =
0.04668 0.00320 -0.00293 -0.00033
C29 1 0.924570 0.481969 0.674568 11.00000 0.03324 0.04432 =
0.06967 0.01941 -0.00632 0.00292
C30 1 0.946801 0.450354 0.611707 11.00000 0.02906 0.02989 =
0.09565 0.01202 0.01152 0.00807
C31 1 0.907997 0.467787 0.543110 11.00000 0.03285 0.02687 =
0.07603 -0.00593 0.01913 0.00024
C32 1 0.846414 0.516545 0.536897 11.00000 0.03235 0.02618 =
0.04967 -0.00001 0.00912 -0.00128
F6 5 0.841951 0.560182 0.728973 11.00000 0.05951 0.05602 =
0.04011 -0.00036 -0.00997 0.00518
F7 5 0.961997 0.465477 0.741556 11.00000 0.05628 0.08082 =
0.08551 0.03360 -0.01715 0.01705
F8 5 1.005982 0.402820 0.617976 11.00000 0.04704 0.04268 =
0.14123 0.02096 0.01674 0.02365
F9 5 0.929615 0.436609 0.482277 11.00000 0.05445 0.04022 =
0.09646 -0.01817 0.03223 0.00600
F10 5 0.810398 0.532106 0.468608 11.00000 0.05626 0.04444 =
0.04100 -0.00543 0.01095 0.00553
C33 1 0.831569 0.849309 0.476459 11.00000 0.02488 0.02183 =
0.03799 0.00321 0.00432 0.00022
C34 1 0.882604 0.889140 0.524138 11.00000 0.03147 0.02622 =
0.04135 -0.00091 0.00432 -0.00139
AFIX 43
H34 2 0.866166 0.893058 0.574318 11.00000 -1.20000
AFIX 0
C35 1 0.956870 0.923119 0.499668 11.00000 0.02976 0.02476 =
0.05393 0.00129 0.00078 -0.00471
AFIX 43
H35 2 0.991130 0.950158 0.532824 11.00000 -1.20000
AFIX 0
C36 1 0.981100 0.917513 0.426406 11.00000 0.02889 0.02932 =
0.05469 0.00891 0.00596 -0.00471
AFIX 43
H36 2 1.032602 0.940315 0.409404 11.00000 -1.20000
AFIX 0
C37 1 0.930143 0.878694 0.378268 11.00000 0.03220 0.03374 =
0.04216 0.00972 0.00750 -0.00135
AFIX 43
H37 2 0.946835 0.875263 0.328100 11.00000 -1.20000
AFIX 0
C38 1 0.854607 0.844440 0.402010 11.00000 0.02742 0.02602 =
0.03948 0.00477 0.00422 -0.00042
C39 1 0.800676 0.802061 0.350350 11.00000 0.03370 0.03197 =
0.03291 0.00448 0.00700 -0.00537
C40 1 0.845981 0.752243 0.320512 11.00000 0.03047 0.04972 =
0.05464 -0.01039 0.00733 -0.00416
AFIX 43
H40 2 0.913058 0.748289 0.328332 11.00000 -1.20000
AFIX 0
C41 1 0.794850 0.708596 0.279796 11.00000 0.03837 0.04993 =
0.05463 -0.01676 0.01012 -0.00334
AFIX 43
H41 2 0.826818 0.674419 0.261107 11.00000 -1.20000
AFIX 0
C42 1 0.696742 0.714223 0.265860 11.00000 0.03825 0.04260 =
0.02745 0.00189 0.00398 -0.00582
C43 1 0.652386 0.765884 0.291061 11.00000 0.03644 0.04421 =
0.03366 0.00561 -0.00319 -0.00033
AFIX 43
H43 2 0.586228 0.771654 0.279356 11.00000 -1.20000
AFIX 0
C44 1 0.703482 0.809094 0.333062 11.00000 0.03943 0.03481 =
0.03954 0.00414 -0.00090 0.00140
AFIX 43
H44 2 0.671827 0.843953 0.350283 11.00000 -1.20000
AFIX 0
C45 1 0.640095 0.663796 0.228851 11.00000 0.04206 0.04824 =
0.02653 -0.00262 0.00258 -0.00761
AFIX 23
H45A 2 0.673036 0.649043 0.185403 11.00000 -1.20000
H45B 2 0.577059 0.679551 0.210252 11.00000 -1.20000
AFIX 0
S1 4 0.623566 0.600054 0.292827 11.00000 0.03751 0.03511 =
0.03151 -0.00833 0.00624 -0.00195
C46 1 0.546939 0.632726 0.356313 11.00000 0.03464 0.02718 =
0.02592 -0.00216 0.00398 -0.00333
C47 1 0.583791 0.662012 0.420822 11.00000 0.02900 0.02671 =
0.02617 -0.00058 0.00161 -0.00208
AFIX 43
H47 2 0.650513 0.668390 0.427436 11.00000 -1.20000
AFIX 0
N5 3 0.528410 0.681589 0.474084 11.00000 0.02979 0.02376 =
0.02348 0.00040 0.00132 -0.00225
C48 1 0.434313 0.671590 0.464499 11.00000 0.02984 0.02633 =
0.02720 -0.00120 0.00253 -0.00208
AFIX 43
H48 2 0.395009 0.684765 0.502246 11.00000 -1.20000
AFIX 0
C49 1 0.391748 0.642767 0.401696 11.00000 0.02952 0.02792 =
0.03301 -0.00049 0.00071 -0.00498
C50 1 0.449353 0.623996 0.346512 11.00000 0.03534 0.02899 =
0.02736 -0.00364 -0.00114 -0.00416
AFIX 43
H50 2 0.422228 0.605314 0.302363 11.00000 -1.20000
AFIX 0
S2 4 0.269108 0.624649 0.396634 11.00000 0.02954 0.03296 =
0.04087 -0.00439 0.00161 -0.00781
C51 1 0.217741 0.691048 0.346708 11.00000 0.03645 0.04001 =
0.03586 -0.00566 -0.00505 -0.00342
AFIX 23
H51A 2 0.248910 0.696449 0.299422 11.00000 -1.20000
H51B 2 0.149109 0.683968 0.334222 11.00000 -1.20000
AFIX 0
C52 1 0.230139 0.747380 0.392495 11.00000 0.03374 0.03482 =
0.03187 -0.00116 -0.00375 -0.00065
C53 1 0.164318 0.763505 0.443216 11.00000 0.02918 0.04097 =
0.04832 -0.00559 0.00123 -0.00589
AFIX 43
H53 2 0.107346 0.740651 0.445085 11.00000 -1.20000
AFIX 0
C54 1 0.180408 0.812344 0.491083 11.00000 0.02931 0.04009 =
0.04372 -0.00444 0.00437 0.00086
AFIX 43
H54 2 0.133873 0.823084 0.524584 11.00000 -1.20000
AFIX 0
C55 1 0.264306 0.845865 0.490511 11.00000 0.02915 0.02687 =
0.03140 0.00339 -0.00205 0.00296
C56 1 0.328763 0.831314 0.437733 11.00000 0.03161 0.03088 =
0.02978 0.00421 -0.00001 -0.00109
AFIX 43
H56 2 0.385092 0.854710 0.435162 11.00000 -1.20000
AFIX 0
C57 1 0.311595 0.783071 0.388929 11.00000 0.03600 0.03481 =
0.02748 0.00083 0.00129 -0.00188
AFIX 43
H57 2 0.355703 0.774244 0.352738 11.00000 -1.20000
AFIX 0
C58 1 0.286483 0.894434 0.546061 11.00000 0.02923 0.02481 =
0.03062 0.00339 0.00419 0.00229
C59 1 0.221386 0.941301 0.555724 11.00000 0.02822 0.03291 =
0.03913 0.00278 0.00019 0.00561
AFIX 43
H59 2 0.162683 0.941705 0.526362 11.00000 -1.20000
AFIX 0
C60 1 0.241002 0.987036 0.607260 11.00000 0.03708 0.02773 =
0.04261 0.00265 0.00864 0.00936
AFIX 43
H60 2 0.195665 1.018245 0.613483 11.00000 -1.20000
AFIX 0
C61 1 0.326635 0.987321 0.649731 11.00000 0.04374 0.02608 =
0.03328 -0.00165 0.00385 0.00446
AFIX 43
H61 2 0.340926 1.019166 0.684396 11.00000 -1.20000
AFIX 0
C62 1 0.391726 0.940751 0.641437 11.00000 0.03408 0.02738 =
0.03041 0.00089 0.00022 0.00336
AFIX 43
H62 2 0.450527 0.941049 0.670671 11.00000 -1.20000
AFIX 0
C63 1 0.371965 0.893508 0.590746 11.00000 0.02710 0.02337 =
0.02591 0.00289 0.00442 0.00159
C71 1 0.495030 0.475351 0.507091 10.50000 0.06681 0.05279 =
0.06337 0.00520 0.00441 -0.00357
AFIX 3
H71A 2 0.518000 0.459311 0.554661 10.50000 -1.20000
H71B 2 0.473380 0.441971 0.476001 10.50000 -1.20000
AFIX 0
CL1 7 0.588279 0.512576 0.466113 10.50000 0.09023 0.08247 =
0.07616 0.00251 -0.00031 -0.01861
CL2 7 0.398442 0.524996 0.519628 10.50000 0.09506 0.07449 =
0.07523 -0.00737 -0.00478 0.00368
HKLF 4
REM FG101_4 at 170 K in P2(1)/c
REM R1 = 0.0444 for 10733 Fo > 4sig(Fo) and 0.0505 for all 12087 data
REM 758 parameters refined using 0 restraints
END
WGHT 0.0755 3.7999
REM Instructions for potential hydrogen bonds
HTAB C2 S2_$1
HTAB C47 N4
HTAB C48 N2
HTAB C71 N1_$1
REM Highest difference peak 0.658, deepest hole -1.075, 1-sigma level 0.070
Q1 1 0.6621 0.7149 0.5775 11.00000 0.05 0.66
Q2 1 0.5137 0.7192 0.5844 11.00000 0.05 0.51
Q3 1 0.3344 0.6321 0.3973 11.00000 0.05 0.46
Q4 1 0.4804 0.8414 0.5664 11.00000 0.05 0.37
Q5 1 0.4731 0.6193 0.6615 11.00000 0.05 0.35
Q6 1 0.7448 0.7087 0.2708 11.00000 0.05 0.32
Q7 1 0.7042 0.8188 0.5041 11.00000 0.05 0.31
Q8 1 0.5634 0.6500 0.3823 11.00000 0.05 0.30
Q9 1 0.8305 0.7409 0.5220 11.00000 0.05 0.29
Q10 1 0.7508 0.8049 0.3362 11.00000 0.05 0.29
Q11 1 0.6895 0.6010 0.3139 11.00000 0.05 0.29
Q12 1 0.3745 0.7094 0.6792 11.00000 0.05 0.28
Q13 1 0.7120 0.5970 0.6098 11.00000 0.05 0.28
Q14 1 0.3230 0.8903 0.5678 11.00000 0.05 0.27
Q15 1 0.5021 0.6275 0.3515 11.00000 0.05 0.27
Q16 1 0.5965 0.9021 0.5016 11.00000 0.05 0.27
Q17 1 0.8274 0.6553 0.5536 11.00000 0.05 0.26
Q18 1 0.7888 0.5772 0.6005 11.00000 0.05 0.26
Q19 1 0.3597 0.7808 0.6296 11.00000 0.05 0.26
Q20 1 0.5319 0.8767 0.5383 11.00000 0.05 0.26
;
_shelx_res_checksum 89715
_shelx_fab_file
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4 0 0 9.34 0.00
5 0 0 -17.93 0.00
6 0 0 -29.67 0.00
7 0 0 -30.01 0.00
8 0 0 -23.29 0.00
9 0 0 -13.55 0.00
10 0 0 -4.45 0.00
11 0 0 1.56 0.00
12 0 0 3.83 0.00
13 0 0 3.27 0.00
14 0 0 1.38 0.00
15 0 0 -0.50 0.00
16 0 0 -1.59 0.00
17 0 0 -1.73 0.00
1 1 0 50.02 0.00
2 1 0 82.51 0.00
3 1 0 90.30 0.00
4 1 0 78.20 0.00
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9 1 0 -6.77 0.00
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12 1 0 -1.99 0.00
13 1 0 1.43 0.00
14 1 0 3.23 0.00
15 1 0 3.33 0.00
16 1 0 2.30 0.00
17 1 0 0.97 0.00
0 2 0 -116.74 0.00
1 2 0 -105.10 0.00
2 2 0 -75.23 0.00
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4 2 0 -7.95 0.00
5 2 0 12.07 0.00
6 2 0 20.96 0.00
7 2 0 21.52 0.00
8 2 0 16.90 0.00
9 2 0 9.94 0.00
10 2 0 3.18 0.00
11 2 0 -1.52 0.00
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13 2 0 -3.06 0.00
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16 2 0 1.23 0.00
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3 3 0 -38.04 0.00
4 3 0 -34.37 0.00
5 3 0 -25.55 0.00
6 3 0 -15.43 0.00
7 3 0 -6.57 0.00
8 3 0 -0.05 0.00
9 3 0 3.77 0.00
10 3 0 4.87 0.00
11 3 0 3.74 0.00
12 3 0 1.45 0.00
13 3 0 -0.78 0.00
14 3 0 -2.07 0.00
15 3 0 -2.17 0.00
16 3 0 -1.43 0.00
17 3 0 -0.46 0.00
0 4 0 19.66 0.00
1 4 0 18.74 0.00
2 4 0 15.73 0.00
3 4 0 10.66 0.00
4 4 0 4.78 0.00
5 4 0 0.00 0.00
6 4 0 -2.59 0.00
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-7 26 5 -0.23 0.00
-6 26 5 -0.16 0.00
6 26 5 0.29 0.00
-5 27 5 -0.14 0.00
-4 27 5 -0.15 0.00
3 27 5 0.49 0.00
4 27 5 0.36 0.00
-1 28 5 0.10 0.00
0 28 5 -0.12 0.00
1 28 5 -0.37 0.00
-18 0 6 2.28 0.00
-6 0 6 30.61 0.00
-18 1 6 -0.19 0.00
-18 2 6 -1.60 0.00
17 2 6 -0.67 0.00
2 3 6 -6.41 0.00
17 3 6 0.54 0.00
17 4 6 -0.27 0.00
17 5 6 0.41 0.00
17 6 6 0.70 0.00
-17 8 6 -1.42 0.00
-17 9 6 -1.29 0.00
16 10 6 0.03 0.00
-16 12 6 0.10 0.00
-16 13 6 -0.06 0.00
15 13 6 -0.38 0.00
15 14 6 -0.33 0.00
-15 15 6 -0.71 0.00
14 16 6 -0.13 0.00
-14 17 6 1.10 0.00
13 18 6 0.54 0.00
-13 19 6 -0.61 0.00
12 20 6 -0.31 0.00
11 21 6 0.78 0.00
-11 22 6 0.02 0.00
10 22 6 -0.58 0.00
-10 23 6 0.35 0.00
9 23 6 0.15 0.00
-9 24 6 0.07 0.00
8 24 6 -0.27 0.00
-8 25 6 -0.10 0.00
7 25 6 0.25 0.00
-6 26 6 -0.17 0.00
5 26 6 0.48 0.00
-4 27 6 -0.23 0.00
-3 27 6 0.02 0.00
2 27 6 -0.22 0.00
3 27 6 -0.20 0.00
17 1 7 -0.33 0.00
17 2 7 0.34 0.00
2 3 7 -19.90 0.00
17 3 7 0.56 0.00
2 4 7 29.69 0.00
-17 7 7 1.06 0.00
-17 8 7 -0.62 0.00
16 8 7 0.32 0.00
16 9 7 0.59 0.00
-16 11 7 -0.59 0.00
-16 12 7 0.58 0.00
15 12 7 0.53 0.00
15 13 7 -0.40 0.00
-15 14 7 -0.24 0.00
-15 15 7 -1.11 0.00
14 15 7 0.64 0.00
-14 17 7 0.69 0.00
13 17 7 -0.15 0.00
-13 19 7 0.32 0.00
12 19 7 -0.05 0.00
-12 20 7 0.61 0.00
-11 21 7 -0.27 0.00
10 22 7 -0.56 0.00
9 23 7 0.47 0.00
-8 24 7 0.03 0.00
8 24 7 -0.30 0.00
-7 25 7 0.11 0.00
6 25 7 0.15 0.00
-6 26 7 -0.12 0.00
-5 26 7 -0.04 0.00
4 26 7 -0.13 0.00
5 26 7 0.03 0.00
-3 27 7 0.04 0.00
-2 27 7 0.25 0.00
-1 27 7 0.36 0.00
0 27 7 0.28 0.00
1 27 7 0.06 0.00
2 27 7 -0.19 0.00
-17 5 8 -0.53 0.00
-17 6 8 -1.11 0.00
16 6 8 0.30 0.00
-17 7 8 -0.13 0.00
16 7 8 1.35 0.00
16 8 8 -0.30 0.00
-16 11 8 -1.43 0.00
15 11 8 0.49 0.00
15 12 8 -0.34 0.00
-15 14 8 0.20 0.00
14 14 8 -0.21 0.00
-14 16 8 0.21 0.00
13 16 8 1.07 0.00
13 17 8 0.06 0.00
-13 18 8 -0.54 0.00
12 18 8 -0.66 0.00
-12 20 8 0.63 0.00
11 20 8 -0.37 0.00
-11 21 8 0.27 0.00
10 21 8 -0.59 0.00
-10 22 8 0.13 0.00
9 22 8 0.70 0.00
-9 23 8 0.49 0.00
8 23 8 -0.08 0.00
-8 24 8 -0.05 0.00
7 24 8 -0.24 0.00
-7 25 8 -0.30 0.00
-6 25 8 -0.17 0.00
5 25 8 -0.15 0.00
6 25 8 -0.08 0.00
-5 26 8 -0.12 0.00
-4 26 8 -0.19 0.00
3 26 8 -0.27 0.00
4 26 8 -0.39 0.00
-1 27 8 -0.22 0.00
0 27 8 -0.04 0.00
-17 1 9 -0.21 0.00
-17 2 9 -1.71 0.00
16 2 9 -1.30 0.00
-17 3 9 0.33 0.00
16 3 9 0.18 0.00
-17 4 9 2.01 0.00
16 4 9 1.01 0.00
-17 5 9 0.05 0.00
16 5 9 -0.15 0.00
-17 6 9 -1.48 0.00
16 6 9 -0.31 0.00
-16 9 9 0.77 0.00
-16 10 9 0.50 0.00
15 10 9 0.77 0.00
-15 13 9 -0.99 0.00
14 13 9 0.60 0.00
-14 15 9 0.59 0.00
13 15 9 0.06 0.00
-14 16 9 -0.01 0.00
13 16 9 0.53 0.00
-13 17 9 -0.06 0.00
12 17 9 -0.40 0.00
12 18 9 0.05 0.00
-12 19 9 -0.43 0.00
11 19 9 -0.02 0.00
-11 20 9 -1.03 0.00
10 20 9 -0.15 0.00
-10 22 9 1.10 0.00
9 22 9 0.17 0.00
8 23 9 -0.34 0.00
-7 24 9 -0.04 0.00
6 24 9 0.53 0.00
-6 25 9 -0.04 0.00
-5 25 9 0.02 0.00
4 25 9 -0.69 0.00
5 25 9 -0.52 0.00
-4 26 9 0.10 0.00
-3 26 9 -0.04 0.00
-2 26 9 -0.02 0.00
-1 26 9 0.25 0.00
0 26 9 0.64 0.00
1 26 9 0.90 0.00
2 26 9 0.87 0.00
3 26 9 0.62 0.00
-17 0 10 3.01 0.00
16 0 10 -0.48 0.00
-17 1 10 -0.14 0.00
16 1 10 -1.02 0.00
-17 2 10 -2.21 0.00
16 2 10 0.63 0.00
-17 3 10 -0.32 0.00
15 7 10 -0.43 0.00
-16 8 10 -1.49 0.00
15 8 10 1.34 0.00
-16 9 10 -1.11 0.00
15 9 10 0.19 0.00
-15 12 10 -0.16 0.00
14 12 10 0.31 0.00
13 14 10 0.63 0.00
-14 15 10 -0.97 0.00
13 15 10 -0.16 0.00
12 16 10 -0.87 0.00
-13 17 10 1.26 0.00
12 17 10 0.94 0.00
-12 18 10 1.16 0.00
11 18 10 -0.51 0.00
-11 20 10 -0.64 0.00
10 20 10 0.80 0.00
-10 21 10 -0.21 0.00
9 21 10 -0.07 0.00
-9 22 10 -0.34 0.00
8 22 10 -0.60 0.00
-8 23 10 -0.17 0.00
7 23 10 0.66 0.00
-6 24 10 0.06 0.00
5 24 10 -0.39 0.00
-5 25 10 -0.02 0.00
-4 25 10 -0.11 0.00
3 25 10 0.45 0.00
4 25 10 0.19 0.00
-1 26 10 0.02 0.00
0 26 10 -0.24 0.00
15 4 11 -0.47 0.00
15 5 11 1.10 0.00
-16 6 11 1.05 0.00
15 6 11 -0.31 0.00
-16 7 11 0.85 0.00
15 7 11 -0.44 0.00
-16 8 11 -0.18 0.00
14 10 11 -0.84 0.00
-15 11 11 -0.39 0.00
14 11 11 0.81 0.00
-14 13 11 0.89 0.00
13 13 11 -0.48 0.00
-14 14 11 0.65 0.00
12 15 11 -0.36 0.00
-13 16 11 -1.02 0.00
12 16 11 0.05 0.00
11 17 11 0.22 0.00
-12 18 11 0.10 0.00
-11 19 11 0.09 0.00
10 19 11 0.03 0.00
-10 20 11 0.93 0.00
9 20 11 0.27 0.00
-9 21 11 0.56 0.00
8 21 11 -0.05 0.00
-8 22 11 -0.44 0.00
7 22 11 0.14 0.00
-7 23 11 -0.64 0.00
6 23 11 -0.28 0.00
-5 24 11 -0.49 0.00
4 24 11 0.05 0.00
-3 25 11 -0.40 0.00
-2 25 11 -0.58 0.00
-1 25 11 -0.77 0.00
0 25 11 -0.80 0.00
1 25 11 -0.51 0.00
2 25 11 -0.03 0.00
-16 0 12 -3.21 0.00
15 0 12 0.86 0.00
-16 1 12 -0.47 0.00
15 1 12 -0.15 0.00
-16 2 12 2.17 0.00
15 2 12 -0.75 0.00
-16 3 12 0.51 0.00
15 3 12 0.57 0.00
-16 4 12 -0.15 0.00
-16 5 12 -0.37 0.00
14 7 12 -1.04 0.00
14 8 12 -0.74 0.00
-15 9 12 1.56 0.00
14 9 12 0.49 0.00
-15 10 12 -0.77 0.00
13 11 12 0.37 0.00
-14 12 12 -0.29 0.00
13 12 12 -0.02 0.00
-14 13 12 0.06 0.00
12 14 12 -0.40 0.00
-13 15 12 0.97 0.00
11 16 12 0.19 0.00
-12 17 12 -0.90 0.00
-11 18 12 -1.18 0.00
10 18 12 0.41 0.00
-10 19 12 -0.79 0.00
9 19 12 -0.02 0.00
8 20 12 -0.24 0.00
7 21 12 0.28 0.00
-7 22 12 0.41 0.00
6 22 12 -0.32 0.00
-6 23 12 -0.30 0.00
-5 23 12 -0.23 0.00
4 23 12 -0.25 0.00
5 23 12 -0.41 0.00
-4 24 12 0.08 0.00
-3 24 12 0.07 0.00
-2 24 12 -0.02 0.00
-1 24 12 -0.13 0.00
0 24 12 -0.13 0.00
1 24 12 0.06 0.00
2 24 12 0.34 0.00
3 24 12 0.56 0.00
14 3 13 1.33 0.00
14 4 13 -0.41 0.00
14 5 13 -0.64 0.00
14 6 13 0.75 0.00
-15 7 13 -1.06 0.00
-15 8 13 -0.34 0.00
13 9 13 1.28 0.00
13 10 13 -0.61 0.00
-14 11 13 0.92 0.00
12 12 13 1.39 0.00
-13 13 13 -1.32 0.00
12 13 13 0.19 0.00
-13 14 13 -1.07 0.00
-12 15 13 0.48 0.00
11 15 13 0.82 0.00
-12 16 13 0.96 0.00
-11 17 13 0.27 0.00
10 17 13 -0.46 0.00
9 18 13 0.62 0.00
-10 19 13 -0.07 0.00
8 19 13 -0.11 0.00
-9 20 13 -0.59 0.00
7 20 13 -0.57 0.00
-8 21 13 -0.56 0.00
-7 21 13 -0.76 0.00
6 21 13 -0.07 0.00
-6 22 13 -0.35 0.00
4 22 13 0.51 0.00
5 22 13 0.47 0.00
-4 23 13 0.13 0.00
-3 23 13 -0.18 0.00
2 23 13 0.35 0.00
3 23 13 0.22 0.00
-15 0 14 2.37 0.00
-15 1 14 1.38 0.00
-15 2 14 -1.75 0.00
-15 3 14 -0.80 0.00
-15 4 14 0.35 0.00
-15 5 14 0.07 0.00
-15 6 14 0.81 0.00
13 6 14 0.25 0.00
13 7 14 1.10 0.00
13 8 14 -0.51 0.00
-14 9 14 -1.37 0.00
-14 10 14 0.45 0.00
12 10 14 -0.24 0.00
12 11 14 -0.31 0.00
-13 12 14 0.52 0.00
11 13 14 0.32 0.00
-12 14 14 -0.42 0.00
10 15 14 -0.69 0.00
-11 16 14 -0.52 0.00
-10 17 14 0.21 0.00
9 17 14 0.37 0.00
-10 18 14 0.75 0.00
8 18 14 -0.18 0.00
-9 19 14 0.82 0.00
7 19 14 -0.14 0.00
-8 20 14 0.32 0.00
6 20 14 -0.23 0.00
-6 21 14 -0.45 0.00
5 21 14 0.56 0.00
-5 22 14 -0.33 0.00
-4 22 14 -0.51 0.00
2 22 14 -0.15 0.00
3 22 14 -0.11 0.00
-2 23 14 -0.27 0.00
-1 23 14 -0.18 0.00
0 23 14 0.06 0.00
13 1 15 0.51 0.00
13 2 15 -0.63 0.00
13 3 15 -0.89 0.00
13 4 15 0.93 0.00
-14 6 15 0.81 0.00
-14 7 15 1.17 0.00
12 8 15 -0.59 0.00
12 9 15 -0.32 0.00
-13 10 15 -0.66 0.00
-13 11 15 -1.18 0.00
11 11 15 -0.34 0.00
11 12 15 -1.03 0.00
-12 13 15 1.13 0.00
10 13 15 1.26 0.00
10 14 15 -0.20 0.00
-11 15 15 -0.03 0.00
9 15 15 -1.13 0.00
-10 16 15 -0.15 0.00
-9 17 15 -0.64 0.00
8 17 15 -0.18 0.00
-9 18 15 -0.21 0.00
7 18 15 -0.86 0.00
-8 19 15 0.05 0.00
-7 19 15 -0.37 0.00
6 19 15 0.55 0.00
-6 20 15 -0.13 0.00
4 20 15 0.16 0.00
5 20 15 0.21 0.00
-5 21 15 0.08 0.00
-4 21 15 0.01 0.00
2 21 15 -0.16 0.00
3 21 15 -0.24 0.00
-2 22 15 -0.43 0.00
-1 22 15 -0.43 0.00
0 22 15 -0.30 0.00
-14 0 16 -0.77 0.00
-14 1 16 -1.14 0.00
12 1 16 0.63 0.00
-14 2 16 0.90 0.00
12 2 16 0.91 0.00
-14 3 16 0.61 0.00
12 3 16 -0.66 0.00
-14 4 16 -0.76 0.00
12 4 16 0.54 0.00
12 5 16 0.25 0.00
12 6 16 -1.20 0.00
-13 7 16 -0.85 0.00
-13 8 16 0.04 0.00
11 8 16 0.92 0.00
-13 9 16 0.81 0.00
11 9 16 -0.58 0.00
-12 11 16 -0.24 0.00
10 11 16 -0.24 0.00
10 12 16 -0.67 0.00
-11 13 16 -0.65 0.00
9 13 16 0.69 0.00
9 14 16 0.30 0.00
-10 15 16 0.66 0.00
8 15 16 -0.16 0.00
-9 16 16 0.59 0.00
7 16 16 -0.29 0.00
-8 17 16 0.45 0.00
7 17 16 -0.32 0.00
-7 18 16 0.23 0.00
5 18 16 0.35 0.00
6 18 16 0.32 0.00
-6 19 16 -0.71 0.00
4 19 16 0.08 0.00
-5 20 16 -0.51 0.00
-4 20 16 -0.60 0.00
-3 20 16 -0.44 0.00
1 20 16 0.48 0.00
2 20 16 0.12 0.00
3 20 16 -0.26 0.00
-1 21 16 -0.17 0.00
0 21 16 0.10 0.00
-13 1 17 0.44 0.00
-13 2 17 0.18 0.00
-13 3 17 -1.25 0.00
11 3 17 -1.02 0.00
-13 4 17 0.36 0.00
11 4 17 -1.21 0.00
-13 5 17 1.47 0.00
11 5 17 1.11 0.00
-13 6 17 -0.53 0.00
11 6 17 0.30 0.00
-12 8 17 -0.48 0.00
-12 9 17 -0.04 0.00
10 9 17 -0.87 0.00
10 10 17 -0.83 0.00
-11 11 17 0.64 0.00
9 11 17 1.40 0.00
-11 12 17 0.64 0.00
9 12 17 0.29 0.00
-10 13 17 0.26 0.00
8 13 17 -0.65 0.00
8 14 17 0.87 0.00
-9 15 17 -0.61 0.00
7 15 17 -0.75 0.00
-8 16 17 0.02 0.00
6 16 17 -0.78 0.00
-7 17 17 -0.12 0.00
5 17 17 1.07 0.00
-6 18 17 0.17 0.00
-5 18 17 0.06 0.00
3 18 17 -0.52 0.00
4 18 17 -0.07 0.00
-4 19 17 0.23 0.00
-3 19 17 0.01 0.00
-2 19 17 -0.08 0.00
-1 19 17 -0.05 0.00
0 19 17 -0.03 0.00
1 19 17 -0.10 0.00
2 19 17 -0.21 0.00
-12 3 18 -0.63 0.00
-12 4 18 -0.02 0.00
10 4 18 -0.14 0.00
-12 5 18 0.17 0.00
10 5 18 1.12 0.00
-12 6 18 -0.32 0.00
10 6 18 -0.19 0.00
-11 8 18 1.18 0.00
9 8 18 0.72 0.00
-11 9 18 -0.21 0.00
9 9 18 0.23 0.00
-10 11 18 -0.49 0.00
8 11 18 0.94 0.00
8 12 18 -0.02 0.00
-9 13 18 0.57 0.00
7 13 18 -0.77 0.00
-8 14 18 0.00 0.00
6 14 18 0.37 0.00
-7 15 18 0.15 0.00
5 15 18 0.14 0.00
-6 16 18 -0.04 0.00
4 16 18 0.14 0.00
-5 17 18 -0.60 0.00
-4 17 18 -0.42 0.00
2 17 18 -0.19 0.00
3 17 18 -0.21 0.00
-3 18 18 -0.57 0.00
-2 18 18 -0.43 0.00
-1 18 18 -0.02 0.00
0 18 18 0.34 0.00
1 18 18 0.36 0.00
9 2 19 0.68 0.00
-11 3 19 0.75 0.00
9 3 19 1.81 0.00
-11 4 19 0.51 0.00
9 4 19 -1.00 0.00
-11 5 19 -1.06 0.00
9 5 19 -1.17 0.00
-11 6 19 -0.60 0.00
9 6 19 0.52 0.00
-10 8 19 0.27 0.00
8 8 19 0.50 0.00
-10 9 19 0.73 0.00
8 9 19 0.85 0.00
-9 10 19 0.89 0.00
7 10 19 -1.06 0.00
-9 11 19 -0.13 0.00
7 11 19 -0.64 0.00
-8 12 19 -0.47 0.00
6 12 19 0.84 0.00
-7 13 19 -0.08 0.00
5 13 19 -0.40 0.00
-7 14 19 -0.19 0.00
-6 14 19 -0.48 0.00
4 14 19 0.19 0.00
5 14 19 -0.07 0.00
-6 15 19 -0.11 0.00
-5 15 19 -0.31 0.00
3 15 19 0.27 0.00
-4 16 19 0.82 0.00
-3 16 19 0.33 0.00
-2 16 19 -0.45 0.00
-1 16 19 -1.07 0.00
0 16 19 -1.29 0.00
1 16 19 -1.20 0.00
2 16 19 -0.95 0.00
-10 0 20 1.47 0.00
8 0 20 0.73 0.00
-10 1 20 -0.21 0.00
8 1 20 -0.23 0.00
-10 2 20 -1.15 0.00
8 2 20 -0.26 0.00
-10 3 20 -0.10 0.00
8 3 20 -0.06 0.00
-10 4 20 0.39 0.00
8 4 20 -0.65 0.00
-10 5 20 0.17 0.00
8 5 20 0.00 0.00
7 6 20 1.29 0.00
-9 7 20 0.78 0.00
7 7 20 -0.08 0.00
-9 8 20 -1.16 0.00
7 8 20 -0.65 0.00
-8 9 20 -1.71 0.00
6 9 20 0.21 0.00
-8 10 20 0.88 0.00
5 10 20 -0.50 0.00
6 10 20 -0.46 0.00
-7 11 20 1.09 0.00
5 11 20 0.07 0.00
-6 12 20 -0.23 0.00
4 12 20 0.50 0.00
-5 13 20 -0.47 0.00
2 13 20 -0.48 0.00
3 13 20 -0.34 0.00
-4 14 20 -0.07 0.00
-3 14 20 -0.16 0.00
-2 14 20 -0.12 0.00
-1 14 20 -0.03 0.00
0 14 20 0.00 0.00
1 14 20 -0.05 0.00
2 14 20 -0.13 0.00
-2 15 20 0.32 0.00
-1 15 20 0.43 0.00
-9 1 21 0.05 0.00
7 1 21 -0.03 0.00
-9 2 21 0.45 0.00
-9 3 21 -0.18 0.00
6 3 21 0.70 0.00
-8 4 21 -0.30 0.00
6 4 21 0.77 0.00
-8 5 21 -0.24 0.00
6 5 21 -0.45 0.00
-8 6 21 -0.02 0.00
6 6 21 0.48 0.00
-8 7 21 0.62 0.00
-7 7 21 0.49 0.00
5 7 21 0.03 0.00
-7 8 21 0.54 0.00
5 8 21 -1.13 0.00
-7 9 21 -0.16 0.00
-6 9 21 -0.01 0.00
4 9 21 0.76 0.00
-6 10 21 -0.11 0.00
-5 10 21 -0.36 0.00
3 10 21 0.35 0.00
4 10 21 0.74 0.00
-5 11 21 0.07 0.00
-4 11 21 0.22 0.00
-3 11 21 0.22 0.00
1 11 21 -0.89 0.00
2 11 21 -1.08 0.00
3 11 21 -1.00 0.00
-4 12 21 0.19 0.00
-3 12 21 0.63 0.00
-2 12 21 1.01 0.00
-1 12 21 1.25 0.00
0 12 21 1.25 0.00
1 12 21 0.98 0.00
-7 0 22 -0.89 0.00
4 0 22 0.91 0.00
5 0 22 0.73 0.00
-7 1 22 -0.80 0.00
4 1 22 0.28 0.00
5 1 22 0.40 0.00
-7 2 22 0.82 0.00
4 2 22 -0.24 0.00
5 2 22 -0.19 0.00
-7 3 22 0.37 0.00
-6 3 22 0.48 0.00
4 3 22 0.12 0.00
-7 4 22 -0.50 0.00
-6 4 22 -0.64 0.00
4 4 22 -0.47 0.00
-6 5 22 0.51 0.00
3 5 22 -0.43 0.00
4 5 22 -0.55 0.00
-6 6 22 0.44 0.00
-5 6 22 0.81 0.00
3 6 22 0.05 0.00
-5 7 22 -0.97 0.00
-4 7 22 -0.62 0.00
2 7 22 0.83 0.00
3 7 22 0.53 0.00
-5 8 22 -0.54 0.00
-4 8 22 -0.82 0.00
-3 8 22 -0.88 0.00
-2 8 22 -0.75 0.00
0 8 22 -0.21 0.00
1 8 22 0.12 0.00
2 8 22 0.36 0.00
-4 9 22 0.34 0.00
-3 9 22 0.00 0.00
-2 9 22 -0.28 0.00
-1 9 22 -0.48 0.00
0 9 22 -0.62 0.00
1 9 22 -0.61 0.00
-1 10 22 -0.01 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 50315)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.063 0.753 0.191 141 41 ' '
2 -0.064 0.253 0.309 140 41 ' '
3 0.063 0.747 0.691 140 41 ' '
4 -0.064 0.247 0.809 140 41 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.448
-1 3 1 3.298
-2 5 1 5.542
1 6 1 5.877
-3 1 2 4.857
1 1 2 2.929
3 2 2 5.377
-3 3 2 5.520
-2 3 2 4.515
2 3 2 4.713
-1 6 2 6.144
1 1 3 3.908
3 2 3 6.007
-2 3 3 5.140
1 3 3 4.706
0 5 3 5.755
-2 7 3 7.807
2 9 3 9.566
-3 0 4 6.078
1 0 4 4.870
1 1 4 4.957
-1 2 4 5.033
1 2 4 5.211
2 2 4 5.865
2 1 5 6.631
1 2 5 6.251
0 3 5 6.335
2 4 5 7.546
2 7 5 9.251
2 3 6 8.106
2 3 7 9.122
2 4 7 9.450
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
TITL FG101_4 at 170 K in P2(1)/c
CELL 14.0919 22.0127 17.9648 90.00 93.95 90.00
SPGR P21/c
# Solvent Accessible Volume = 582.6
# Electrons Found in S.A.V. = 162.5
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.920 0.301 0.267 ! 11.91 eA-3
C102 0.044 0.677 0.189 ! 11.11 eA-3
C103 0.891 0.362 0.213 ! 1.47 eA-3
C104 0.138 0.783 0.219 ! 0.68 eA-3
Q105 0.341 0.280 0.423 ! 0.64 eA-3
Q106 0.290 0.183 0.488 ! 0.59 eA-3
C107 1.002 0.662 0.141 ! 0.58 eA-3
Q108 0.783 0.702 0.293 ! 0.57 eA-3
Q109 0.829 0.843 0.047 ! 0.57 eA-3
C110 0.033 0.830 0.262 ! 0.53 eA-3
Q111 0.482 0.872 0.174 ! 0.53 eA-3
Q112 0.502 0.122 0.157 ! 0.51 eA-3
Q113 0.478 0.278 0.438 ! 0.51 eA-3
Q114 0.520 0.154 0.440 ! 0.51 eA-3
;
_shelx_fab_checksum 81727
_shelxl_version_number 2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni Ni1 0.58798(2) 0.71647(2) 0.57642(2) 0.02141(8) Uani d 1
N N1 0.59348(12) 0.63329(8) 0.62668(9) 0.0245(3) Uani d 1
N N2 0.46308(12) 0.73353(8) 0.62395(9) 0.0230(3) Uani d 1
N N3 0.59565(12) 0.80659(8) 0.55101(9) 0.0233(3) Uani d 1
N N4 0.72676(12) 0.70653(8) 0.55409(10) 0.0239(3) Uani d 1
C C1 0.66429(15) 0.59083(9) 0.62313(12) 0.0269(4) Uani d 1
C C2 0.63488(17) 0.53424(10) 0.65507(13) 0.0334(5) Uani d 1
H H2 0.6708 0.4977 0.6592 0.040 Uiso calc 1
C C3 0.54726(17) 0.54296(10) 0.67780(13) 0.0337(5) Uani d 1
H H3 0.5092 0.5137 0.7008 0.040 Uiso calc 1
C C4 0.52167(15) 0.60528(9) 0.66069(11) 0.0266(4) Uani d 1
C C5 0.43626(15) 0.63265(9) 0.67759(11) 0.0267(4) Uani d 1
C C6 0.41063(14) 0.69294(9) 0.66208(11) 0.0249(4) Uani d 1
C C7 0.32499(16) 0.72149(10) 0.68415(12) 0.0306(4) Uani d 1
H H7 0.2770 0.7031 0.7112 0.037 Uiso calc 1
C C8 0.32589(15) 0.77925(10) 0.65907(12) 0.0301(4) Uani d 1
H H8 0.2786 0.8093 0.6651 0.036 Uiso calc 1
C C9 0.41223(14) 0.78671(9) 0.62136(11) 0.0244(4) Uani d 1
C C10 0.43930(14) 0.84098(9) 0.58821(11) 0.0244(4) Uani d 1
C C11 0.52614(14) 0.84960(9) 0.55633(11) 0.0246(4) Uani d 1
C C12 0.55625(16) 0.90652(10) 0.52642(13) 0.0306(4) Uani d 1
H H12 0.5203 0.9430 0.5223 0.037 Uiso calc 1
C C13 0.64549(16) 0.89808(10) 0.50525(13) 0.0311(4) Uani d 1
H H13 0.6846 0.9277 0.4842 0.037 Uiso calc 1
C C14 0.66991(14) 0.83565(9) 0.52072(11) 0.0255(4) Uani d 1
C C15 0.75732(14) 0.80948(9) 0.50740(12) 0.0264(4) Uani d 1
C C16 0.78312(14) 0.74944(9) 0.52339(12) 0.0257(4) Uani d 1
C C17 0.87512(16) 0.72371(10) 0.51174(14) 0.0327(5) Uani d 1
H H17 0.9270 0.7440 0.4914 0.039 Uiso calc 1
C C18 0.87370(16) 0.66555(10) 0.53515(14) 0.0322(5) Uani d 1
H H18 0.9241 0.6370 0.5341 0.039 Uiso calc 1
C C19 0.78106(14) 0.65502(9) 0.56210(12) 0.0265(4) Uani d 1
C C20 0.75174(15) 0.60063(9) 0.59340(12) 0.0266(4) Uani d 1
C C21 0.36750(16) 0.59433(10) 0.71663(12) 0.0303(4) Uani d 1
C C22 0.2819(2) 0.57573(13) 0.68182(15) 0.0436(6) Uani d 1
C C23 0.2180(2) 0.53996(16) 0.71763(19) 0.0602(8) Uani d 1
C C24 0.2399(3) 0.52226(14) 0.79003(19) 0.0587(8) Uani d 1
C C25 0.3250(2) 0.53948(12) 0.82664(15) 0.0459(6) Uani d 1
C C26 0.38710(17) 0.57540(10) 0.78984(13) 0.0341(5) Uani d 1
F F1 0.25770(12) 0.59288(9) 0.61162(9) 0.0581(5) Uani d 1
F F2 0.13568(17) 0.52346(14) 0.68200(14) 0.0979(9) Uani d 1
F F3 0.17864(18) 0.48761(11) 0.82540(15) 0.0909(8) Uani d 1
F F4 0.34636(15) 0.52264(8) 0.89743(10) 0.0620(5) Uani d 1
F F5 0.46837(11) 0.59194(7) 0.82692(8) 0.0439(3) Uani d 1
C C27 0.82125(15) 0.54910(10) 0.59874(13) 0.0305(4) Uani d 1
C C28 0.86257(17) 0.53054(11) 0.66689(15) 0.0385(5) Uani d 1
C C29 0.92457(19) 0.48197(13) 0.67457(18) 0.0495(7) Uani d 1
C C30 0.94680(18) 0.45035(12) 0.6117(2) 0.0512(7) Uani d 1
C C31 0.90800(18) 0.46779(11) 0.54311(18) 0.0445(6) Uani d 1
C C32 0.84641(17) 0.51655(10) 0.53690(15) 0.0358(5) Uani d 1
F F6 0.84195(12) 0.56018(8) 0.72897(9) 0.0525(4) Uani d 1
F F7 0.96200(14) 0.46548(11) 0.74156(13) 0.0752(6) Uani d 1
F F8 1.00598(13) 0.40282(8) 0.61798(15) 0.0765(7) Uani d 1
F F9 0.92962(13) 0.43661(8) 0.48228(12) 0.0625(5) Uani d 1
F F10 0.81040(12) 0.53211(7) 0.46861(9) 0.0469(4) Uani d 1
C C33 0.83157(14) 0.84931(9) 0.47646(13) 0.0281(4) Uani d 1
C C34 0.88260(16) 0.88914(10) 0.52414(14) 0.0329(5) Uani d 1
H H34 0.8662 0.8931 0.5743 0.040 Uiso calc 1
C C35 0.95687(16) 0.92312(10) 0.49967(15) 0.0362(5) Uani d 1
H H35 0.9911 0.9502 0.5328 0.043 Uiso calc 1
C C36 0.98110(16) 0.91751(11) 0.42641(15) 0.0375(5) Uani d 1
H H36 1.0326 0.9403 0.4094 0.045 Uiso calc 1
C C37 0.93014(16) 0.87869(11) 0.37827(14) 0.0358(5) Uani d 1
H H37 0.9468 0.8753 0.3281 0.043 Uiso calc 1
C C38 0.85461(15) 0.84444(10) 0.40201(13) 0.0309(4) Uani d 1
C C39 0.80068(16) 0.80206(11) 0.35035(13) 0.0326(5) Uani d 1
C C40 0.84598(18) 0.75224(13) 0.32051(16) 0.0447(6) Uani d 1
H H40 0.9131 0.7483 0.3283 0.054 Uiso calc 1
C C41 0.79485(19) 0.70860(14) 0.27980(17) 0.0473(6) Uani d 1
H H41 0.8268 0.6744 0.2611 0.057 Uiso calc 1
C C42 0.69674(18) 0.71422(12) 0.26586(13) 0.0360(5) Uani d 1
C C43 0.65239(18) 0.76588(12) 0.29106(14) 0.0384(5) Uani d 1
H H43 0.5862 0.7717 0.2794 0.046 Uiso calc 1
C C44 0.70348(18) 0.80909(11) 0.33306(14) 0.0381(5) Uani d 1
H H44 0.6718 0.8440 0.3503 0.046 Uiso calc 1
C C45 0.64009(18) 0.66380(12) 0.22885(13) 0.0389(5) Uani d 1
H H45A 0.6730 0.6490 0.1854 0.047 Uiso calc 1
H H45B 0.5771 0.6796 0.2103 0.047 Uiso calc 1
S S1 0.62357(4) 0.60005(3) 0.29283(3) 0.03453(13) Uani d 1
C C46 0.54694(16) 0.63273(10) 0.35631(12) 0.0292(4) Uani d 1
C C47 0.58379(15) 0.66201(9) 0.42082(11) 0.0273(4) Uani d 1
H H47 0.6505 0.6684 0.4274 0.033 Uiso calc 1
N N5 0.52841(12) 0.68159(8) 0.47408(9) 0.0257(3) Uani d 1
C C48 0.43431(15) 0.67159(10) 0.46450(12) 0.0278(4) Uani d 1
H H48 0.3950 0.6848 0.5022 0.033 Uiso calc 1
C C49 0.39175(15) 0.64277(10) 0.40170(13) 0.0302(4) Uani d 1
C C50 0.44935(16) 0.62400(10) 0.34651(12) 0.0307(4) Uani d 1
H H50 0.4222 0.6053 0.3024 0.037 Uiso calc 1
S S2 0.26911(4) 0.62465(3) 0.39663(3) 0.03449(13) Uani d 1
C C51 0.21774(18) 0.69105(12) 0.34671(14) 0.0378(5) Uani d 1
H H51A 0.2489 0.6964 0.2994 0.045 Uiso calc 1
H H51B 0.1491 0.6840 0.3342 0.045 Uiso calc 1
C C52 0.23014(16) 0.74738(11) 0.39249(13) 0.0338(5) Uani d 1
C C53 0.16432(17) 0.76351(12) 0.44322(15) 0.0396(5) Uani d 1
H H53 0.1073 0.7407 0.4451 0.047 Uiso calc 1
C C54 0.18041(17) 0.81234(12) 0.49108(14) 0.0376(5) Uani d 1
H H54 0.1339 0.8231 0.5246 0.045 Uiso calc 1
C C55 0.26431(15) 0.84586(10) 0.49051(12) 0.0293(4) Uani d 1
C C56 0.32876(16) 0.83131(10) 0.43773(12) 0.0309(4) Uani d 1
H H56 0.3851 0.8547 0.4352 0.037 Uiso calc 1
C C57 0.31159(17) 0.78307(11) 0.38893(13) 0.0328(5) Uani d 1
H H57 0.3557 0.7742 0.3527 0.039 Uiso calc 1
C C58 0.28648(15) 0.89443(10) 0.54606(12) 0.0281(4) Uani d 1
C C59 0.22139(16) 0.94130(11) 0.55572(13) 0.0335(5) Uani d 1
H H59 0.1627 0.9417 0.5264 0.040 Uiso calc 1
C C60 0.24100(17) 0.98704(11) 0.60726(14) 0.0355(5) Uani d 1
H H60 0.1957 1.0182 0.6135 0.043 Uiso calc 1
C C61 0.32663(18) 0.98732(10) 0.64973(13) 0.0343(5) Uani d 1
H H61 0.3409 1.0192 0.6844 0.041 Uiso calc 1
C C62 0.39173(16) 0.94075(10) 0.64144(12) 0.0307(4) Uani d 1
H H62 0.4505 0.9410 0.6707 0.037 Uiso calc 1
C C63 0.37196(14) 0.89351(9) 0.59075(11) 0.0253(4) Uani d 1
C C71 0.4950(5) 0.4754(3) 0.5071(4) 0.0610(16) Uani d 0.5
H H71A 0.5180 0.4593 0.5547 0.073 Uiso d 0.5
H H71B 0.4734 0.4420 0.4760 0.073 Uiso d 0.5
Cl Cl1 0.58828(19) 0.51258(13) 0.46611(14) 0.0832(6) Uani d 0.5
Cl Cl2 0.39844(19) 0.52500(13) 0.51963(14) 0.0821(6) Uani d 0.5
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 0.02354(13) 0.01875(13) 0.02204(13) -0.00082(9) 0.00226(9) 0.00049(9)
N1 0.0272(8) 0.0212(8) 0.0254(8) 0.0005(6) 0.0035(6) 0.0012(6)
N2 0.0256(8) 0.0204(8) 0.0232(8) -0.0005(6) 0.0024(6) 0.0016(6)
N3 0.0242(8) 0.0214(8) 0.0244(8) -0.0011(6) 0.0026(6) 0.0001(6)
N4 0.0253(8) 0.0198(8) 0.0267(8) -0.0011(6) 0.0025(6) 0.0002(6)
C1 0.0308(10) 0.0211(9) 0.0287(10) 0.0019(8) 0.0013(8) 0.0016(8)
C2 0.0385(12) 0.0221(10) 0.0401(12) 0.0029(9) 0.0082(9) 0.0054(9)
C3 0.0389(12) 0.0229(10) 0.0402(12) 0.0004(9) 0.0101(9) 0.0057(9)
C4 0.0314(10) 0.0228(10) 0.0259(10) -0.0017(8) 0.0036(8) 0.0024(7)
C5 0.0302(10) 0.0252(10) 0.0250(10) -0.0024(8) 0.0042(8) 0.0029(8)
C6 0.0258(9) 0.0255(10) 0.0237(9) -0.0016(8) 0.0029(7) 0.0005(7)
C7 0.0302(10) 0.0319(11) 0.0306(11) 0.0008(8) 0.0076(8) 0.0043(8)
C8 0.0299(10) 0.0300(11) 0.0309(11) 0.0039(8) 0.0062(8) 0.0041(8)
C9 0.0249(9) 0.0250(10) 0.0232(9) 0.0019(7) 0.0018(7) 0.0008(7)
C10 0.0260(9) 0.0232(9) 0.0234(9) 0.0020(7) -0.0013(7) 0.0001(7)
C11 0.0278(9) 0.0220(9) 0.0237(9) 0.0001(7) 0.0004(7) 0.0013(7)
C12 0.0329(11) 0.0225(10) 0.0366(11) 0.0011(8) 0.0040(9) 0.0042(8)
C13 0.0317(11) 0.0234(10) 0.0388(12) -0.0007(8) 0.0067(9) 0.0049(8)
C14 0.0282(10) 0.0219(9) 0.0266(9) -0.0024(8) 0.0025(8) 0.0010(7)
C15 0.0261(10) 0.0239(10) 0.0293(10) -0.0028(8) 0.0031(8) -0.0004(8)
C16 0.0246(9) 0.0229(10) 0.0297(10) -0.0017(7) 0.0021(8) -0.0008(8)
C17 0.0267(10) 0.0275(11) 0.0448(13) -0.0012(8) 0.0090(9) 0.0010(9)
C18 0.0274(10) 0.0262(10) 0.0436(12) 0.0014(8) 0.0059(9) 0.0008(9)
C19 0.0263(9) 0.0238(10) 0.0294(10) 0.0010(8) 0.0020(8) -0.0014(8)
C20 0.0290(10) 0.0219(9) 0.0289(10) 0.0007(8) 0.0013(8) -0.0007(8)
C21 0.0357(11) 0.0236(10) 0.0328(11) -0.0006(8) 0.0111(9) 0.0038(8)
C22 0.0456(14) 0.0458(14) 0.0400(13) -0.0156(11) 0.0078(11) 0.0025(11)
C23 0.0547(17) 0.063(2) 0.0640(19) -0.0312(15) 0.0126(15) 0.0021(15)
C24 0.070(2) 0.0452(16) 0.0652(19) -0.0203(14) 0.0326(16) 0.0093(14)
C25 0.0678(18) 0.0311(12) 0.0417(14) 0.0056(12) 0.0245(13) 0.0116(10)
C26 0.0410(12) 0.0271(11) 0.0355(12) 0.0046(9) 0.0120(9) 0.0037(9)
F1 0.0503(9) 0.0797(13) 0.0433(9) -0.0257(9) -0.0047(7) 0.0082(8)
F2 0.0737(14) 0.133(2) 0.0875(16) -0.0721(15) 0.0073(12) 0.0028(15)
F3 0.1011(17) 0.0806(15) 0.0967(17) -0.0436(13) 0.0481(14) 0.0186(13)
F4 0.0930(14) 0.0503(10) 0.0458(9) 0.0125(9) 0.0287(9) 0.0241(8)
F5 0.0466(8) 0.0528(9) 0.0323(7) 0.0078(7) 0.0042(6) 0.0086(6)
C27 0.0279(10) 0.0218(10) 0.0420(12) -0.0003(8) 0.0034(8) 0.0029(8)
C28 0.0343(12) 0.0336(12) 0.0467(14) -0.0003(9) -0.0029(10) 0.0032(10)
C29 0.0332(12) 0.0443(15) 0.0697(19) 0.0029(11) -0.0063(12) 0.0194(13)
C30 0.0291(12) 0.0299(12) 0.096(2) 0.0081(10) 0.0115(13) 0.0120(14)
C31 0.0328(12) 0.0269(11) 0.0760(19) 0.0002(9) 0.0191(12) -0.0059(12)
C32 0.0323(11) 0.0262(11) 0.0497(14) -0.0013(9) 0.0091(10) 0.0000(9)
F6 0.0595(10) 0.0560(10) 0.0401(8) 0.0052(8) -0.0100(7) -0.0004(7)
F7 0.0563(11) 0.0808(14) 0.0855(14) 0.0171(10) -0.0172(10) 0.0336(12)
F8 0.0470(10) 0.0427(10) 0.141(2) 0.0237(8) 0.0167(11) 0.0210(11)
F9 0.0545(10) 0.0402(9) 0.0965(14) 0.0060(7) 0.0322(10) -0.0182(9)
F10 0.0563(9) 0.0444(8) 0.0410(8) 0.0055(7) 0.0109(7) -0.0054(7)
C33 0.0249(9) 0.0218(9) 0.0380(11) 0.0002(7) 0.0043(8) 0.0032(8)
C34 0.0315(11) 0.0262(10) 0.0413(12) -0.0014(8) 0.0043(9) -0.0009(9)
C35 0.0298(11) 0.0248(10) 0.0539(14) -0.0047(8) 0.0008(10) 0.0013(9)
C36 0.0289(11) 0.0293(11) 0.0547(15) -0.0047(9) 0.0060(10) 0.0089(10)
C37 0.0322(11) 0.0337(12) 0.0422(13) -0.0013(9) 0.0075(9) 0.0097(10)
C38 0.0274(10) 0.0260(10) 0.0395(12) -0.0004(8) 0.0042(8) 0.0048(9)
C39 0.0337(11) 0.0320(11) 0.0329(11) -0.0054(9) 0.0070(9) 0.0045(9)
C40 0.0305(12) 0.0497(15) 0.0546(16) -0.0042(11) 0.0073(11) -0.0104(12)
C41 0.0384(13) 0.0499(16) 0.0546(16) -0.0033(11) 0.0101(11) -0.0168(13)
C42 0.0382(12) 0.0426(13) 0.0275(11) -0.0058(10) 0.0040(9) 0.0019(9)
C43 0.0364(12) 0.0442(13) 0.0337(12) -0.0003(10) -0.0032(9) 0.0056(10)
C44 0.0394(12) 0.0348(12) 0.0395(13) 0.0014(10) -0.0009(10) 0.0041(10)
C45 0.0421(13) 0.0482(14) 0.0265(11) -0.0076(11) 0.0026(9) -0.0026(10)
S1 0.0375(3) 0.0351(3) 0.0315(3) -0.0020(2) 0.0062(2) -0.0083(2)
C46 0.0346(11) 0.0272(10) 0.0259(10) -0.0033(8) 0.0040(8) -0.0022(8)
C47 0.0290(10) 0.0267(10) 0.0262(10) -0.0021(8) 0.0016(8) -0.0006(8)
N5 0.0298(9) 0.0238(8) 0.0235(8) -0.0022(7) 0.0013(6) 0.0004(6)
C48 0.0298(10) 0.0263(10) 0.0272(10) -0.0021(8) 0.0025(8) -0.0012(8)
C49 0.0295(10) 0.0279(10) 0.0330(11) -0.0050(8) 0.0007(8) -0.0005(8)
C50 0.0353(11) 0.0290(10) 0.0274(10) -0.0042(9) -0.0011(8) -0.0036(8)
S2 0.0295(3) 0.0330(3) 0.0409(3) -0.0078(2) 0.0016(2) -0.0044(2)
C51 0.0364(12) 0.0400(13) 0.0359(12) -0.0034(10) -0.0050(9) -0.0057(10)
C52 0.0337(11) 0.0348(12) 0.0319(11) -0.0006(9) -0.0038(9) -0.0012(9)
C53 0.0292(11) 0.0410(13) 0.0483(14) -0.0059(10) 0.0012(10) -0.0056(11)
C54 0.0293(11) 0.0401(13) 0.0437(13) 0.0009(9) 0.0044(9) -0.0044(10)
C55 0.0292(10) 0.0269(10) 0.0314(11) 0.0030(8) -0.0021(8) 0.0034(8)
C56 0.0316(10) 0.0309(11) 0.0298(10) -0.0011(8) 0.0000(8) 0.0042(8)
C57 0.0360(11) 0.0348(12) 0.0275(10) -0.0019(9) 0.0013(8) 0.0008(9)
C58 0.0292(10) 0.0248(10) 0.0306(10) 0.0023(8) 0.0042(8) 0.0034(8)
C59 0.0282(10) 0.0329(11) 0.0391(12) 0.0056(9) 0.0002(9) 0.0028(9)
C60 0.0371(12) 0.0277(11) 0.0426(13) 0.0094(9) 0.0086(10) 0.0027(9)
C61 0.0437(13) 0.0261(10) 0.0333(11) 0.0045(9) 0.0038(9) -0.0016(9)
C62 0.0341(11) 0.0274(10) 0.0304(11) 0.0034(8) 0.0002(8) 0.0009(8)
C63 0.0271(9) 0.0234(9) 0.0259(10) 0.0016(7) 0.0044(7) 0.0029(7)
C71 0.067(4) 0.053(3) 0.063(4) -0.004(3) 0.004(3) 0.005(3)
Cl1 0.0902(15) 0.0825(15) 0.0762(13) -0.0186(13) -0.0003(11) 0.0025(12)
Cl2 0.0951(16) 0.0745(14) 0.0752(13) 0.0037(12) -0.0048(11) -0.0074(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N4 Ni1 N3 . . 89.66(7) y
N4 Ni1 N1 . . 89.03(7) y
N3 Ni1 N1 . . 166.05(7) y
N4 Ni1 N2 . . 165.76(7) y
N3 Ni1 N2 . . 88.58(7) y
N1 Ni1 N2 . . 89.29(7) y
N4 Ni1 N5 . . 96.84(7) y
N3 Ni1 N5 . . 100.53(7) y
N1 Ni1 N5 . . 93.42(7) y
N2 Ni1 N5 . . 97.37(7) y
C4 N1 C1 . . 106.09(17) ?
C4 N1 Ni1 . . 126.63(14) ?
C1 N1 Ni1 . . 126.60(14) ?
C9 N2 C6 . . 105.94(16) ?
C9 N2 Ni1 . . 127.28(13) ?
C6 N2 Ni1 . . 126.72(14) ?
C11 N3 C14 . . 105.91(16) ?
C11 N3 Ni1 . . 127.38(13) ?
C14 N3 Ni1 . . 126.60(14) ?
C19 N4 C16 . . 106.08(16) ?
C19 N4 Ni1 . . 127.29(14) ?
C16 N4 Ni1 . . 126.52(14) ?
N1 C1 C20 . . 125.30(19) ?
N1 C1 C2 . . 109.85(18) ?
C20 C1 C2 . . 124.85(19) ?
C3 C2 C1 . . 107.04(19) ?
C3 C2 H2 . . 126.5 ?
C1 C2 H2 . . 126.5 ?
C2 C3 C4 . . 107.00(19) ?
C2 C3 H3 . . 126.5 ?
C4 C3 H3 . . 126.5 ?
N1 C4 C5 . . 125.35(19) ?
N1 C4 C3 . . 110.00(18) ?
C5 C4 C3 . . 124.64(19) ?
C4 C5 C6 . . 125.46(19) ?
C4 C5 C21 . . 117.01(18) ?
C6 C5 C21 . . 117.52(19) ?
N2 C6 C5 . . 125.22(18) ?
N2 C6 C7 . . 110.09(18) ?
C5 C6 C7 . . 124.68(19) ?
C8 C7 C6 . . 106.97(19) ?
C8 C7 H7 . . 126.5 ?
C6 C7 H7 . . 126.5 ?
C7 C8 C9 . . 106.97(19) ?
C7 C8 H8 . . 126.5 ?
C9 C8 H8 . . 126.5 ?
N2 C9 C10 . . 125.87(18) ?
N2 C9 C8 . . 110.03(17) ?
C10 C9 C8 . . 124.10(19) ?
C11 C10 C9 . . 124.16(18) ?
C11 C10 C63 . . 118.77(18) ?
C9 C10 C63 . . 117.00(18) ?
N3 C11 C10 . . 125.76(18) ?
N3 C11 C12 . . 110.18(18) ?
C10 C11 C12 . . 124.03(19) ?
C13 C12 C11 . . 106.82(19) ?
C13 C12 H12 . . 126.6 ?
C11 C12 H12 . . 126.6 ?
C12 C13 C14 . . 106.96(19) ?
C12 C13 H13 . . 126.5 ?
C14 C13 H13 . . 126.5 ?
N3 C14 C15 . . 125.62(19) ?
N3 C14 C13 . . 110.08(18) ?
C15 C14 C13 . . 124.29(19) ?
C16 C15 C14 . . 125.19(19) ?
C16 C15 C33 . . 116.82(18) ?
C14 C15 C33 . . 117.93(18) ?
N4 C16 C15 . . 125.76(18) ?
N4 C16 C17 . . 109.77(18) ?
C15 C16 C17 . . 124.46(19) ?
C18 C17 C16 . . 107.14(19) ?
C18 C17 H17 . . 126.4 ?
C16 C17 H17 . . 126.4 ?
C17 C18 C19 . . 106.90(19) ?
C17 C18 H18 . . 126.6 ?
C19 C18 H18 . . 126.6 ?
N4 C19 C20 . . 124.95(19) ?
N4 C19 C18 . . 110.11(18) ?
C20 C19 C18 . . 124.92(19) ?
C1 C20 C19 . . 125.50(19) ?
C1 C20 C27 . . 116.76(18) ?
C19 C20 C27 . . 117.69(18) ?
C22 C21 C26 . . 116.7(2) ?
C22 C21 C5 . . 121.9(2) ?
C26 C21 C5 . . 121.3(2) ?
F1 C22 C21 . . 120.0(2) ?
F1 C22 C23 . . 117.8(3) ?
C21 C22 C23 . . 122.2(3) ?
F2 C23 C24 . . 120.5(3) ?
F2 C23 C22 . . 120.1(3) ?
C24 C23 C22 . . 119.4(3) ?
F3 C24 C23 . . 120.0(3) ?
F3 C24 C25 . . 119.7(3) ?
C23 C24 C25 . . 120.3(2) ?
F4 C25 C24 . . 120.5(2) ?
F4 C25 C26 . . 120.3(3) ?
C24 C25 C26 . . 119.2(3) ?
F5 C26 C25 . . 117.9(2) ?
F5 C26 C21 . . 119.9(2) ?
C25 C26 C21 . . 122.2(2) ?
C28 C27 C32 . . 116.2(2) ?
C28 C27 C20 . . 121.0(2) ?
C32 C27 C20 . . 122.8(2) ?
F6 C28 C27 . . 119.4(2) ?
F6 C28 C29 . . 117.7(2) ?
C27 C28 C29 . . 122.9(3) ?
F7 C29 C30 . . 120.3(3) ?
F7 C29 C28 . . 120.7(3) ?
C30 C29 C28 . . 119.1(3) ?
F8 C30 C31 . . 120.2(3) ?
F8 C30 C29 . . 120.0(3) ?
C31 C30 C29 . . 119.7(2) ?
F9 C31 C30 . . 119.4(2) ?
F9 C31 C32 . . 120.5(3) ?
C30 C31 C32 . . 120.1(3) ?
F10 C32 C31 . . 118.0(2) ?
F10 C32 C27 . . 120.0(2) ?
C31 C32 C27 . . 122.0(2) ?
C34 C33 C38 . . 119.5(2) ?
C34 C33 C15 . . 119.0(2) ?
C38 C33 C15 . . 121.5(2) ?
C35 C34 C33 . . 121.1(2) ?
C35 C34 H34 . . 119.5 ?
C33 C34 H34 . . 119.5 ?
C34 C35 C36 . . 119.6(2) ?
C34 C35 H35 . . 120.2 ?
C36 C35 H35 . . 120.2 ?
C37 C36 C35 . . 119.8(2) ?
C37 C36 H36 . . 120.1 ?
C35 C36 H36 . . 120.1 ?
C36 C37 C38 . . 121.2(2) ?
C36 C37 H37 . . 119.4 ?
C38 C37 H37 . . 119.4 ?
C37 C38 C33 . . 118.8(2) ?
C37 C38 C39 . . 121.1(2) ?
C33 C38 C39 . . 120.09(19) ?
C44 C39 C40 . . 118.1(2) ?
C44 C39 C38 . . 121.5(2) ?
C40 C39 C38 . . 120.4(2) ?
C41 C40 C39 . . 121.0(2) ?
C41 C40 H40 . . 119.5 ?
C39 C40 H40 . . 119.5 ?
C40 C41 C42 . . 120.6(3) ?
C40 C41 H41 . . 119.7 ?
C42 C41 H41 . . 119.7 ?
C43 C42 C41 . . 118.5(2) ?
C43 C42 C45 . . 120.9(2) ?
C41 C42 C45 . . 120.4(2) ?
C44 C43 C42 . . 120.8(2) ?
C44 C43 H43 . . 119.6 ?
C42 C43 H43 . . 119.6 ?
C43 C44 C39 . . 120.8(2) ?
C43 C44 H44 . . 119.6 ?
C39 C44 H44 . . 119.6 ?
C42 C45 S1 . . 112.03(17) ?
C42 C45 H45A . . 109.2 ?
S1 C45 H45A . . 109.2 ?
C42 C45 H45B . . 109.2 ?
S1 C45 H45B . . 109.2 ?
H45A C45 H45B . . 107.9 ?
C46 S1 C45 . . 101.61(11) ?
C50 C46 C47 . . 118.6(2) ?
C50 C46 S1 . . 120.23(17) ?
C47 C46 S1 . . 120.85(17) ?
N5 C47 C46 . . 122.5(2) ?
N5 C47 H47 . . 118.7 ?
C46 C47 H47 . . 118.7 ?
C48 N5 C47 . . 118.15(18) ?
C48 N5 Ni1 . . 120.05(14) ?
C47 N5 Ni1 . . 121.32(14) ?
N5 C48 C49 . . 123.0(2) ?
N5 C48 H48 . . 118.5 ?
C49 C48 H48 . . 118.5 ?
C50 C49 C48 . . 118.3(2) ?
C50 C49 S2 . . 120.91(17) ?
C48 C49 S2 . . 120.56(17) ?
C49 C50 C46 . . 119.5(2) ?
C49 C50 H50 . . 120.3 ?
C46 C50 H50 . . 120.3 ?
C49 S2 C51 . . 101.32(11) ?
C52 C51 S2 . . 111.40(17) ?
C52 C51 H51A . . 109.3 ?
S2 C51 H51A . . 109.3 ?
C52 C51 H51B . . 109.3 ?
S2 C51 H51B . . 109.3 ?
H51A C51 H51B . . 108.0 ?
C53 C52 C57 . . 118.3(2) ?
C53 C52 C51 . . 121.0(2) ?
C57 C52 C51 . . 120.5(2) ?
C54 C53 C52 . . 121.1(2) ?
C54 C53 H53 . . 119.4 ?
C52 C53 H53 . . 119.4 ?
C53 C54 C55 . . 120.6(2) ?
C53 C54 H54 . . 119.7 ?
C55 C54 H54 . . 119.7 ?
C54 C55 C56 . . 118.4(2) ?
C54 C55 C58 . . 121.1(2) ?
C56 C55 C58 . . 120.4(2) ?
C57 C56 C55 . . 120.8(2) ?
C57 C56 H56 . . 119.6 ?
C55 C56 H56 . . 119.6 ?
C56 C57 C52 . . 120.6(2) ?
C56 C57 H57 . . 119.7 ?
C52 C57 H57 . . 119.7 ?
C59 C58 C63 . . 119.0(2) ?
C59 C58 C55 . . 120.4(2) ?
C63 C58 C55 . . 120.58(19) ?
C60 C59 C58 . . 121.2(2) ?
C60 C59 H59 . . 119.4 ?
C58 C59 H59 . . 119.4 ?
C61 C60 C59 . . 120.0(2) ?
C61 C60 H60 . . 120.0 ?
C59 C60 H60 . . 120.0 ?
C60 C61 C62 . . 119.6(2) ?
C60 C61 H61 . . 120.2 ?
C62 C61 H61 . . 120.2 ?
C61 C62 C63 . . 121.0(2) ?
C61 C62 H62 . . 119.5 ?
C63 C62 H62 . . 119.5 ?
C62 C63 C58 . . 119.17(19) ?
C62 C63 C10 . . 119.72(19) ?
C58 C63 C10 . . 121.01(19) ?
C71 C71 Cl1 3_666 3_666 90.9(8) ?
C71 C71 Cl2 3_666 3_666 78.7(7) ?
Cl1 C71 Cl2 3_666 3_666 167.9(6) ?
C71 C71 Cl1 3_666 . 49.1(6) ?
Cl1 C71 Cl1 3_666 . 140.1(5) ?
Cl2 C71 Cl1 3_666 . 30.03(17) ?
C71 C71 Cl2 3_666 . 62.8(7) ?
Cl1 C71 Cl2 3_666 . 28.7(2) ?
Cl2 C71 Cl2 3_666 . 141.5(4) ?
Cl1 C71 Cl2 . . 111.7(4) ?
C71 C71 H71A 3_666 . 121.1 ?
Cl1 C71 H71A 3_666 . 90.2 ?
Cl2 C71 H71A 3_666 . 90.0 ?
Cl1 C71 H71A . . 109.2 ?
Cl2 C71 H71A . . 109.2 ?
C71 C71 H71B 3_666 . 130.2 ?
Cl1 C71 H71B 3_666 . 96.4 ?
Cl2 C71 H71B 3_666 . 95.1 ?
Cl1 C71 H71B . . 109.3 ?
Cl2 C71 H71B . . 109.3 ?
H71A C71 H71B . . 108.1 ?
Cl2 Cl1 C71 3_666 3_666 104.9(4) ?
Cl2 Cl1 C71 3_666 . 65.8(3) ?
C71 Cl1 C71 3_666 . 39.9(5) ?
Cl1 Cl2 C71 3_666 3_666 84.2(4) ?
Cl1 Cl2 C71 3_666 . 46.3(3) ?
C71 Cl2 C71 3_666 . 38.5(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N4 . 2.0350(17) y
Ni1 N3 . 2.0402(17) y
Ni1 N1 . 2.0407(17) y
Ni1 N2 . 2.0434(17) y
Ni1 N5 . 2.1122(17) y
N1 C4 . 1.365(3) ?
N1 C1 . 1.372(3) ?
N2 C9 . 1.372(3) ?
N2 C6 . 1.372(3) ?
N3 C11 . 1.370(3) ?
N3 C14 . 1.371(3) ?
N4 C19 . 1.370(3) ?
N4 C16 . 1.374(3) ?
C1 C20 . 1.393(3) ?
C1 C2 . 1.444(3) ?
C2 C3 . 1.341(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.446(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.398(3) ?
C5 C6 . 1.398(3) ?
C5 C21 . 1.495(3) ?
C6 C7 . 1.440(3) ?
C7 C8 . 1.349(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.442(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.399(3) ?
C10 C11 . 1.399(3) ?
C10 C63 . 1.498(3) ?
C11 C12 . 1.439(3) ?
C12 C13 . 1.351(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.439(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.395(3) ?
C15 C16 . 1.395(3) ?
C15 C33 . 1.501(3) ?
C16 C17 . 1.443(3) ?
C17 C18 . 1.348(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.442(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.397(3) ?
C20 C27 . 1.497(3) ?
C21 C22 . 1.382(4) ?
C21 C26 . 1.389(3) ?
C22 F1 . 1.338(3) ?
C22 C23 . 1.387(4) ?
C23 F2 . 1.336(4) ?
C23 C24 . 1.372(5) ?
C24 F3 . 1.344(3) ?
C24 C25 . 1.380(5) ?
C25 F4 . 1.339(3) ?
C25 C26 . 1.382(3) ?
C26 F5 . 1.335(3) ?
C27 C28 . 1.381(3) ?
C27 C32 . 1.388(3) ?
C28 F6 . 1.341(3) ?
C28 C29 . 1.382(4) ?
C29 F7 . 1.331(3) ?
C29 C30 . 1.381(5) ?
C30 F8 . 1.338(3) ?
C30 C31 . 1.368(5) ?
C31 F9 . 1.343(3) ?
C31 C32 . 1.380(3) ?
C32 F10 . 1.339(3) ?
C33 C34 . 1.391(3) ?
C33 C38 . 1.402(3) ?
C34 C35 . 1.383(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.388(4) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.381(4) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.395(3) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.487(3) ?
C39 C44 . 1.392(3) ?
C39 C40 . 1.395(4) ?
C40 C41 . 1.380(4) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.393(4) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.388(4) ?
C42 C45 . 1.496(3) ?
C43 C44 . 1.385(4) ?
C43 H43 . 0.9500 ?
C44 H44 . 0.9500 ?
C45 S1 . 1.839(3) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
S1 C46 . 1.776(2) ?
C46 C50 . 1.388(3) ?
C46 C47 . 1.395(3) ?
C47 N5 . 1.347(3) ?
C47 H47 . 0.9500 ?
N5 C48 . 1.343(3) ?
C48 C49 . 1.394(3) ?
C48 H48 . 0.9500 ?
C49 C50 . 1.387(3) ?
C49 S2 . 1.770(2) ?
C50 H50 . 0.9500 ?
S2 C51 . 1.837(3) ?
C51 C52 . 1.492(3) ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C52 C53 . 1.390(3) ?
C52 C57 . 1.396(3) ?
C53 C54 . 1.386(4) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.394(3) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.395(3) ?
C55 C58 . 1.481(3) ?
C56 C57 . 1.388(3) ?
C56 H56 . 0.9500 ?
C57 H57 . 0.9500 ?
C58 C59 . 1.399(3) ?
C58 C63 . 1.401(3) ?
C59 C60 . 1.383(3) ?
C59 H59 . 0.9500 ?
C60 C61 . 1.383(4) ?
C60 H60 . 0.9500 ?
C61 C62 . 1.390(3) ?
C61 H61 . 0.9500 ?
C62 C63 . 1.398(3) ?
C62 H62 . 0.9500 ?
C71 C71 3_666 1.126(13) ?
C71 Cl1 3_666 1.326(8) ?
C71 Cl2 3_666 1.607(8) ?
C71 Cl1 . 1.753(7) ?
C71 Cl2 . 1.772(8) ?
C71 H71A . 0.9600 ?
C71 H71B . 0.9599 ?
Cl1 Cl2 3_666 0.882(3) ?
Cl1 C71 3_666 1.326(8) ?
Cl2 Cl1 3_666 0.882(3) ?
Cl2 C71 3_666 1.607(8) ?
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
C2 H2 S2 3_666 0.95 3.02 3.886(2) 152.9
C71 H71B N1 3_666 0.96 2.61 3.555(8) 169.4
_cod_database_fobs_code 2243017