#------------------------------------------------------------------------------
#$Date: 2020-04-08 08:38:47 +0300 (Wed, 08 Apr 2020) $
#$Revision: 250495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557752.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_1557752
loop_
_publ_author_name
'Assoumatine, Tokour\'e'
'Stoeckli-Evans, Helen'
_publ_section_title
;
Poly[[\m~4~-3,4,8,10,11,13-hexahydro-1H,6H-bis([1,4]dithiocino)[6,7-b:6',7'-e]pyrazine]di-\m-iodido-dicopper(I)]:
a two-dimensional copper(I) coordination polymer
;
_journal_issue 4
_journal_name_full IUCrData
_journal_page_first x200467
_journal_paper_doi 10.1107/S2414314620004678
_journal_volume 5
_journal_year 2020
_chemical_formula_iupac '[Cu2 I2 (C12 H16 N2 S4)]'
_chemical_formula_moiety '[Cu2 I2(C12 H16 N2 S4)]'
_chemical_formula_sum 'C12 H16 Cu2 I2 N2 S4'
_chemical_formula_weight 697.39
_chemical_name_systematic
Poly[[\m~4~-3,4,8,10,11,13-hexahydro-1H,6H-bis([1,4]dithiocino)[6,7-b:6',7'-e]pyrazine]di-\m-iodido-dicopper(I)]
_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'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 94.400(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.7612(8)
_cell_length_b 13.1852(13)
_cell_length_c 16.4458(19)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 18.75
_cell_measurement_theta_min 12.60
_cell_volume 1894.2(3)
_computing_cell_refinement
;
STADI4 (Stoe & Cie, 1998)
;
_computing_data_collection
;
STADI4 (Stoe & Cie, 1998)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELXL2014/6 (Sheldrick, 2015), PLATON (Spek, 2020)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'scintillation counter'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device 'STOE--Siemens AED2, 4-circle'
_diffrn_measurement_method '\w/\2q scans'
_diffrn_radiation_monochromator 'plane graphite'
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_unetI/netI 0.0249
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 3481
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.472
_diffrn_reflns_theta_min 2.484
_diffrn_standards_decay_% 2.5
_diffrn_standards_interval_time 60
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 5.941
_exptl_absorpt_correction_T_max 0.2947
_exptl_absorpt_correction_T_min 0.2806
_exptl_absorpt_correction_type sphere
_exptl_absorpt_process_details
;
(ABSSphere; Spek, 2020)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 2.445
_exptl_crystal_description block
_exptl_crystal_F_000 1320
_exptl_crystal_size_max 0.420
_exptl_crystal_size_mid 0.250
_exptl_crystal_size_min 0.230
_refine_diff_density_max 0.705
_refine_diff_density_min -0.688
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.161
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 199
_refine_ls_number_reflns 3481
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.161
_refine_ls_R_factor_all 0.0450
_refine_ls_R_factor_gt 0.0359
_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^)+(0.0312P)^2^+6.7359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0783
_refine_ls_wR_factor_ref 0.0837
_reflns_number_gt 3032
_reflns_number_total 3481
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm4128sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1557752
_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 0.189
_shelx_estimated_absorpt_t_max 0.342
_shelx_hkl_file
;
1 0 0 2613.02 16.93 1
2 0 0 4003.19 29.57 1
3 0 0 4350.57 38.03 1
4 0 0 5792.18 51.08 1
5 0 0 5345.57 55.46 1
6 0 0 400.03 17.93 1
7 0 0 728.71 25.50 1
8 0 0 128.37 14.49 1
9 0 0 740.42 31.89 1
10 0 0 444.12 27.15 1
1 1 0 7818.47 34.52 1
2 1 0 959.88 15.23 1
3 1 0 84.31 7.67 1
4 1 0 6968.56 56.06 1
5 1 0 230.44 12.94 1
6 1 0 1839.34 36.59 1
7 1 0 700.25 25.46 1
8 1 0 1397.53 38.29 1
9 1 0 237.99 19.05 1
10 1 0 58.77 15.35 1
0 2 0 1497.26 14.78 1
1 2 0 3004.59 23.29 1
2 2 0 3087.14 28.48 1
3 2 0 22.00 5.43 1
4 2 0 6583.22 55.32 1
5 2 0 1739.69 32.38 1
6 2 0 321.61 16.69 1
7 2 0 681.71 25.24 1
8 2 0 5.06 9.87 1
9 2 0 250.26 19.80 1
10 2 0 153.53 18.85 1
0 3 0 -12.31 4.48 1
1 3 0 50.23 5.55 1
2 3 0 377.41 11.72 1
3 3 0 312.70 12.02 1
4 3 0 1553.65 28.13 1
5 3 0 7999.02 70.01 1
6 3 0 2824.75 45.88 1
7 3 0 1602.44 38.13 1
8 3 0 88.29 13.04 1
9 3 0 229.11 19.16 1
10 3 0 30.78 12.16 1
0 4 0 7991.83 48.37 1
1 4 0 661.61 14.74 1
2 4 0 1419.57 22.92 1
3 4 0 5884.26 50.69 1
4 4 0 3655.46 44.11 1
5 4 0 200.24 12.79 1
6 4 0 23.96 8.36 1
7 4 0 38.19 9.43 1
8 4 0 1246.24 37.97 1
9 4 0 659.41 30.69 1
10 4 0 117.53 18.09 1
0 5 0 9.08 5.36 1
1 5 0 277.63 11.03 1
2 5 0 5677.26 48.87 1
3 5 0 1569.85 28.20 1
4 5 0 1635.81 31.53 1
5 5 0 11.79 7.33 1
6 5 0 293.62 17.98 1
7 5 0 512.54 23.96 1
8 5 0 117.37 15.52 1
9 5 0 416.41 25.54 1
10 5 0 -29.77 11.14 1
0 6 0 1317.39 24.00 1
1 6 0 1969.36 29.87 1
2 6 0 4987.74 49.26 1
3 6 0 2732.35 39.07 1
4 6 0 318.30 15.36 1
5 6 0 869.79 25.77 1
6 6 0 115.12 12.96 1
7 6 0 9.87 10.22 1
8 6 0 402.71 23.16 1
9 6 0 -18.11 10.49 1
0 7 0 25.50 6.92 1
1 7 0 1625.88 29.47 1
2 7 0 9145.64 72.19 1
3 7 013157.47 91.13 1
4 7 0 -0.67 7.15 1
5 7 0 19.07 8.14 1
6 7 0 2050.46 43.62 1
7 7 0 210.01 16.48 1
8 7 0 19.22 11.78 1
9 7 0 270.90 22.08 1
0 8 0 2571.35 39.19 1
1 8 0 4013.22 49.38 1
2 8 0 2933.40 43.69 1
3 8 0 820.68 24.62 1
4 8 0 1711.26 36.82 1
5 8 0 1435.88 36.04 1
6 8 0 106.25 12.86 1
7 8 0 32.84 9.96 1
8 8 0 9.35 10.85 1
9 8 0 38.60 13.59 1
0 9 0 6.49 7.19 1
1 9 0 62.65 9.44 1
2 9 0 1335.81 31.56 1
3 9 0 144.43 13.04 1
4 9 0 539.12 22.79 1
5 9 0 542.23 24.16 1
6 9 0 202.07 17.55 1
7 9 0 827.47 32.42 1
8 9 0 184.45 19.07 1
0 10 0 61.61 10.10 1
1 10 0 366.52 18.00 1
2 10 0 864.21 27.43 1
3 10 0 1613.35 37.68 1
4 10 0 56.70 11.87 1
5 10 0 535.61 25.04 1
6 10 0 -25.50 9.67 1
7 10 0 86.88 14.44 1
8 10 0 616.81 32.06 1
0 11 0 -4.42 8.04 1
1 11 0 3638.09 56.53 1
2 11 0 96.29 12.31 1
3 11 0 1220.72 35.24 1
4 11 0 171.48 15.80 1
5 11 0 66.61 12.67 1
6 11 0 1306.57 41.47 1
7 11 0 655.46 31.90 1
0 12 0 1353.71 36.96 1
1 12 0 25.50 8.59 1
2 12 0 11.32 10.07 1
3 12 0 329.54 20.41 1
4 12 0 342.50 21.34 1
5 12 0 607.92 29.15 1
6 12 0 -10.78 12.01 1
0 13 0 9.21 9.21 1
1 13 0 458.36 24.31 1
2 13 0 41.50 9.64 1
3 13 0 145.09 16.56 1
4 13 0 537.47 27.61 1
5 13 0 132.44 16.79 1
6 13 0 -7.23 11.99 1
0 14 0 4382.36 74.10 1
1 14 0 306.50 21.79 1
2 14 0 88.36 14.60 1
3 14 0 576.50 29.06 1
4 14 0 28.77 11.49 1
5 14 0 570.55 29.91 1
0 15 0 -3.65 11.98 1
1 15 0 692.23 31.83 1
2 15 0 73.46 14.07 1
3 15 0 72.35 14.79 1
-10 0 1 3.65 11.33 1
-9 0 1 -7.74 10.18 1
-8 0 1 11.06 9.77 1
-7 0 1 21.04 8.30 1
-6 0 1 18.14 7.12 1
-5 0 1 -3.70 6.52 1
-4 0 1 10.41 5.88 1
-3 0 1 -0.60 5.29 1
-2 0 1 -0.68 4.66 1
-1 0 1 25.76 3.28 1
1 0 1 26.90 3.46 1
2 0 1 9.68 4.55 1
3 0 1 -7.31 5.25 1
4 0 1 -17.09 5.84 1
5 0 1 -1.09 5.89 1
6 0 1 0.67 7.16 1
7 0 1 7.46 8.72 1
8 0 1 12.12 9.04 1
9 0 1 15.68 10.83 1
10 0 1 37.03 13.54 1
-10 1 1 -1.23 11.97 1
-9 1 1 1782.09 46.30 1
-8 1 1 223.74 16.88 1
-7 1 1 64.85 10.47 1
-6 1 1 1169.51 28.98 1
-5 1 111690.74 84.96 1
-4 1 1 655.99 17.59 1
-3 1 1 31.35 5.82 1
-2 1 115846.13 79.16 1
-1 1 1 984.01 12.04 1
1 1 1 572.38 9.55 1
2 1 1 307.31 9.60 1
3 1 1 1129.19 19.84 1
4 1 110646.89 71.01 1
5 1 1 1477.24 29.50 1
6 1 1 107.45 10.66 1
7 1 1 1371.97 35.28 1
8 1 1 1078.03 33.98 1
9 1 1 -15.09 9.11 1
10 1 1 4.36 10.70 1
-10 2 1 608.18 31.09 1
-9 2 1 1089.73 37.23 1
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-1 2 120658.81 103.50 1
0 2 1 7418.10 35.37 1
1 2 1 106.44 6.09 1
2 2 1 5981.80 40.32 1
3 2 1 2993.19 33.13 1
4 2 1 19.38 6.75 1
5 2 1 72.45 9.16 1
6 2 1 434.35 18.65 1
7 2 1 66.59 11.33 1
8 2 1 635.82 27.28 1
9 2 1 172.19 16.77 1
10 2 1 36.83 13.08 1
-10 3 1 60.70 15.53 1
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-8 3 1 710.34 28.37 1
-7 3 1 1301.78 34.83 1
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-4 3 1 609.32 18.27 1
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0 3 1 2001.53 21.17 1
1 3 1 2734.93 26.18 1
2 3 1 547.25 13.85 1
3 3 1 5229.95 45.86 1
4 3 1 2202.08 33.38 1
5 3 1 83.25 9.75 1
6 3 1 215.13 15.48 1
7 3 1 1942.58 42.58 1
8 3 1 26.97 9.96 1
9 3 1 420.56 25.09 1
10 3 1 195.14 18.99 1
-10 4 1 6.77 12.52 1
-9 4 1 174.79 18.93 1
-8 4 1 120.01 14.93 1
-7 4 1 192.00 16.00 1
-6 4 1 1230.59 32.32 1
-5 4 1 289.99 15.50 1
-4 4 1 341.14 15.00 1
-3 4 1 938.70 20.92 1
-2 4 1 1252.16 21.92 1
-1 4 1 322.45 10.98 1
0 4 110198.28 55.47 1
1 4 1 3719.00 33.99 1
2 4 1 100.70 7.98 1
3 4 1 132.11 9.56 1
4 4 1 5110.31 52.71 1
5 4 1 117.15 11.03 1
6 4 1 1528.95 35.28 1
7 4 1 1.22 8.76 1
8 4 1 380.79 22.07 1
9 4 1 1319.77 41.78 1
10 4 1 258.82 22.64 1
-10 5 1 573.34 30.49 1
-9 5 1 349.55 23.32 1
-8 5 1 4.14 10.52 1
-7 5 1 2985.27 55.42 1
-6 5 1 3006.55 50.11 1
-5 5 1 857.76 25.26 1
-4 5 1 3335.88 44.81 1
-3 5 1 603.25 18.41 1
-2 5 1 178.09 9.70 1
-1 5 1 231.04 10.39 1
0 5 1 40.97 5.89 1
1 5 1 3921.83 38.65 1
2 5 1 509.48 15.83 1
3 5 1 57.37 7.95 1
4 5 1 1935.11 33.84 1
5 5 1 3596.68 50.27 1
6 5 1 1040.12 30.19 1
7 5 1 56.36 10.55 1
8 5 1 1393.05 40.54 1
9 5 1 951.77 36.20 1
-9 6 1 82.72 14.32 1
-8 6 1 656.39 28.91 1
-7 6 1 328.16 20.27 1
-6 6 1 864.54 28.23 1
-5 6 1 33.54 9.10 1
-4 6 1 1304.98 29.56 1
-3 6 1 4563.27 50.85 1
-2 6 1 4667.21 47.92 1
-1 6 1 32.80 6.86 1
0 6 1 -2.09 5.98 1
1 6 112492.30 76.00 1
2 6 1 1421.65 26.96 1
3 6 1 180.39 11.88 1
4 6 1 48.08 8.57 1
5 6 1 1459.07 33.46 1
6 6 1 219.26 15.78 1
7 6 1 281.45 19.15 1
8 6 1 384.38 24.74 1
9 6 1 -10.35 12.29 1
-9 7 1 228.32 19.97 1
-8 7 1 4.94 11.02 1
-7 7 1 67.95 12.55 1
-6 7 1 4.62 9.52 1
-5 7 1 212.18 15.19 1
-4 7 1 48.04 8.35 1
-3 7 1 3.55 7.95 1
-2 7 1 129.40 10.57 1
-1 7 1 168.07 11.15 1
0 7 1 523.44 17.09 1
1 7 1 721.28 20.08 1
2 7 1 34.29 7.61 1
3 7 1 67.94 8.79 1
4 7 1 457.25 19.49 1
5 7 1 122.69 12.64 1
6 7 1 4.34 10.35 1
7 7 1 34.13 10.99 1
8 7 1 225.05 19.70 1
9 7 1 11.38 11.24 1
-9 8 1 36.91 11.66 1
-8 8 1 699.53 31.22 1
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-6 8 1 447.51 22.91 1
-5 8 1 137.35 13.48 1
-4 8 1 252.19 15.98 1
-3 8 1 4326.76 55.30 1
-2 8 1 1742.11 33.63 1
-1 8 1 75.56 8.76 1
0 8 1 1064.23 25.77 1
1 8 1 8750.38 72.95 1
2 8 1 640.37 20.98 1
3 8 1 -15.43 6.84 1
4 8 1 298.43 17.30 1
5 8 1 1375.95 35.34 1
6 8 1 364.97 20.58 1
7 8 1 236.50 19.56 1
8 8 1 28.09 12.59 1
9 8 1 30.94 12.50 1
-8 9 1 127.94 17.30 1
-7 9 1 2284.38 53.79 1
-6 9 1 748.27 30.19 1
-5 9 1 250.82 17.63 1
-4 9 1 3753.57 57.53 1
-3 9 1 1696.20 36.95 1
-2 9 1 906.76 26.38 1
-1 9 1 768.72 23.78 1
0 9 1 819.52 24.07 1
1 9 1 516.77 19.64 1
2 9 1 1955.08 38.39 1
3 9 1 199.16 14.26 1
4 9 1 13.83 8.64 1
5 9 1 814.66 28.83 1
6 9 1 883.69 31.80 1
7 9 1 8.10 11.12 1
8 9 1 231.44 20.29 1
-8 10 1 263.78 23.66 1
-7 10 1 49.45 11.98 1
-6 10 1 1221.40 39.06 1
-5 10 1 430.47 22.58 1
-4 10 1 1689.13 40.59 1
-3 10 1 1333.32 34.69 1
-2 10 1 172.31 14.20 1
-1 10 1 1142.30 30.54 1
0 10 1 469.00 20.31 1
1 10 1 2522.02 44.83 1
2 10 1 18.18 8.10 1
3 10 1 388.05 20.16 1
4 10 1 386.88 20.58 1
5 10 1 313.29 20.22 1
6 10 1 501.84 26.32 1
7 10 1 201.99 19.60 1
8 10 1 78.12 14.88 1
-7 11 1 168.66 19.36 1
-6 11 1 104.93 15.19 1
-5 11 1 659.12 29.24 1
-4 11 1 78.91 12.24 1
-3 11 1 25.56 10.30 1
-2 11 1 2708.51 50.19 1
-1 11 1 79.98 11.49 1
0 11 1 132.76 13.02 1
1 11 1 113.53 13.43 1
2 11 1 44.83 9.59 1
3 11 1 1189.92 34.68 1
4 11 1 703.35 28.83 1
5 11 1 12.74 9.57 1
6 11 1 334.28 22.07 1
7 11 1 616.41 31.96 1
-6 12 1 -21.33 11.19 1
-5 12 1 77.22 14.99 1
-4 12 1 154.75 16.11 1
-3 12 1 794.28 30.87 1
-2 12 1 789.91 28.79 1
-1 12 1 601.95 25.81 1
0 12 1 32.10 9.81 1
1 12 1 725.94 27.72 1
2 12 1 1176.05 35.15 1
3 12 1 19.02 10.91 1
4 12 1 210.35 18.28 1
5 12 1 566.64 27.94 1
6 12 1 53.05 13.82 1
-6 13 1 -38.99 10.09 1
-5 13 1 243.80 20.72 1
-4 13 1 -24.19 8.36 1
-3 13 1 20.55 11.65 1
-2 13 1 128.77 16.01 1
-1 13 1 14.83 10.10 1
0 13 1 34.81 10.87 1
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4 13 1 139.88 15.72 1
5 13 1 199.61 18.49 1
6 13 1 9.00 13.65 1
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-4 14 1 66.60 15.06 1
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-2 14 1 161.85 16.99 1
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0 14 1 209.96 18.33 1
1 14 1 308.51 21.51 1
2 14 1 71.49 14.28 1
3 14 1 -41.25 11.59 1
4 14 1 217.15 21.70 1
5 14 1 172.82 19.96 1
-3 15 1 35.29 11.76 1
-2 15 1 644.57 31.72 1
-1 15 1 22.51 12.93 1
0 15 1 121.77 16.38 1
1 15 1 28.72 13.30 1
2 15 1 18.02 11.58 1
3 15 1 270.56 22.50 1
-10 0 2 356.05 23.88 1
-9 0 2 2526.97 54.25 1
-8 0 2 128.07 14.28 1
-7 0 2 4540.39 61.71 1
-6 0 2 661.84 21.96 1
-5 0 2 3434.63 44.17 1
-4 0 2 107.09 9.24 1
-3 0 2 56.90 6.67 1
-2 0 235569.61 164.85 1
-1 0 2 -3.42 1.82 1
0 0 2 147.33 4.95 1
1 0 214420.20 56.05 1
2 0 229157.83 135.28 1
3 0 2 161.91 9.01 1
4 0 2 191.39 10.68 1
5 0 2 1556.88 30.75 1
6 0 2 1348.48 32.00 1
7 0 2 1160.00 32.17 1
8 0 2 230.67 17.48 1
9 0 2 1298.19 40.65 1
10 0 2 1020.41 39.59 1
-10 1 2 240.95 21.53 1
-9 1 2 195.00 18.64 1
-8 1 2 893.93 30.88 1
-7 1 2 249.04 16.46 1
-6 1 2 4420.36 57.60 1
-5 1 2 3067.37 42.58 1
-4 1 2 1147.57 23.42 1
-3 1 2 8917.95 58.88 1
-2 1 2 2313.37 25.00 1
0 1 2 5632.62 28.50 1
1 1 2 1556.50 16.84 1
2 1 2 6943.00 43.27 1
3 1 2 3468.70 35.83 1
4 1 2 1728.07 28.82 1
5 1 2 88.09 9.02 1
6 1 2 3356.45 49.66 1
7 1 2 329.77 18.78 1
8 1 2 9.41 10.45 1
9 1 2 1164.10 39.02 1
10 1 2 79.41 14.61 1
-10 2 2 71.56 13.33 1
-9 2 2 399.46 24.44 1
-8 2 2 75.39 12.36 1
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-1 2 19 522.05 30.01 1
0 2 19 23.15 12.39 1
1 2 19 364.48 25.65 1
2 2 19 770.00 36.05 1
-3 3 19 101.42 16.33 1
-2 3 19 415.26 26.56 1
-1 3 19 344.07 25.45 1
0 3 19 88.34 16.19 1
1 3 19 692.13 34.59 1
-2 4 19 107.17 18.68 1
-1 4 19 108.26 17.74 1
0 4 19 640.24 32.71 1
;
_shelx_hkl_checksum 63934
_shelx_res_file
;
TITL TA4CU1 STADI RT
G:\00_TA4_13_IUCrData\TA4Cu1_13_CuI_OK_260320\abssphere\TA4CU1_abss.res
created by SHELXL-2018/3 at 09:39:09 on 27-Mar-2020
CELL 0.71073 8.76120 13.18520 16.44580 90.00000 94.40000 90.00000
ZERR 4 0.00080 0.00130 0.00190 0.00000 0.00900 0.00000
LATT 1
SYMM -X, Y+ 0.50000, -Z+ 0.50000
SFAC C H N S CU I
UNIT 48 64 8 16 8 8
SIZE 0.23 0.25 0.42
L.S. 12
OMIT 1 0 0
OMIT -1 0 2
FMAP 2
PLAN 15
BOND $H
CONF
ACTA
HTAB
EQIV $5 -x+1, -y, -z
HTAB C6 I1_$5
HTAB C6 S4
EQIV $6 x, -y+1/2, z-1/2
HTAB C7 I1_$6
EQIV $7 -x, y+1/2, -z-1/2
HTAB C7 I2_$7
HTAB C8 I1
HTAB C9 I1
EQIV $4 -x, -y, -z
HTAB C11 I1_$4
REM RMU 0.150 X 5.94
REM EQUATE TO A SPHERE
WGHT 0.031200 6.735900
FVAR 0.45338
CU1 5 0.258366 0.057163 -0.120247 11.00000 0.03994 0.02648 =
0.03959 0.00121 0.00925 0.00309
CU2 5 0.128456 0.249299 -0.125709 11.00000 0.03213 0.03656 =
0.03769 -0.00020 0.01488 -0.00022
I1 6 0.290091 0.174685 0.008328 11.00000 0.04112 0.03725 =
0.03015 0.00025 0.00281 0.00574
I2 6 0.041126 0.103637 -0.229760 11.00000 0.03309 0.04687 =
0.03798 -0.00704 0.00058 0.00192
S1 4 0.485808 0.053180 -0.192264 11.00000 0.03021 0.02942 =
0.03320 -0.00255 0.01415 -0.00002
S2 4 0.346122 0.324353 -0.168018 11.00000 0.03211 0.02076 =
0.03252 -0.00189 0.01400 -0.00226
S3 4 -0.091752 0.322118 -0.084356 11.00000 0.03450 0.02672 =
0.03709 0.00619 0.01651 0.00404
S4 4 0.257688 -0.103860 -0.063607 11.00000 0.03559 0.02182 =
0.03825 0.00203 0.01530 -0.00040
N1 3 0.351515 -0.312351 -0.161902 11.00000 0.03238 0.02455 =
0.03272 -0.00291 0.01400 -0.00136
N2 3 -0.244997 0.462575 0.062745 11.00000 0.03117 0.02164 =
0.02956 -0.00577 0.01333 -0.00211
C1 1 0.577492 0.097248 -0.345968 11.00000 0.03365 0.02540 =
0.02771 0.00692 0.01410 0.00194
C2 1 0.367242 0.521300 -0.104664 11.00000 0.02563 0.02219 =
0.02810 -0.00648 0.00803 -0.00252
C3 1 -0.175438 0.372122 0.070251 11.00000 0.02338 0.02228 =
0.02708 -0.00223 0.00557 -0.00532
C4 1 0.227898 -0.297065 -0.120994 11.00000 0.02738 0.02636 =
0.03301 -0.00885 0.01092 0.00045
C5 1 0.436975 0.087864 -0.297689 11.00000 0.02388 0.03494 =
0.03669 0.00962 0.01512 0.00493
AFIX 23
H5A 2 0.368915 0.036971 -0.322989 11.00000 -1.20000
H5B 2 0.382704 0.152044 -0.299458 11.00000 -1.20000
AFIX 0
C6 1 0.523297 -0.080874 -0.203533 11.00000 0.03360 0.02761 =
0.03161 0.00482 0.01282 0.00494
AFIX 23
H6A 2 0.519170 -0.113186 -0.150759 11.00000 -1.20000
H6B 2 0.442255 -0.109868 -0.239791 11.00000 -1.20000
AFIX 0
C7 1 0.322951 0.393773 -0.263279 11.00000 0.02973 0.03140 =
0.02786 -0.00520 0.00548 -0.00474
AFIX 23
H7A 2 0.262393 0.353567 -0.303239 11.00000 -1.20000
H7B 2 0.267680 0.456170 -0.254845 11.00000 -1.20000
AFIX 0
C8 1 0.435005 0.418169 -0.097645 11.00000 0.02648 0.02997 =
0.02701 -0.00040 0.00689 0.00059
AFIX 23
H8A 2 0.427790 0.394136 -0.042326 11.00000 -1.20000
H8B 2 0.542830 0.422877 -0.106818 11.00000 -1.20000
AFIX 0
C9 1 -0.040218 0.355759 0.021579 11.00000 0.03112 0.02196 =
0.04138 -0.00326 0.01662 -0.00115
AFIX 23
H9A 2 0.022699 0.302154 0.046841 11.00000 -1.20000
H9B 2 0.020761 0.417228 0.023067 11.00000 -1.20000
AFIX 0
C10 1 -0.225995 0.217597 -0.078569 11.00000 0.03289 0.03287 =
0.03329 0.00311 0.00902 -0.00098
AFIX 23
H10A 2 -0.315614 0.243139 -0.054062 11.00000 -1.20000
H10B 2 -0.258726 0.197287 -0.133864 11.00000 -1.20000
AFIX 0
C11 1 0.171669 -0.122916 0.031754 11.00000 0.03015 0.02662 =
0.03155 -0.00004 0.01116 -0.00177
AFIX 23
H11A 2 0.193515 -0.064180 0.066213 11.00000 -1.20000
H11B 2 0.061486 -0.126864 0.020645 11.00000 -1.20000
AFIX 0
C12 1 0.156442 -0.194020 -0.132349 11.00000 0.03513 0.03106 =
0.03208 -0.00332 0.00727 0.00537
AFIX 23
H12A 2 0.049539 -0.197057 -0.120952 11.00000 -1.20000
H12B 2 0.161706 -0.172085 -0.188363 11.00000 -1.20000
AFIX 0
HKLF 4
REM TA4CU1 STADI RT
REM wR2 = 0.0837, GooF = S = 1.161, Restrained GooF = 1.161 for all data
REM R1 = 0.0359 for 3032 Fo > 4sig(Fo) and 0.0450 for all 3481 data
REM 199 parameters refined using 0 restraints
END
WGHT 0.0312 6.7380
REM Instructions for potential hydrogen bonds
HTAB C6 I1_$5
HTAB C6 S4
HTAB C7 I1_$6
HTAB C7 I2_$7
HTAB C8 I1
HTAB C9 I1
HTAB C11 I1_$4
REM Highest difference peak 0.705, deepest hole -0.688, 1-sigma level 0.131
Q1 1 0.3103 0.2471 -0.0145 11.00000 0.05 0.71
Q2 1 0.1722 0.0589 -0.0895 11.00000 0.05 0.68
Q3 1 0.0620 0.1632 -0.1894 11.00000 0.05 0.66
Q4 1 0.3061 0.1101 0.0419 11.00000 0.05 0.65
Q5 1 0.0723 0.1720 -0.2434 11.00000 0.05 0.64
Q6 1 0.0534 0.0334 -0.2520 11.00000 0.05 0.62
Q7 1 0.1030 0.3189 -0.1040 11.00000 0.05 0.57
Q8 1 0.3503 0.1240 -0.0122 11.00000 0.05 0.57
Q9 1 0.2496 0.1181 0.0297 11.00000 0.05 0.55
Q10 1 0.3059 0.2386 0.0480 11.00000 0.05 0.54
Q11 1 0.1031 0.3039 -0.1591 11.00000 0.05 0.53
Q12 1 0.1855 0.1855 -0.2030 11.00000 0.05 0.50
Q13 1 0.2573 0.1018 -0.0271 11.00000 0.05 0.50
Q14 1 0.4145 -0.0358 -0.1758 11.00000 0.05 0.48
Q15 1 -0.0501 0.3942 -0.0251 11.00000 0.05 0.47
;
_shelx_res_checksum 68741
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.25837(9) 0.05716(6) -0.12025(5) 0.03502(19) Uani d 1 . .
Cu Cu2 0.12846(9) 0.24930(6) -0.12571(5) 0.03483(19) Uani d 1 . .
I I1 0.29009(5) 0.17469(3) 0.00833(2) 0.03617(12) Uani d 1 . .
I I2 0.04113(5) 0.10364(3) -0.22976(3) 0.03942(13) Uani d 1 . .
S S1 0.48581(17) 0.05318(11) -0.19226(9) 0.0303(3) Uani d 1 . .
S S2 0.34612(17) 0.32435(11) -0.16802(9) 0.0279(3) Uani d 1 . .
S S3 -0.09175(18) 0.32212(11) -0.08436(10) 0.0321(3) Uani d 1 . .
S S4 0.25769(18) -0.10386(11) -0.06361(10) 0.0312(3) Uani d 1 . .
N N1 0.3515(6) -0.3124(4) -0.1619(3) 0.0293(11) Uani d 1 . .
N N2 -0.2450(5) 0.4626(3) 0.0627(3) 0.0269(10) Uani d 1 . .
C C1 0.5775(7) 0.0972(4) -0.3460(3) 0.0283(13) Uani d 1 . .
C C2 0.3672(6) 0.5213(4) -0.1047(3) 0.0250(12) Uani d 1 . .
C C3 -0.1754(6) 0.3721(4) 0.0703(3) 0.0241(12) Uani d 1 . .
C C4 0.2279(6) -0.2971(4) -0.1210(4) 0.0285(13) Uani d 1 . .
C C5 0.4370(7) 0.0879(5) -0.2977(4) 0.0312(13) Uani d 1 . .
H H5A 0.368915 0.036971 -0.322989 0.037 Uiso calc 1 . .
H H5B 0.382704 0.152044 -0.299458 0.037 Uiso calc 1 . .
C C6 0.5233(7) -0.0809(4) -0.2035(4) 0.0304(13) Uani d 1 . .
H H6A 0.519170 -0.113186 -0.150759 0.036 Uiso calc 1 . .
H H6B 0.442255 -0.109868 -0.239791 0.036 Uiso calc 1 . .
C C7 0.3230(7) 0.3938(5) -0.2633(4) 0.0295(13) Uani d 1 . .
H H7A 0.262393 0.353567 -0.303239 0.035 Uiso calc 1 . .
H H7B 0.267680 0.456170 -0.254845 0.035 Uiso calc 1 . .
C C8 0.4350(6) 0.4182(4) -0.0976(4) 0.0276(12) Uani d 1 . .
H H8A 0.427790 0.394136 -0.042326 0.033 Uiso calc 1 . .
H H8B 0.542830 0.422877 -0.106818 0.033 Uiso calc 1 . .
C C9 -0.0402(7) 0.3558(4) 0.0216(4) 0.0308(13) Uani d 1 . .
H H9A 0.022699 0.302154 0.046841 0.037 Uiso calc 1 . .
H H9B 0.020761 0.417228 0.023067 0.037 Uiso calc 1 . .
C C10 -0.2260(7) 0.2176(5) -0.0786(4) 0.0327(13) Uani d 1 . .
H H10A -0.315614 0.243139 -0.054062 0.039 Uiso calc 1 . .
H H10B -0.258726 0.197287 -0.133864 0.039 Uiso calc 1 . .
C C11 0.1717(7) -0.1229(4) 0.0318(4) 0.0290(13) Uani d 1 . .
H H11A 0.193515 -0.064180 0.066213 0.035 Uiso calc 1 . .
H H11B 0.061486 -0.126864 0.020645 0.035 Uiso calc 1 . .
C C12 0.1564(7) -0.1940(4) -0.1323(4) 0.0325(13) Uani d 1 . .
H H12A 0.049539 -0.197057 -0.120952 0.039 Uiso calc 1 . .
H H12B 0.161706 -0.172085 -0.188363 0.039 Uiso calc 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
Cu1 0.0399(4) 0.0265(4) 0.0396(4) 0.0031(3) 0.0092(3) 0.0012(3)
Cu2 0.0321(4) 0.0366(4) 0.0377(4) -0.0002(3) 0.0149(3) -0.0002(3)
I1 0.0411(2) 0.0373(2) 0.0302(2) 0.00574(18) 0.00281(17) 0.00025(17)
I2 0.0331(2) 0.0469(3) 0.0380(2) 0.00192(19) 0.00058(17) -0.00704(19)
S1 0.0302(8) 0.0294(8) 0.0332(8) 0.0000(6) 0.0142(6) -0.0026(6)
S2 0.0321(7) 0.0208(7) 0.0325(8) -0.0023(6) 0.0140(6) -0.0019(6)
S3 0.0345(8) 0.0267(8) 0.0371(8) 0.0040(6) 0.0165(6) 0.0062(6)
S4 0.0356(8) 0.0218(7) 0.0382(8) -0.0004(6) 0.0153(7) 0.0020(6)
N1 0.032(3) 0.025(3) 0.033(3) -0.001(2) 0.014(2) -0.003(2)
N2 0.031(3) 0.022(2) 0.030(3) -0.002(2) 0.013(2) -0.006(2)
C1 0.034(3) 0.025(3) 0.028(3) 0.002(3) 0.014(2) 0.007(2)
C2 0.026(3) 0.022(3) 0.028(3) -0.003(2) 0.008(2) -0.006(2)
C3 0.023(3) 0.022(3) 0.027(3) -0.005(2) 0.006(2) -0.002(2)
C4 0.027(3) 0.026(3) 0.033(3) 0.000(2) 0.011(2) -0.009(2)
C5 0.024(3) 0.035(3) 0.037(3) 0.005(3) 0.015(3) 0.010(3)
C6 0.034(3) 0.028(3) 0.032(3) 0.005(3) 0.013(3) 0.005(3)
C7 0.030(3) 0.031(3) 0.028(3) -0.005(3) 0.005(2) -0.005(3)
C8 0.026(3) 0.030(3) 0.027(3) 0.001(2) 0.007(2) 0.000(2)
C9 0.031(3) 0.022(3) 0.041(4) -0.001(2) 0.017(3) -0.003(3)
C10 0.033(3) 0.033(3) 0.033(3) -0.001(3) 0.009(3) 0.003(3)
C11 0.030(3) 0.027(3) 0.032(3) -0.002(2) 0.011(2) 0.000(2)
C12 0.035(3) 0.031(3) 0.032(3) 0.005(3) 0.007(3) -0.003(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
S4 Cu1 S1 . . 101.91(6) y
S4 Cu1 I2 . . 118.12(5) y
S1 Cu1 I2 . . 104.83(5) y
S4 Cu1 I1 . . 102.76(5) y
S1 Cu1 I1 . . 111.80(5) y
I2 Cu1 I1 . . 116.62(3) y
S4 Cu1 Cu2 . . 146.61(5) ?
S1 Cu1 Cu2 . . 111.01(5) ?
I2 Cu1 Cu2 . . 58.95(3) ?
I1 Cu1 Cu2 . . 60.27(3) ?
S2 Cu2 S3 . . 129.92(6) y
S2 Cu2 I2 . . 108.76(5) y
S3 Cu2 I2 . . 106.63(5) y
S2 Cu2 I1 . . 90.49(5) y
S3 Cu2 I1 . . 107.95(5) y
I2 Cu2 I1 . . 111.68(3) y
S2 Cu2 Cu1 . . 93.15(5) ?
S3 Cu2 Cu1 . . 136.16(5) ?
I2 Cu2 Cu1 . . 57.04(3) ?
I1 Cu2 Cu1 . . 57.00(2) ?
Cu1 I1 Cu2 . . 62.73(3) ?
Cu1 I2 Cu2 . . 64.00(3) ?
C6 S1 C5 . . 100.4(3) ?
C6 S1 Cu1 . . 103.67(19) ?
C5 S1 Cu1 . . 108.86(19) ?
C7 S2 C8 . . 102.7(3) ?
C7 S2 Cu2 . . 116.0(2) ?
C8 S2 Cu2 . . 114.97(19) ?
C10 S3 C9 . . 104.4(3) ?
C10 S3 Cu2 . . 105.0(2) ?
C9 S3 Cu2 . . 103.4(2) ?
C11 S4 C12 . . 103.4(3) ?
C11 S4 Cu1 . . 119.3(2) ?
C12 S4 Cu1 . . 111.3(2) ?
C4 N1 C1 . 2_644 118.2(5) ?
C2 N2 C3 3_565 . 118.1(5) ?
N1 C1 C2 2_654 2_644 120.8(5) ?
N1 C1 C5 2_654 . 114.1(5) ?
C2 C1 C5 2_644 . 125.1(5) ?
N2 C2 C1 3_565 2_654 120.9(5) ?
N2 C2 C8 3_565 . 116.0(5) ?
C1 C2 C8 2_654 . 123.1(5) ?
N2 C3 C4 . 3 121.2(5) ?
N2 C3 C9 . . 116.9(5) ?
C4 C3 C9 3 . 121.9(5) ?
N1 C4 C3 . 3 120.8(5) ?
N1 C4 C12 . . 114.9(5) ?
C3 C4 C12 3 . 124.3(5) ?
C1 C5 S1 . . 112.3(4) ?
C1 C5 H5A . . 109.2 ?
S1 C5 H5A . . 109.2 ?
C1 C5 H5B . . 109.2 ?
S1 C5 H5B . . 109.1 ?
H5A C5 H5B . . 107.9 ?
C7 C6 S1 2_644 . 115.0(4) ?
C7 C6 H6A 2_644 . 108.5 ?
S1 C6 H6A . . 108.5 ?
C7 C6 H6B 2_644 . 108.5 ?
S1 C6 H6B . . 108.5 ?
H6A C6 H6B . . 107.5 ?
C6 C7 S2 2_654 . 112.1(4) ?
C6 C7 H7A 2_654 . 109.2 ?
S2 C7 H7A . . 109.2 ?
C6 C7 H7B 2_654 . 109.2 ?
S2 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
C2 C8 S2 . . 115.0(4) ?
C2 C8 H8A . . 108.5 ?
S2 C8 H8A . . 108.5 ?
C2 C8 H8B . . 108.5 ?
S2 C8 H8B . . 108.5 ?
H8A C8 H8B . . 107.5 ?
C3 C9 S3 . . 113.5(4) ?
C3 C9 H9A . . 108.9 ?
S3 C9 H9A . . 108.9 ?
C3 C9 H9B . . 108.9 ?
S3 C9 H9B . . 108.9 ?
H9A C9 H9B . . 107.7 ?
C11 C10 S3 3 . 118.0(4) ?
C11 C10 H10A 3 . 107.8 ?
S3 C10 H10A . . 107.8 ?
C11 C10 H10B 3 . 107.8 ?
S3 C10 H10B . . 107.8 ?
H10A C10 H10B . . 107.2 ?
C10 C11 S4 3 . 114.7(4) ?
C10 C11 H11A 3 . 108.6 ?
S4 C11 H11A . . 108.6 ?
C10 C11 H11B 3 . 108.6 ?
S4 C11 H11B . . 108.6 ?
H11A C11 H11B . . 107.6 ?
C4 C12 S4 . . 109.5(4) ?
C4 C12 H12A . . 109.8 ?
S4 C12 H12A . . 109.8 ?
C4 C12 H12B . . 109.8 ?
S4 C12 H12B . . 109.8 ?
H12A C12 H12B . . 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 S1 . 2.3955(16) y
Cu1 S4 . 2.3187(16) y
Cu1 I1 . 2.6190(9) y
Cu1 I2 . 2.5915(10) y
Cu1 Cu2 . 2.7759(11) y
Cu2 S2 . 2.3030(16) y
Cu2 S3 . 2.3039(16) y
Cu2 I1 . 2.7117(10) y
Cu2 I2 . 2.6460(9) y
S1 C6 . 1.810(6) ?
S1 C5 . 1.812(6) ?
S2 C7 . 1.812(6) ?
S2 C8 . 1.827(6) ?
S3 C10 . 1.819(6) ?
S3 C9 . 1.821(6) ?
S4 C11 . 1.809(6) ?
S4 C12 . 1.823(6) ?
N1 C4 . 1.333(7) ?
N1 C1 2_644 1.346(8) ?
N2 C2 3_565 1.334(7) ?
N2 C3 . 1.341(7) ?
C1 C2 2_644 1.399(8) ?
C1 C5 . 1.520(7) ?
C2 C8 . 1.485(8) ?
C3 C4 3 1.395(8) ?
C3 C9 . 1.495(7) ?
C4 C12 . 1.502(8) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 2_644 1.529(8) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 3 1.524(8) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
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
C6 H6A S4 . 0.97 2.80 3.409(6) 122 yes
C9 H9A I1 . 0.97 2.99 3.771(6) 138 yes
C6 H6A I1 3_655 0.97 2.89 3.702(6) 142 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
C2 N2 C3 C4 3_565 . . 3 -0.6(8) ?
C2 N2 C3 C9 3_565 . . . 179.1(5) ?
C1 N1 C4 C3 2_644 . . 3 1.2(9) ?
C1 N1 C4 C12 2_644 . . . 179.4(5) ?
N1 C1 C5 S1 2_654 . . . -83.4(6) ?
C2 C1 C5 S1 2_644 . . . 96.8(7) ?
C6 S1 C5 C1 . . . . -77.1(5) ?
Cu1 S1 C5 C1 . . . . 174.4(4) ?
C5 S1 C6 C7 . . . 2_644 76.2(5) ?
Cu1 S1 C6 C7 . . . 2_644 -171.3(4) ?
C8 S2 C7 C6 . . . 2_654 67.3(5) ?
Cu2 S2 C7 C6 . . . 2_654 -166.5(3) ?
N2 C2 C8 S2 3_565 . . . 85.1(6) ?
C1 C2 C8 S2 2_654 . . . -92.7(6) ?
C7 S2 C8 C2 . . . . 43.6(5) ?
Cu2 S2 C8 C2 . . . . -83.2(4) ?
N2 C3 C9 S3 . . . . -80.9(6) ?
C4 C3 C9 S3 3 . . . 98.9(6) ?
C10 S3 C9 C3 . . . . -50.9(5) ?
Cu2 S3 C9 C3 . . . . -160.6(4) ?
C9 S3 C10 C11 . . . 3 -58.6(5) ?
Cu2 S3 C10 C11 . . . 3 49.8(5) ?
C12 S4 C11 C10 . . . 3 77.0(5) ?
Cu1 S4 C11 C10 . . . 3 -158.8(4) ?
N1 C4 C12 S4 . . . . -83.0(6) ?
C3 C4 C12 S4 3 . . . 95.2(6) ?
C11 S4 C12 C4 . . . . -82.9(5) ?
Cu1 S4 C12 C4 . . . . 147.8(4) ?
_cod_database_fobs_code 1557752