#------------------------------------------------------------------------------
#$Date: 2024-03-27 05:25:11 +0200 (Wed, 27 Mar 2024) $
#$Revision: 290674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023069.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_2023069
loop_
_publ_author_name
'Atashov, Aziz'
'Azamova, Mukhlisakhon'
'Ziyatov, Daminbek'
'Uzakbergenova, Zamira'
'Torambetov, Batirbay'
'Holczbauer, Tamas'
'Ashurov, Jamshid'
'Kadirova, Shakhnoza'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of
bromidotetrakis[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine-\kN
3]copper(II) bromide
;
_journal_coeditor_code NY2003
_journal_issue 4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024002652
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Cu Br (C5 H7 N3 S2)4] Br'
_chemical_formula_moiety 'C20 H28 Br Cu N12 S8 +, Br -'
_chemical_formula_sum 'C20 H28 Br2 Cu N12 S8'
_chemical_formula_weight 916.38
_chemical_name_systematic
'Bromidotetrakis[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine-\kN^3^]copper(II) bromide'
_space_group_crystal_system tetragonal
_space_group_IT_number 85
_space_group_name_Hall '-P 4a'
_space_group_name_H-M_alt 'P 4/n :2'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.69368(9)
_cell_length_b 12.69368(9)
_cell_length_c 11.35879(13)
_cell_measurement_reflns_used 9121
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 70.8030
_cell_measurement_theta_min 3.4770
_cell_volume 1830.24(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0362
_diffrn_reflns_av_unetI/netI 0.0159
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 18450
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 69.941
_diffrn_reflns_theta_min 3.892
_exptl_absorpt_coefficient_mu 7.947
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.62644
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.663
_exptl_crystal_description block
_exptl_crystal_F_000 918
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.03
_refine_diff_density_max 0.262
_refine_diff_density_min -0.282
_refine_ls_extinction_coef 0.00018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 1.052
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 118
_refine_ls_number_reflns 1746
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0280
_refine_ls_R_factor_gt 0.0254
_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^)+(0.0273P)^2^+0.9257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0633
_refine_ls_wR_factor_ref 0.0649
_reflns_number_gt 1597
_reflns_number_total 1746
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ny2003.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 4/n'
_cod_database_code 2023069
_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
;
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0 0 1 6119.93 235.076 5
0 0 -2 8212.10 341.336 67
0 0 2 8258.72 315.988 4
0 0 -3 66524.4 1975.46 67
0 0 3 63524.0 1920.58 4
0 0 3 65211.8 1965.43 5
0 0 -4 373918. 10295.5 67
0 0 4 366249. 10224.7 4
0 0 4 373496. 10292.2 5
0 0 -5 59077.8 1957.98 67
0 0 5 60292.7 1958.79 5
0 0 -6 2636.66 275.497 67
0 0 6 3214.78 304.562 5
0 0 7 13593.9 739.747 5
0 0 -8 46884.1 1605.75 62
0 0 8 44128.9 1552.93 33
0 0 8 43319.3 1565.29 29
0 0 8 44956.8 1742.38 5
0 0 -9 95.3389 75.7414 62
0 0 9 58.1287 82.7822 33
0 0 -10 6904.46 492.774 62
0 0 -11 24159.7 1061.45 62
0 0 -12 244.607 109.457 66
0 0 -12 59.2840 88.5580 62
0 0 -13 2819.21 244.191 66
0 0 -13 3098.90 261.966 62
1 0 0 15.5440 7.00916 25
0 1 0-2.55090 8.60203 25
0 1 0 27.4548 18.0056 23
0 1 0 154.354 29.1721 48
0 1 0 3.52341 13.4618 45
0 1 0 11.9788 14.8244 49
1 0 0 24.7681 14.4863 8
1 0 0-15.5566 16.4245 3
1 0 0 14.3206 13.2934 7
0 1 0 4.05998 7.42238 12
0 -1 -1 127376. 3636.37 67
0 1 -1 123991. 3633.71 67
-1 0 -1 128125. 3632.85 60
1 0 1 136885. 3640.43 2
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0 1 1 132835. 3616.68 5
1 0 1 131792. 3628.02 5
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0 1 1 133974. 3640.59 12
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0 1 -1 135133. 3644.81 40
1 0 -1 131724. 3623.41 43
0 1 -1 132152. 3611.53 23
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0 -1 2 393.109 66.1586 5
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1 0 2 417.831 57.8628 1
0 -1 -2 288.454 62.7894 67
0 1 -2 268.650 61.5846 67
1 0 -2 239.440 45.5858 43
0 1 -2 320.412 50.3284 38
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1 0 -3 45459.4 1400.84 43
0 1 -3 43505.3 1381.68 38
0 -1 -3 49980.2 1476.47 67
0 1 -3 47623.1 1469.78 67
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0 1 3 45220.0 1443.50 5
1 0 3 46271.7 1453.81 5
1 0 3 44937.8 1424.88 4
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0 1 -4 958.240 135.687 67
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0 1 4 95.2116 72.7725 5
1 0 4 100.039 65.4769 4
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0 -1 4 58.5776 58.3589 5
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0 -1 4 94.4670 65.9237 4
-1 0 -5 3375.90 287.185 67
0 -1 -5 3166.91 276.642 67
0 1 -5 3517.60 289.240 67
0 1 5 3435.98 288.320 5
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0 -1 5 3388.03 288.380 5
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0 -1 5 3326.87 272.624 4
0 -1 -6 3962.54 339.394 67
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-15 -3 2 244.829 70.0110 34
15 3 2 233.997 87.9191 20
15 3 -2 227.567 70.3696 20
-3 15 -2 114.307 59.6422 51
-4 15 0 39.8311 57.3150 27
-15 -4 0 42.2662 50.7276 34
15 4 0-91.8920 61.8972 20
-4 15 0-18.5769 52.8790 51
-4 15 1 13.0905 54.0135 27
-4 15 -1 73.9208 49.9221 51
-15 -4 -1 56.0739 56.4467 34
15 4 -1 137.609 63.8513 20
15 4 1 18.4875 52.6408 20
0 0 0 0.00 0.00 0
TITL exp_619_CuBr_L-C3H5_Bat in P4/n
REM P4/n (#85 in standard setting)
CELL 1.54184 12.693684 12.693684 11.358786 90.0000 90.0000 90.0000
ZERR 8.00 0.000087 0.000087 0.000131 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y+1/2, z
SYMM -y+1/2, x, z
SYMM y,-x+1/2, z
SFAC C H N O
UNIT 88.00 80.00 8.00 8.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 62413
_shelx_res_file
;
TITL exp_619_cubr_l-c3h5_bat_a.res in P4/n
ii.res
created by SHELXL-2016/6 at 00:15:08 on 21-Mar-2024
REM Old TITL exp_619_cubr_l-c3h5_bat_a.res in P4/n
REM SHELXT solution in P4/n: R1 0.208, Rweak 0.047, Alpha 0.021
REM 0.508 for 79 systematic absences, Orientation as input
REM Formula found by SHELXT: C28 O8 Cu3
CELL 1.54184 12.693684 12.693684 11.358786 90 90 90
ZERR 2 0.000087 0.000087 0.000131 0 0 0
LATT 1
SYMM 0.5-X,0.5-Y,+Z
SYMM 0.5-Y,+X,+Z
SYMM +Y,0.5-X,+Z
SFAC C H Br Cu N S
UNIT 40 56 4 2 24 16
EQIV $1 +X,+Y,-1+Z
L.S. 4 0 0
PLAN 40
HTAB C5A Br1_$1
HTAB N3 Br1
HTAB N3 Br2
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT -2 140
REM
REM
REM
WGHT 0.027300 0.925700
EXTI 0.000179
FVAR 3.11840
BR1 3 0.750000 0.750000 1.015639 10.25000 0.05153 0.05153 =
0.04523 0.00000 0.00000 0.00000
BR2 3 0.250000 0.750000 1.000000 10.25000 0.04993 0.04993 =
0.06861 0.00000 0.00000 0.00000
CU1 4 0.750000 0.750000 0.773767 10.25000 0.03618 0.03618 =
0.04433 0.00000 0.00000 0.00000
S1 6 0.396602 0.709862 0.720465 11.00000 0.03871 0.07907 =
0.06752 0.00599 -0.00650 0.00145
S2 6 0.428953 0.650944 0.466565 11.00000 0.06368 0.11385 =
0.07178 -0.01892 -0.01792 -0.00292
N2 5 0.596253 0.718171 0.744470 11.00000 0.04053 0.04893 =
0.05170 0.00078 -0.00294 -0.00129
N1 5 0.579925 0.688825 0.627849 11.00000 0.04497 0.06101 =
0.05730 -0.00699 -0.00199 -0.00406
N3 5 0.504047 0.763730 0.915712 11.00000 0.04305 0.12123 =
0.05733 -0.00598 0.00016 0.00955
AFIX 93
H3A 2 0.560992 0.775718 0.954484 11.00000 -1.20000
H3B 2 0.443808 0.771729 0.949189 11.00000 -1.20000
AFIX 0
C1 1 0.509147 0.732786 0.803859 11.00000 0.03876 0.05379 =
0.05743 0.00795 -0.00182 0.00162
C2 1 0.481356 0.682768 0.603718 11.00000 0.04888 0.06079 =
0.06261 -0.00080 -0.00577 -0.00203
C3 1 0.549384 0.636032 0.381576 11.00000 0.08448 0.13081 =
0.07989 -0.02269 -0.00201 -0.00360
PART 2
AFIX 23
H3BC 2 0.580640 0.704195 0.365145 10.50000 -1.20000
H3BD 2 0.600153 0.593336 0.423967 10.50000 -1.20000
AFIX 23
PART 1
H3AA 2 0.600532 0.688177 0.406669 10.50000 -1.20000
H3AB 2 0.579095 0.566715 0.395347 10.50000 -1.20000
AFIX 0
PART 2
C5A 1 0.533670 0.575299 0.172951 10.50000 0.16799 0.09532 =
0.16472 -0.02004 0.07510 -0.03078
AFIX 93
H5AA 2 0.587593 0.612982 0.136912 10.50000 -1.20000
H5AB 2 0.492013 0.529830 0.128742 10.50000 -1.20000
AFIX 0
PART 1
C4 1 0.525889 0.650183 0.247539 10.50000 0.17341 0.06819 =
0.07026 0.00671 0.01728 -0.03424
AFIX 43
H4 2 0.516751 0.720330 0.226229 10.50000 -1.20000
AFIX 0
PART 2
C4A 1 0.518091 0.585188 0.274871 10.50000 0.11702 0.14071 =
0.07700 -0.01924 0.02442 0.01266
AFIX 43
H4A 2 0.461720 0.541488 0.293578 10.50000 -1.20000
AFIX 0
PART 1
C5 1 0.518665 0.602111 0.181337 10.50000 0.12069 0.30297 =
0.03829 -0.00487 -0.01045 0.01556
AFIX 93
H5A 2 0.526312 0.529967 0.192763 10.50000 -1.20000
H5B 2 0.504113 0.628295 0.106619 10.50000 -1.20000
AFIX 0
HKLF 4
REM exp_619_cubr_l-c3h5_bat_a.res in P4/n
REM R1 = 0.0254 for 1597 Fo > 4sig(Fo) and 0.0280 for all 1746 data
REM 118 parameters refined using 0 restraints
END
WGHT 0.0273 0.9257
REM Highest difference peak 0.262, deepest hole -0.282, 1-sigma level 0.041
Q1 1 0.7500 0.7500 0.8962 10.25000 0.05 0.26
Q2 1 0.2500 0.7500 0.8978 10.50000 0.05 0.24
Q3 1 0.4627 0.7188 0.4561 11.00000 0.05 0.21
Q4 1 0.7500 0.7500 1.1123 10.25000 0.05 0.19
Q5 1 0.4183 0.7645 0.7152 11.00000 0.05 0.18
Q6 1 0.4288 0.6843 0.6609 11.00000 0.05 0.17
Q7 1 0.6425 0.7339 0.7598 11.00000 0.05 0.17
Q8 1 0.5159 0.7085 0.3591 11.00000 0.05 0.17
Q9 1 0.6382 0.7009 0.7764 11.00000 0.05 0.16
Q10 1 0.5607 0.7262 0.7799 11.00000 0.05 0.16
Q11 1 0.5284 0.6647 0.3131 11.00000 0.05 0.15
Q12 1 0.5434 0.7547 0.7786 11.00000 0.05 0.14
Q13 1 0.5016 0.5635 0.1866 11.00000 0.05 0.14
Q14 1 0.6317 0.7575 0.7464 11.00000 0.05 0.14
Q15 1 0.2339 0.7985 0.9632 11.00000 0.05 0.14
Q16 1 0.4613 0.6645 0.5539 11.00000 0.05 0.14
Q17 1 0.2500 0.7500 0.7815 10.50000 0.05 0.14
Q18 1 0.4943 0.5705 0.2958 11.00000 0.05 0.13
Q19 1 0.5920 0.7202 0.6971 11.00000 0.05 0.13
Q20 1 0.5169 0.5935 0.0619 11.00000 0.05 0.13
Q21 1 0.4737 0.5951 0.4405 11.00000 0.05 0.13
Q22 1 0.2066 0.8371 1.0391 11.00000 0.05 0.13
Q23 1 0.4396 0.6968 0.7793 11.00000 0.05 0.13
Q24 1 0.7882 0.6550 1.0306 11.00000 0.05 0.13
Q25 1 0.5364 0.7011 0.6175 11.00000 0.05 0.12
Q26 1 0.4293 0.5920 0.5259 11.00000 0.05 0.12
Q27 1 0.7500 0.7500 0.5307 10.25000 0.05 0.12
Q28 1 0.8163 0.7978 0.9353 11.00000 0.05 0.12
Q29 1 0.6116 0.6638 0.1988 11.00000 0.05 0.12
Q30 1 0.4176 0.6792 0.7751 11.00000 0.05 0.11
Q31 1 0.5022 0.6387 0.2493 11.00000 0.05 0.11
Q32 1 0.5828 0.4942 0.2057 11.00000 0.05 0.11
Q33 1 0.5239 0.5954 0.4022 11.00000 0.05 0.11
Q34 1 0.4557 0.7220 0.2956 11.00000 0.05 0.11
Q35 1 0.5123 0.7426 0.8469 11.00000 0.05 0.11
Q36 1 0.6174 0.6612 0.5695 11.00000 0.05 0.11
Q37 1 0.4600 0.7068 0.7763 11.00000 0.05 0.11
Q38 1 0.5635 0.7313 0.9619 11.00000 0.05 0.10
Q39 1 0.4711 0.4745 0.2830 11.00000 0.05 0.10
Q40 1 0.5788 0.7164 0.2167 11.00000 0.05 0.10
;
_shelx_res_checksum 39044
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.750000 0.750000 1.01564(4) 0.04943(15) Uani d 1 . .
Br Br2 0.250000 0.750000 1.000000 0.05616(16) Uani d 1 . .
Cu Cu1 0.750000 0.750000 0.77377(5) 0.03890(16) Uani d 1 . .
S S1 0.39660(5) 0.70986(6) 0.72047(6) 0.06176(19) Uani d 1 . .
S S2 0.42895(6) 0.65094(8) 0.46657(7) 0.0831(3) Uani d 1 . .
N N2 0.59625(14) 0.71817(14) 0.74447(16) 0.0470(4) Uani d 1 . .
N N1 0.57992(14) 0.68882(16) 0.62785(18) 0.0544(5) Uani d 1 . .
N N3 0.50405(16) 0.7637(2) 0.9157(2) 0.0739(7) Uani d 1 . .
H H3A 0.560992 0.775718 0.954484 0.089 Uiso calc 1 . .
H H3B 0.443808 0.771729 0.949189 0.089 Uiso calc 1 . .
C C1 0.50915(16) 0.73279(18) 0.8039(2) 0.0500(5) Uani d 1 . .
C C2 0.48136(19) 0.6828(2) 0.6037(2) 0.0574(6) Uani d 1 . .
C C3 0.5494(3) 0.6360(3) 0.3816(3) 0.0984(11) Uani d 1 . .
H H3BC 0.580640 0.704195 0.365145 0.118 Uiso calc 0.5 A 2
H H3BD 0.600153 0.593336 0.423967 0.118 Uiso calc 0.5 A 2
H H3AA 0.600532 0.688177 0.406669 0.118 Uiso calc 0.5 B 1
H H3AB 0.579095 0.566715 0.395347 0.118 Uiso calc 0.5 B 1
C C5A 0.5337(16) 0.5753(12) 0.1730(17) 0.143(7) Uani d 0.5 C 2
H H5AA 0.587593 0.612982 0.136912 0.171 Uiso calc 0.5 C 2
H H5AB 0.492013 0.529830 0.128742 0.171 Uiso calc 0.5 C 2
C C4 0.5259(9) 0.6502(7) 0.2475(9) 0.104(3) Uani d 0.5 D 1
H H4 0.516751 0.720330 0.226229 0.125 Uiso calc 0.5 D 1
C C4A 0.5181(8) 0.5852(11) 0.2749(8) 0.112(3) Uani d 0.5 C 2
H H4A 0.461720 0.541488 0.293578 0.134 Uiso calc 0.5 C 2
C C5 0.5187(14) 0.6021(18) 0.1813(12) 0.154(8) Uani d 0.5 D 1
H H5A 0.526312 0.529967 0.192763 0.185 Uiso calc 0.5 D 1
H H5B 0.504113 0.628295 0.106619 0.185 Uiso calc 0.5 D 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 0.05153(19) 0.05153(19) 0.0452(3) 0.000 0.000 0.000
Br2 0.04993(19) 0.04993(19) 0.0686(3) 0.000 0.000 0.000
Cu1 0.0362(2) 0.0362(2) 0.0443(3) 0.000 0.000 0.000
S1 0.0387(3) 0.0791(4) 0.0675(4) 0.0015(3) -0.0065(3) 0.0060(3)
S2 0.0637(4) 0.1138(7) 0.0718(5) -0.0029(4) -0.0179(4) -0.0189(4)
N2 0.0405(9) 0.0489(10) 0.0517(10) -0.0013(8) -0.0029(8) 0.0008(8)
N1 0.0450(10) 0.0610(12) 0.0573(11) -0.0041(9) -0.0020(8) -0.0070(9)
N3 0.0430(11) 0.121(2) 0.0573(13) 0.0096(12) 0.0002(9) -0.0060(13)
C1 0.0388(11) 0.0538(12) 0.0574(13) 0.0016(9) -0.0018(9) 0.0079(10)
C2 0.0489(13) 0.0608(14) 0.0626(15) -0.0020(11) -0.0058(11) -0.0008(11)
C3 0.084(2) 0.131(3) 0.080(2) -0.004(2) -0.0020(18) -0.023(2)
C5A 0.168(13) 0.095(7) 0.165(16) -0.031(7) 0.075(10) -0.020(7)
C4 0.173(9) 0.068(5) 0.070(6) -0.034(5) 0.017(5) 0.007(4)
C4A 0.117(7) 0.141(10) 0.077(6) 0.013(7) 0.024(5) -0.019(6)
C5 0.121(9) 0.30(2) 0.038(4) 0.016(12) -0.010(5) -0.005(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cu1 Br1 4_565 . 99.48(5) ?
N2 Cu1 Br1 2_665 . 99.48(5) ?
N2 Cu1 Br1 3_655 . 99.48(5) ?
N2 Cu1 Br1 . . 99.48(5) ?
N2 Cu1 N2 3_655 2_665 88.446(18) ?
N2 Cu1 N2 3_655 . 88.446(18) ?
N2 Cu1 N2 2_665 4_565 88.446(18) ?
N2 Cu1 N2 4_565 . 88.445(18) ?
N2 Cu1 N2 3_655 4_565 161.04(11) ?
N2 Cu1 N2 2_665 . 161.04(11) ?
C1 S1 C2 . . 86.58(11) ?
C2 S2 C3 . . 100.25(14) ?
N1 N2 Cu1 . . 110.74(13) ?
C1 N2 Cu1 . . 134.66(16) ?
C1 N2 N1 . . 113.76(18) ?
C2 N1 N2 . . 111.4(2) ?
H3A N3 H3B . . 120.0 ?
C1 N3 H3A . . 120.0 ?
C1 N3 H3B . . 120.0 ?
N2 C1 S1 . . 112.94(18) ?
N2 C1 N3 . . 125.1(2) ?
N3 C1 S1 . . 121.96(17) ?
S2 C2 S1 . . 119.40(14) ?
N1 C2 S1 . . 115.33(19) ?
N1 C2 S2 . . 125.3(2) ?
S2 C3 H3BC . . 110.7 ?
S2 C3 H3BD . . 110.7 ?
S2 C3 H3AA . . 109.6 ?
S2 C3 H3AB . . 109.6 ?
H3BC C3 H3BD . . 108.8 ?
H3AA C3 H3AB . . 108.1 ?
C4 C3 S2 . . 110.2(5) ?
C4 C3 H3AA . . 109.6 ?
C4 C3 H3AB . . 109.6 ?
C4A C3 S2 . . 105.3(5) ?
C4A C3 H3BC . . 110.7 ?
C4A C3 H3BD . . 110.7 ?
H5AA C5A H5AB . . 120.0 ?
C4A C5A H5AA . . 120.0 ?
C4A C5A H5AB . . 120.0 ?
C3 C4 H4 . . 112.8 ?
C5 C4 C3 . . 134.4(15) ?
C5 C4 H4 . . 112.8 ?
C3 C4A H4A . . 106.8 ?
C5A C4A C3 . . 146.4(13) ?
C5A C4A H4A . . 106.8 ?
C4 C5 H5A . . 120.0 ?
C4 C5 H5B . . 120.0 ?
H5A C5 H5B . . 120.0 ?
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
Br1 Cu1 . 2.7474(7) ?
Cu1 N2 4_565 2.0206(17) ?
Cu1 N2 . 2.0206(17) ?
Cu1 N2 3_655 2.0206(17) ?
Cu1 N2 2_665 2.0206(17) ?
S1 C1 . 1.739(2) ?
S1 C2 . 1.742(3) ?
S2 C2 . 1.741(3) ?
S2 C3 . 1.818(4) ?
N2 N1 . 1.392(3) ?
N2 C1 . 1.308(3) ?
N1 C2 . 1.283(3) ?
N3 H3A . 0.8600 ?
N3 H3B . 0.8600 ?
N3 C1 . 1.331(3) ?
C3 H3BC . 0.9700 ?
C3 H3BD . 0.9700 ?
C3 H3AA . 0.9700 ?
C3 H3AB . 0.9700 ?
C3 C4 . 1.562(11) ?
C3 C4A . 1.429(10) ?
C5A H5AA . 0.9300 ?
C5A H5AB . 0.9300 ?
C5A C4A . 1.181(19) ?
C4 H4 . 0.9300 ?
C4 C5 . 0.973(18) ?
C4A H4A . 0.9300 ?
C5 H5A . 0.9300 ?
C5 H5B . 0.9300 ?
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
N3 H3A Br1 . 0.86 2.52 3.32650(10) 156.8
N3 H3B Br2 . 0.86 2.54 3.36850(10) 161.5
C5A H5AA Br1 1_554 0.93 3.03 3.95(2) 175.3
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
Cu1 N2 N1 C2 . . . . -170.89(17) ?
Cu1 N2 C1 S1 . . . . 168.95(12) ?
Cu1 N2 C1 N3 . . . . -9.9(4) ?
S2 C3 C4 C5 . . . . -103(2) ?
S2 C3 C4A C5A . . . . 148(2) ?
N2 N1 C2 S1 . . . . -1.0(3) ?
N2 N1 C2 S2 . . . . 178.68(17) ?
N1 N2 C1 S1 . . . . 0.7(2) ?
N1 N2 C1 N3 . . . . -178.2(2) ?
C1 S1 C2 S2 . . . . -178.55(17) ?
C1 S1 C2 N1 . . . . 1.2(2) ?
C1 N2 N1 C2 . . . . 0.2(3) ?
C2 S1 C1 N2 . . . . -1.01(18) ?
C2 S1 C1 N3 . . . . 177.9(2) ?
C2 S2 C3 C4 . . . . -158.1(4) ?
C2 S2 C3 C4A . . . . 166.4(6) ?
C3 S2 C2 S1 . . . . 178.11(19) ?
C3 S2 C2 N1 . . . . -1.6(3) ?