##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     'SHELXL-2017/1'
_journal_date_recd_electronic     2018-10-10
_journal_date_accepted     2018-10-29
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2018
_journal_volume     74
_journal_issue     12
_journal_page_first     1755
_journal_page_last     1758
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989018015293
_journal_coeditor_code     WM5468
_publ_contact_author_name     'Christophe Faulmann'
_publ_contact_author_address
;
CNRS, LCC (Laboratoire de Chimie de Coordination)
205 route de Narbonne, BP44099,
31077 Toulouse Cedex 4, France
Université de Toulouse, UPS, INPT, 31077 Toulouse Cedex 4,
France
;
_publ_contact_author_email     'christophe.faulmann@lcc-toulouse.fr'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
A new compound in the BEDT-TTF family [BEDT-TTF =
bis(ethylenedithio)tetrathiafulvalene] with a tetrathiocyanatocuprate(II)
anion, pseudo-κ-(BEDT-TTF)₄[Cu(NCS)₄]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Faulmann, Christophe' .
;
CNRS, LCC (Laboratoire de Chimie de Coordination)
205 route de Narbonne, BP44099,
31077 Toulouse Cedex 4, France
Université de Toulouse, UPS, INPT, 31077 Toulouse Cedex 4,
France
;
    'Cormary, Benoît' .
;
CNRS, LCC (Laboratoire de Chimie de Coordination)
205 route de Narbonne, BP44099,
31077 Toulouse Cedex 4, France
Université de Toulouse, UPS, INPT, 31077 Toulouse Cedex 4,
France
;
    'Valade, Lydie' .
;
CNRS, LCC (Laboratoire de Chimie de Coordination)
205 route de Narbonne, BP44099,
31077 Toulouse Cedex 4, France
Université de Toulouse, UPS, INPT, 31077 Toulouse Cedex 4,
France
;
    'Jacob, Kane' .
;
CNRS, LCC (Laboratoire de Chimie de Coordination)
205 route de Narbonne, BP44099,
31077 Toulouse Cedex 4, France
Université de Toulouse, UPS, INPT, 31077 Toulouse Cedex 4,
France
;
    'de Caro, Dominique' .
;
CNRS, LCC (Laboratoire de Chimie de Coordination)
205 route de Narbonne, BP44099,
31077 Toulouse Cedex 4, France
Université de Toulouse, UPS, INPT, 31077 Toulouse Cedex 4,
France
;
_publ_section_synopsis
;
The new compound (BEDT-TTF)₄[Cu(NCS)₄] based on the organic donor BEDT-TTF
[bis(ethylenedithio)tetrathiafulvalene] has been obtained during a
galvanostatic electrocrystallization process with Cu(NCS). It exhibits a
pseudo-κ arrangement, never observed up to now in the BEDT-TTF family with
thiocyanatocuprate(II) anions.
;
_chemical_name_systematic
;
Bis[bis(ethylenedithio)tetrathiafulvalenium] tetrathiocyanatocuprate(II)
bis[bis(ethylenedithio)tetrathiafulvalene]
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C10 H8 S8 +), C4 Cu N4 S4 2-, 2(C10 H8 S8)'
_chemical_formula_sum     'C44 H32 Cu N4 S36'
_chemical_formula_iupac     '(C10 H8 S8)2 [Cu (C N S)4], 2C10 H8 S8'
_chemical_formula_weight     1834.43
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
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'
_cell_length_a     16.9036(17)
_cell_length_b     21.004(2)
_cell_length_c     9.6205(9)
_cell_angle_alpha     90
_cell_angle_beta     103.071(3)
_cell_angle_gamma     90
_cell_volume     3327.1(6)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     7249
_cell_measurement_theta_min     2.44
_cell_measurement_theta_max     23.53
_cell_measurement_temperature     100(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.18
_exptl_crystal_size_mid     0.16
_exptl_crystal_size_min     0.02
_exptl_crystal_density_diffrn     1.831
_exptl_crystal_F_000     1858
_exptl_absorpt_coefficient_mu     1.499
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_absorpt_correction_T_min     0.6515
_exptl_absorpt_correction_T_max     0.7450
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'microfocus sealed tube'
_diffrn_radiation_monochromator     'multilayer optics'
_diffrn_measurement_device_type     'Bruker Kappa APEXII Quazar CCD'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     48335
_diffrn_reflns_av_R_equivalents     0.0698
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_theta_min     2.380
_diffrn_reflns_theta_max     23.708
_diffrn_reflns_theta_full     23.708
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_refine_special_details     ?
_reflns_number_total     5028
_reflns_number_gt     3816
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0520
_refine_ls_R_factor_gt     0.0321
_refine_ls_wR_factor_gt     0.0689
_refine_ls_wR_factor_ref     0.0775
_refine_ls_goodness_of_fit_ref     1.017
_refine_ls_restrained_S_all     1.017
_refine_ls_number_reflns     5028
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0295P)²+4.1709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.380
_refine_diff_density_min     -0.393
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
    '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'
    'Br' 'Br' -0.2901 2.4595
                         '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'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
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
    C C1 -0.0171(2) 0.42002(18) 0.7252(4) 0.0213(9) Uani d 1 . .
    C C2 0.0246(2) 0.6302(2) 0.8878(4) 0.0253(10) Uani d 1 . .
    C C3 0.8700(2) 0.54753(16) 0.5992(4) 0.0187(9) Uani d 1 . .
    H H3A 0.928155 0.545997 0.647921 0.022 Uiso calc 1 . .
    H H3B 0.862454 0.520423 0.512981 0.022 Uiso calc 1 . .
    C C4 0.8478(2) 0.61543(17) 0.5535(4) 0.0209(9) Uani d 1 . .
    H H4A 0.890091 0.632876 0.507824 0.025 Uiso calc 1 . .
    H H4B 0.847851 0.641325 0.639476 0.025 Uiso calc 1 . .
    C C5 0.7131(2) 0.54291(16) 0.6393(4) 0.0149(8) Uani d 1 . .
    C C6 0.6896(2) 0.58496(16) 0.5308(4) 0.0160(8) Uani d 1 . .
    C C7 0.5595(2) 0.55932(15) 0.6157(4) 0.0149(8) Uani d 1 . .
    C C8 0.4827(2) 0.55887(16) 0.6416(4) 0.0154(8) Uani d 1 . .
    C C9 0.3595(2) 0.53724(16) 0.7503(4) 0.0154(8) Uani d 1 . .
    C C10 0.3323(2) 0.57822(16) 0.6408(4) 0.0160(8) Uani d 1 . .
    C C11 0.2046(2) 0.52444(17) 0.7908(4) 0.0209(9) Uani d 1 . .
    H H11A 0.184487 0.494450 0.711275 0.025 Uiso calc 1 . .
    H H11B 0.171329 0.518267 0.862179 0.025 Uiso calc 1 . .
    C C12 0.1924(2) 0.59208(17) 0.7337(4) 0.0209(9) Uani d 1 . .
    H H12A 0.217762 0.621861 0.810709 0.025 Uiso calc 1 . .
    H H12B 0.133437 0.601329 0.708352 0.025 Uiso calc 1 . .
    C C13 0.8509(2) 0.64170(17) 0.0556(4) 0.0215(9) Uani d 1 . .
    H H13A 0.858052 0.616445 0.144492 0.026 Uiso calc 1 . .
    H H13B 0.892041 0.626958 0.004150 0.026 Uiso calc 1 . .
    C C14 0.8670(2) 0.71118(17) 0.0950(4) 0.0203(9) Uani d 1 . .
    H H14A 0.852389 0.737338 0.007359 0.024 Uiso calc 1 . .
    H H14B 0.925749 0.716993 0.136028 0.024 Uiso calc 1 . .
    C C15 0.6912(2) 0.66642(16) 0.0439(4) 0.0132(8) Uani d 1 . .
    C C16 0.7133(2) 0.71147(16) 0.1441(4) 0.0156(8) Uani d 1 . .
    C C17 0.5605(2) 0.69326(16) 0.1286(4) 0.0169(9) Uani d 1 . .
    C C18 0.4857(2) 0.69108(16) 0.1551(4) 0.0165(9) Uani d 1 . .
    C C19 0.3385(2) 0.65929(16) 0.1588(4) 0.0141(8) Uani d 1 . .
    C C20 0.3569(2) 0.70712(16) 0.2528(4) 0.0149(8) Uani d 1 . .
    C C21 0.1796(2) 0.65689(16) 0.2003(4) 0.0168(9) Uani d 1 . .
    H H21A 0.123433 0.652063 0.142740 0.020 Uiso calc 1 . .
    H H21B 0.182206 0.635883 0.293364 0.020 Uiso calc 1 . .
    C C22 0.1970(2) 0.72687(17) 0.2261(4) 0.0229(9) Uani d 1 . .
    H H22A 0.152515 0.746340 0.263158 0.028 Uiso calc 1 . .
    H H22B 0.197940 0.747725 0.134226 0.028 Uiso calc 1 . .
    S S1 -0.02733(6) 0.37420(5) 0.58614(11) 0.0285(3) Uani d 1 . .
    S S2 0.02204(7) 0.70695(5) 0.86453(12) 0.0331(3) Uani d 1 . .
    S S3 0.81075(6) 0.51479(4) 0.71701(10) 0.0169(2) Uani d 1 . .
    S S4 0.75024(6) 0.62342(4) 0.43121(10) 0.0210(2) Uani d 1 . .
    S S5 0.63665(5) 0.51340(4) 0.71623(10) 0.0158(2) Uani d 1 . .
    S S6 0.58730(6) 0.60578(4) 0.48575(10) 0.0173(2) Uani d 1 . .
    S S7 0.46026(6) 0.51311(4) 0.77698(10) 0.0178(2) Uani d 1 . .
    S S8 0.40302(6) 0.60313(4) 0.54464(10) 0.0167(2) Uani d 1 . .
    S S9 0.30860(6) 0.50474(4) 0.87210(10) 0.0198(2) Uani d 1 . .
    S S10 0.23390(6) 0.60719(4) 0.57979(10) 0.0198(2) Uani d 1 . .
    S S11 0.75135(6) 0.62589(4) -0.05352(10) 0.0183(2) Uani d 1 . .
    S S12 0.81090(6) 0.73927(4) 0.22123(10) 0.0178(2) Uani d 1 . .
    S S13 0.58828(6) 0.64487(4) -0.00163(10) 0.0180(2) Uani d 1 . .
    S S14 0.63616(6) 0.74608(4) 0.21522(10) 0.0183(2) Uani d 1 . .
    S S15 0.41224(6) 0.63676(4) 0.06567(10) 0.0180(2) Uani d 1 . .
    S S16 0.45292(6) 0.74247(4) 0.27426(11) 0.0212(2) Uani d 1 . .
    S S17 0.24819(6) 0.61583(4) 0.10988(11) 0.0208(2) Uani d 1 . .
    S S18 0.29242(6) 0.74148(5) 0.35111(10) 0.0232(2) Uani d 1 . .
    Cu Cu1 0.000000 0.500000 1.000000 0.02233(18) Uani d 1 . .
    N N1 -0.0100(2) 0.45238(15) 0.8251(4) 0.0282(8) Uani d 1 . .
    N N2 0.0279(2) 0.57616(18) 0.9071(4) 0.0379(10) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    C1 N1 . 1.161(5) ?
    C1 S1 . 1.625(4) ?
    C2 N2 . 1.149(5) ?
    C2 S2 . 1.627(5) ?
    C3 C4 . 1.514(5) ?
    C3 S3 . 1.809(4) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C4 S4 . 1.804(4) ?
    C4 H4A . 0.9900 ?
    C4 H4B . 0.9900 ?
    C5 C6 . 1.357(5) ?
    C5 S5 . 1.742(4) ?
    C5 S3 . 1.753(4) ?
    C6 S6 . 1.740(4) ?
    C6 S4 . 1.751(4) ?
    C7 C8 . 1.377(5) ?
    C7 S5 . 1.731(4) ?
    C7 S6 . 1.732(4) ?
    C8 S8 . 1.726(4) ?
    C8 S7 . 1.728(4) ?
    C9 C10 . 1.358(5) ?
    C9 S7 . 1.740(4) ?
    C9 S9 . 1.742(4) ?
    C10 S10 . 1.743(4) ?
    C10 S8 . 1.749(4) ?
    C11 C12 . 1.520(5) ?
    C11 S9 . 1.803(4) ?
    C11 H11A . 0.9900 ?
    C11 H11B . 0.9900 ?
    C12 S10 . 1.805(4) ?
    C12 H12A . 0.9900 ?
    C12 H12B . 0.9900 ?
    C13 C14 . 1.517(5) ?
    C13 S11 . 1.802(4) ?
    C13 H13A . 0.9900 ?
    C13 H13B . 0.9900 ?
    C14 S12 . 1.800(4) ?
    C14 H14A . 0.9900 ?
    C14 H14B . 0.9900 ?
    C15 C16 . 1.342(5) ?
    C15 S11 . 1.752(4) ?
    C15 S13 . 1.755(4) ?
    C16 S12 . 1.749(4) ?
    C16 S14 . 1.761(4) ?
    C17 C18 . 1.346(5) ?
    C17 S14 . 1.755(4) ?
    C17 S13 . 1.758(4) ?
    C18 S16 . 1.753(4) ?
    C18 S15 . 1.761(4) ?
    C19 C20 . 1.340(5) ?
    C19 S17 . 1.749(4) ?
    C19 S15 . 1.757(4) ?
    C20 S18 . 1.752(4) ?
    C20 S16 . 1.755(4) ?
    C21 C22 . 1.508(5) ?
    C21 S17 . 1.817(4) ?
    C21 H21A . 0.9900 ?
    C21 H21B . 0.9900 ?
    C22 S18 . 1.807(4) ?
    C22 H22A . 0.9900 ?
    C22 H22B . 0.9900 ?
    S3 S17 3_666 3.4702(13) ?
    S3 S11 1_556 3.5113(13) ?
    S4 S12 . 3.4627(13) ?
    S4 S14 . 3.5862(13) ?
    S5 S11 1_556 3.5079(13) ?
    S5 S17 3_666 3.5330(13) ?
    S6 S7 3_666 3.5146(13) ?
    S9 S11 3_666 3.5216(13) ?
    S9 S15 1_556 3.5707(13) ?
    S9 S17 1_556 3.5743(14) ?
    Cu1 N1 . 1.932(4) ?
    Cu1 N1 3_567 1.932(4) ?
    Cu1 N2 3_567 1.942(4) ?
    Cu1 N2 . 1.942(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
    N1 C1 S1 . . 179.5(4) ?
    N2 C2 S2 . . 178.3(4) ?
    C4 C3 S3 . . 113.8(3) ?
    C4 C3 H3A . . 108.8 ?
    S3 C3 H3A . . 108.8 ?
    C4 C3 H3B . . 108.8 ?
    S3 C3 H3B . . 108.8 ?
    H3A C3 H3B . . 107.7 ?
    C3 C4 S4 . . 114.0(3) ?
    C3 C4 H4A . . 108.8 ?
    S4 C4 H4A . . 108.8 ?
    C3 C4 H4B . . 108.8 ?
    S4 C4 H4B . . 108.8 ?
    H4A C4 H4B . . 107.7 ?
    C6 C5 S5 . . 116.2(3) ?
    C6 C5 S3 . . 129.2(3) ?
    S5 C5 S3 . . 114.62(19) ?
    C5 C6 S6 . . 117.2(3) ?
    C5 C6 S4 . . 128.0(3) ?
    S6 C6 S4 . . 114.8(2) ?
    C8 C7 S5 . . 121.2(3) ?
    C8 C7 S6 . . 123.7(3) ?
    S5 C7 S6 . . 115.1(2) ?
    C7 C8 S8 . . 123.5(3) ?
    C7 C8 S7 . . 121.1(3) ?
    S8 C8 S7 . . 115.4(2) ?
    C10 C9 S7 . . 116.6(3) ?
    C10 C9 S9 . . 129.6(3) ?
    S7 C9 S9 . . 113.8(2) ?
    C9 C10 S10 . . 127.8(3) ?
    C9 C10 S8 . . 116.6(3) ?
    S10 C10 S8 . . 115.6(2) ?
    C12 C11 S9 . . 114.3(3) ?
    C12 C11 H11A . . 108.7 ?
    S9 C11 H11A . . 108.7 ?
    C12 C11 H11B . . 108.7 ?
    S9 C11 H11B . . 108.7 ?
    H11A C11 H11B . . 107.6 ?
    C11 C12 S10 . . 114.5(3) ?
    C11 C12 H12A . . 108.6 ?
    S10 C12 H12A . . 108.6 ?
    C11 C12 H12B . . 108.6 ?
    S10 C12 H12B . . 108.6 ?
    H12A C12 H12B . . 107.6 ?
    C14 C13 S11 . . 114.4(3) ?
    C14 C13 H13A . . 108.6 ?
    S11 C13 H13A . . 108.6 ?
    C14 C13 H13B . . 108.6 ?
    S11 C13 H13B . . 108.6 ?
    H13A C13 H13B . . 107.6 ?
    C13 C14 S12 . . 113.1(3) ?
    C13 C14 H14A . . 109.0 ?
    S12 C14 H14A . . 109.0 ?
    C13 C14 H14B . . 109.0 ?
    S12 C14 H14B . . 109.0 ?
    H14A C14 H14B . . 107.8 ?
    C16 C15 S11 . . 128.8(3) ?
    C16 C15 S13 . . 117.4(3) ?
    S11 C15 S13 . . 113.79(19) ?
    C15 C16 S12 . . 128.5(3) ?
    C15 C16 S14 . . 117.4(3) ?
    S12 C16 S14 . . 114.1(2) ?
    C18 C17 S14 . . 123.1(3) ?
    C18 C17 S13 . . 122.0(3) ?
    S14 C17 S13 . . 114.9(2) ?
    C17 C18 S16 . . 123.5(3) ?
    C17 C18 S15 . . 121.2(3) ?
    S16 C18 S15 . . 115.2(2) ?
    C20 C19 S17 . . 128.9(3) ?
    C20 C19 S15 . . 117.6(3) ?
    S17 C19 S15 . . 113.5(2) ?
    C19 C20 S18 . . 126.5(3) ?
    C19 C20 S16 . . 117.6(3) ?
    S18 C20 S16 . . 115.7(2) ?
    C22 C21 S17 . . 114.8(3) ?
    C22 C21 H21A . . 108.6 ?
    S17 C21 H21A . . 108.6 ?
    C22 C21 H21B . . 108.6 ?
    S17 C21 H21B . . 108.6 ?
    H21A C21 H21B . . 107.5 ?
    C21 C22 S18 . . 112.7(3) ?
    C21 C22 H22A . . 109.0 ?
    S18 C22 H22A . . 109.0 ?
    C21 C22 H22B . . 109.0 ?
    S18 C22 H22B . . 109.0 ?
    H22A C22 H22B . . 107.8 ?
    C5 S3 C3 . . 101.87(17) ?
    C5 S3 S17 . 3_666 97.25(12) ?
    C3 S3 S17 . 3_666 149.40(12) ?
    C5 S3 S11 . 1_556 70.65(12) ?
    C3 S3 S11 . 1_556 114.76(12) ?
    S17 S3 S11 3_666 1_556 94.00(3) ?
    C6 S4 C4 . . 99.35(18) ?
    C6 S4 S12 . . 158.54(12) ?
    C4 S4 S12 . . 95.63(13) ?
    C6 S4 S14 . . 110.11(12) ?
    C4 S4 S14 . . 137.49(12) ?
    S12 S4 S14 . . 49.34(3) ?
    C7 S5 C5 . . 95.85(17) ?
    C7 S5 S11 . 1_556 102.50(12) ?
    C5 S5 S11 . 1_556 70.81(12) ?
    C7 S5 S17 . 3_666 163.25(12) ?
    C5 S5 S17 . 3_666 95.28(12) ?
    S11 S5 S17 1_556 3_666 92.97(3) ?
    C7 S6 C6 . . 95.43(17) ?
    C7 S6 S7 . 3_666 93.63(12) ?
    C6 S6 S7 . 3_666 93.06(12) ?
    C8 S7 C9 . . 95.80(17) ?
    C8 S8 C10 . . 95.53(17) ?
    C8 S8 S5 . 3_666 90.59(12) ?
    C10 S8 S5 . 3_666 97.38(12) ?
    C9 S9 C11 . . 101.52(17) ?
    C9 S9 S11 . 3_666 151.62(12) ?
    C11 S9 S11 . 3_666 91.85(12) ?
    C9 S9 S15 . 1_556 77.75(12) ?
    C11 S9 S15 . 1_556 111.30(13) ?
    S11 S9 S15 3_666 1_556 120.58(3) ?
    C9 S9 S17 . 1_556 115.51(12) ?
    C11 S9 S17 . 1_556 74.71(13) ?
    S11 S9 S17 3_666 1_556 92.03(3) ?
    S15 S9 S17 1_556 1_556 48.46(3) ?
    C10 S10 C12 . . 100.41(17) ?
    C15 S11 C13 . . 100.20(17) ?
    C16 S12 C14 . . 101.22(17) ?
    C16 S12 S4 . . 68.74(12) ?
    C14 S12 S4 . . 115.70(13) ?
    C15 S13 C17 . . 94.73(17) ?
    C17 S14 C16 . . 94.53(17) ?
    C17 S14 S4 . . 93.43(12) ?
    C16 S14 S4 . . 65.17(11) ?
    C19 S15 C18 . . 94.55(17) ?
    C18 S16 C20 . . 94.76(17) ?
    C19 S17 C21 . . 103.65(17) ?
    C20 S18 C22 . . 98.12(17) ?
    N1 Cu1 N1 . 3_567 180.0 ?
    N1 Cu1 N2 . 3_567 89.53(14) ?
    N1 Cu1 N2 3_567 3_567 90.47(14) ?
    N1 Cu1 N2 . . 90.46(14) ?
    N1 Cu1 N2 3_567 . 89.53(14) ?
    N2 Cu1 N2 3_567 . 180.0 ?
    C1 N1 Cu1 . . 175.2(3) ?
    C2 N2 Cu1 . . 151.6(4) ?
_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     0.774
_shelx_estimated_absorpt_T_max     0.971
