#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180369 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/38/7203805.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203805
loop_
_publ_author_name
'Dias, João C.'
'Ribas, Xavi'
'Morgado, Jorge'
'Seiça, João'
'Lopes, Elsa B.'
'Santos, Isabel C.'
'Henriques, Rui T.'
'Almeida, Manuel'
'Wurst, Klaus'
'Foury-Leylekian, Pascale'
'Canadell, Enric'
'Vidal-Gancedo, José'
'Veciana, Jaume'
'Rovira, Concepció'
_publ_section_title
;
 Multistability in a family of DT--TTF organic radical based compounds
 (DT--TTF)4[M(L)2]3 (M = Au, Cu; L = pds, pdt, bdt)
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3187
_journal_paper_doi               10.1039/b505724h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C64 H28 Cu3 N12 S24 Se12'
_chemical_formula_weight         2872.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.853(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.8784(2)
_cell_length_b                   9.6280(4)
_cell_length_c                   26.7125(8)
_cell_measurement_reflns_used    93377
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      1.0
_cell_volume                     8355.2(4)
_computing_data_collection       KappaCCD
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19605
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.636
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5500
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.382(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         10768
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)²+79.3052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                8500
_reflns_number_total             10768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505724h.txt
_cod_data_source_block           3cor
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7203805
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73032(5) 0.29292(15) 0.46507(6) 0.0266(4) Uani 1 1 d . . .
Cu2 Cu 0.65615(5) 0.11435(15) 0.69857(6) 0.0279(4) Uani 1 1 d . . .
Cu3 Cu 0.44339(6) 0.67276(16) 0.83947(8) 0.0399(5) Uani 1 1 d . . .
Se1 Se 0.67646(4) 0.34076(14) 0.40222(5) 0.0334(4) Uani 1 1 d . . .
Se2 Se 0.68708(4) 0.24591(13) 0.52268(5) 0.0338(4) Uani 1 1 d . . .
Se3 Se 0.77203(4) 0.35120(15) 0.40682(6) 0.0370(4) Uani 1 1 d . . .
Se4 Se 0.78488(4) 0.23822(14) 0.52716(5) 0.0349(4) Uani 1 1 d . . .
Se5 Se 0.60132(4) 0.04401(14) 0.63959(5) 0.0348(4) Uani 1 1 d . . .
Se6 Se 0.61438(4) 0.18645(14) 0.75523(5) 0.0367(4) Uani 1 1 d . . .
Se7 Se 0.69955(4) 0.04637(13) 0.64347(5) 0.0318(3) Uani 1 1 d . . .
Se8 Se 0.70987(4) 0.18277(14) 0.75873(5) 0.0340(4) Uani 1 1 d . . .
Se9 Se 0.44104(5) 0.87207(15) 0.88655(6) 0.0465(4) Uani 1 1 d . . .
Se10 Se 0.45145(5) 0.53191(15) 0.91027(7) 0.0552(5) Uani 1 1 d . . .
Se11 Se 0.43675(5) 0.81779(15) 0.77060(6) 0.0477(4) Uani 1 1 d . . .
Se12 Se 0.44385(5) 0.47585(15) 0.79139(7) 0.0589(5) Uani 1 1 d . . .
S1 S 0.62749(11) 0.6667(3) 0.38162(14) 0.0282(9) Uani 1 1 d . . .
S2 S 0.50512(11) 0.8190(4) 0.36841(16) 0.0447(10) Uani 1 1 d . . .
S3 S 0.62728(10) 0.9732(3) 0.39004(14) 0.0313(9) Uani 1 1 d . . .
S4 S 0.72556(11) 0.6730(3) 0.38740(14) 0.0281(9) Uani 1 1 d . . .
S5 S 0.84497(11) 0.8376(4) 0.38490(17) 0.0445(10) Uani 1 1 d . . .
S6 S 0.72412(10) 0.9795(3) 0.39372(14) 0.0338(9) Uani 1 1 d . . .
S7 S 0.63837(11) 0.6132(3) 0.50796(14) 0.0345(9) Uani 1 1 d . . .
S8 S 0.51727(12) 0.7625(4) 0.51070(17) 0.0524(11) Uani 1 1 d . . .
S9 S 0.63914(10) 0.9182(3) 0.52057(13) 0.0298(9) Uani 1 1 d . . .
S10 S 0.73490(11) 0.6103(3) 0.51339(14) 0.0348(9) Uani 1 1 d . . .
S11 S 0.85792(11) 0.7527(4) 0.52633(17) 0.0477(11) Uani 1 1 d . . .
S12 S 0.73754(11) 0.9166(3) 0.52489(14) 0.0337(9) Uani 1 1 d . . .
S13 S 0.65109(11) 0.4122(3) 0.63105(15) 0.0377(9) Uani 1 1 d . . .
S14 S 0.52899(11) 0.5507(4) 0.63630(17) 0.0477(11) Uani 1 1 d . . .
S15 S 0.64957(11) 0.7183(3) 0.64433(14) 0.0298(8) Uani 1 1 d . . .
S16 S 0.74763(10) 0.4172(3) 0.63751(15) 0.0378(9) Uani 1 1 d . . .
S17 S 0.87078(12) 0.5673(4) 0.65588(16) 0.0474(11) Uani 1 1 d . . .
S18 S 0.74892(10) 0.7242(3) 0.64910(14) 0.0329(9) Uani 1 1 d . . .
S19 S 0.65972(10) 0.5164(3) 0.76762(14) 0.0312(9) Uani 1 1 d . . .
S20 S 0.54013(11) 0.6739(3) 0.77651(17) 0.0429(10) Uani 1 1 d . . .
S21 S 0.66130(11) 0.8250(3) 0.77487(15) 0.0305(9) Uani 1 1 d . . .
S22 S 0.75754(10) 0.5132(3) 0.77406(14) 0.0318(9) Uani 1 1 d . . .
S23 S 0.88073(11) 0.6636(4) 0.79453(16) 0.0422(10) Uani 1 1 d . . .
S24 S 0.75851(12) 0.8217(3) 0.77979(15) 0.0345(10) Uani 1 1 d . . .
N1 N 0.5925(4) 0.3406(12) 0.4066(5) 0.048(3) Uani 1 1 d . . .
N2 N 0.6016(4) 0.2363(12) 0.5065(5) 0.047(3) Uani 1 1 d . . .
N3 N 0.8560(4) 0.3379(12) 0.4176(5) 0.048(4) Uani 1 1 d . . .
N4 N 0.8672(3) 0.2192(13) 0.5153(5) 0.051(4) Uani 1 1 d . . .
N5 N 0.5193(4) 0.0287(12) 0.6516(5) 0.046(3) Uani 1 1 d . . .
N6 N 0.5293(4) 0.1759(12) 0.7457(5) 0.045(3) Uani 1 1 d . . .
N7 N 0.7842(3) 0.0456(11) 0.6582(5) 0.037(3) Uani 1 1 d . . .
N8 N 0.7930(4) 0.1761(11) 0.7540(5) 0.047(4) Uani 1 1 d . . .
N9 N 0.4577(4) 0.8987(14) 0.9896(6) 0.060(4) Uani 1 1 d . . .
N10 N 0.4649(4) 0.6138(16) 1.0126(6) 0.070(5) Uani 1 1 d . . .
N11 N 0.4248(4) 0.7417(17) 0.6694(6) 0.074(5) Uani 1 1 d . . .
N12 N 0.4279(3) 0.4525(15) 0.6880(6) 0.071(5) Uani 1 1 d . . .
C1 C 0.6296(4) 0.3134(13) 0.4360(5) 0.033(3) Uiso 1 1 d . . .
C2 C 0.6344(4) 0.2669(13) 0.4833(5) 0.033(3) Uiso 1 1 d . . .
C3 C 0.5656(5) 0.2618(16) 0.4762(6) 0.057(4) Uiso 1 1 d . . .
H3 H 0.5414 0.2437 0.4898 0.069 Uiso 1 1 calc . . .
C4 C 0.5608(5) 0.3100(14) 0.4290(6) 0.043(4) Uiso 1 1 d . . .
H4 H 0.5341 0.3225 0.4113 0.051 Uiso 1 1 calc . . .
C5 C 0.8253(4) 0.3120(12) 0.4428(5) 0.029(3) Uiso 1 1 d . . .
C6 C 0.8299(4) 0.2592(13) 0.4915(5) 0.034(3) Uiso 1 1 d . . .
C7 C 0.8985(5) 0.2409(16) 0.4894(7) 0.058(5) Uiso 1 1 d . . .
H7 H 0.9251 0.2134 0.5042 0.070 Uiso 1 1 calc . . .
C8 C 0.8935(5) 0.3014(15) 0.4424(6) 0.052(4) Uiso 1 1 d . . .
H8 H 0.9168 0.3181 0.4269 0.063 Uiso 1 1 calc . . .
C9 C 0.5561(4) 0.0764(12) 0.6753(5) 0.028(3) Uiso 1 1 d . . .
C10 C 0.5615(4) 0.1420(12) 0.7198(5) 0.033(3) Uiso 1 1 d . . .
C11 C 0.4918(6) 0.1333(17) 0.7205(7) 0.063(5) Uiso 1 1 d . . .
H11 H 0.4679 0.1553 0.7342 0.076 Uiso 1 1 calc . . .
C12 C 0.4883(5) 0.0605(16) 0.6767(7) 0.061(5) Uiso 1 1 d . . .
H12 H 0.4618 0.0298 0.6627 0.073 Uiso 1 1 calc . . .
C13 C 0.7521(4) 0.0831(13) 0.6801(5) 0.032(3) Uiso 1 1 d . . .
C14 C 0.7562(4) 0.1451(12) 0.7279(5) 0.026(3) Uiso 1 1 d . . .
C15 C 0.8251(5) 0.1389(15) 0.7283(6) 0.050(4) Uiso 1 1 d . . .
H15 H 0.8518 0.1591 0.7447 0.060 Uiso 1 1 calc . . .
C16 C 0.8224(5) 0.0797(14) 0.6845(6) 0.046(4) Uiso 1 1 d . . .
H16 H 0.8463 0.0599 0.6706 0.056 Uiso 1 1 calc . . .
C17 C 0.4534(4) 0.8008(16) 0.9532(6) 0.047(4) Uiso 1 1 d . . .
C18 C 0.4570(4) 0.6654(14) 0.9645(6) 0.046(4) Uiso 1 1 d . . .
C19 C 0.4687(6) 0.715(2) 1.0481(7) 0.073(5) Uiso 1 1 d . . .
H19 H 0.4737 0.6888 1.0824 0.087 Uiso 1 1 calc . . .
C20 C 0.4658(6) 0.8497(19) 1.0375(7) 0.075(5) Uiso 1 1 d . . .
H20 H 0.4696 0.9136 1.0644 0.090 Uiso 1 1 calc . . .
C21 C 0.4310(4) 0.6895(14) 0.7163(6) 0.041(4) Uiso 1 1 d . . .
C22 C 0.4335(5) 0.5460(16) 0.7275(6) 0.057(4) Uiso 1 1 d . . .
C23 C 0.4209(6) 0.513(2) 0.6406(8) 0.079(6) Uiso 1 1 d . . .
H23 H 0.4172 0.4533 0.6125 0.095 Uiso 1 1 calc . . .
C24 C 0.4190(6) 0.646(2) 0.6311(8) 0.081(6) Uiso 1 1 d . . .
H24 H 0.4135 0.6762 0.5973 0.097 Uiso 1 1 calc . . .
C25 C 0.6555(4) 0.8206(12) 0.3878(5) 0.028(3) Uiso 1 1 d . . .
C26 C 0.5797(4) 0.7460(12) 0.3777(4) 0.024(3) Uiso 1 1 d . . .
C27 C 0.5415(4) 0.6926(14) 0.3694(5) 0.036(3) Uiso 1 1 d . . .
H27 H 0.5355 0.5976 0.3647 0.044 Uiso 1 1 calc . . .
C28 C 0.5413(4) 0.9493(14) 0.3778(5) 0.039(4) Uiso 1 1 d . . .
H28 H 0.5356 1.0446 0.3801 0.047 Uiso 1 1 calc . . .
C29 C 0.5790(4) 0.8931(12) 0.3816(5) 0.028(3) Uiso 1 1 d . . .
C30 C 0.6975(4) 0.8235(12) 0.3900(5) 0.030(3) Uiso 1 1 d . . .
C31 C 0.7727(4) 0.7566(12) 0.3880(5) 0.026(3) Uiso 1 1 d . . .
C32 C 0.8090(4) 0.7046(13) 0.3845(5) 0.034(3) Uiso 1 1 d . . .
H32 H 0.8148 0.6095 0.3820 0.041 Uiso 1 1 calc . . .
C33 C 0.8097(5) 0.9647(14) 0.3876(6) 0.043(4) Uiso 1 1 d . . .
H33 H 0.8152 1.0606 0.3884 0.051 Uiso 1 1 calc . . .
C34 C 0.7710(4) 0.9033(12) 0.3883(5) 0.023(3) Uiso 1 1 d . . .
C35 C 0.6670(4) 0.7653(12) 0.5155(5) 0.026(3) Uiso 1 1 d . . .
C36 C 0.5909(4) 0.6914(13) 0.5100(5) 0.037(3) Uiso 1 1 d . . .
C37 C 0.5520(4) 0.6343(14) 0.5064(5) 0.040(3) Uiso 1 1 d . . .
H37 H 0.5457 0.5393 0.5021 0.048 Uiso 1 1 calc . . .
C38 C 0.5545(4) 0.8953(14) 0.5180(5) 0.041(4) Uiso 1 1 d . . .
H38 H 0.5495 0.9905 0.5220 0.049 Uiso 1 1 calc . . .
C39 C 0.5907(4) 0.8365(13) 0.5169(5) 0.033(3) Uiso 1 1 d . . .
C40 C 0.7085(4) 0.7678(12) 0.5172(5) 0.027(3) Uiso 1 1 d . . .
C41 C 0.7838(4) 0.6845(13) 0.5190(5) 0.035(3) Uiso 1 1 d . . .
C42 C 0.8210(4) 0.6266(13) 0.5202(5) 0.036(3) Uiso 1 1 d . . .
H42 H 0.8261 0.5309 0.5180 0.043 Uiso 1 1 calc . . .
C43 C 0.8229(5) 0.8837(14) 0.5278(6) 0.042(4) Uiso 1 1 d . . .
H43 H 0.8299 0.9784 0.5301 0.050 Uiso 1 1 calc . . .
C44 C 0.7851(4) 0.8373(12) 0.5254(5) 0.026(3) Uiso 1 1 d . . .
C45 C 0.6788(4) 0.5687(11) 0.6391(4) 0.023(3) Uiso 1 1 d . . .
C46 C 0.6035(4) 0.4903(12) 0.6336(5) 0.030(3) Uiso 1 1 d . . .
C47 C 0.5657(4) 0.4277(13) 0.6297(5) 0.038(3) Uiso 1 1 d . . .
H47 H 0.5606 0.3324 0.6242 0.045 Uiso 1 1 calc . . .
C48 C 0.5639(4) 0.6844(13) 0.6419(5) 0.038(4) Uiso 1 1 d . . .
H48 H 0.5576 0.7786 0.6458 0.046 Uiso 1 1 calc . . .
C49 C 0.6023(4) 0.6333(12) 0.6397(5) 0.027(3) Uiso 1 1 d . . .
C50 C 0.7200(3) 0.5697(10) 0.6416(4) 0.018(3) Uiso 1 1 d . . .
C51 C 0.7961(4) 0.4950(12) 0.6453(5) 0.025(3) Uiso 1 1 d . . .
C52 C 0.8335(4) 0.4383(14) 0.6470(5) 0.042(4) Uiso 1 1 d . . .
H52 H 0.8388 0.3430 0.6438 0.050 Uiso 1 1 calc . . .
C53 C 0.8350(4) 0.6947(13) 0.6579(5) 0.033(3) Uiso 1 1 d . . .
H53 H 0.8413 0.7896 0.6624 0.040 Uiso 1 1 calc . . .
C54 C 0.7961(4) 0.6418(13) 0.6522(5) 0.033(3) Uiso 1 1 d . . .
C55 C 0.6887(4) 0.6689(11) 0.7742(5) 0.027(3) Uiso 1 1 d . . .
C56 C 0.6131(4) 0.6003(13) 0.7715(5) 0.031(3) Uiso 1 1 d . . .
C57 C 0.5752(4) 0.5446(13) 0.7726(5) 0.032(3) Uiso 1 1 d . . .
H57 H 0.5692 0.4491 0.7714 0.038 Uiso 1 1 calc . . .
C58 C 0.5760(4) 0.8005(13) 0.7782(5) 0.032(3) Uiso 1 1 d . . .
H58 H 0.5707 0.8959 0.7810 0.038 Uiso 1 1 calc . . .
C59 C 0.6133(4) 0.7459(12) 0.7750(5) 0.029(3) Uiso 1 1 d . . .
C60 C 0.7294(4) 0.6693(11) 0.7770(5) 0.024(3) Uiso 1 1 d . . .
C61 C 0.8052(4) 0.5936(13) 0.7837(5) 0.035(3) Uiso 1 1 d . . .
C62 C 0.8440(4) 0.5352(14) 0.7869(5) 0.041(4) Uiso 1 1 d . . .
H62 H 0.8495 0.4396 0.7852 0.049 Uiso 1 1 calc . . .
C63 C 0.8454(4) 0.7946(13) 0.7933(5) 0.028(3) Uiso 1 1 d . . .
H63 H 0.8520 0.8895 0.7966 0.034 Uiso 1 1 calc . . .
C64 C 0.8057(4) 0.7417(12) 0.7870(5) 0.030(3) Uiso 1 1 d . . .
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'
Se Se -0.0929 2.2259 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Cu1 Se2 92.43(8) . . ?
Se1 Cu1 Se3 85.94(8) . . ?
Se2 Cu1 Se3 177.01(9) . . ?
Se1 Cu1 Se4 178.21(9) . . ?
Se2 Cu1 Se4 88.07(8) . . ?
Se3 Cu1 Se4 93.64(7) . . ?
Se8 Cu2 Se7 92.49(8) . . ?
Se8 Cu2 Se6 85.73(7) . . ?
Se7 Cu2 Se6 178.15(9) . . ?
Se8 Cu2 Se5 178.66(10) . . ?
Se7 Cu2 Se5 88.63(7) . . ?
Se6 Cu2 Se5 93.16(7) . . ?
Se12 Cu3 Se11 93.56(10) . . ?
Se12 Cu3 Se9 178.32(11) . . ?
Se11 Cu3 Se9 85.62(8) . . ?
Se12 Cu3 Se10 87.90(9) . . ?
Se11 Cu3 Se10 178.16(11) . . ?
Se9 Cu3 Se10 92.95(9) . . ?
C1 Se1 Cu1 102.4(4) . . ?
C2 Se2 Cu1 102.4(5) . . ?
C5 Se3 Cu1 102.0(4) . . ?
C6 Se4 Cu1 101.3(4) . . ?
C9 Se5 Cu2 101.4(4) . . ?
C10 Se6 Cu2 101.4(5) . . ?
C13 Se7 Cu2 103.0(5) . . ?
C14 Se8 Cu2 103.1(4) . . ?
C17 Se9 Cu3 101.0(5) . . ?
C18 Se10 Cu3 102.1(4) . . ?
C21 Se11 Cu3 101.7(4) . . ?
C22 Se12 Cu3 101.7(5) . . ?
C26 S1 C25 95.3(6) . . ?
C27 S2 C28 92.9(7) . . ?
C25 S3 C29 95.8(6) . . ?
C30 S4 C31 95.3(6) . . ?
C33 S5 C32 93.7(7) . . ?
C34 S6 C30 94.4(6) . . ?
C35 S7 C36 96.0(6) . . ?
C37 S8 C38 94.2(7) . . ?
C35 S9 C39 95.8(6) . . ?
C41 S10 C40 95.6(6) . . ?
C42 S11 C43 93.2(7) . . ?
C40 S12 C44 96.7(6) . . ?
C46 S13 C45 94.4(6) . . ?
C48 S14 C47 93.1(7) . . ?
C49 S15 C45 95.9(6) . . ?
C50 S16 C51 96.1(5) . . ?
C53 S17 C52 92.5(7) . . ?
C54 S18 C50 94.7(6) . . ?
C55 S19 C56 94.3(6) . . ?
C58 S20 C57 93.0(7) . . ?
C59 S21 C55 95.3(6) . . ?
C61 S22 C60 94.6(6) . . ?
C63 S23 C62 93.8(7) . . ?
C64 S24 C60 96.2(6) . . ?
C4 N1 C1 113.2(13) . . ?
C3 N2 C2 111.9(13) . . ?
C5 N3 C8 114.4(13) . . ?
C7 N4 C6 115.2(13) . . ?
C12 N5 C9 112.4(12) . . ?
C11 N6 C10 112.4(13) . . ?
C13 N7 C16 115.6(12) . . ?
C14 N8 C15 112.3(13) . . ?
C17 N9 C20 115.0(14) . . ?
C19 N10 C18 112.3(14) . . ?
C21 N11 C24 115.5(16) . . ?
C22 N12 C23 114.1(15) . . ?
C2 C1 N1 125.0(14) . . ?
C2 C1 Se1 120.5(10) . . ?
N1 C1 Se1 114.4(11) . . ?
C1 C2 N2 121.4(12) . . ?
C1 C2 Se2 121.9(11) . . ?
N2 C2 Se2 116.6(10) . . ?
C4 C3 N2 126.5(16) . . ?
N1 C4 C3 121.8(14) . . ?
N3 C5 C6 124.5(13) . . ?
N3 C5 Se3 115.0(10) . . ?
C6 C5 Se3 120.5(11) . . ?
N4 C6 C5 120.6(13) . . ?
N4 C6 Se4 117.2(10) . . ?
C5 C6 Se4 122.2(10) . . ?
N4 C7 C8 123.0(15) . . ?
N3 C8 C7 122.1(16) . . ?
C10 C9 N5 124.3(13) . . ?
C10 C9 Se5 121.1(10) . . ?
N5 C9 Se5 114.6(9) . . ?
C9 C10 N6 123.3(12) . . ?
C9 C10 Se6 122.5(11) . . ?
N6 C10 Se6 114.1(10) . . ?
C12 C11 N6 121.9(17) . . ?
N5 C12 C11 125.4(16) . . ?
N7 C13 C14 123.1(12) . . ?
N7 C13 Se7 116.5(10) . . ?
C14 C13 Se7 120.4(10) . . ?
N8 C14 C13 121.8(13) . . ?
N8 C14 Se8 117.3(10) . . ?
C13 C14 Se8 120.9(10) . . ?
C16 C15 N8 127.5(14) . . ?
C15 C16 N7 119.7(15) . . ?
C18 C17 N9 121.5(15) . . ?
C18 C17 Se9 124.3(12) . . ?
N9 C17 Se9 114.2(11) . . ?
C17 C18 N10 124.3(15) . . ?
C17 C18 Se10 119.0(12) . . ?
N10 C18 Se10 116.6(11) . . ?
C20 C19 N10 124.0(18) . . ?
C19 C20 N9 122.8(17) . . ?
N11 C21 C22 124.2(15) . . ?
N11 C21 Se11 117.1(11) . . ?
C22 C21 Se11 118.7(11) . . ?
N12 C22 C21 118.7(15) . . ?
N12 C22 Se12 117.4(12) . . ?
C21 C22 Se12 124.0(12) . . ?
C24 C23 N12 126.2(19) . . ?
C23 C24 N11 121(2) . . ?
C30 C25 S1 122.5(9) . . ?
C30 C25 S3 121.2(9) . . ?
S1 C25 S3 116.3(7) . . ?
C27 C26 C29 111.6(11) . . ?
C27 C26 S1 131.0(10) . . ?
C29 C26 S1 117.3(9) . . ?
C26 C27 S2 111.4(10) . . ?
C29 C28 S2 109.1(10) . . ?
C28 C29 C26 114.9(11) . . ?
C28 C29 S3 129.9(10) . . ?
C26 C29 S3 115.2(9) . . ?
C25 C30 S4 121.4(9) . . ?
C25 C30 S6 121.1(9) . . ?
S4 C30 S6 117.5(8) . . ?
C32 C31 C34 114.8(11) . . ?
C32 C31 S4 129.9(10) . . ?
C34 C31 S4 115.1(9) . . ?
C31 C32 S5 110.1(10) . . ?
C34 C33 S5 108.9(10) . . ?
C33 C34 C31 112.5(11) . . ?
C33 C34 S6 129.9(10) . . ?
C31 C34 S6 117.4(9) . . ?
C40 C35 S7 122.9(9) . . ?
C40 C35 S9 121.2(9) . . ?
S7 C35 S9 115.9(7) . . ?
C37 C36 C39 112.4(12) . . ?
C37 C36 S7 130.6(10) . . ?
C39 C36 S7 117.1(10) . . ?
C36 C37 S8 109.3(10) . . ?
C39 C38 S8 107.4(10) . . ?
C38 C39 C36 116.7(13) . . ?
C38 C39 S9 128.0(10) . . ?
C36 C39 S9 115.2(10) . . ?
C35 C40 S12 123.7(9) . . ?
C35 C40 S10 119.0(9) . . ?
S12 C40 S10 117.2(7) . . ?
C42 C41 C44 113.6(12) . . ?
C42 C41 S10 131.2(10) . . ?
C44 C41 S10 115.2(9) . . ?
C41 C42 S11 109.9(10) . . ?
C44 C43 S11 112.6(10) . . ?
C43 C44 C41 110.7(12) . . ?
C43 C44 S12 134.0(10) . . ?
C41 C44 S12 115.2(9) . . ?
C50 C45 S15 123.5(8) . . ?
C50 C45 S13 120.7(8) . . ?
S15 C45 S13 115.8(7) . . ?
C47 C46 C49 113.7(12) . . ?
C47 C46 S13 128.0(10) . . ?
C49 C46 S13 118.3(10) . . ?
C46 C47 S14 109.4(9) . . ?
C49 C48 S14 109.7(10) . . ?
C48 C49 C46 114.0(12) . . ?
C48 C49 S15 130.4(10) . . ?
C46 C49 S15 115.6(10) . . ?
C45 C50 S16 121.5(8) . . ?
C45 C50 S18 122.3(8) . . ?
S16 C50 S18 116.2(7) . . ?
C52 C51 C54 114.7(11) . . ?
C52 C51 S16 130.2(10) . . ?
C54 C51 S16 115.1(9) . . ?
C51 C52 S17 109.8(10) . . ?
C54 C53 S17 111.6(10) . . ?
C53 C54 C51 111.5(12) . . ?
C53 C54 S18 130.7(10) . . ?
C51 C54 S18 117.7(9) . . ?
C60 C55 S19 122.5(9) . . ?
C60 C55 S21 120.8(9) . . ?
S19 C55 S21 116.6(7) . . ?
C57 C56 C59 112.9(12) . . ?
C57 C56 S19 129.2(10) . . ?
C59 C56 S19 117.9(10) . . ?
C56 C57 S20 110.0(9) . . ?
C59 C58 S20 110.8(10) . . ?
C58 C59 C56 113.4(12) . . ?
C58 C59 S21 131.2(10) . . ?
C56 C59 S21 115.5(9) . . ?
C55 C60 S24 123.0(9) . . ?
C55 C60 S22 121.5(9) . . ?
S24 C60 S22 115.3(7) . . ?
C62 C61 C64 113.6(12) . . ?
C62 C61 S22 129.2(10) . . ?
C64 C61 S22 117.2(10) . . ?
C61 C62 S23 109.8(10) . . ?
C64 C63 S23 110.8(9) . . ?
C63 C64 C61 112.0(11) . . ?
C63 C64 S24 131.8(10) . . ?
C61 C64 S24 116.1(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Se1 2.292(2) . ?
Cu1 Se2 2.295(2) . ?
Cu1 Se3 2.296(2) . ?
Cu1 Se4 2.309(2) . ?
Cu2 Se8 2.294(2) . ?
Cu2 Se7 2.297(2) . ?
Cu2 Se6 2.302(2) . ?
Cu2 Se5 2.306(2) . ?
Cu3 Se12 2.291(2) . ?
Cu3 Se11 2.293(2) . ?
Cu3 Se9 2.302(2) . ?
Cu3 Se10 2.309(3) . ?
Se1 C1 1.920(15) . ?
Se2 C2 1.894(13) . ?
Se3 C5 1.900(13) . ?
Se4 C6 1.889(14) . ?
Se5 C9 1.912(14) . ?
Se6 C10 1.898(13) . ?
Se7 C13 1.884(13) . ?
Se8 C14 1.877(14) . ?
Se9 C17 1.892(15) . ?
Se10 C18 1.924(15) . ?
Se11 C21 1.892(14) . ?
Se12 C22 1.817(16) . ?
S1 C26 1.736(12) . ?
S1 C25 1.740(12) . ?
S2 C27 1.703(14) . ?
S2 C28 1.721(14) . ?
S3 C25 1.745(12) . ?
S3 C29 1.747(13) . ?
S4 C30 1.725(12) . ?
S4 C31 1.745(13) . ?
S5 C33 1.695(15) . ?
S5 C32 1.741(14) . ?
S6 C34 1.732(13) . ?
S6 C30 1.733(12) . ?
S7 C35 1.737(12) . ?
S7 C36 1.740(14) . ?
S8 C37 1.698(14) . ?
S8 C38 1.759(14) . ?
S9 C35 1.751(12) . ?
S9 C39 1.764(14) . ?
S10 C41 1.743(13) . ?
S10 C40 1.757(12) . ?
S11 C42 1.705(13) . ?
S11 C43 1.714(15) . ?
S12 C40 1.716(12) . ?
S12 C44 1.737(13) . ?
S13 C46 1.746(13) . ?
S13 C45 1.757(11) . ?
S14 C48 1.717(14) . ?
S14 C47 1.718(14) . ?
S15 C49 1.745(13) . ?
S15 C45 1.749(12) . ?
S16 C50 1.739(11) . ?
S16 C51 1.743(12) . ?
S17 C53 1.708(13) . ?
S17 C52 1.735(14) . ?
S18 C54 1.731(14) . ?
S18 C50 1.761(11) . ?
S19 C55 1.745(12) . ?
S19 C56 1.751(14) . ?
S20 C58 1.692(14) . ?
S20 C57 1.712(13) . ?
S21 C59 1.752(13) . ?
S21 C55 1.754(12) . ?
S22 C61 1.733(14) . ?
S22 C60 1.773(12) . ?
S23 C63 1.711(13) . ?
S23 C62 1.718(14) . ?
S24 C64 1.717(13) . ?
S24 C60 1.748(12) . ?
N1 C4 1.31(2) . ?
N1 C1 1.371(18) . ?
N2 C3 1.350(19) . ?
N2 C2 1.355(18) . ?
N3 C5 1.322(18) . ?
N3 C8 1.352(19) . ?
N4 C7 1.34(2) . ?
N4 C6 1.349(16) . ?
N5 C12 1.34(2) . ?
N5 C9 1.356(16) . ?
N6 C11 1.37(2) . ?
N6 C10 1.388(19) . ?
N7 C13 1.331(17) . ?
N7 C16 1.380(18) . ?
N8 C14 1.332(16) . ?
N8 C15 1.39(2) . ?
N9 C17 1.346(19) . ?
N9 C20 1.35(2) . ?
N10 C19 1.35(2) . ?
N10 C18 1.366(19) . ?
N11 C21 1.335(19) . ?
N11 C24 1.37(2) . ?
N12 C22 1.379(19) . ?
N12 C23 1.38(2) . ?
C1 C2 1.329(18) . ?
C3 C4 1.33(2) . ?
C5 C6 1.384(18) . ?
C7 C8 1.37(2) . ?
C9 C10 1.332(17) . ?
C11 C12 1.35(2) . ?
C13 C14 1.398(18) . ?
C15 C16 1.29(2) . ?
C17 C18 1.339(18) . ?
C19 C20 1.33(2) . ?
C21 C22 1.413(19) . ?
C23 C24 1.30(2) . ?
C25 C30 1.372(17) . ?
C26 C27 1.345(17) . ?
C26 C29 1.420(16) . ?
C28 C29 1.342(18) . ?
C31 C32 1.312(17) . ?
C31 C34 1.414(16) . ?
C33 C34 1.407(18) . ?
C35 C40 1.358(16) . ?
C36 C37 1.383(18) . ?
C36 C39 1.410(17) . ?
C38 C39 1.324(18) . ?
C41 C42 1.342(17) . ?
C41 C44 1.481(16) . ?
C43 C44 1.313(19) . ?
C45 C50 1.345(14) . ?
C46 C47 1.373(18) . ?
C46 C49 1.388(16) . ?
C48 C49 1.362(19) . ?
C51 C52 1.341(17) . ?
C51 C54 1.426(17) . ?
C53 C54 1.363(18) . ?
C55 C60 1.328(16) . ?
C56 C57 1.359(18) . ?
C56 C59 1.404(17) . ?
C58 C59 1.349(18) . ?
C61 C62 1.384(18) . ?
C61 C64 1.428(17) . ?
C63 C64 1.386(17) . ?
