#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:10:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180379 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/48/7204890.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_7204890
loop_
_publ_author_name
'Perruchas, Sandrine'
'Boubekeur, Kamal'
'Auban-Senzier, Pascale'
_publ_section_title
;
 Radical cation salts of TTF derivatives incorporating the
 maleonitriledithiolate copper cluster anion [Cu8(i-mnt)6]4?
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3509
_journal_paper_doi               10.1039/b411014e
_journal_volume                  14
_journal_year                    2004
_chemical_formula_moiety         'C24 Cu8 N12 S12, 6(C10 H8 S8), 4(C H2 Cl2)'
_chemical_formula_sum            'C44 H28 Cl4 Cu4 N6 S30'
_chemical_formula_weight         1998.48
_chemical_name_common            (BEDT-TTF)6[Cu8(i-mnt)6](CH2Cl2)4
_chemical_name_systematic
;
hexakis-bisethylenedithiotetrathiafulvalenium-hexa-iso-maleonitrile-
octa-cuprate(I)-tetrakis-dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.819(11)
_cell_angle_beta                 91.382(11)
_cell_angle_gamma                109.792(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8019(11)
_cell_length_b                   16.5389(14)
_cell_length_c                   17.5845(17)
_cell_measurement_reflns_used    8002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2
_cell_volume                     3478.4(6)
_computing_cell_refinement       'SELECT, CELL  [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'stoe IPDS'
_diffrn_measurement_method       'oscillation phi. incr. = 1.4'
_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  0.1171
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35512
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.6531
_exptl_absorpt_correction_T_min  0.2151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'stoe IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.398
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1498P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                9868
_reflns_number_total             12562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411014e.txt
_cod_data_source_block           2
_cod_original_cell_volume        3478.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.09819(6) 0.90744(4) 0.93829(3) 0.03701(19) Uani 1 1 d . . .
Cu2 Cu 0.94882(6) 0.97067(4) 0.86126(4) 0.03586(18) Uani 1 1 d . . .
Cu3 Cu 0.95386(6) 0.86801(4) 1.05515(3) 0.03636(18) Uani 1 1 d . . .
Cu4 Cu 1.21685(8) 1.08435(5) 1.01889(4) 0.0453(2) Uani 1 1 d . . .
S1D S 1.25284(12) 0.95968(8) 1.01625(7) 0.0324(3) Uani 1 1 d . . .
S2D S 1.09361(12) 0.90811(8) 1.14650(7) 0.0330(3) Uani 1 1 d . . .
S3D S 0.80126(12) 0.84983(8) 0.86719(7) 0.0346(3) Uani 1 1 d . . .
S4D S 0.96256(13) 0.78107(8) 0.95028(7) 0.0366(3) Uani 1 1 d . . .
S5D S 0.78282(12) 0.85725(8) 1.09158(7) 0.0322(3) Uani 1 1 d . . .
S6D S 0.89010(12) 1.04026(8) 1.17655(7) 0.0320(3) Uani 1 1 d . . .
C1D C 1.2238(5) 0.9290(3) 1.1082(3) 0.0301(11) Uani 1 1 d . . .
C2D C 1.3094(5) 0.9206(4) 1.1521(3) 0.0373(12) Uani 1 1 d . . .
C3D C 1.4195(6) 0.9423(4) 1.1273(3) 0.0415(13) Uani 1 1 d . . .
C4D C 1.2891(6) 0.8878(5) 1.2246(3) 0.0494(16) Uani 1 1 d . . .
N2D N 1.5079(6) 0.9600(4) 1.1092(4) 0.0628(16) Uani 1 1 d . . .
N1D N 1.2775(7) 0.8599(6) 1.2814(4) 0.083(2) Uani 1 1 d . . .
C5D C 0.8541(5) 0.7681(3) 0.8820(3) 0.0335(12) Uani 1 1 d . . .
C6D C 0.8095(5) 0.6890(4) 0.8376(3) 0.0403(13) Uani 1 1 d . . .
C7D C 0.8452(6) 0.6178(4) 0.8471(3) 0.0482(16) Uani 1 1 d . . .
C8D C 0.7224(6) 0.6750(4) 0.7795(3) 0.0468(15) Uani 1 1 d . . .
N3D N 0.8756(6) 0.5613(4) 0.8566(4) 0.0647(17) Uani 1 1 d . . .
N4D N 0.6517(6) 0.6631(4) 0.7347(3) 0.0639(16) Uani 1 1 d . . .
C9D C 0.7846(5) 0.9399(3) 1.1629(3) 0.0307(11) Uani 1 1 d . . .
C10D C 0.6977(5) 0.9236(4) 1.2102(3) 0.0360(12) Uani 1 1 d . . .
C11D C 0.6917(6) 0.9869(4) 1.2698(3) 0.0445(14) Uani 1 1 d . . .
C12D C 0.6055(5) 0.8432(4) 1.2018(3) 0.0423(13) Uani 1 1 d . . .
N5D N 0.5327(6) 0.7792(4) 1.1978(4) 0.0612(15) Uani 1 1 d . . .
N6D N 0.6882(6) 1.0359(5) 1.3204(4) 0.0702(19) Uani 1 1 d . . .
S1A S 1.53210(16) 0.81172(10) 0.98376(10) 0.0524(4) Uani 1 1 d . . .
S2A S 1.3859(2) 0.68043(15) 0.81717(11) 0.0755(7) Uani 1 1 d . . .
S3A S 1.61291(14) 0.66796(9) 0.99895(8) 0.0424(3) Uani 1 1 d . . .
S4A S 1.48578(15) 0.55711(9) 0.86493(8) 0.0456(4) Uani 1 1 d . . .
S5A S 1.73107(15) 0.53111(10) 1.02647(9) 0.0482(4) Uani 1 1 d . . .
S6A S 1.60545(14) 0.41666(9) 0.89387(8) 0.0407(3) Uani 1 1 d . . .
S7A S 1.8652(2) 0.42084(15) 1.05799(12) 0.0709(6) Uani 1 1 d . . .
S8A S 1.71743(17) 0.28729(10) 0.90301(10) 0.0539(4) Uani 1 1 d . . .
C1A C 1.4502(13) 0.8348(7) 0.9128(6) 0.121(5) Uani 1 1 d . . .
H1A1 H 1.4173 0.8743 0.9381 0.145 Uiso 1 1 calc R . .
H1A2 H 1.5013 0.8669 0.8777 0.145 Uiso 1 1 calc R . .
C2A C 1.3653(12) 0.7713(8) 0.8681(7) 0.111(4) Uani 1 1 d . . .
H2A1 H 1.3382 0.8000 0.8308 0.133 Uiso 1 1 calc R . .
H2A2 H 1.3052 0.7491 0.9013 0.133 Uiso 1 1 calc R . .
C3A C 1.5314(5) 0.7102(4) 0.9463(3) 0.0392(12) Uani 1 1 d . . .
C4A C 1.4730(6) 0.6579(4) 0.8832(3) 0.0471(15) Uani 1 1 d . . .
C5A C 1.5800(6) 0.5714(4) 0.9402(3) 0.0401(13) Uani 1 1 d . . .
C6A C 1.6323(5) 0.5122(3) 0.9516(3) 0.0382(12) Uani 1 1 d . . .
C7A C 1.7597(6) 0.4365(4) 1.0039(3) 0.0440(13) Uani 1 1 d . . .
C8A C 1.7021(6) 0.3829(4) 0.9418(3) 0.0410(13) Uani 1 1 d . . .
C9A C 1.9229(9) 0.3732(7) 0.9799(8) 0.111(4) Uani 1 1 d . . .
H9A1 H 1.9558 0.4181 0.9475 0.133 Uiso 1 1 calc R . .
H9A2 H 1.9833 0.3584 1.0019 0.133 Uiso 1 1 calc R . .
C10A C 1.8579(10) 0.3030(9) 0.9341(7) 0.108(4) Uani 1 1 d . . .
H10A H 1.8553 0.2532 0.9596 0.130 Uiso 1 1 calc R . .
H10B H 1.8973 0.2999 0.8881 0.130 Uiso 1 1 calc R . .
S1B S 1.63308(16) 0.44308(12) 0.68515(11) 0.0577(5) Uani 1 1 d . . .
S2B S 1.89073(16) 0.42223(12) 0.64568(11) 0.0583(5) Uani 1 1 d . . .
S3B S 1.68524(14) 0.56354(10) 0.56726(9) 0.0450(4) Uani 1 1 d . . .
S4B S 1.90269(14) 0.54850(10) 0.53825(9) 0.0444(4) Uani 1 1 d . . .
S5B S 1.74864(15) 0.73247(10) 0.47545(10) 0.0472(4) Uani 1 1 d . . .
S6B S 1.96417(14) 0.71507(10) 0.44526(9) 0.0454(4) Uani 1 1 d . . .
S7B S 1.80476(19) 0.90789(13) 0.42817(14) 0.0715(6) Uani 1 1 d . . .
S8B S 2.06028(18) 0.88407(15) 0.38756(15) 0.0752(6) Uani 1 1 d . . .
C1B C 1.6794(6) 0.3524(4) 0.6958(4) 0.0484(15) Uani 1 1 d . . .
H1B1 H 1.6356 0.3184 0.7332 0.058 Uiso 1 1 calc R . .
H1B2 H 1.6653 0.3158 0.6473 0.058 Uiso 1 1 calc R . .
C2B C 1.7987(7) 0.3776(4) 0.7203(4) 0.0536(17) Uani 1 1 d . . .
H2B1 H 1.8133 0.3272 0.7348 0.064 Uiso 1 1 calc R . .
H2B2 H 1.8153 0.4203 0.7650 0.064 Uiso 1 1 calc R . .
C3B C 1.7288(5) 0.4970(4) 0.6218(3) 0.0408(13) Uani 1 1 d . . .
C4B C 1.8256(5) 0.4884(4) 0.6083(3) 0.0404(13) Uani 1 1 d . . .
C5B C 1.8122(5) 0.6043(4) 0.5253(3) 0.0366(12) Uani 1 1 d . . .
C6B C 1.8377(5) 0.6745(4) 0.4862(3) 0.0365(12) Uani 1 1 d . . .
C7B C 1.8501(6) 0.8215(4) 0.4433(3) 0.0424(14) Uani 1 1 d . . .
C8B C 1.9477(6) 0.8133(4) 0.4286(3) 0.0440(14) Uani 1 1 d . . .
C9B C 1.9256(7) 0.9844(5) 0.3932(5) 0.067(2) Uani 1 1 d . . .
H9B1 H 1.9020 1.0243 0.3664 0.081 Uiso 1 1 calc R . .
H9B2 H 1.9746 1.0177 0.4368 0.081 Uiso 1 1 calc R . .
C10B C 1.9890(7) 0.9457(5) 0.3416(4) 0.066(2) Uani 1 1 d . . .
H10C H 2.0435 0.9916 0.3187 0.079 Uiso 1 1 calc R . .
H10D H 1.9385 0.9080 0.3006 0.079 Uiso 1 1 calc R . .
S1C S 1.73601(17) 0.18824(12) 0.52932(12) 0.0636(5) Uani 1 1 d . . .
S2C S 1.47300(17) 0.20095(16) 0.55399(14) 0.0764(7) Uani 1 1 d . . .
S3C S 1.76321(15) 0.32855(11) 0.43329(10) 0.0495(4) Uani 1 1 d . . .
S4C S 1.54275(15) 0.33977(12) 0.45558(11) 0.0566(5) Uani 1 1 d . . .
S5C S 1.82336(14) 0.48282(10) 0.33146(9) 0.0453(4) Uani 1 1 d . . .
S6C S 1.60762(15) 0.50428(11) 0.35438(10) 0.0519(4) Uani 1 1 d . . .
S7C S 1.89422(19) 0.60896(13) 0.22084(12) 0.0667(6) Uani 1 1 d . . .
S8C S 1.64656(17) 0.64378(12) 0.25329(13) 0.0649(5) Uani 1 1 d . . .
C1C C 1.6089(8) 0.0990(5) 0.5378(5) 0.068(2) Uani 1 1 d . . .
H1C1 H 1.5729 0.0762 0.4871 0.081 Uiso 1 1 calc R . .
H1C2 H 1.6272 0.0532 0.5590 0.081 Uiso 1 1 calc R . .
C2C C 1.5314(7) 0.1240(5) 0.5862(5) 0.067(2) Uani 1 1 d . . .
H2C1 H 1.5693 0.1478 0.6362 0.080 Uiso 1 1 calc R . .
H2C2 H 1.4703 0.0719 0.5933 0.080 Uiso 1 1 calc R . .
C3C C 1.6780(5) 0.2576(4) 0.4906(3) 0.0409(13) Uani 1 1 d . . .
C4C C 1.5771(6) 0.2626(4) 0.5008(3) 0.0464(14) Uani 1 1 d . . .
C5C C 1.6697(6) 0.3802(4) 0.4150(3) 0.0436(13) Uani 1 1 d . . .
C6C C 1.6949(6) 0.4467(4) 0.3712(3) 0.0424(13) Uani 1 1 d . . .
C7C C 1.7902(6) 0.5568(4) 0.2800(3) 0.0454(14) Uani 1 1 d . . .
C8C C 1.6938(6) 0.5680(4) 0.2917(3) 0.0441(14) Uani 1 1 d . . .
C9C C 1.8598(8) 0.7028(5) 0.2022(5) 0.073(2) Uani 1 1 d . . .
H9C1 H 1.9283 0.7521 0.2068 0.088 Uiso 1 1 calc R . .
H9C2 H 1.8311 0.6937 0.1492 0.088 Uiso 1 1 calc R . .
C10C C 1.7831(8) 0.7254(5) 0.2479(5) 0.066(2) Uani 1 1 d . . .
H10E H 1.7721 0.7753 0.2292 0.079 Uiso 1 1 calc R . .
H10F H 1.8169 0.7435 0.2995 0.079 Uiso 1 1 calc R . .
C1E C 1.3692(12) 0.1420(10) 0.3036(7) 0.118(4) Uani 1 1 d . . .
H1E1 H 1.3878 0.2043 0.3102 0.141 Uiso 1 1 calc R . .
H1E2 H 1.3339 0.1203 0.2527 0.141 Uiso 1 1 calc R . .
Cl1E Cl 1.4934(3) 0.1171(2) 0.31195(17) 0.1091(10) Uani 1 1 d . . .
Cl2E Cl 1.2789(4) 0.0982(3) 0.3693(2) 0.1451(14) Uani 1 1 d . . .
C1F C 1.0638(10) 0.7777(6) 0.6721(6) 0.092(3) Uani 1 1 d . . .
H1F1 H 1.1231 0.8323 0.6877 0.111 Uiso 1 1 calc R . .
H1F2 H 1.0778 0.7563 0.6214 0.111 Uiso 1 1 calc R . .
Cl2F Cl 0.9390(3) 0.79640(18) 0.66714(15) 0.0928(7) Uani 1 1 d . . .
Cl1F Cl 1.0687(4) 0.7044(3) 0.7351(2) 0.1350(14) Uani 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'
Cl Cl 0.1484 0.1585 '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'
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
S1D Cu1 S4D 122.70(5) . . ?
S1D Cu1 S6D 115.70(6) . 2_777 ?
S4D Cu1 S6D 118.19(6) . 2_777 ?
S1D Cu1 Cu3 95.11(4) . . ?
S4D Cu1 Cu3 51.90(4) . . ?
S6D Cu1 Cu3 140.19(5) 2_777 . ?
S1D Cu1 Cu2 138.57(4) . . ?
S4D Cu1 Cu2 92.20(5) . . ?
S6D Cu1 Cu2 50.45(4) 2_777 . ?
Cu3 Cu1 Cu2 89.81(3) . . ?
S1D Cu1 Cu4 48.60(4) . . ?
S4D Cu1 Cu4 142.92(4) . . ?
S6D Cu1 Cu4 91.30(4) 2_777 . ?
Cu3 Cu1 Cu4 91.14(3) . . ?
Cu2 Cu1 Cu4 90.28(3) . . ?
S6D Cu2 S3D 119.60(6) 2_777 . ?
S6D Cu2 S2D 122.09(6) 2_777 2_777 ?
S3D Cu2 S2D 114.76(6) . 2_777 ?
S6D Cu2 Cu3 94.83(4) 2_777 2_777 ?
S3D Cu2 Cu3 138.10(4) . 2_777 ?
S2D Cu2 Cu3 51.86(4) 2_777 2_777 ?
S6D Cu2 Cu1 51.20(4) 2_777 . ?
S3D Cu2 Cu1 93.70(4) . . ?
S2D Cu2 Cu1 142.00(5) 2_777 . ?
Cu3 Cu2 Cu1 90.16(3) 2_777 . ?
S6D Cu2 Cu4 141.31(4) 2_777 2_777 ?
S3D Cu2 Cu4 47.66(4) . 2_777 ?
S2D Cu2 Cu4 90.91(4) 2_777 2_777 ?
Cu3 Cu2 Cu4 90.65(3) 2_777 2_777 ?
Cu1 Cu2 Cu4 90.61(3) . 2_777 ?
S4D Cu3 S2D 118.78(6) . . ?
S4D Cu3 S5D 116.61(6) . . ?
S2D Cu3 S5D 117.83(5) . . ?
S4D Cu3 Cu2 145.40(5) . 2_777 ?
S2D Cu3 Cu2 52.29(4) . 2_777 ?
S5D Cu3 Cu2 92.72(4) . 2_777 ?
S4D Cu3 Cu1 52.01(4) . . ?
S2D Cu3 Cu1 92.98(4) . . ?
S5D Cu3 Cu1 144.76(4) . . ?
Cu2 Cu3 Cu1 93.49(3) 2_777 . ?
S4D Cu3 Cu4 91.81(5) . 2_777 ?
S2D Cu3 Cu4 145.71(4) . 2_777 ?
S5D Cu3 Cu4 50.23(4) . 2_777 ?
Cu2 Cu3 Cu4 93.87(3) 2_777 2_777 ?
Cu1 Cu3 Cu4 94.72(3) . 2_777 ?
S3D Cu4 S5D 123.17(5) 2_777 2_777 ?
S3D Cu4 S1D 118.07(5) 2_777 . ?
S5D Cu4 S1D 118.50(5) 2_777 . ?
S3D Cu4 Cu3 92.61(5) 2_777 2_777 ?
S5D Cu4 Cu3 50.09(4) 2_777 2_777 ?
S1D Cu4 Cu3 133.43(5) . 2_777 ?
S3D Cu4 Cu1 132.64(5) 2_777 . ?
S5D Cu4 Cu1 90.74(4) 2_777 . ?
S1D Cu4 Cu1 48.13(4) . . ?
Cu3 Cu4 Cu1 85.31(3) 2_777 . ?
S3D Cu4 Cu2 48.07(4) 2_777 2_777 ?
S5D Cu4 Cu2 134.66(5) 2_777 2_777 ?
S1D Cu4 Cu2 91.07(4) . 2_777 ?
Cu3 Cu4 Cu2 84.56(3) 2_777 2_777 ?
Cu1 Cu4 Cu2 84.72(3) . 2_777 ?
C1D S1D Cu1 110.2(2) . . ?
C1D S1D Cu4 103.68(16) . . ?
Cu1 S1D Cu4 83.27(5) . . ?
C1D S2D Cu3 112.39(17) . . ?
C1D S2D Cu2 105.36(16) . 2_777 ?
Cu3 S2D Cu2 75.86(5) . 2_777 ?
C5D S3D Cu4 108.64(16) . 2_777 ?
C5D S3D Cu2 106.6(2) . . ?
Cu4 S3D Cu2 84.27(5) 2_777 . ?
C5D S4D Cu3 111.16(18) . . ?
C5D S4D Cu1 107.73(17) . . ?
Cu3 S4D Cu1 76.09(5) . . ?
C9D S5D Cu3 112.7(2) . . ?
C9D S5D Cu4 104.32(16) . 2_777 ?
Cu3 S5D Cu4 79.67(5) . 2_777 ?
C9D S6D Cu2 110.64(18) . 2_777 ?
C9D S6D Cu1 105.56(16) . 2_777 ?
Cu2 S6D Cu1 78.35(5) 2_777 2_777 ?
C2D C1D S2D 118.7(4) . . ?
C2D C1D S1D 117.3(4) . . ?
S2D C1D S1D 124.0(3) . . ?
C1D C2D C3D 122.1(5) . . ?
C1D C2D C4D 120.3(6) . . ?
C3D C2D C4D 117.6(5) . . ?
N2D C3D C2D 178.5(7) . . ?
N1D C4D C2D 176.2(7) . . ?
C6D C5D S3D 118.8(5) . . ?
C6D C5D S4D 117.9(4) . . ?
S3D C5D S4D 123.3(3) . . ?
C5D C6D C7D 122.7(6) . . ?
C5D C6D C8D 120.6(6) . . ?
C7D C6D C8D 116.7(5) . . ?
N3D C7D C6D 178.2(7) . . ?
N4D C8D C6D 178.5(8) . . ?
C10D C9D S6D 118.9(4) . . ?
C10D C9D S5D 117.7(4) . . ?
S6D C9D S5D 123.5(3) . . ?
C9D C10D C11D 121.7(6) . . ?
C9D C10D C12D 122.7(5) . . ?
C11D C10D C12D 115.5(5) . . ?
N6D C11D C10D 176.9(7) . . ?
N5D C12D C10D 177.6(7) . . ?
C3A S1A C1A 101.4(4) . . ?
C4A S2A C2A 100.7(4) . . ?
C5A S3A C3A 95.7(3) . . ?
C5A S4A C4A 95.5(3) . . ?
C6A S5A C7A 95.9(3) . . ?
C6A S6A C8A 96.0(3) . . ?
C7A S7A C9A 97.1(4) . . ?
C8A S8A C10A 102.0(5) . . ?
C2A C1A S1A 123.1(8) . . ?
C2A C1A H1A1 106.6 . . ?
S1A C1A H1A1 106.6 . . ?
C2A C1A H1A2 106.6 . . ?
S1A C1A H1A2 106.6 . . ?
H1A1 C1A H1A2 106.5 . . ?
C1A C2A S2A 122.0(9) . . ?
C1A C2A H2A1 106.8 . . ?
S2A C2A H2A1 106.8 . . ?
C1A C2A H2A2 106.8 . . ?
S2A C2A H2A2 106.8 . . ?
H2A1 C2A H2A2 106.7 . . ?
C4A C3A S3A 115.6(4) . . ?
C4A C3A S1A 129.3(5) . . ?
S3A C3A S1A 115.0(3) . . ?
C3A C4A S4A 117.4(5) . . ?
C3A C4A S2A 127.7(5) . . ?
S4A C4A S2A 114.9(4) . . ?
C6A C5A S4A 122.9(4) . . ?
C6A C5A S3A 121.2(5) . . ?
S4A C5A S3A 115.8(3) . . ?
C5A C6A S6A 123.3(5) . . ?
C5A C6A S5A 121.4(4) . . ?
S6A C6A S5A 115.3(3) . . ?
C8A C7A S5A 116.8(5) . . ?
C8A C7A S7A 125.0(5) . . ?
S5A C7A S7A 118.0(4) . . ?
C7A C8A S8A 127.2(5) . . ?
C7A C8A S6A 116.0(4) . . ?
S8A C8A S6A 116.7(3) . . ?
C10A C9A S7A 120.5(9) . . ?
C10A C9A H9A1 107.2 . . ?
S7A C9A H9A1 107.2 . . ?
C10A C9A H9A2 107.2 . . ?
S7A C9A H9A2 107.2 . . ?
H9A1 C9A H9A2 106.8 . . ?
C9A C10A S8A 123.4(8) . . ?
C9A C10A H10A 106.5 . . ?
S8A C10A H10A 106.5 . . ?
C9A C10A H10B 106.5 . . ?
S8A C10A H10B 106.5 . . ?
H10A C10A H10B 106.5 . . ?
C3B S1B C1B 100.0(3) . . ?
C4B S2B C2B 101.7(3) . . ?
C3B S3B C5B 94.5(3) . . ?
C5B S4B C4B 94.6(3) . . ?
C6B S5B C7B 94.9(3) . . ?
C6B S6B C8B 94.9(3) . . ?
C7B S7B C9B 102.8(4) . . ?
C8B S8B C10B 99.2(3) . . ?
C2B C1B S1B 114.1(5) . . ?
C2B C1B H1B1 108.7 . . ?
S1B C1B H1B1 108.7 . . ?
C2B C1B H1B2 108.7 . . ?
S1B C1B H1B2 108.7 . . ?
H1B1 C1B H1B2 107.6 . . ?
C1B C2B S2B 113.0(4) . . ?
C1B C2B H2B1 109.0 . . ?
S2B C2B H2B1 109.0 . . ?
C1B C2B H2B2 109.0 . . ?
S2B C2B H2B2 109.0 . . ?
H2B1 C2B H2B2 107.8 . . ?
C4B C3B S3B 117.7(4) . . ?
C4B C3B S1B 127.0(4) . . ?
S3B C3B S1B 115.2(4) . . ?
C3B C4B S2B 130.5(4) . . ?
C3B C4B S4B 116.9(4) . . ?
S2B C4B S4B 112.5(3) . . ?
C6B C5B S4B 122.9(5) . . ?
C6B C5B S3B 122.5(5) . . ?
S4B C5B S3B 114.7(3) . . ?
C5B C6B S6B 122.2(5) . . ?
C5B C6B S5B 123.0(5) . . ?
S6B C6B S5B 114.8(3) . . ?
C8B C7B S7B 128.2(4) . . ?
C8B C7B S5B 117.1(4) . . ?
S7B C7B S5B 114.6(4) . . ?
C7B C8B S8B 128.7(4) . . ?
C7B C8B S6B 116.9(4) . . ?
S8B C8B S6B 114.2(4) . . ?
C10B C9B S7B 114.8(6) . . ?
C10B C9B H9B1 108.6 . . ?
S7B C9B H9B1 108.6 . . ?
C10B C9B H9B2 108.6 . . ?
S7B C9B H9B2 108.6 . . ?
H9B1 C9B H9B2 107.5 . . ?
C9B C10B S8B 114.4(5) . . ?
C9B C10B H10C 108.7 . . ?
S8B C10B H10C 108.7 . . ?
C9B C10B H10D 108.7 . . ?
S8B C10B H10D 108.7 . . ?
H10C C10B H10D 107.6 . . ?
C3C S1C C1C 98.5(4) . . ?
C4C S2C C2C 102.8(3) . . ?
C5C S3C C3C 95.5(3) . . ?
C5C S4C C4C 95.2(3) . . ?
C6C S5C C7C 94.5(3) . . ?
C6C S6C C8C 94.9(3) . . ?
C7C S7C C9C 103.0(4) . . ?
C8C S8C C10C 96.6(3) . . ?
C2C C1C S1C 112.7(6) . . ?
C2C C1C H1C1 109.0 . . ?
S1C C1C H1C1 109.0 . . ?
C2C C1C H1C2 109.0 . . ?
S1C C1C H1C2 109.0 . . ?
H1C1 C1C H1C2 107.8 . . ?
C1C C2C S2C 117.8(5) . . ?
C1C C2C H2C1 107.8 . . ?
S2C C2C H2C1 107.8 . . ?
C1C C2C H2C2 107.8 . . ?
S2C C2C H2C2 107.8 . . ?
H2C1 C2C H2C2 107.2 . . ?
C4C C3C S3C 117.1(4) . . ?
C4C C3C S1C 127.5(4) . . ?
S3C C3C S1C 115.3(4) . . ?
C3C C4C S2C 128.3(4) . . ?
C3C C4C S4C 117.2(4) . . ?
S2C C4C S4C 114.5(4) . . ?
C6C C5C S3C 121.7(5) . . ?
C6C C5C S4C 123.3(5) . . ?
S3C C5C S4C 115.0(3) . . ?
C5C C6C S6C 123.9(5) . . ?
C5C C6C S5C 120.7(5) . . ?
S6C C6C S5C 115.3(3) . . ?
C8C C7C S5C 117.4(4) . . ?
C8C C7C S7C 128.8(4) . . ?
S5C C7C S7C 113.7(4) . . ?
C7C C8C S6C 117.3(4) . . ?
C7C C8C S8C 126.2(5) . . ?
S6C C8C S8C 116.5(4) . . ?
C10C C9C S7C 118.4(5) . . ?
C10C C9C H9C1 107.7 . . ?
S7C C9C H9C1 107.7 . . ?
C10C C9C H9C2 107.7 . . ?
S7C C9C H9C2 107.7 . . ?
H9C1 C9C H9C2 107.1 . . ?
C9C C10C S8C 118.0(6) . . ?
C9C C10C H10E 107.8 . . ?
S8C C10C H10E 107.8 . . ?
C9C C10C H10F 107.8 . . ?
S8C C10C H10F 107.8 . . ?
H10E C10C H10F 107.1 . . ?
Cl2E C1E Cl1E 112.0(7) . . ?
Cl2E C1E H1E1 109.2 . . ?
Cl1E C1E H1E1 109.2 . . ?
Cl2E C1E H1E2 109.2 . . ?
Cl1E C1E H1E2 109.2 . . ?
H1E1 C1E H1E2 107.9 . . ?
Cl2F C1F Cl1F 114.3(5) . . ?
Cl2F C1F H1F1 108.7 . . ?
Cl1F C1F H1F1 108.7 . . ?
Cl2F C1F H1F2 108.7 . . ?
Cl1F C1F H1F2 108.7 . . ?
H1F1 C1F H1F2 107.6 . . ?
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 S1D 2.2397(16) . ?
Cu1 S4D 2.2532(16) . ?
Cu1 S6D 2.2648(13) 2_777 ?
Cu1 Cu3 2.7750(10) . ?
Cu1 Cu2 2.8463(10) . ?
Cu1 Cu4 2.9869(11) . ?
Cu2 S6D 2.2408(16) 2_777 ?
Cu2 S3D 2.2515(16) . ?
Cu2 S2D 2.2633(14) 2_777 ?
Cu2 Cu3 2.7743(10) 2_777 ?
Cu2 Cu4 3.0110(11) 2_777 ?
Cu3 S4D 2.2497(14) . ?
Cu3 S2D 2.2501(16) . ?
Cu3 S5D 2.2503(16) . ?
Cu3 Cu2 2.7743(10) 2_777 ?
Cu3 Cu4 2.8860(11) 2_777 ?
Cu4 S3D 2.2368(14) 2_777 ?
Cu4 S5D 2.2549(13) 2_777 ?
Cu4 S1D 2.2562(14) . ?
Cu4 Cu3 2.8860(11) 2_777 ?
Cu4 Cu2 3.0110(11) 2_777 ?
S1D C1D 1.755(5) . ?
S2D C1D 1.750(6) . ?
S2D Cu2 2.2633(14) 2_777 ?
S3D C5D 1.742(6) . ?
S3D Cu4 2.2368(14) 2_777 ?
S4D C5D 1.754(6) . ?
S5D C9D 1.752(5) . ?
S5D Cu4 2.2549(13) 2_777 ?
S6D C9D 1.739(6) . ?
S6D Cu2 2.2408(16) 2_777 ?
S6D Cu1 2.2648(13) 2_777 ?
C1D C2D 1.378(8) . ?
C2D C3D 1.423(9) . ?
C2D C4D 1.431(8) . ?
C3D N2D 1.131(9) . ?
C4D N1D 1.134(8) . ?
C5D C6D 1.383(7) . ?
C6D C7D 1.422(9) . ?
C6D C8D 1.436(9) . ?
C7D N3D 1.153(9) . ?
C8D N4D 1.138(9) . ?
C9D C10D 1.375(8) . ?
C10D C11D 1.427(8) . ?
C10D C12D 1.439(9) . ?
C11D N6D 1.154(9) . ?
C12D N5D 1.144(9) . ?
S1A C3A 1.736(6) . ?
S1A C1A 1.762(9) . ?
S2A C4A 1.742(7) . ?
S2A C2A 1.772(10) . ?
S3A C5A 1.728(5) . ?
S3A C3A 1.736(6) . ?
S4A C5A 1.710(6) . ?
S4A C4A 1.728(6) . ?
S5A C6A 1.731(6) . ?
S5A C7A 1.734(6) . ?
S6A C6A 1.714(5) . ?
S6A C8A 1.751(6) . ?
S7A C7A 1.738(7) . ?
S7A C9A 1.809(11) . ?
S8A C8A 1.733(6) . ?
S8A C10A 1.790(12) . ?
C1A C2A 1.385(16) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.367(9) . ?
C5A C6A 1.387(8) . ?
C7A C8A 1.359(9) . ?
C9A C10A 1.347(16) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
S1B C3B 1.750(6) . ?
S1B C1B 1.814(7) . ?
S2B C4B 1.749(6) . ?
S2B C2B 1.826(7) . ?
S3B C3B 1.746(6) . ?
S3B C5B 1.748(6) . ?
S4B C5B 1.732(6) . ?
S4B C4B 1.767(6) . ?
S5B C6B 1.738(6) . ?
S5B C7B 1.756(6) . ?
S6B C6B 1.735(6) . ?
S6B C8B 1.760(6) . ?
S7B C7B 1.755(6) . ?
S7B C9B 1.803(8) . ?
S8B C8B 1.745(6) . ?
S8B C10B 1.813(8) . ?
C1B C2B 1.480(11) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B C4B 1.319(9) . ?
C5B C6B 1.358(7) . ?
C7B C8B 1.330(9) . ?
C9B C10B 1.470(12) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
S1C C3C 1.744(6) . ?
S1C C1C 1.811(8) . ?
S2C C4C 1.739(6) . ?
S2C C2C 1.809(8) . ?
S3C C5C 1.731(6) . ?
S3C C3C 1.734(5) . ?
S4C C5C 1.736(6) . ?
S4C C4C 1.739(6) . ?
S5C C6C 1.739(7) . ?
S5C C7C 1.748(6) . ?
S6C C6C 1.733(6) . ?
S6C C8C 1.746(6) . ?
S7C C7C 1.752(6) . ?
S7C C9C 1.809(8) . ?
S8C C8C 1.748(6) . ?
S8C C10C 1.823(9) . ?
C1C C2C 1.459(13) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C3C C4C 1.338(9) . ?
C5C C6C 1.361(8) . ?
C7C C8C 1.327(9) . ?
C9C C10C 1.405(12) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C H10E 0.9700 . ?
C10C H10F 0.9700 . ?
C1E Cl2E 1.692(14) . ?
C1E Cl1E 1.778(12) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C1F Cl2F 1.728(12) . ?
C1F Cl1F 1.739(11) . ?
C1F H1F1 0.9700 . ?
C1F H1F2 0.9700 . ?
