# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Fangfang Jian'
_publ_contact_author_email       FFJ2003@163169.NET

_publ_section_title              
;
The Nanoscale Drum-Gong-Cymbals-Like Mixed-Valence
CuIICuI3 Cluster Polymer and Magnetism Study
;
loop_
_publ_author_name
'Fangfang Jian'
'Li Hua Huang'
'Bao Xin Huang'
'Jing Wang'
'Xian Wang'

# Attachment 'FFJ-Cu.cif'

data_CU
_database_code_depnum_ccdc_archive 'CCDC 707776'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 Cl5 Cu4 N2'
_chemical_formula_weight         611.61

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.7700(8)
_cell_length_b                   25.660(5)
_cell_length_c                   16.430(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.23(3)
_cell_angle_gamma                90.00
_cell_volume                     1582.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    6.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2783
_exptl_absorpt_correction_T_max  0.3588
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8378
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2809
_reflns_number_gt                2025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2809
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.0744(2) 0.14108(3) -0.00058(4) 0.0284(2) Uani 1 1 d . . .
Cu2 Cu 0.1226(3) 0.09651(4) -0.18025(6) 0.0547(3) Uani 1 1 d . . .
Cu3 Cu -0.4794(3) 0.05718(4) -0.38011(6) 0.0643(3) Uani 1 1 d . . .
Cu4 Cu -1.0105(3) 0.06053(4) -0.52025(7) 0.0701(4) Uani 1 1 d . . .
Cl1 Cl 0.3058(4) 0.17710(6) -0.08371(9) 0.0337(4) Uani 1 1 d . . .
Cl2 Cl -0.0393(4) 0.06305(5) -0.06275(10) 0.0366(4) Uani 1 1 d . . .
Cl3 Cl -0.4411(4) 0.10249(6) -0.26139(9) 0.0377(4) Uani 1 1 d . . .
Cl4 Cl -0.4992(4) 0.10885(6) -0.49947(9) 0.0375(4) Uani 1 1 d . . .
Cl5 Cl -0.9793(4) 0.00093(6) -0.38216(10) 0.0369(4) Uani 1 1 d . . .
N1 N -0.2810(13) 0.10916(18) 0.0974(3) 0.0281(11) Uani 1 1 d . . .
N2 N -0.0543(12) 0.20397(17) 0.0716(3) 0.0255(11) Uani 1 1 d . . .
C1 C -0.3921(17) 0.0615(2) 0.1080(4) 0.0367(16) Uani 1 1 d . . .
H1A H -0.3939 0.0382 0.0646 0.044 Uiso 1 1 calc R . .
C2 C -0.5064(18) 0.0442(3) 0.1808(4) 0.0414(17) Uani 1 1 d . . .
H2A H -0.5846 0.0101 0.1858 0.050 Uiso 1 1 calc R . .
C3 C -0.5035(18) 0.0773(2) 0.2444(4) 0.0401(16) Uani 1 1 d . . .
H3A H -0.5803 0.0662 0.2937 0.048 Uiso 1 1 calc R . .
C4 C -0.3843(15) 0.1286(2) 0.2360(4) 0.0315(15) Uani 1 1 d . . .
C5 C -0.3679(17) 0.1670(3) 0.2996(4) 0.0392(16) Uani 1 1 d . . .
H5A H -0.4360 0.1583 0.3508 0.047 Uiso 1 1 calc R . .
C6 C -0.2562(18) 0.2149(3) 0.2857(4) 0.0386(16) Uani 1 1 d . . .
H6A H -0.2499 0.2392 0.3277 0.046 Uiso 1 1 calc R . .
C7 C -0.1462(16) 0.2303(2) 0.2093(4) 0.0312(14) Uani 1 1 d . . .
C8 C -0.0289(18) 0.2800(2) 0.1916(4) 0.0412(17) Uani 1 1 d . . .
H8A H -0.0140 0.3058 0.2316 0.049 Uiso 1 1 calc R . .
C9 C 0.0632(18) 0.2907(2) 0.1159(4) 0.0388(16) Uani 1 1 d . . .
H9A H 0.1392 0.3239 0.1033 0.047 Uiso 1 1 calc R . .
C10 C 0.0446(16) 0.2521(2) 0.0572(4) 0.0330(15) Uani 1 1 d . . .
H10A H 0.1046 0.2604 0.0051 0.040 Uiso 1 1 calc R . .
C11 C -0.1585(14) 0.1934(2) 0.1469(3) 0.0250(13) Uani 1 1 d . . .
C12 C -0.2770(15) 0.1419(2) 0.1604(3) 0.0248(13) Uani 1 1 d . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.000(5) . ?
Cu1 N1 2.025(5) . ?
Cu1 Cl2 2.2572(16) . ?
Cu1 Cl1 2.2650(16) . ?
Cu1 Cl1 2.7564(19) 1_455 ?
Cu2 Cl3 2.2149(18) 1_655 ?
Cu2 Cl2 2.2477(18) . ?
Cu2 Cl3 2.409(2) . ?
Cu2 Cl1 2.6588(18) . ?
Cu3 Cl3 2.2640(18) . ?
Cu3 Cl4 2.3626(18) . ?
Cu3 Cl5 2.372(2) . ?
Cu3 Cl5 2.3774(19) 1_655 ?
Cu3 Cu4 2.9117(18) . ?
Cu3 Cu4 3.0291(17) 1_655 ?
Cu4 Cl5 2.2468(18) 3_354 ?
Cu4 Cl4 2.2723(19) 1_455 ?
Cu4 Cl4 2.291(2) . ?
Cu4 Cl5 2.730(2) . ?
Cu4 Cu3 3.0291(17) 1_455 ?
Cl1 Cu1 2.7564(19) 1_655 ?
Cl3 Cu2 2.2149(18) 1_455 ?
Cl4 Cu4 2.2723(19) 1_655 ?
Cl5 Cu4 2.2468(18) 3_354 ?
Cl5 Cu3 2.3774(19) 1_455 ?
N1 C1 1.310(7) . ?
N1 C12 1.332(7) . ?
N2 C10 1.317(7) . ?
N2 C11 1.358(7) . ?
C1 C2 1.379(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.346(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(9) . ?
C3 H3A 0.9300 . ?
C4 C12 1.384(7) . ?
C4 C5 1.434(9) . ?
C5 C6 1.326(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.414(8) . ?
C6 H6A 0.9300 . ?
C7 C11 1.393(8) . ?
C7 C8 1.390(8) . ?
C8 C9 1.349(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.379(8) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.419(8) . ?

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
N2 Cu1 N1 81.44(18) . . ?
N2 Cu1 Cl2 169.57(14) . . ?
N1 Cu1 Cl2 92.50(14) . . ?
N2 Cu1 Cl1 92.10(13) . . ?
N1 Cu1 Cl1 162.76(15) . . ?
Cl2 Cu1 Cl1 91.30(6) . . ?
N2 Cu1 Cl1 90.45(14) . 1_455 ?
N1 Cu1 Cl1 99.18(15) . 1_455 ?
Cl2 Cu1 Cl1 98.92(6) . 1_455 ?
Cl1 Cu1 Cl1 96.83(6) . 1_455 ?
Cl3 Cu2 Cl2 144.90(8) 1_655 . ?
Cl3 Cu2 Cl3 109.18(8) 1_655 . ?
Cl2 Cu2 Cl3 101.81(7) . . ?
Cl3 Cu2 Cl1 97.96(6) 1_655 . ?
Cl2 Cu2 Cl1 82.00(6) . . ?
Cl3 Cu2 Cl1 116.67(6) . . ?
Cl3 Cu3 Cl4 114.94(7) . . ?
Cl3 Cu3 Cl5 108.24(7) . . ?
Cl4 Cu3 Cl5 111.40(7) . . ?
Cl3 Cu3 Cl5 109.61(8) . 1_655 ?
Cl4 Cu3 Cl5 107.11(7) . 1_655 ?
Cl5 Cu3 Cl5 105.09(7) . 1_655 ?
Cl3 Cu3 Cu4 130.65(6) . . ?
Cl4 Cu3 Cu4 50.18(5) . . ?
Cl5 Cu3 Cu4 61.22(5) . . ?
Cl5 Cu3 Cu4 119.73(6) 1_655 . ?
Cl3 Cu3 Cu4 130.13(6) . 1_655 ?
Cl4 Cu3 Cu4 47.91(5) . 1_655 ?
Cl5 Cu3 Cu4 121.63(6) . 1_655 ?
Cl5 Cu3 Cu4 59.20(5) 1_655 1_655 ?
Cu4 Cu3 Cu4 78.75(4) . 1_655 ?
Cl5 Cu4 Cl4 121.93(8) 3_354 1_455 ?
Cl5 Cu4 Cl4 116.47(7) 3_354 . ?
Cl4 Cu4 Cl4 111.40(8) 1_455 . ?
Cl5 Cu4 Cl5 101.33(6) 3_354 . ?
Cl4 Cu4 Cl5 98.92(7) 1_455 . ?
Cl4 Cu4 Cl5 101.96(7) . . ?
Cl5 Cu4 Cu3 120.63(6) 3_354 . ?
Cl4 Cu4 Cu3 113.94(6) 1_455 . ?
Cl4 Cu4 Cu3 52.38(5) . . ?
Cl5 Cu4 Cu3 49.59(5) . . ?
Cl5 Cu4 Cu3 123.32(6) 3_354 1_455 ?
Cl4 Cu4 Cu3 50.50(5) 1_455 1_455 ?
Cl4 Cu4 Cu3 116.32(6) . 1_455 ?
Cl5 Cu4 Cu3 48.42(4) . 1_455 ?
Cu3 Cu4 Cu3 78.75(4) . 1_455 ?
Cu1 Cl1 Cu2 84.16(5) . . ?
Cu1 Cl1 Cu1 96.83(6) . 1_655 ?
Cu2 Cl1 Cu1 101.38(6) . 1_655 ?
Cu2 Cl2 Cu1 94.67(6) . . ?
Cu2 Cl3 Cu3 119.37(8) 1_455 . ?
Cu2 Cl3 Cu2 109.18(8) 1_455 . ?
Cu3 Cl3 Cu2 115.34(7) . . ?
Cu4 Cl4 Cu4 111.40(8) 1_655 . ?
Cu4 Cl4 Cu3 81.59(7) 1_655 . ?
Cu4 Cl4 Cu3 77.44(7) . . ?
Cu4 Cl5 Cu3 113.53(7) 3_354 . ?
Cu4 Cl5 Cu3 118.31(8) 3_354 1_455 ?
Cu3 Cl5 Cu3 105.09(7) . 1_455 ?
Cu4 Cl5 Cu4 78.67(6) 3_354 . ?
Cu3 Cl5 Cu4 69.20(6) . . ?
Cu3 Cl5 Cu4 72.38(6) 1_455 . ?
C1 N1 C12 117.9(5) . . ?
C1 N1 Cu1 129.4(4) . . ?
C12 N1 Cu1 112.6(4) . . ?
C10 N2 C11 117.4(5) . . ?
C10 N2 Cu1 130.2(4) . . ?
C11 N2 Cu1 112.4(3) . . ?
N1 C1 C2 122.9(6) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C12 C4 C3 116.3(6) . . ?
C12 C4 C5 119.1(5) . . ?
C3 C4 C5 124.5(6) . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 122.4(6) . . ?
C5 C6 H6A 118.8 . . ?
C7 C6 H6A 118.8 . . ?
C11 C7 C8 117.3(5) . . ?
C11 C7 C6 118.1(6) . . ?
C8 C7 C6 124.6(6) . . ?
C9 C8 C7 119.5(6) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 123.0(5) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
N2 C11 C7 122.8(5) . . ?
N2 C11 C12 116.7(5) . . ?
C7 C11 C12 120.5(5) . . ?
N1 C12 C4 123.9(5) . . ?
N1 C12 C11 116.6(5) . . ?
C4 C12 C11 119.5(5) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl3 Cu3 Cu4 Cl5 -168.16(8) . . . 3_354 ?
Cl4 Cu3 Cu4 Cl5 101.40(9) . . . 3_354 ?
Cl5 Cu3 Cu4 Cl5 -78.22(8) . . . 3_354 ?
Cl5 Cu3 Cu4 Cl5 13.40(12) 1_655 . . 3_354 ?
Cu4 Cu3 Cu4 Cl5 57.78(8) 1_655 . . 3_354 ?
Cl3 Cu3 Cu4 Cl4 -8.87(11) . . . 1_455 ?
Cl4 Cu3 Cu4 Cl4 -99.32(9) . . . 1_455 ?
Cl5 Cu3 Cu4 Cl4 81.06(8) . . . 1_455 ?
Cl5 Cu3 Cu4 Cl4 172.69(7) 1_655 . . 1_455 ?
Cu4 Cu3 Cu4 Cl4 -142.93(5) 1_655 . . 1_455 ?
Cl3 Cu3 Cu4 Cl4 90.44(9) . . . . ?
Cl5 Cu3 Cu4 Cl4 -179.62(8) . . . . ?
Cl5 Cu3 Cu4 Cl4 -87.99(8) 1_655 . . . ?
Cu4 Cu3 Cu4 Cl4 -43.62(6) 1_655 . . . ?
Cl3 Cu3 Cu4 Cl5 -89.94(9) . . . . ?
Cl4 Cu3 Cu4 Cl5 179.62(8) . . . . ?
Cl5 Cu3 Cu4 Cl5 91.63(8) 1_655 . . . ?
Cu4 Cu3 Cu4 Cl5 136.00(5) 1_655 . . . ?
Cl3 Cu3 Cu4 Cu3 -45.94(9) . . . 1_455 ?
Cl4 Cu3 Cu4 Cu3 -136.39(6) . . . 1_455 ?
Cl5 Cu3 Cu4 Cu3 44.00(5) . . . 1_455 ?
Cl5 Cu3 Cu4 Cu3 135.62(5) 1_655 . . 1_455 ?
Cu4 Cu3 Cu4 Cu3 180.0 1_655 . . 1_455 ?
N2 Cu1 Cl1 Cu2 -169.91(14) . . . . ?
N1 Cu1 Cl1 Cu2 122.7(5) . . . . ?
Cl2 Cu1 Cl1 Cu2 19.95(6) . . . . ?
Cl1 Cu1 Cl1 Cu2 -79.20(6) 1_455 . . . ?
N2 Cu1 Cl1 Cu1 89.29(14) . . . 1_655 ?
N1 Cu1 Cl1 Cu1 21.9(5) . . . 1_655 ?
Cl2 Cu1 Cl1 Cu1 -80.85(6) . . . 1_655 ?
Cl1 Cu1 Cl1 Cu1 180.0 1_455 . . 1_655 ?
Cl3 Cu2 Cl1 Cu1 -164.79(7) 1_655 . . . ?
Cl2 Cu2 Cl1 Cu1 -20.24(6) . . . . ?
Cl3 Cu2 Cl1 Cu1 79.01(7) . . . . ?
Cl3 Cu2 Cl1 Cu1 -68.97(7) 1_655 . . 1_655 ?
Cl2 Cu2 Cl1 Cu1 75.58(6) . . . 1_655 ?
Cl3 Cu2 Cl1 Cu1 174.82(5) . . . 1_655 ?
Cl3 Cu2 Cl2 Cu1 112.75(12) 1_655 . . . ?
Cl3 Cu2 Cl2 Cu1 -95.43(7) . . . . ?
Cl1 Cu2 Cl2 Cu1 20.27(6) . . . . ?
N2 Cu1 Cl2 Cu2 -132.8(8) . . . . ?
N1 Cu1 Cl2 Cu2 173.06(15) . . . . ?
Cl1 Cu1 Cl2 Cu2 -23.76(7) . . . . ?
Cl1 Cu1 Cl2 Cu2 73.36(7) 1_455 . . . ?
Cl4 Cu3 Cl3 Cu2 117.31(9) . . . 1_455 ?
Cl5 Cu3 Cl3 Cu2 -7.92(11) . . . 1_455 ?
Cl5 Cu3 Cl3 Cu2 -122.02(9) 1_655 . . 1_455 ?
Cu4 Cu3 Cl3 Cu2 59.42(12) . . . 1_455 ?
Cu4 Cu3 Cl3 Cu2 172.22(6) 1_655 . . 1_455 ?
Cl4 Cu3 Cl3 Cu2 -109.55(8) . . . . ?
Cl5 Cu3 Cl3 Cu2 125.22(8) . . . . ?
Cl5 Cu3 Cl3 Cu2 11.11(10) 1_655 . . . ?
Cu4 Cu3 Cl3 Cu2 -167.44(6) . . . . ?
Cu4 Cu3 Cl3 Cu2 -54.64(11) 1_655 . . . ?
Cl3 Cu2 Cl3 Cu2 180.0 1_655 . . 1_455 ?
Cl2 Cu2 Cl3 Cu2 16.71(9) . . . 1_455 ?
Cl1 Cu2 Cl3 Cu2 -70.19(9) . . . 1_455 ?
Cl3 Cu2 Cl3 Cu3 42.32(12) 1_655 . . . ?
Cl2 Cu2 Cl3 Cu3 -120.97(8) . . . . ?
Cl1 Cu2 Cl3 Cu3 152.13(7) . . . . ?
Cl5 Cu4 Cl4 Cu4 -33.93(13) 3_354 . . 1_655 ?
Cl4 Cu4 Cl4 Cu4 180.0 1_455 . . 1_655 ?
Cl5 Cu4 Cl4 Cu4 75.33(9) . . . 1_655 ?
Cu3 Cu4 Cl4 Cu4 75.63(8) . . . 1_655 ?
Cu3 Cu4 Cl4 Cu4 124.64(6) 1_455 . . 1_655 ?
Cl5 Cu4 Cl4 Cu3 -109.56(8) 3_354 . . . ?
Cl4 Cu4 Cl4 Cu3 104.37(8) 1_455 . . . ?
Cl5 Cu4 Cl4 Cu3 -0.30(6) . . . . ?
Cu3 Cu4 Cl4 Cu3 49.01(6) 1_455 . . . ?
Cl3 Cu3 Cl4 Cu4 122.53(8) . . . 1_655 ?
Cl5 Cu3 Cl4 Cu4 -113.90(7) . . . 1_655 ?
Cl5 Cu3 Cl4 Cu4 0.51(8) 1_655 . . 1_655 ?
Cu4 Cu3 Cl4 Cu4 -114.26(7) . . . 1_655 ?
Cl3 Cu3 Cl4 Cu4 -123.21(7) . . . . ?
Cl5 Cu3 Cl4 Cu4 0.36(7) . . . . ?
Cl5 Cu3 Cl4 Cu4 114.77(7) 1_655 . . . ?
Cu4 Cu3 Cl4 Cu4 114.26(7) 1_655 . . . ?
Cl3 Cu3 Cl5 Cu4 -166.27(8) . . . 3_354 ?
Cl4 Cu3 Cl5 Cu4 66.43(10) . . . 3_354 ?
Cl5 Cu3 Cl5 Cu4 -49.22(12) 1_655 . . 3_354 ?
Cu4 Cu3 Cl5 Cu4 66.75(8) . . . 3_354 ?
Cu4 Cu3 Cl5 Cu4 13.60(12) 1_655 . . 3_354 ?
Cl3 Cu3 Cl5 Cu3 62.95(9) . . . 1_455 ?
Cl4 Cu3 Cl5 Cu3 -64.35(9) . . . 1_455 ?
Cl5 Cu3 Cl5 Cu3 180.0 1_655 . . 1_455 ?
Cu4 Cu3 Cl5 Cu3 -64.03(6) . . . 1_455 ?
Cu4 Cu3 Cl5 Cu3 -117.18(6) 1_655 . . 1_455 ?
Cl3 Cu3 Cl5 Cu4 126.98(7) . . . . ?
Cl4 Cu3 Cl5 Cu4 -0.31(6) . . . . ?
Cl5 Cu3 Cl5 Cu4 -115.97(6) 1_655 . . . ?
Cu4 Cu3 Cl5 Cu4 -53.15(6) 1_655 . . . ?
Cl5 Cu4 Cl5 Cu4 0.0 3_354 . . 3_354 ?
Cl4 Cu4 Cl5 Cu4 125.27(8) 1_455 . . 3_354 ?
Cl4 Cu4 Cl5 Cu4 -120.47(7) . . . 3_354 ?
Cu3 Cu4 Cl5 Cu4 -120.78(7) . . . 3_354 ?
Cu3 Cu4 Cl5 Cu4 124.83(8) 1_455 . . 3_354 ?
Cl5 Cu4 Cl5 Cu3 120.78(7) 3_354 . . . ?
Cl4 Cu4 Cl5 Cu3 -113.95(7) 1_455 . . . ?
Cl4 Cu4 Cl5 Cu3 0.31(6) . . . . ?
Cu3 Cu4 Cl5 Cu3 -114.39(7) 1_455 . . . ?
Cl5 Cu4 Cl5 Cu3 -124.83(8) 3_354 . . 1_455 ?
Cl4 Cu4 Cl5 Cu3 0.44(7) 1_455 . . 1_455 ?
Cl4 Cu4 Cl5 Cu3 114.70(7) . . . 1_455 ?
Cu3 Cu4 Cl5 Cu3 114.39(7) . . . 1_455 ?
N2 Cu1 N1 C1 179.9(6) . . . . ?
Cl2 Cu1 N1 C1 -8.6(5) . . . . ?
Cl1 Cu1 N1 C1 -111.2(6) . . . . ?
Cl1 Cu1 N1 C1 90.8(5) 1_455 . . . ?
N2 Cu1 N1 C12 -4.8(4) . . . . ?
Cl2 Cu1 N1 C12 166.7(4) . . . . ?
Cl1 Cu1 N1 C12 64.2(7) . . . . ?
Cl1 Cu1 N1 C12 -93.8(4) 1_455 . . . ?
N1 Cu1 N2 C10 -176.6(6) . . . . ?
Cl2 Cu1 N2 C10 128.5(7) . . . . ?
Cl1 Cu1 N2 C10 19.5(5) . . . . ?
Cl1 Cu1 N2 C10 -77.3(5) 1_455 . . . ?
N1 Cu1 N2 C11 4.1(4) . . . . ?
Cl2 Cu1 N2 C11 -50.9(10) . . . . ?
Cl1 Cu1 N2 C11 -159.9(4) . . . . ?
Cl1 Cu1 N2 C11 103.3(4) 1_455 . . . ?
C12 N1 C1 C2 0.6(9) . . . . ?
Cu1 N1 C1 C2 175.7(5) . . . . ?
N1 C1 C2 C3 -0.4(10) . . . . ?
C1 C2 C3 C4 -0.1(10) . . . . ?
C2 C3 C4 C12 0.4(9) . . . . ?
C2 C3 C4 C5 -179.7(6) . . . . ?
C12 C4 C5 C6 1.0(9) . . . . ?
C3 C4 C5 C6 -179.0(7) . . . . ?
C4 C5 C6 C7 -0.6(10) . . . . ?
C5 C6 C7 C11 0.2(10) . . . . ?
C5 C6 C7 C8 179.6(7) . . . . ?
C11 C7 C8 C9 0.7(10) . . . . ?
C6 C7 C8 C9 -178.7(7) . . . . ?
C7 C8 C9 C10 -0.8(10) . . . . ?
C11 N2 C10 C9 3.4(9) . . . . ?
Cu1 N2 C10 C9 -176.0(5) . . . . ?
C8 C9 C10 N2 -1.3(10) . . . . ?
C10 N2 C11 C7 -3.5(8) . . . . ?
Cu1 N2 C11 C7 176.0(4) . . . . ?
C10 N2 C11 C12 177.7(5) . . . . ?
Cu1 N2 C11 C12 -2.9(6) . . . . ?
C8 C7 C11 N2 1.5(9) . . . . ?
C6 C7 C11 N2 -179.1(5) . . . . ?
C8 C7 C11 C12 -179.7(6) . . . . ?
C6 C7 C11 C12 -0.3(8) . . . . ?
C1 N1 C12 C4 -0.2(9) . . . . ?
Cu1 N1 C12 C4 -176.2(5) . . . . ?
C1 N1 C12 C11 -179.5(5) . . . . ?
Cu1 N1 C12 C11 4.6(6) . . . . ?
C3 C4 C12 N1 -0.2(9) . . . . ?
C5 C4 C12 N1 179.8(6) . . . . ?
C3 C4 C12 C11 179.0(5) . . . . ?
C5 C4 C12 C11 -1.0(8) . . . . ?
N2 C11 C12 N1 -1.2(8) . . . . ?
C7 C11 C12 N1 179.9(5) . . . . ?
N2 C11 C12 C4 179.5(5) . . . . ?
C7 C11 C12 C4 0.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.136


