_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

_cell_length_a                   13.1050(3)
_cell_length_b                   10.5140(2)
_cell_length_c                   18.7530(5)
_cell_angle_beta                 103.183(1)
_cell_volume                     2515.81(10)
_cell_formula_units_Z            2

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       CCD

_refine_ls_number_reflns         5766
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_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 1.02717(5) 0.09788(6) 0.05314(3) 0.02957(16) Uani 1 1 d . . .
Cu2 Cu 0.77566(5) 0.05713(7) -0.01198(4) 0.04076(19) Uani 1 1 d . . .
Cu3 Cu 0.89684(5) -0.14519(6) 0.09492(3) 0.03334(17) Uani 1 1 d . . .
S1 S 0.87084(12) 0.12446(13) 0.14845(9) 0.0450(4) Uani 1 1 d . . .
S2 S 0.75995(10) -0.22091(13) -0.06180(8) 0.0369(3) Uani 1 1 d . . .
S3 S 1.12020(10) -0.26038(12) 0.11033(7) 0.0357(3) Uani 1 1 d . . .
O1 O 0.9122(3) -0.0219(3) 0.02179(18) 0.0298(7) Uani 1 1 d . . .
O2 O 0.9742(3) 0.1592(4) 0.1357(2) 0.0457(9) Uani 1 1 d . . .
O3 O 0.7905(4) 0.1513(5) 0.0804(3) 0.0660(14) Uani 1 1 d . . .
O4 O 0.8726(5) -0.0144(4) 0.1637(3) 0.0785(19) Uani 1 1 d . . .
O5 O 0.8504(4) 0.1962(4) 0.2097(3) 0.0631(13) Uani 1 1 d . . .
O6 O 0.8570(3) -0.2172(4) -0.0908(2) 0.0407(9) Uani 1 1 d . . .
O7 O 0.7091(3) -0.0946(4) -0.0717(3) 0.0489(10) Uani 1 1 d . . .
O8 O 0.7886(3) -0.2512(4) 0.0171(2) 0.0420(9) Uani 1 1 d . . .
O9 O 0.6907(3) -0.3201(4) -0.1006(2) 0.0469(10) Uani 1 1 d . . .
O10 O 1.0141(3) -0.2535(4) 0.0621(2) 0.0455(9) Uani 1 1 d . . .
O11 O 1.1809(3) -0.1452(4) 0.1028(2) 0.0464(9) Uani 1 1 d . . .
O12 O 1.1745(3) -0.3745(4) 0.0931(2) 0.0493(10) Uani 1 1 d . . .
O13 O 1.1117(4) -0.2697(4) 0.1881(2) 0.0504(10) Uani 1 1 d . . .
O14 O 0.6312(4) 0.1274(5) -0.0398(3) 0.0623(13) Uani 1 1 d . . .
O15 O 0.8730(3) -0.2735(4) 0.1661(2) 0.0459(10) Uani 1 1 d . . .
N1 N 0.5168(4) 0.2783(6) -0.0875(3) 0.0572(15) Uani 1 1 d . . .
N2 N 0.9071(4) -0.3472(6) 0.2829(3) 0.0534(13) Uani 1 1 d . . .
N3 N 0.8508(5) -0.5034(5) 0.0372(3) 0.0579(14) Uani 1 1 d . . .
H3E H 0.8504 -0.5451 -0.0060 0.070 Uiso 1 1 calc R . .
H3D H 0.8547 -0.4176 0.0285 0.070 Uiso 1 1 calc R . .
N4 N 0.7436(5) -0.4133(5) -0.2299(3) 0.0558(14) Uani 1 1 d . . .
H4A H 0.7478 -0.4014 -0.1807 0.067 Uiso 1 1 calc R . .
H4B H 0.7094 -0.3440 -0.2542 0.067 Uiso 1 1 calc R . .
C1 C 0.6095(5) 0.2284(7) -0.0701(3) 0.0496(15) Uani 1 1 d . . .
H1 H 0.6652 0.2753 -0.0821 0.059 Uiso 1 1 calc R . .
C2 C 0.4248(6) 0.2145(9) -0.0736(6) 0.082(3) Uani 1 1 d . . .
H2A H 0.4444 0.1298 -0.0533 0.123 Uiso 1 1 calc R . .
H2B H 0.3718 0.2064 -0.1196 0.123 Uiso 1 1 calc R . .
H2C H 0.3961 0.2644 -0.0386 0.123 Uiso 1 1 calc R . .
C3 C 0.5028(7) 0.4109(9) -0.1177(5) 0.086(3) Uani 1 1 d . . .
H3A H 0.5712 0.4462 -0.1199 0.129 Uiso 1 1 calc R . .
H3B H 0.4708 0.4641 -0.0858 0.129 Uiso 1 1 calc R . .
H3C H 0.4572 0.4090 -0.1670 0.129 Uiso 1 1 calc R . .
C4 C 0.9109(5) -0.2602(6) 0.2333(3) 0.0485(14) Uani 1 1 d . . .
H4 H 0.9448 -0.1821 0.2494 0.058 Uiso 1 1 calc R . .
C5 C 0.9531(6) -0.3242(7) 0.3602(3) 0.077(3) Uani 1 1 d . . .
H5A H 0.9878 -0.2411 0.3659 0.116 Uiso 1 1 calc R . .
H5B H 1.0046 -0.3908 0.3789 0.116 Uiso 1 1 calc R . .
H5C H 0.8978 -0.3254 0.3877 0.116 Uiso 1 1 calc R . .
C6 C 0.8517(7) -0.4676(6) 0.2637(3) 0.074(2) Uani 1 1 d R . .
H6A H 0.7973 -0.4566 0.2187 0.110 Uiso 1 1 calc R . .
H6B H 0.8193 -0.4939 0.3036 0.110 Uiso 1 1 calc R . .
H6C H 0.9015 -0.5329 0.2560 0.110 Uiso 1 1 calc R . .
C7 C 0.7496(6) -0.5300(8) 0.0585(5) 0.068(2) Uani 1 1 d . . .
H7A H 0.7456 -0.6206 0.0697 0.102 Uiso 1 1 calc R . .
H7B H 0.6909 -0.5071 0.0180 0.102 Uiso 1 1 calc R . .
H7C H 0.7461 -0.4796 0.1019 0.102 Uiso 1 1 calc R . .
C8 C 0.9433(5) -0.5408(6) 0.0909(4) 0.0544(16) Uani 1 1 d . . .
H8A H 0.9555 -0.4807 0.1319 0.082 Uiso 1 1 calc R . .
H8B H 1.0039 -0.5407 0.0684 0.082 Uiso 1 1 calc R . .
H8C H 0.9333 -0.6264 0.1088 0.082 Uiso 1 1 calc R . .
C9 C 0.6808(6) -0.5268(6) -0.2537(4) 0.0540(16) Uani 1 1 d . . .
H9A H 0.7125 -0.6000 -0.2246 0.081 Uiso 1 1 calc R . .
H9B H 0.6781 -0.5428 -0.3056 0.081 Uiso 1 1 calc R . .
H9C H 0.6095 -0.5138 -0.2469 0.081 Uiso 1 1 calc R . .
C10 C 0.8502(6) -0.4171(7) -0.2421(4) 0.0578(17) Uani 1 1 d . . .
H10A H 0.8469 -0.4273 -0.2945 0.087 Uiso 1 1 calc R . .
H10B H 0.8884 -0.4890 -0.2151 0.087 Uiso 1 1 calc R . .
H10C H 0.8866 -0.3377 -0.2247 0.087 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0256(3) 0.0297(3) 0.0341(3) 0.0024(2) 0.0081(2) 0.0016(2)
Cu2 0.0293(3) 0.0405(4) 0.0535(4) 0.0091(3) 0.0117(3) 0.0119(3)
Cu3 0.0373(3) 0.0274(3) 0.0372(3) 0.0040(2) 0.0124(3) 0.0023(2)
S1 0.0500(8) 0.0308(6) 0.0641(9) -0.0043(6) 0.0339(7) 0.0018(6)
S2 0.0288(6) 0.0371(7) 0.0443(7) 0.0016(5) 0.0074(5) -0.0035(5)
S3 0.0322(7) 0.0338(6) 0.0405(7) -0.0045(5) 0.0070(5) 0.0024(5)
O1 0.0240(16) 0.0283(16) 0.0382(18) 0.0056(13) 0.0093(13) 0.0041(13)
O2 0.042(2) 0.051(2) 0.047(2) -0.0084(18) 0.0156(18) -0.0032(18)
O3 0.037(2) 0.057(3) 0.100(4) -0.032(3) 0.006(2) 0.014(2)
O4 0.147(6) 0.035(2) 0.081(3) 0.002(2) 0.084(4) 0.003(3)
O5 0.079(3) 0.044(2) 0.085(3) -0.017(2) 0.056(3) -0.003(2)
O6 0.034(2) 0.050(2) 0.039(2) -0.0051(16) 0.0101(16) -0.0079(17)
O7 0.031(2) 0.040(2) 0.069(3) 0.0011(19) -0.0031(18) 0.0017(17)
O8 0.044(2) 0.0360(19) 0.048(2) 0.0050(16) 0.0131(17) -0.0057(16)
O9 0.036(2) 0.044(2) 0.059(3) -0.0047(19) 0.0077(18) -0.0078(17)
O10 0.040(2) 0.044(2) 0.050(2) -0.0008(18) 0.0051(18) 0.0089(17)
O11 0.046(2) 0.044(2) 0.048(2) 0.0019(17) 0.0084(18) -0.0029(18)
O12 0.041(2) 0.044(2) 0.061(3) -0.0010(19) 0.0082(19) 0.0129(18)
O13 0.051(3) 0.052(2) 0.047(2) -0.0006(19) 0.0081(19) -0.001(2)
O14 0.046(3) 0.056(3) 0.089(4) 0.017(3) 0.024(2) 0.016(2)
O15 0.058(3) 0.039(2) 0.042(2) 0.0072(17) 0.0148(19) -0.0011(18)
N1 0.037(3) 0.084(4) 0.053(3) 0.011(3) 0.016(2) 0.023(3)
N2 0.043(3) 0.068(4) 0.051(3) 0.019(3) 0.015(2) 0.009(3)
N3 0.072(4) 0.043(3) 0.056(3) -0.005(2) 0.010(3) 0.008(3)
N4 0.064(4) 0.055(3) 0.045(3) 0.004(2) 0.005(2) -0.003(3)
C1 0.037(3) 0.064(4) 0.048(3) 0.003(3) 0.012(3) 0.015(3)
C2 0.047(4) 0.077(5) 0.123(8) -0.010(5) 0.023(4) 0.006(4)
C3 0.063(5) 0.103(7) 0.098(6) 0.040(6) 0.027(5) 0.023(5)
C4 0.046(3) 0.056(4) 0.047(4) 0.009(3) 0.017(3) 0.001(3)
C5 0.047(4) 0.130(8) 0.050(4) 0.025(4) 0.002(3) -0.012(4)
C6 0.104(7) 0.050(4) 0.074(5) 0.022(4) 0.036(5) 0.007(4)
C7 0.057(4) 0.064(4) 0.078(5) 0.001(4) 0.006(4) 0.010(4)
C8 0.050(4) 0.044(3) 0.068(4) 0.001(3) 0.011(3) 0.004(3)
C9 0.057(4) 0.048(3) 0.049(4) 0.010(3) -0.005(3) -0.007(3)
C10 0.052(4) 0.062(4) 0.054(4) 0.009(3) 0.002(3) 0.000(3)