data_MOF1
_audit_creation_method 'SHELXL-97'
_audit_creation_date	2019-06-21
_audit_update_record	2019-06-21
_chemical_formula_sum	'C25 H35 Cu N3 O15 S'
_chemical_formula_weight	713.160
_refine_ls_R_factor_all	0.106
_cell_length_a	11.944(4)
_cell_length_b	12.209(5)
_cell_length_c	12.690(5)
_cell_angle_alpha	108.719(8)
_cell_angle_beta	99.862(8)
_cell_angle_gamma	107.399(8)
_cell_volume	1597.6(10)
_cell_formula_units_Z	2
_symmetry_int_tables_number	2
_symmetry_space_group_name_H-M	'P -1'
_symmetry_space_group_name_Hall	'-P_1'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cu	?	1.200
S	?	1.200
O	?	1.200
N	?	1.200
C	?	1.200
H	?	1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Cu1 Cu  1.0000  0.5000  0.5000  1.000 1 g ? d Uani  0.0512(3)
Cu2 Cu  0.0000  0.0000  0.0000  1.000 1 a ? d Uani  0.0388(2)
S1 S  0.4295(1)  0.3250(1)  0.4962(1)  1.000 2 i ? d Uani  0.0545(3)
O1 O  0.9694(3)  0.6403(3)  0.4801(3)  1.000 2 i ? d Uani  0.0507(7)
O2 O  1.0977(4)  0.8074(4)  0.6397(3)  1.000 2 i ? d Uani  0.0805(13)
O3 O  0.9394(4)  1.1554(3)  0.7509(3)  1.000 2 i ? d Uani  0.0721(11)
O4 O  0.7756(6)  1.1372(5)  0.6280(4)  1.000 2 i ? d Uani  0.121(2)
O5 O  0.3520(3)  0.2144(3)  0.0198(3)  1.000 2 i ? d Uani  0.0638(9)
O6 O  0.2301(3)  0.3186(3)  0.0423(3)  1.000 2 i ? d Uani  0.0602(9)
N1 N  0.8185(3)  0.4193(3)  0.4778(3)  1.000 2 i ? d Uani  0.0450(8)
N2 N  0.1401(3)  0.1069(3)  0.1455(3)  1.000 2 i ? d Uani  0.0392(7)
N3 N  0.8010(3)  0.8431(3)  0.3731(2)  1.000 2 i ? d Uani  0.0389(7)
C1 C  0.7816(4)  0.3726(4)  0.5533(4)  1.000 2 i ? d Uani  0.0488(10)
H1 H  0.8395  0.3647  0.6065  1.000 2 i ? calc Uiso  0.05900
C2 C  0.6615(4)  0.3353(4)  0.5558(4)  1.000 2 i ? d Uani  0.0495(10)
H2 H  0.6388  0.3037  0.6099  1.000 2 i ? calc Uiso  0.05900
C3 C  0.5756(4)  0.3461(4)  0.4757(3)  1.000 2 i ? d Uani  0.0423(9)
C4 C  0.6112(4)  0.3855(4)  0.3927(3)  1.000 2 i ? d Uani  0.0464(9)
H4 H  0.5538  0.3879  0.3347  1.000 2 i ? calc Uiso  0.05600
C5 C  0.7319(4)  0.4213(4)  0.3962(4)  1.000 2 i ? d Uani  0.0444(9)
H5 H  0.7553  0.4482  0.3397  1.000 2 i ? calc Uiso  0.05300
C6 C  0.3265(3)  0.2474(3)  0.3533(3)  1.000 2 i ? d Uani  0.0388(8)
C7 C  0.3287(4)  0.1409(4)  0.2744(3)  1.000 2 i ? d Uani  0.0478(9)
H7 H  0.3931  0.1148  0.2899  1.000 2 i ? calc Uiso  0.05700
C8 C  0.2341(4)  0.0734(4)  0.1721(3)  1.000 2 i ? d Uani  0.0436(9)
H8 H  0.2359  0.0012  0.1191  1.000 2 i ? calc Uiso  0.05200
C9 C  0.1413(4)  0.2136(3)  0.2228(3)  1.000 2 i ? d Uani  0.0398(8)
H9 H  0.0775  0.2396  0.2048  1.000 2 i ? calc Uiso  0.04800
C10 C  0.2316(4)  0.2850(3)  0.3259(3)  1.000 2 i ? d Uani  0.0426(9)
H10 H  0.2291  0.3579  0.3770  1.000 2 i ? calc Uiso  0.05100
C11 C  1.0105(4)  0.7515(4)  0.5509(4)  1.000 2 i ? d Uani  0.0457(9)
C12 C  0.9376(4)  0.8247(3)  0.5178(3)  1.000 2 i ? d Uani  0.0388(8)
C13 C  0.8687(4)  0.7818(3)  0.4046(3)  1.000 2 i ? d Uani  0.0389(8)
H13 H  0.8685  0.7101  0.3491  1.000 2 i ? calc Uiso  0.04700
C14 C  0.7940(4)  0.9422(3)  0.4517(3)  1.000 2 i ? d Uani  0.0408(9)
H14 H  0.7427  0.9801  0.4292  1.000 2 i ? calc Uiso  0.04900
C15 C  0.8635(4)  0.9886(3)  0.5671(3)  1.000 2 i ? d Uani  0.0398(9)
C16 C  0.9369(4)  0.9315(3)  0.5996(3)  1.000 2 i ? d Uani  0.0386(8)
H16 H  0.9862  0.9640  0.6761  1.000 2 i ? calc Uiso  0.04600
C17 C  0.8601(5)  1.1046(4)  0.6560(3)  1.000 2 i ? d Uani  0.0551(12)
C18 C  0.7333(4)  0.7969(3)  0.2466(3)  1.000 2 i ? d Uani  0.0479(11)
H18A H  0.7907  0.7937  0.2012  1.000 2 i ? calc Uiso  0.05700
H18B H  0.6966  0.8547  0.2351  1.000 2 i ? calc Uiso  0.05700
C19 C  0.6338(4)  0.6681(3)  0.2045(3)  1.000 2 i ? d Uani  0.0415(9)
C20 C  0.6541(4)  0.5623(4)  0.1513(3)  1.000 2 i ? d Uani  0.0457(9)
H20 H  0.7316  0.5677  0.1443  1.000 2 i ? calc Uiso  0.05500
C21 C  0.5576(4)  0.4458(4)  0.1074(3)  1.000 2 i ? d Uani  0.0453(9)
H21 H  0.5714  0.3737  0.0714  1.000 2 i ? calc Uiso  0.05400
C22 C  0.4422(4)  0.4367(3)  0.1167(3)  1.000 2 i ? d Uani  0.0425(9)
C23 C  0.4253(4)  0.5432(4)  0.1742(4)  1.000 2 i ? d Uani  0.0556(11)
H23 H  0.3487  0.5376  0.1840  1.000 2 i ? calc Uiso  0.06700
C24 C  0.5199(5)  0.6592(4)  0.2182(4)  1.000 2 i ? d Uani  0.0533(11)
H24 H  0.5066  0.7309  0.2568  1.000 2 i ? calc Uiso  0.06400
C25 C  0.3336(5)  0.3119(4)  0.0563(3)  1.000 2 i ? d Uani  0.0492(11)
O1W O  0.9663(4)  0.4141(4)  0.2864(4)  1.000 2 i ? d Uani  0.0830(12)
H1W1 H  1.0172  0.3813  0.2675  1.000 2 i ? d Uiso  0.10000
H2W1 H  0.9043  0.3574  0.2867  1.000 2 i ? d Uiso  0.10000
O2W O -0.1492(3)  0.0122(3)  0.1043(3)  1.000 2 i ? d Uani  0.0671(10)
H1W2 H -0.1262  0.0009  0.1658  1.000 2 i ? d Uiso  0.08100
H2W2 H -0.2007 -0.0575  0.0528  1.000 2 i ? d Uiso  0.08100
O3W O -0.0096(3) -0.1520(3)  0.0307(2)  1.000 2 i ? d Uani  0.0478(7)
H1W3 H  0.0093 -0.1662  0.0913  1.000 2 i ? d Uiso  0.05700
H2W3 H -0.0505 -0.2221 -0.0260  1.000 2 i ? d Uiso  0.05700
O4W O  1.3628(8)  0.9239(9)  0.7142(8)  1.000 2 i ? d Uani  0.187(4)
H1W4 H  1.3976  0.9755  0.6869  1.000 2 i ? d Uiso  0.22400
H2W4 H  1.3144  0.8570  0.6570  1.000 2 i ? d Uiso  0.22400
O5W O  0.7351(11)  1.2355(8)  0.8610(9)  1.000 2 i ? d Uani  0.194(4)
H1W5 H  0.6747  1.2153  0.8027  1.000 2 i ? d Uiso  0.23300
H2W5 H  0.7502  1.1705  0.8555  1.000 2 i ? d Uiso  0.23300
O6W O  1.0187(8)  1.4154(5)  0.8165(5)  1.000 2 i ? d Uani  0.163(4)
H1W6 H  1.0582  1.4523  0.7799  1.000 2 i ? d Uiso  0.19600
H2W6 H  0.9878  1.3375  0.7743  1.000 2 i ? d Uiso  0.19600
O7W O  0.1393(8)  0.4984(6)  0.0430(6)  1.000 2 i ? d Uani  0.146(3)
H1W7 H  0.2061  0.4918  0.0333  1.000 2 i ? d Uiso  0.17500
H2W7 H  0.1300  0.5547  0.0209  1.000 2 i ? d Uiso  0.17500
O8W O  0.7720(7)  0.2133(6)  0.0903(7)  1.000 2 i ? d Uani  0.145(3)
H1W8 H  0.7003  0.1953  0.0484  1.000 2 i ? d Uiso  0.17400
H2W8 H  0.7892  0.1484  0.0682  1.000 2 i ? d Uiso  0.17400
O9W O  0.5298(6)  0.1197(6)  0.0814(6)  1.000 2 i ? d Uani  0.131(2)
H1W9 H  0.4792  0.1511  0.1042  1.000 2 i ? d Uiso  0.15700
H2W9 H  0.5323  0.0674  0.1118  1.000 2 i ? d Uiso  0.15700



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 2_766  1.937(3) no
Cu1 O1 . .  1.937(3) no
Cu1 N1 . .  2.021(4) no
Cu1 N1 . 2_766  2.021(4) no
Cu2 O3W . .  1.991(3) no
Cu2 O3W . 2  1.991(3) no
Cu2 N2 . 2  2.000(3) no
Cu2 N2 . .  2.000(3) no
Cu2 O2W . 2  2.406(4) no
Cu2 O2W . .  2.406(4) no
S1 C3 . .  1.764(4) no
S1 C6 . .  1.771(4) no
O1 C11 . .  1.249(5) no
O2 C11 . .  1.225(5) no
O3 C17 . .  1.229(6) no
O4 C17 . .  1.230(7) no
O5 C25 . .  1.232(6) no
O6 C25 . .  1.249(6) no
N1 C1 . .  1.334(6) no
N1 C5 . .  1.344(5) no
N2 C8 . .  1.332(6) no
N2 C9 . .  1.351(5) no
N3 C14 . .  1.334(5) no
N3 C13 . .  1.348(5) no
N3 C18 . .  1.500(4) no
C1 C2 . .  1.379(7) no
C1 H1 . .  0.9300 no
C2 C3 . .  1.382(6) no
C2 H2 . .  0.9300 no
C3 C4 . .  1.371(6) no
C4 C5 . .  1.363(6) no
C4 H4 . .  0.9300 no
C5 H5 . .  0.9300 no
C6 C7 . .  1.374(6) no
C6 C10 . .  1.377(6) no
C7 C8 . .  1.377(6) no
C7 H7 . .  0.9300 no
C8 H8 . .  0.9300 no
C9 C10 . .  1.363(5) no
C9 H9 . .  0.9300 no
C10 H10 . .  0.9300 no
C11 C12 . .  1.521(6) no
C12 C13 . .  1.367(5) no
C12 C16 . .  1.385(5) no
C13 H13 . .  0.9300 no
C14 C15 . .  1.387(5) no
C14 H14 . .  0.9300 no
C15 C16 . .  1.360(6) no
C15 C17 . .  1.518(6) no
C16 H16 . .  0.9300 no
C18 C19 . .  1.515(5) no
C18 H18A . .  0.9700 no
C18 H18B . .  0.9700 no
C19 C20 . .  1.366(6) no
C19 C24 . .  1.378(7) no
C20 C21 . .  1.397(5) no
C20 H20 . .  0.9300 no
C21 C22 . .  1.378(6) no
C21 H21 . .  0.9300 no
C22 C23 . .  1.364(7) no
C22 C25 . .  1.523(5) no
C23 C24 . .  1.383(6) no
C23 H23 . .  0.9300 no
C24 H24 . .  0.9300 no
O1W H1W1 . .  0.8499 no
O1W H2W1 . .  0.8500 no
O2W H1W2 . .  0.8500 no
O2W H2W2 . .  0.8500 no
O3W H1W3 . .  0.8500 no
O3W H2W3 . .  0.8500 no
O4W H1W4 . .  0.8500 no
O4W H2W4 . .  0.8500 no
O5W H1W5 . .  0.8500 no
O5W H2W5 . .  0.8500 no
O6W H1W6 . .  0.8501 no
O6W H2W6 . .  0.8500 no
O7W H1W7 . .  0.8501 no
O7W H2W7 . .  0.8501 no
O8W H1W8 . .  0.8500 no
O8W H2W8 . .  0.8500 no
O9W H1W9 . .  0.8500 no
O9W H2W9 . .  0.8499 no

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O1 2_766 . . 180.0(2) no
O1 Cu1 N1 2_766 . . 92.06(14) no
O1 Cu1 N1 . . . 87.94(14) no
O1 Cu1 N1 2_766 . 2_766 87.94(14) no
O1 Cu1 N1 . . 2_766 92.07(14) no
N1 Cu1 N1 . . 2_766 180.0() no
O3W Cu2 O3W . . 2 180.00 no
O3W Cu2 N2 . . 2 89.13(12) no
O3W Cu2 N2 2 . 2 90.87(12) no
O3W Cu2 N2 . . . 90.87(12) no
O3W Cu2 N2 2 . . 89.13(12) no
N2 Cu2 N2 2 . . 180.00 no
O3W Cu2 O2W . . 2 94.49(13) no
O3W Cu2 O2W 2 . 2 85.51(13) no
N2 Cu2 O2W 2 . 2 92.17(13) no
N2 Cu2 O2W . . 2 87.83(13) no
O3W Cu2 O2W . . . 85.51(13) no
O3W Cu2 O2W 2 . . 94.49(13) no
N2 Cu2 O2W 2 . . 87.83(13) no
N2 Cu2 O2W . . . 92.17(13) no
O2W Cu2 O2W 2 . . 180.00 no
C3 S1 C6 . . . 104.33(19) no
C11 O1 Cu1 . . . 128.6(3) no
C1 N1 C5 . . . 117.5(4) no
C1 N1 Cu1 . . . 119.6(3) no
C5 N1 Cu1 . . . 122.5(3) no
C8 N2 C9 . . . 117.2(3) no
C8 N2 Cu2 . . . 121.3(3) no
C9 N2 Cu2 . . . 121.4(3) no
C14 N3 C13 . . . 121.3(3) no
C14 N3 C18 . . . 120.6(3) no
C13 N3 C18 . . . 118.1(3) no
N1 C1 C2 . . . 122.9(4) no
N1 C1 H1 . . . 118.50 no
C2 C1 H1 . . . 118.50 no
C1 C2 C3 . . . 118.3(4) no
C1 C2 H2 . . . 120.90 no
C3 C2 H2 . . . 120.90 no
C4 C3 C2 . . . 119.0(4) no
C4 C3 S1 . . . 123.0(3) no
C2 C3 S1 . . . 117.6(3) no
C5 C4 C3 . . . 119.2(4) no
C5 C4 H4 . . . 120.40 no
C3 C4 H4 . . . 120.40 no
N1 C5 C4 . . . 122.8(4) no
N1 C5 H5 . . . 118.60 no
C4 C5 H5 . . . 118.60 no
C7 C6 C10 . . . 119.0(3) no
C7 C6 S1 . . . 121.7(3) no
C10 C6 S1 . . . 118.8(3) no
C6 C7 C8 . . . 118.8(4) no
C6 C7 H7 . . . 120.60 no
C8 C7 H7 . . . 120.60 no
N2 C8 C7 . . . 123.0(4) no
N2 C8 H8 . . . 118.50 no
C7 C8 H8 . . . 118.50 no
N2 C9 C10 . . . 123.1(4) no
N2 C9 H9 . . . 118.40 no
C10 C9 H9 . . . 118.40 no
C9 C10 C6 . . . 118.9(4) no
C9 C10 H10 . . . 120.60 no
C6 C10 H10 . . . 120.60 no
O2 C11 O1 . . . 130.0(4) no
O2 C11 C12 . . . 117.5(4) no
O1 C11 C12 . . . 112.5(3) no
C13 C12 C16 . . . 119.3(4) no
C13 C12 C11 . . . 118.8(3) no
C16 C12 C11 . . . 121.8(3) no
N3 C13 C12 . . . 120.2(3) no
N3 C13 H13 . . . 119.90 no
C12 C13 H13 . . . 119.90 no
N3 C14 C15 . . . 119.7(4) no
N3 C14 H14 . . . 120.10 no
C15 C14 H14 . . . 120.10 no
C16 C15 C14 . . . 119.7(4) no
C16 C15 C17 . . . 120.2(3) no
C14 C15 C17 . . . 120.1(4) no
C15 C16 C12 . . . 119.5(3) no
C15 C16 H16 . . . 120.30 no
C12 C16 H16 . . . 120.30 no
O4 C17 O3 . . . 125.6(5) no
O4 C17 C15 . . . 116.9(4) no
O3 C17 C15 . . . 117.4(5) no
N3 C18 C19 . . . 111.1(3) no
N3 C18 H18A . . . 109.40 no
C19 C18 H18A . . . 109.40 no
N3 C18 H18B . . . 109.40 no
C19 C18 H18B . . . 109.40 no
H18A C18 H18B . . . 108.00 no
C20 C19 C24 . . . 120.0(4) no
C20 C19 C18 . . . 121.5(4) no
C24 C19 C18 . . . 118.5(4) no
C19 C20 C21 . . . 119.6(4) no
C19 C20 H20 . . . 120.20 no
C21 C20 H20 . . . 120.20 no
C22 C21 C20 . . . 120.7(4) no
C22 C21 H21 . . . 119.70 no
C20 C21 H21 . . . 119.70 no
C23 C22 C21 . . . 118.7(4) no
C23 C22 C25 . . . 120.5(4) no
C21 C22 C25 . . . 120.7(4) no
C22 C23 C24 . . . 121.3(5) no
C22 C23 H23 . . . 119.30 no
C24 C23 H23 . . . 119.30 no
C19 C24 C23 . . . 119.6(4) no
C19 C24 H24 . . . 120.20 no
C23 C24 H24 . . . 120.20 no
O5 C25 O6 . . . 124.9(4) no
O5 C25 C22 . . . 119.6(5) no
O6 C25 C22 . . . 115.4(4) no
H1W1 O1W H2W1 . . . 107.70 no
Cu2 O2W H1W2 . . . 108.20 no
Cu2 O2W H2W2 . . . 90.30 no
H1W2 O2W H2W2 . . . 107.70 no
Cu2 O3W H1W3 . . . 134.90 no
Cu2 O3W H2W3 . . . 116.70 no
H1W3 O3W H2W3 . . . 107.70 no
H1W4 O4W H2W4 . . . 107.70 no
H1W5 O5W H2W5 . . . 107.70 no
H1W6 O6W H2W6 . . . 107.70 no
H1W7 O7W H2W7 . . . 107.70 no
H1W8 O8W H2W8 . . . 107.70 no
H1W9 O9W H2W9 . . . 107.70 no


data_MOF2

_audit_update_record
;
2013-09-10 # Formatted by publCIF
;
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C96 H68 Cu4 N12 O18 S2' 
_chemical_formula_sum 
 'C96 H68 Cu4 N12 O18 S2' 
_chemical_formula_weight          1995.90 
 
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' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1 
_symmetry_space_group_name_Hall   '-P 1'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    11.3364(11) 
_cell_length_b                    22.492(2) 
_cell_length_c                    24.752(2) 
_cell_angle_alpha                 66.251(2) 
_cell_angle_beta                  88.427(2) 
_cell_angle_gamma                 82.262(2) 
_cell_volume                      5721.8(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9992 
_cell_measurement_theta_min       2.50 
_cell_measurement_theta_max       26.84 
 
_exptl_crystal_description        blue 
_exptl_crystal_colour             block 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.158 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2040 
_exptl_absorpt_coefficient_mu     0.830 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7432 
_exptl_absorpt_correction_T_max   0.9069 
_exptl_absorpt_process_details    'SADABS, (Sheldrick 2008)' 
 
_exptl_special_details 
? 
 
_diffrn_ambient_temperature       100(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 ApexII'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          0
_diffrn_standards_interval_count  0
_diffrn_standards_interval_time   0
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             79117 
_diffrn_reflns_av_R_equivalents   0.0587 
_diffrn_reflns_av_sigmaI/netI     0.0839 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -28 
_diffrn_reflns_limit_k_max        28 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          0.90 
_diffrn_reflns_theta_max          26.37 
_reflns_number_total              23033 
_reflns_number_gt                 12964 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'ApexII (Bruker, 2011)'
_computing_cell_refinement        'ApexII (Bruker, 2011)'
_computing_data_reduction         'ApexII (Bruker, 2011)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material   'publCIF (Westrip, 2010)'
 
_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)+(0.1800P)²+40.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          23033 
_refine_ls_number_parameters      1011 
_refine_ls_number_restraints      1038 
_refine_ls_R_factor_all           0.1733 
_refine_ls_R_factor_gt            0.1252 
_refine_ls_wR_factor_ref          0.3723 
_refine_ls_wR_factor_gt           0.3449 
_refine_ls_goodness_of_fit_ref    1.058 
_refine_ls_restrained_S_all       1.064 
_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 
Cu3 Cu 1.12597(8) 0.17264(5) 0.58210(4) 0.0300(3) Uani 1 1 d U . . 
Cu4 Cu 0.62599(7) 0.67257(3) 0.08224(4) 0.0149(2) Uani 1 1 d U . . 
O1W O 1.2180(5) 0.0962(4) 0.5535(3) 0.0515(18) Uani 1 1 d U . . 
O2W O 0.7182(4) 0.5977(2) 0.0526(2) 0.0236(11) Uani 1 1 d U . . 
O3 O 0.9106(6) 0.2419(3) 0.5880(3) 0.0495(17) Uani 1 1 d U . . 
O4 O 0.9709(5) 0.1673(3) 0.5519(2) 0.0316(13) Uani 1 1 d U . . 
O7 O 1.4684(4) -0.3349(2) 1.0546(2) 0.0231(7) Uani 1 1 d U . . 
O8 O 1.4134(4) -0.2584(2) 1.0886(2) 0.0231(7) Uani 1 1 d U . . 
O9 O 1.1146(6) 0.8466(3) 0.1812(3) 0.0455(16) Uani 1 1 d U . . 
O10 O 0.9313(6) 0.8617(3) 0.1477(3) 0.0406(15) Uani 1 1 d U . . 
O11 O 0.7702(4) 0.6904(2) 0.1129(2) 0.0258(12) Uani 1 1 d U . . 
O12 O 0.8731(6) 0.5905(3) 0.1374(3) 0.0546(19) Uani 1 1 d U . . 
O13 O 0.6147(4) 1.3464(2) -0.3175(3) 0.0280(9) Uani 1 1 d U . . 
O14 O 0.4265(4) 1.3631(2) -0.3534(3) 0.0280(9) Uani 1 1 d U . . 
O15 O 0.2658(4) 1.1910(2) -0.3884(2) 0.0220(11) Uani 1 1 d U . . 
O16 O 0.3745(4) 1.0914(2) -0.3625(2) 0.0228(11) Uani 1 1 d U . . 
Cu1 Cu 0.5608(2) -0.02513(10) 0.52190(11) 0.0230(6) Uani 0.525(5) 1 d PDU . 1 
S1 S 0.2754(6) -0.1293(3) 0.7533(3) 0.0259(14) Uani 0.525(5) 1 d PDU . 1 
O1 O 0.6401(10) 0.0396(5) 0.5459(5) 0.0150(4) Uani 0.525(5) 1 d PDU . 1 
O2 O 0.4695(12) 0.1016(6) 0.4997(7) 0.0150(4) Uani 0.525(5) 1 d PDU . 1 
C11 C 0.5730(15) 0.0950(7) 0.5238(8) 0.0150(4) Uani 0.525(5) 1 d PDU . 1 
N1 N 0.3868(11) -0.0374(5) 0.8734(4) 0.0286(14) Uani 0.525(5) 1 d PGDU . 1 
C1 C 0.3629(11) -0.1017(5) 0.8946(4) 0.0286(14) Uani 0.525(5) 1 d PGDU . 1 
H1 H 0.3646 -0.1275 0.9359 0.034 Uiso 0.525(5) 1 calc PR . 1 
C2 C 0.3365(11) -0.1285(5) 0.8553(4) 0.0286(14) Uani 0.525(5) 1 d PGDU . 1 
H2 H 0.3201 -0.1725 0.8697 0.034 Uiso 0.525(5) 1 calc PR . 1 
C3 C 0.3339(11) -0.0908(5) 0.7948(4) 0.0286(14) Uani 0.525(5) 1 d PGDU . 1 
C4 C 0.3578(12) -0.0264(5) 0.7737(4) 0.0286(14) Uani 0.525(5) 1 d PGDU . 1 
H4 H 0.3561 -0.0007 0.7323 0.034 Uiso 0.525(5) 1 calc PR . 1 
C5 C 0.3842(12) 0.0003(5) 0.8130(4) 0.0286(14) Uani 0.525(5) 1 d PGDU . 1 
H5 H 0.4006 0.0443 0.7985 0.034 Uiso 0.525(5) 1 calc PR . 1 
C6 C 0.3218(8) -0.0849(4) 0.6791(3) 0.0269(10) Uani 0.525(5) 1 d PGDU . 1 
C7 C 0.2419(6) -0.0703(4) 0.6325(4) 0.0269(10) Uani 0.525(5) 1 d PGDU . 1 
H7 H 0.1637 -0.0818 0.6401 0.032 Uiso 0.525(5) 1 calc PR . 1 
C8 C 0.2765(6) -0.0387(4) 0.5746(3) 0.0269(10) Uani 0.525(5) 1 d PGDU . 1 
H8 H 0.2218 -0.0287 0.5428 0.032 Uiso 0.525(5) 1 calc PR . 1 
N2 N 0.3909(7) -0.0219(4) 0.5634(3) 0.0269(10) Uani 0.525(5) 1 d PGDU . 1 
C9 C 0.4708(6) -0.0365(4) 0.6101(4) 0.0269(10) Uani 0.525(5) 1 d PGDU . 1 
H9 H 0.5490 -0.0250 0.6024 0.032 Uiso 0.525(5) 1 calc PR . 1 
C10 C 0.4363(7) -0.0681(4) 0.6679(3) 0.0269(10) Uani 0.525(5) 1 d PGDU . 1 
H10 H 0.4909 -0.0781 0.6998 0.032 Uiso 0.525(5) 1 calc PR . 1 
Cu1A Cu 0.5785(9) -0.0364(5) 0.5177(5) 0.190(4) Uani 0.475(5) 1 d PDU . 2 
S1A S 0.2989(9) -0.1448(5) 0.7726(4) 0.046(2) Uani 0.475(5) 1 d PDU . 2 
O1A O 0.6598(8) 0.0374(4) 0.5341(4) 0.0058(15) Uani 0.475(5) 1 d PDU . 2 
O2A O 0.4807(11) 0.0919(5) 0.4961(6) 0.0058(15) Uani 0.475(5) 1 d PDU . 2 
C11A C 0.5832(12) 0.0866(6) 0.5187(7) 0.0058(15) Uani 0.475(5) 1 d PDU . 2 
N1A N 0.3857(13) -0.0478(6) 0.8931(5) 0.0286(14) Uani 0.475(5) 1 d PGDU . 2 
C1A C 0.3577(13) -0.1115(6) 0.9154(4) 0.0286(14) Uani 0.475(5) 1 d PGDU . 2 
H1A H 0.3563 -0.1358 0.9568 0.034 Uiso 0.475(5) 1 calc PR . 2 
C2A C 0.3317(13) -0.1395(5) 0.8770(5) 0.0286(14) Uani 0.475(5) 1 d PGDU . 2 
H2A H 0.3125 -0.1830 0.8922 0.034 Uiso 0.475(5) 1 calc PR . 2 
C3A C 0.3337(12) -0.1038(6) 0.8163(5) 0.0286(14) Uani 0.475(5) 1 d PGDU . 2 
C4A C 0.3617(13) -0.0401(6) 0.7940(4) 0.0286(14) Uani 0.475(5) 1 d PGDU . 2 
H4A H 0.3631 -0.0158 0.7526 0.034 Uiso 0.475(5) 1 calc PR . 2 
C5A C 0.3878(13) -0.0121(5) 0.8324(5) 0.0286(14) Uani 0.475(5) 1 d PGDU . 2 
H5A H 0.4070 0.0314 0.8171 0.034 Uiso 0.475(5) 1 calc PR . 2 
C6A C 0.3724(8) -0.1037(5) 0.7055(3) 0.0269(10) Uani 0.475(5) 1 d PGDU . 2 
C7A C 0.3038(6) -0.0822(5) 0.6538(4) 0.0269(10) Uani 0.475(5) 1 d PGDU . 2 
H7A H 0.2203 -0.0836 0.6557 0.032 Uiso 0.475(5) 1 calc PR . 2 
C8A C 0.3572(7) -0.0585(5) 0.5993(3) 0.0269(10) Uani 0.475(5) 1 d PGDU . 2 
H8A H 0.3102 -0.0438 0.5639 0.032 Uiso 0.475(5) 1 calc PR . 2 
N2A N 0.4793(8) -0.0565(4) 0.5965(3) 0.0269(10) Uani 0.475(5) 1 d PGDU . 2 
C9A C 0.5479(6) -0.0781(5) 0.6482(4) 0.0269(10) Uani 0.475(5) 1 d PGDU . 2 
H9A H 0.6314 -0.0767 0.6463 0.032 Uiso 0.475(5) 1 calc PR . 2 
C10A C 0.4945(8) -0.1017(5) 0.7027(3) 0.0269(10) Uani 0.475(5) 1 d PGDU . 2 
H10A H 0.5415 -0.1164 0.7380 0.032 Uiso 0.475(5) 1 calc PR . 2 
N3 N 0.4870(5) 0.3687(2) 0.4457(2) 0.0150(4) Uani 1 1 d U . . 
N4 N 0.6001(5) 0.6042(2) 0.1614(2) 0.0150(4) Uani 1 1 d U . . 
N7 N 0.9969(6) -0.1250(4) 0.9411(3) 0.0397(13) Uani 1 1 d U . . 
N8 N 1.0936(6) 0.1012(4) 0.6620(3) 0.0397(13) Uani 1 1 d U . . 
N11 N 0.6366(5) 0.7555(3) 0.0108(3) 0.0197(6) Uani 1 1 d U . . 
N12 N 0.7440(5) 1.0444(2) -0.2272(3) 0.0151(12) Uani 1 1 d U . . 
C12 C 0.6146(6) 0.1498(3) 0.5267(3) 0.0150(4) Uani 1 1 d U . . 
C13 C 0.5295(6) 0.2045(3) 0.5162(3) 0.0150(4) Uani 1 1 d U . . 
H13 H 0.4493 0.2043 0.5063 0.018 Uiso 1 1 calc R . . 
C14 C 0.5650(6) 0.2599(3) 0.5206(3) 0.0150(4) Uani 1 1 d U . . 
C15 C 0.6796(6) 0.2595(3) 0.5375(3) 0.0150(4) Uani 1 1 d U . . 
H15 H 0.7008 0.2963 0.5429 0.018 Uiso 1 1 calc R . . 
C16 C 0.7645(6) 0.2056(3) 0.5467(3) 0.0150(4) Uani 1 1 d U . . 
C17 C 0.7327(6) 0.1519(3) 0.5414(3) 0.0150(4) Uani 1 1 d U . . 
H17 H 0.7913 0.1151 0.5477 0.018 Uiso 1 1 calc R . . 
C18 C 0.8882(6) 0.2058(3) 0.5640(3) 0.0150(4) Uani 1 1 d U . . 
C19 C 0.4723(6) 0.3206(3) 0.5047(3) 0.0150(4) Uani 1 1 d U . . 
H19A H 0.3917 0.3076 0.5076 0.018 Uiso 1 1 calc R . . 
H19B H 0.4794 0.3406 0.5334 0.018 Uiso 1 1 calc R . . 
C20 C 0.4904(6) 0.4349(3) 0.4328(3) 0.0150(4) Uani 1 1 d U . . 
H20 H 0.4803 0.4490 0.4641 0.018 Uiso 1 1 calc R . . 
C21 C 0.5065(6) 0.4783(3) 0.3801(3) 0.0202(15) Uani 1 1 d U . . 
H21 H 0.5034 0.5228 0.3743 0.024 Uiso 1 1 calc R . . 
C22 C 0.5283(6) 0.4618(3) 0.3316(3) 0.0140(13) Uani 1 1 d U . . 
C23 C 0.5232(6) 0.3949(3) 0.3431(3) 0.0179(14) Uani 1 1 d U . . 
H23 H 0.5340 0.3805 0.3119 0.021 Uiso 1 1 calc R . . 
C24 C 0.5036(7) 0.3523(3) 0.3970(3) 0.0201(15) Uani 1 1 d U . . 
H24 H 0.5007 0.3081 0.4028 0.024 Uiso 1 1 calc R . . 
C25 C 0.5530(6) 0.5086(3) 0.2737(3) 0.0166(14) Uani 1 1 d U . . 
C26 C 0.5955(6) 0.5677(3) 0.2670(3) 0.0165(14) Uani 1 1 d U . . 
H26 H 0.6098 0.5761 0.3007 0.020 Uiso 1 1 calc R . . 
C27 C 0.6160(6) 0.6133(3) 0.2107(3) 0.0222(15) Uani 1 1 d U . . 
H27 H 0.6426 0.6530 0.2071 0.027 Uiso 1 1 calc R . . 
C28 C 0.5570(6) 0.5469(3) 0.1666(3) 0.0155(13) Uani 1 1 d U . . 
H28 H 0.5428 0.5404 0.1318 0.019 Uiso 1 1 calc R . . 
C29 C 0.5347(6) 0.4999(3) 0.2201(3) 0.0161(14) Uani 1 1 d U . . 
H29 H 0.5068 0.4611 0.2220 0.019 Uiso 1 1 calc R . . 
C41 C 1.1128(6) -0.3493(3) 1.0255(4) 0.074(4) Uani 1 1 d GDU . . 
C42 C 1.2294(5) -0.3495(2) 1.0417(3) 0.055(3) Uani 1 1 d GU . . 
H42 H 1.2862 -0.3873 1.0497 0.066 Uiso 1 1 calc R . . 
C43 C 1.2627(4) -0.2943(2) 1.0460(3) 0.0275(17) Uani 1 1 d GU . . 
C44 C 1.1795(5) -0.2389(2) 1.0342(3) 0.0328(19) Uani 1 1 d GU . . 
H44 H 1.2023 -0.2012 1.0372 0.039 Uiso 1 1 calc R . . 
C45 C 1.0630(4) -0.2387(3) 1.0181(3) 0.055(3) Uani 1 1 d GU . . 
C46 C 1.0296(4) -0.2939(4) 1.0137(3) 0.080(4) Uani 1 1 d GU . . 
H46 H 0.9500 -0.2938 1.0027 0.096 Uiso 1 1 calc R . . 
C47 C 1.3912(6) -0.2955(3) 1.0648(3) 0.0190(14) Uani 1 1 d U . . 
C48 C 0.9803(9) -0.1756(6) 1.0068(5) 0.069(3) Uani 1 1 d U . . 
H48A H 0.9997 -0.1570 1.0351 0.083 Uiso 1 1 calc R . . 
H48B H 0.8966 -0.1844 1.0122 0.083 Uiso 1 1 calc R . . 
C49 C 0.9873(8) -0.0715(6) 0.9375(4) 0.055(3) Uani 1 1 d U . . 
H49 H 0.9642 -0.0610 0.9702 0.067 Uiso 1 1 calc R . . 
C50 C 1.0128(8) -0.0199(5) 0.8793(4) 0.049(3) Uani 1 1 d U . . 
H50 H 1.0177 0.0239 0.8740 0.059 Uiso 1 1 calc R . . 
C51 C 1.0288(7) -0.0407(5) 0.8330(4) 0.041(2) Uani 1 1 d U . . 
C52 C 1.0290(8) -0.1025(5) 0.8416(4) 0.050(3) Uani 1 1 d U . . 
H52 H 1.0384 -0.1166 0.8101 0.060 Uiso 1 1 calc R . . 
C53 C 1.0136(9) -0.1486(6) 0.9030(5) 0.057(3) Uani 1 1 d U . . 
H53 H 1.0163 -0.1943 0.9133 0.068 Uiso 1 1 calc R . . 
C54 C 1.0549(7) 0.0115(4) 0.7721(3) 0.0315(18) Uani 1 1 d U . . 
C55 C 1.0891(7) 0.0677(5) 0.7656(4) 0.038(2) Uani 1 1 d U . . 
H55 H 1.0972 0.0773 0.7993 0.045 Uiso 1 1 calc R . . 
C56 C 1.1130(7) 0.1124(4) 0.7109(3) 0.0287(17) Uani 1 1 d U . . 
H56 H 1.1431 0.1513 0.7071 0.034 Uiso 1 1 calc R . . 
C57 C 1.0660(8) 0.0474(5) 0.6670(4) 0.041(2) Uani 1 1 d U . . 
H57 H 1.0610 0.0387 0.6327 0.049 Uiso 1 1 calc R . . 
C58 C 1.0418(8) -0.0014(5) 0.7230(4) 0.038(2) Uani 1 1 d U . . 
H58 H 1.0176 -0.0415 0.7262 0.046 Uiso 1 1 calc R . . 
N9 N 1.1373(5) 0.2558(3) 0.5104(2) 0.049(2) Uani 1 1 d GU . . 
C59 C 1.1399(6) 0.3130(3) 0.5191(2) 0.053(3) Uani 1 1 d GU . . 
H59 H 1.1316 0.3124 0.5575 0.064 Uiso 1 1 calc R . . 
C60 C 1.1547(6) 0.3710(3) 0.4713(3) 0.059(3) Uani 1 1 d GU . . 
H60 H 1.1565 0.4101 0.4772 0.070 Uiso 1 1 calc R . . 
C61 C 1.1668(6) 0.3719(3) 0.4150(2) 0.048(2) Uani 1 1 d GU . . 
C62 C 1.1642(8) 0.3147(4) 0.4064(2) 0.082(4) Uani 1 1 d GU . . 
H62 H 1.1725 0.3153 0.3679 0.099 Uiso 1 1 calc R . . 
C63 C 1.1495(7) 0.2567(3) 0.4541(3) 0.082(4) Uani 1 1 d GU . . 
H63 H 1.1477 0.2176 0.4482 0.098 Uiso 1 1 calc R . . 
C64 C 1.1946(6) 0.4320(3) 0.3647(2) 0.051(3) Uani 1 1 d GU . . 
C65 C 1.2032(8) 0.4884(4) 0.3736(2) 0.082(4) Uani 1 1 d GU . . 
H65 H 1.1899 0.4887 0.4116 0.098 Uiso 1 1 calc R . . 
C66 C 1.2313(7) 0.5443(3) 0.3271(3) 0.088(4) Uani 1 1 d GU . . 
H66 H 1.2372 0.5829 0.3332 0.106 Uiso 1 1 calc R . . 
N10 N 1.2508(5) 0.5439(3) 0.2716(2) 0.0424(19) Uani 1 1 d GU . . 
C67 C 1.2421(6) 0.4874(3) 0.2626(2) 0.052(3) Uani 1 1 d GU . . 
H67 H 1.2554 0.4871 0.2246 0.062 Uiso 1 1 calc R . . 
C68 C 1.2141(6) 0.4315(3) 0.3091(3) 0.063(3) Uani 1 1 d GU . . 
H68 H 1.2082 0.3929 0.3030 0.076 Uiso 1 1 calc R . . 
C69 C 1.2697(8) 0.6067(5) 0.2218(4) 0.049(2) Uani 1 1 d U . . 
H69A H 1.3248 0.6285 0.2357 0.058 Uiso 1 1 calc R . . 
H69B H 1.3093 0.5964 0.1898 0.058 Uiso 1 1 calc R . . 
C70 C 1.1603(7) 0.6536(5) 0.1966(4) 0.037(2) Uani 1 1 d U . . 
C71 C 1.1433(7) 0.7097(5) 0.1995(4) 0.039(2) Uani 1 1 d U . . 
H71 H 1.2016 0.7209 0.2193 0.046 Uiso 1 1 calc R . . 
C72 C 1.0354(8) 0.7581(5) 0.1728(4) 0.037(2) Uani 1 1 d U . . 
C73 C 0.9449(8) 0.7339(4) 0.1549(4) 0.0345(19) Uani 1 1 d U . . 
H73 H 0.8719 0.7619 0.1406 0.041 Uiso 1 1 calc R . . 
C74 C 0.9549(6) 0.6722(4) 0.1565(3) 0.0257(16) Uani 1 1 d U . . 
C75 C 1.0595(7) 0.6295(4) 0.1782(4) 0.042(2) Uani 1 1 d U . . 
H75 H 1.0664 0.5858 0.1812 0.050 Uiso 1 1 calc R . . 
C76 C 1.0253(7) 0.8265(4) 0.1667(4) 0.0289(12) Uani 1 1 d U . . 
C77 C 0.8593(7) 0.6491(4) 0.1321(4) 0.0289(12) Uani 1 1 d U . . 
C78 C 0.6353(6) 0.8127(3) 0.0178(3) 0.0197(6) Uani 1 1 d U . . 
H78 H 0.6222 0.8129 0.0558 0.024 Uiso 1 1 calc R . . 
C79 C 0.6528(6) 0.8711(3) -0.0295(3) 0.0197(6) Uani 1 1 d U . . 
H79 H 0.6500 0.9101 -0.0230 0.024 Uiso 1 1 calc R . . 
C80 C 0.6741(7) 0.8731(3) -0.0853(3) 0.0197(6) Uani 1 1 d U . . 
C81 C 0.6709(6) 0.8140(3) -0.0909(3) 0.0197(6) Uani 1 1 d U . . 
H81 H 0.6805 0.8125 -0.1286 0.024 Uiso 1 1 calc R . . 
C82 C 0.6539(6) 0.7577(3) -0.0426(3) 0.0197(6) Uani 1 1 d U . . 
H82 H 0.6549 0.7183 -0.0483 0.024 Uiso 1 1 calc R . . 
C83 C 0.6939(5) 0.9326(3) -0.1346(3) 0.0122(13) Uani 1 1 d U . . 
C84 C 0.6941(7) 0.9913(3) -0.1278(3) 0.0195(15) Uani 1 1 d U . . 
H84 H 0.6761 0.9933 -0.0909 0.023 Uiso 1 1 calc R . . 
C85 C 0.7210(6) 1.0474(3) -0.1759(3) 0.0155(13) Uani 1 1 d U . . 
H85 H 0.7225 1.0873 -0.1714 0.019 Uiso 1 1 calc R . . 
C86 C 0.7447(6) 0.9898(3) -0.2353(3) 0.0203(15) Uani 1 1 d U . . 
H86 H 0.7634 0.9896 -0.2729 0.024 Uiso 1 1 calc R . . 
C87 C 0.7193(6) 0.9339(3) -0.1907(3) 0.0166(14) Uani 1 1 d U . . 
H87 H 0.7188 0.8954 -0.1977 0.020 Uiso 1 1 calc R . . 
C88 C 0.7691(6) 1.1063(3) -0.2773(3) 0.0161(13) Uani 1 1 d U . . 
H88A H 0.8240 1.1283 -0.2635 0.019 Uiso 1 1 calc R . . 
H88B H 0.8073 1.0959 -0.3095 0.019 Uiso 1 1 calc R . . 
C89 C 0.6546(6) 1.1506(3) -0.2997(3) 0.0153(5) Uani 1 1 d U . . 
C90 C 0.6446(6) 1.2164(3) -0.3049(3) 0.0153(5) Uani 1 1 d U . . 
H90 H 0.7096 1.2316 -0.2933 0.018 Uiso 1 1 calc R . . 
C91 C 0.5385(6) 1.2584(3) -0.3270(3) 0.0153(5) Uani 1 1 d U . . 
C92 C 0.4458(6) 1.2355(3) -0.3452(3) 0.0153(5) Uani 1 1 d U . . 
H92 H 0.3731 1.2637 -0.3597 0.018 Uiso 1 1 calc R . . 
C93 C 0.4578(6) 1.1722(3) -0.3425(3) 0.0153(5) Uani 1 1 d U . . 
C94 C 0.5663(6) 1.1305(3) -0.3214(3) 0.0153(5) Uani 1 1 d U . . 
H94 H 0.5775 1.0884 -0.3225 0.018 Uiso 1 1 calc R . . 
C95 C 0.5274(6) 1.3291(3) -0.3332(3) 0.0153(5) Uani 1 1 d U . . 
C96 C 0.3604(6) 1.1475(3) -0.3645(3) 0.0153(5) Uani 1 1 d U . . 
Cu2 Cu 1.05210(18) -0.51504(9) 1.02589(10) 0.0185(5) Uani 0.522(4) 1 d PU . 1 
C40 C 1.1126(15) -0.4156(8) 1.0110(8) 0.039(4) Uani 0.522(4) 1 d PDU . 1 
O5 O 1.1960(8) -0.4682(4) 1.0283(5) 0.0231(7) Uani 0.522(4) 1 d PU . 1 
O6 O 1.0150(8) -0.4207(5) 0.9944(5) 0.0231(7) Uani 0.522(4) 1 d PU . 1 
S2 S 0.7892(5) -0.6300(3) 1.2813(2) 0.0519(14) Uani 0.522(4) 1 d PU . 1 
N5 N 0.9676(7) -0.5461(5) 1.1059(3) 0.020(2) Uani 0.522(4) 1 d PGU . 1 
C30 C 0.8466(7) -0.5512(5) 1.1075(3) 0.026(3) Uani 0.522(4) 1 d PGU . 1 
H30 H 0.8016 -0.5380 1.0717 0.031 Uiso 0.522(4) 1 calc PR . 1 
C31 C 0.7913(6) -0.5758(5) 1.1614(4) 0.031(4) Uani 0.522(4) 1 d PGU . 1 
H31 H 0.7087 -0.5793 1.1625 0.038 Uiso 0.522(4) 1 calc PR . 1 
C32 C 0.8571(8) -0.5952(5) 1.2137(3) 0.026(2) Uani 0.522(4) 1 d PGU . 1 
C33 C 0.9781(8) -0.5901(5) 1.2121(3) 0.043(4) Uani 0.522(4) 1 d PGU . 1 
H33 H 1.0231 -0.6033 1.2478 0.052 Uiso 0.522(4) 1 calc PR . 1 
C34 C 1.0333(6) -0.5655(5) 1.1581(4) 0.034(4) Uani 0.522(4) 1 d PGU . 1 
H34 H 1.1160 -0.5620 1.1570 0.041 Uiso 0.522(4) 1 calc PR . 1 
C35 C 0.8345(13) -0.5934(6) 1.3250(5) 0.050(5) Uani 0.522(4) 1 d PGU . 1 
C36 C 0.8226(13) -0.6282(5) 1.3852(6) 0.054(6) Uani 0.522(4) 1 d PGU . 1 
H36 H 0.7997 -0.6708 1.3996 0.064 Uiso 0.522(4) 1 calc PR . 1 
C37 C 0.8441(12) -0.6004(6) 1.4245(4) 0.057(5) Uani 0.522(4) 1 d PGU . 1 
H37 H 0.8359 -0.6242 1.4657 0.068 Uiso 0.522(4) 1 calc PR . 1 
N6 N 0.8775(11) -0.5380(6) 1.4034(5) 0.057(4) Uani 0.522(4) 1 d PGU . 1 
C38 C 0.8895(11) -0.5032(5) 1.3432(5) 0.047(5) Uani 0.522(4) 1 d PGU . 1 
H38 H 0.9124 -0.4606 1.3288 0.057 Uiso 0.522(4) 1 calc PR . 1 
C39 C 0.8680(12) -0.5310(6) 1.3040(4) 0.042(5) Uani 0.522(4) 1 d PGU . 1 
H39 H 0.8762 -0.5072 1.2628 0.050 Uiso 0.522(4) 1 calc PR . 1 
Cu2A Cu 1.0271(8) -0.4953(4) 1.0340(4) 0.154(3) Uani 0.478(4) 1 d PU . 2 
C40A C 1.0380(15) -0.4085(9) 1.0358(8) 0.038(4) Uani 0.478(4) 1 d PDU . 2 
O5A O 1.1100(9) -0.4518(5) 1.0488(5) 0.0231(7) Uani 0.478(4) 1 d PU . 2 
O6A O 0.9528(9) -0.4009(5) 1.0184(5) 0.0231(7) Uani 0.478(4) 1 d PU . 2 
S2A S 0.7880(4) -0.63887(18) 1.24381(19) 0.0279(11) Uani 0.478(4) 1 d PU . 2 
N5A N 0.8981(7) -0.5327(4) 1.0570(3) 0.020(2) Uani 0.478(4) 1 d PGU . 2 
C30A C 0.7849(7) -0.5511(4) 1.0694(3) 0.019(3) Uani 0.478(4) 1 d PGU . 2 
H30A H 0.7295 -0.5419 1.0380 0.022 Uiso 0.478(4) 1 calc PR . 2 
C31A C 0.7528(6) -0.5829(5) 1.1276(4) 0.019(3) Uani 0.478(4) 1 d PGU . 2 
H31A H 0.6754 -0.5955 1.1361 0.023 Uiso 0.478(4) 1 calc PR . 2 
C32A C 0.8339(9) -0.5964(5) 1.1735(3) 0.026(2) Uani 0.478(4) 1 d PGU . 2 
C33A C 0.9471(8) -0.5779(5) 1.1611(3) 0.025(3) Uani 0.478(4) 1 d PGU . 2 
H33A H 1.0026 -0.5871 1.1925 0.030 Uiso 0.478(4) 1 calc PR . 2 
C34A C 0.9792(6) -0.5461(5) 1.1029(4) 0.018(4) Uani 0.478(4) 1 d PGU . 2 
H34A H 1.0566 -0.5335 1.0945 0.021 Uiso 0.478(4) 1 calc PR . 2 
C35A C 0.8326(10) -0.6017(4) 1.2872(4) 0.022(3) Uani 0.478(4) 1 d PGU . 2 
C36A C 0.8395(10) -0.6401(4) 1.3475(4) 0.023(3) Uani 0.478(4) 1 d PGU . 2 
H36A H 0.8234 -0.6841 1.3620 0.028 Uiso 0.478(4) 1 calc PR . 2 
C37A C 0.8700(11) -0.6141(5) 1.3867(3) 0.034(4) Uani 0.478(4) 1 d PGU . 2 
H37A H 0.8748 -0.6403 1.4279 0.041 Uiso 0.478(4) 1 calc PR . 2 
N6A N 0.8937(11) -0.5496(5) 1.3655(5) 0.042(4) Uani 0.478(4) 1 d PGU . 2 
C38A C 0.8867(12) -0.5112(4) 1.3051(5) 0.034(5) Uani 0.478(4) 1 d PGU . 2 
H38A H 0.9029 -0.4672 1.2907 0.041 Uiso 0.478(4) 1 calc PR . 2 
C39A C 0.8562(11) -0.5372(4) 1.2660(3) 0.025(3) Uani 0.478(4) 1 d PGU . 2 
H39A H 0.8514 -0.5110 1.2247 0.030 Uiso 0.478(4) 1 calc PR . 2 
 
 
_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 
Cu3 O15 1.923(5) 1_646 ? 
Cu3 O4 1.966(6) . ? 
Cu3 N9 2.011(5) . ? 
Cu3 N8 2.046(8) . ? 
Cu3 O1W 2.238(7) . ? 
Cu4 O11 1.975(5) . ? 
Cu4 O7 1.982(5) 1_464 ? 
Cu4 N4 1.989(6) . ? 
Cu4 N11 2.003(6) . ? 
Cu4 O2W 2.224(5) . ? 
O3 C18 1.236(8) . ? 
O4 C18 1.301(8) . ? 
O7 C47 1.255(8) . ? 
O7 Cu4 1.982(5) 1_646 ? 
O8 C47 1.252(8) . ? 
O9 C76 1.278(10) . ? 
O10 C76 1.218(10) . ? 
O11 C77 1.236(9) . ? 
O12 C77 1.260(9) . ? 
O13 C95 1.236(8) . ? 
O14 C95 1.278(8) . ? 
O15 C96 1.321(8) . ? 
O15 Cu3 1.923(5) 1_464 ? 
O16 C96 1.231(8) . ? 
Cu1 Cu1 1.740(5) 2_656 ? 
Cu1 N2 2.043(10) 2_656 ? 
Cu1 O2 2.068(12) 2_656 ? 
Cu1 O1 2.089(10) . ? 
Cu1 N2 2.164(7) . ? 
Cu1 C9 2.317(8) . ? 
S1 C3 1.775(8) . ? 
S1 C6 1.805(8) . ? 
O1 C11 1.285(12) . ? 
O2 C11 1.295(12) . ? 
O2 Cu1 2.068(12) 2_656 ? 
C11 C12 1.405(16) . ? 
N1 C1 1.3900 . ? 
N1 C5 1.3900 . ? 
C1 C2 1.3900 . ? 
C1 H1 0.9500 . ? 
C2 C3 1.3900 . ? 
C2 H2 0.9500 . ? 
C3 C4 1.3900 . ? 
C4 C5 1.3900 . ? 
C4 H4 0.9500 . ? 
C5 H5 0.9500 . ? 
C6 C7 1.3900 . ? 
C6 C10 1.3900 . ? 
C7 C8 1.3900 . ? 
C7 H7 0.9500 . ? 
C8 N2 1.3900 . ? 
C8 H8 0.9500 . ? 
N2 C9 1.3900 . ? 
N2 Cu1 2.043(6) 2_656 ? 
C9 C10 1.3900 . ? 
C9 H9 0.9500 . ? 
C10 H10 0.9500 . ? 
Cu1A O2A 1.645(16) 2_656 ? 
Cu1A N2A 2.139(10) . ? 
Cu1A O1A 2.177(11) . ? 
Cu1A Cu1A 2.18(2) 2_656 ? 
S1A C3A 1.761(10) . ? 
S1A C6A 1.791(9) . ? 
O1A C11A 1.242(11) . ? 
O2A C11A 1.274(12) . ? 
O2A Cu1A 1.645(16) 2_656 ? 
C11A C12 1.598(13) . ? 
N1A C1A 1.3900 . ? 
N1A C5A 1.3900 . ? 
C1A C2A 1.3900 . ? 
C1A H1A 0.9500 . ? 
C2A C3A 1.3900 . ? 
C2A H2A 0.9500 . ? 
C3A C4A 1.3900 . ? 
C4A C5A 1.3900 . ? 
C4A H4A 0.9500 . ? 
C5A H5A 0.9500 . ? 
C6A C7A 1.3900 . ? 
C6A C10A 1.3900 . ? 
C7A C8A 1.3900 . ? 
C7A H7A 0.9500 . ? 
C8A N2A 1.3900 . ? 
C8A H8A 0.9500 . ? 
N2A C9A 1.3900 . ? 
C9A C10A 1.3900 . ? 
C9A H9A 0.9500 . ? 
C10A H10A 0.9500 . ? 
N3 C24 1.396(8) . ? 
N3 C20 1.397(8) . ? 
N3 C19 1.447(8) . ? 
N4 C27 1.335(9) . ? 
N4 C28 1.397(8) . ? 
N7 C49 1.162(14) . ? 
N7 C53 1.252(13) . ? 
N7 C48 1.589(12) . ? 
N8 C57 1.247(12) . ? 
N8 C56 1.363(11) . ? 
N11 C82 1.312(9) . ? 
N11 C78 1.365(8) . ? 
N12 C85 1.316(8) . ? 
N12 C86 1.318(8) . ? 
N12 C88 1.502(8) . ? 
C12 C13 1.396(8) . ? 
C12 C17 1.409(9) . ? 
C13 C14 1.404(9) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.374(9) . ? 
C14 C19 1.525(8) . ? 
C15 C16 1.387(8) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.362(9) . ? 
C16 C18 1.479(9) . ? 
C17 H17 0.9500 . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 C21 1.303(10) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.399(9) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.424(8) . ? 
C22 C25 1.442(10) . ? 
C23 C24 1.326(10) . ? 
C23 H23 0.9500 . ? 
C24 H24 0.9500 . ? 
C25 C26 1.421(8) . ? 
C25 C29 1.442(9) . ? 
C26 C27 1.395(10) . ? 
C26 H26 0.9500 . ? 
C27 H27 0.9500 . ? 
C28 C29 1.363(10) . ? 
C28 H28 0.9500 . ? 
C29 H29 0.9500 . ? 
C41 C42 1.3900 . ? 
C41 C46 1.3900 . ? 
C41 C40A 1.605(17) . ? 
C41 C40 1.669(16) . ? 
C42 C43 1.3900 . ? 
C42 H42 0.9500 . ? 
C43 C44 1.3900 . ? 
C43 C47 1.534(8) . ? 
C44 C45 1.3900 . ? 
C44 H44 0.9500 . ? 
C45 C46 1.3900 . ? 
C45 C48 1.520(12) . ? 
C46 H46 0.9500 . ? 
C48 H48A 0.9900 . ? 
C48 H48B 0.9900 . ? 
C49 C50 1.493(14) . ? 
C49 H49 0.9500 . ? 
C50 C51 1.402(13) . ? 
C50 H50 0.9500 . ? 
C51 C52 1.318(14) . ? 
C51 C54 1.542(12) . ? 
C52 C53 1.477(13) . ? 
C52 H52 0.9500 . ? 
C53 H53 0.9500 . ? 
C54 C55 1.319(13) . ? 
C54 C58 1.375(12) . ? 
C55 C56 1.369(12) . ? 
C55 H55 0.9500 . ? 
C56 H56 0.9500 . ? 
C57 C58 1.427(13) . ? 
C57 H57 0.9500 . ? 
C58 H58 0.9500 . ? 
N9 C59 1.3900 . ? 
N9 C63 1.3900 . ? 
C59 C60 1.3900 . ? 
C59 H59 0.9500 . ? 
C60 C61 1.3900 . ? 
C60 H60 0.9500 . ? 
C61 C62 1.3900 . ? 
C61 C64 1.489(6) . ? 
C62 C63 1.3900 . ? 
C62 H62 0.9500 . ? 
C63 H63 0.9500 . ? 
C64 C65 1.3900 . ? 
C64 C68 1.3900 . ? 
C65 C66 1.3900 . ? 
C65 H65 0.9500 . ? 
C66 N10 1.3900 . ? 
C66 H66 0.9500 . ? 
N10 C67 1.3900 . ? 
N10 C69 1.493(11) . ? 
C67 C68 1.3900 . ? 
C67 H67 0.9500 . ? 
C68 H68 0.9500 . ? 
C69 C70 1.483(12) . ? 
C69 H69A 0.9900 . ? 
C69 H69B 0.9900 . ? 
C70 C71 1.280(13) . ? 
C70 C75 1.484(12) . ? 
C71 C72 1.492(13) . ? 
C71 H71 0.9500 . ? 
C72 C73 1.384(12) . ? 
C72 C76 1.472(11) . ? 
C73 C74 1.362(11) . ? 
C73 H73 0.9500 . ? 
C74 C75 1.388(11) . ? 
C74 C77 1.500(10) . ? 
C75 H75 0.9500 . ? 
C78 C79 1.397(9) . ? 
C78 H78 0.9500 . ? 
C79 C80 1.381(10) . ? 
C79 H79 0.9500 . ? 
C80 C81 1.395(8) . ? 
C80 C83 1.442(9) . ? 
C81 C82 1.380(9) . ? 
C81 H81 0.9500 . ? 
C82 H82 0.9500 . ? 
C83 C84 1.395(8) . ? 
C83 C87 1.401(9) . ? 
C84 C85 1.406(9) . ? 
C84 H84 0.9500 . ? 
C85 H85 0.9500 . ? 
C86 C87 1.357(10) . ? 
C86 H86 0.9500 . ? 
C87 H87 0.9500 . ? 
C88 C89 1.493(8) . ? 
C88 H88A 0.9900 . ? 
C88 H88B 0.9900 . ? 
C89 C94 1.358(9) . ? 
C89 C90 1.420(9) . ? 
C90 C91 1.397(8) . ? 
C90 H90 0.9500 . ? 
C91 C92 1.389(9) . ? 
C91 C95 1.523(8) . ? 
C92 C93 1.386(9) . ? 
C92 H92 0.9500 . ? 
C93 C94 1.412(8) . ? 
C93 C96 1.506(9) . ? 
C94 H94 0.9500 . ? 
Cu2 Cu2 1.633(4) 2_747 ? 
Cu2 O6 1.931(9) . ? 
Cu2 O6 1.954(9) 2_747 ? 
Cu2 N5 2.070(7) . ? 
Cu2 O5 2.072(9) . ? 
Cu2 C40 2.311(16) . ? 
C40 O6 1.226(18) . ? 
C40 O5 1.338(18) . ? 
O6 Cu2 1.954(9) 2_747 ? 
S2 C35 1.724(11) . ? 
S2 C32 1.745(9) . ? 
N5 C30 1.3900 . ? 
N5 C34 1.3900 . ? 
C30 C31 1.3900 . ? 
C30 H30 0.9500 . ? 
C31 C32 1.3900 . ? 
C31 H31 0.9500 . ? 
C32 C33 1.3900 . ? 
C33 C34 1.3900 . ? 
C33 H33 0.9500 . ? 
C34 H34 0.9500 . ? 
C35 C36 1.3900 . ? 
C35 C39 1.3900 . ? 
C36 C37 1.3900 . ? 
C36 H36 0.9500 . ? 
C37 N6 1.3900 . ? 
C37 H37 0.9500 . ? 
N6 C38 1.3900 . ? 
C38 C39 1.3900 . ? 
C38 H38 0.9500 . ? 
C39 H39 0.9500 . ? 
Cu2A O5A 1.592(13) . ? 
Cu2A C34A 1.749(12) . ? 
Cu2A N5A 1.752(11) . ? 
Cu2A Cu2A 1.904(16) 2_747 ? 
Cu2A C40A 1.991(19) . ? 
Cu2A O6A 2.061(13) . ? 
Cu2A N5A 2.255(10) 2_747 ? 
C40A O6A 1.032(19) . ? 
C40A O5A 1.13(2) . ? 
S2A C32A 1.720(8) . ? 
S2A C35A 1.724(9) . ? 
N5A C30A 1.3900 . ? 
N5A C34A 1.3900 . ? 
N5A Cu2A 2.255(10) 2_747 ? 
C30A C31A 1.3900 . ? 
C30A H30A 0.9500 . ? 
C31A C32A 1.3900 . ? 
C31A H31A 0.9500 . ? 
C32A C33A 1.3900 . ? 
C33A C34A 1.3900 . ? 
C33A H33A 0.9500 . ? 
C34A H34A 0.9500 . ? 
C35A C36A 1.3900 . ? 
C35A C39A 1.3900 . ? 
C36A C37A 1.3900 . ? 
C36A H36A 0.9500 . ? 
C37A N6A 1.3900 . ? 
C37A H37A 0.9500 . ? 
N6A C38A 1.3900 . ? 
C38A C39A 1.3900 . ? 
C38A H38A 0.9500 . ? 
C39A H39A 0.9500 . ? 
 
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 
O15 Cu3 O4 170.8(2) 1_646 . ? 
O15 Cu3 N9 86.0(2) 1_646 . ? 
O4 Cu3 N9 89.4(2) . . ? 
O15 Cu3 N8 93.4(3) 1_646 . ? 
O4 Cu3 N8 89.4(3) . . ? 
N9 Cu3 N8 167.7(3) . . ? 
O15 Cu3 O1W 96.9(2) 1_646 . ? 
O4 Cu3 O1W 91.9(2) . . ? 
N9 Cu3 O1W 102.2(3) . . ? 
N8 Cu3 O1W 90.1(3) . . ? 
O11 Cu4 O7 171.5(2) . 1_464 ? 
O11 Cu4 N4 90.5(2) . . ? 
O7 Cu4 N4 89.8(2) 1_464 . ? 
O11 Cu4 N11 86.7(2) . . ? 
O7 Cu4 N11 91.1(2) 1_464 . ? 
N4 Cu4 N11 166.9(2) . . ? 
O11 Cu4 O2W 96.29(19) . . ? 
O7 Cu4 O2W 92.22(18) 1_464 . ? 
N4 Cu4 O2W 91.5(2) . . ? 
N11 Cu4 O2W 101.5(2) . . ? 
C18 O4 Cu3 109.6(4) . . ? 
C47 O7 Cu4 108.5(4) . 1_646 ? 
C77 O11 Cu4 122.8(5) . . ? 
C96 O15 Cu3 124.4(4) . 1_464 ? 
Cu1 Cu1 N2 69.3(6) 2_656 2_656 ? 
Cu1 Cu1 O2 91.4(4) 2_656 2_656 ? 
N2 Cu1 O2 87.3(8) 2_656 2_656 ? 
Cu1 Cu1 O1 102.5(3) 2_656 . ? 
N2 Cu1 O1 90.2(7) 2_656 . ? 
O2 Cu1 O1 164.0(4) 2_656 . ? 
Cu1 Cu1 N2 62.0(2) 2_656 . ? 
N2 Cu1 N2 131.3(5) 2_656 . ? 
O2 Cu1 N2 93.6(5) 2_656 . ? 
O1 Cu1 N2 99.8(4) . . ? 
Cu1 Cu1 C9 94.3(2) 2_656 . ? 
N2 Cu1 C9 157.3(6) 2_656 . ? 
O2 Cu1 C9 109.4(5) 2_656 . ? 
O1 Cu1 C9 77.7(4) . . ? 
N2 Cu1 C9 35.94(10) . . ? 
C3 S1 C6 103.9(5) . . ? 
C11 O1 Cu1 106.5(8) . . ? 
C11 O2 Cu1 115.1(7) . 2_656 ? 
O1 C11 O2 122.3(11) . . ? 
O1 C11 C12 118.0(11) . . ? 
O2 C11 C12 119.7(10) . . ? 
C1 N1 C5 120.0 . . ? 
C2 C1 N1 120.0 . . ? 
C2 C1 H1 120.0 . . ? 
N1 C1 H1 120.0 . . ? 
C3 C2 C1 120.0 . . ? 
C3 C2 H2 120.0 . . ? 
C1 C2 H2 120.0 . . ? 
C2 C3 C4 120.0 . . ? 
C2 C3 S1 112.6(5) . . ? 
C4 C3 S1 126.6(6) . . ? 
C5 C4 C3 120.0 . . ? 
C5 C4 H4 120.0 . . ? 
C3 C4 H4 120.0 . . ? 
C4 C5 N1 120.0 . . ? 
C4 C5 H5 120.0 . . ? 
N1 C5 H5 120.0 . . ? 
C7 C6 C10 120.0 . . ? 
C7 C6 S1 118.4(5) . . ? 
C10 C6 S1 121.5(5) . . ? 
C6 C7 C8 120.0 . . ? 
C6 C7 H7 120.0 . . ? 
C8 C7 H7 120.0 . . ? 
N2 C8 C7 120.0 . . ? 
N2 C8 H8 120.0 . . ? 
C7 C8 H8 120.0 . . ? 
C8 N2 C9 120.0 . . ? 
C8 N2 Cu1 119.3(4) . 2_656 ? 
C9 N2 Cu1 120.7(4) . 2_656 ? 
C8 N2 Cu1 151.4(4) . . ? 
C9 N2 Cu1 78.0(4) . . ? 
Cu1 N2 Cu1 48.75(18) 2_656 . ? 
N2 C9 C10 120.0 . . ? 
N2 C9 Cu1 66.1(4) . . ? 
C10 C9 Cu1 157.8(4) . . ? 
N2 C9 H9 120.0 . . ? 
C10 C9 H9 120.0 . . ? 
Cu1 C9 H9 58.7 . . ? 
C9 C10 C6 120.0 . . ? 
C9 C10 H10 120.0 . . ? 
C6 C10 H10 120.0 . . ? 
O2A Cu1A N2A 91.0(7) 2_656 . ? 
O2A Cu1A O1A 178.5(7) 2_656 . ? 
N2A Cu1A O1A 90.5(5) . . ? 
O2A Cu1A Cu1A 92.4(8) 2_656 2_656 ? 
N2A Cu1A Cu1A 80.3(6) . 2_656 ? 
O1A Cu1A Cu1A 88.0(6) . 2_656 ? 
C3A S1A C6A 102.3(6) . . ? 
C11A O1A Cu1A 105.7(8) . . ? 
C11A O2A Cu1A 128.1(9) . 2_656 ? 
O1A C11A O2A 125.7(11) . . ? 
O1A C11A C12 118.2(10) . . ? 
O2A C11A C12 116.1(8) . . ? 
C1A N1A C5A 120.0 . . ? 
N1A C1A C2A 120.0 . . ? 
N1A C1A H1A 120.0 . . ? 
C2A C1A H1A 120.0 . . ? 
C1A C2A C3A 120.0 . . ? 
C1A C2A H2A 120.0 . . ? 
C3A C2A H2A 120.0 . . ? 
C4A C3A C2A 120.0 . . ? 
C4A C3A S1A 124.5(6) . . ? 
C2A C3A S1A 115.5(6) . . ? 
C3A C4A C5A 120.0 . . ? 
C3A C4A H4A 120.0 . . ? 
C5A C4A H4A 120.0 . . ? 
C4A C5A N1A 120.0 . . ? 
C4A C5A H5A 120.0 . . ? 
N1A C5A H5A 120.0 . . ? 
C7A C6A C10A 120.0 . . ? 
C7A C6A S1A 116.0(6) . . ? 
C10A C6A S1A 123.3(6) . . ? 
C6A C7A C8A 120.0 . . ? 
C6A C7A H7A 120.0 . . ? 
C8A C7A H7A 120.0 . . ? 
N2A C8A C7A 120.0 . . ? 
N2A C8A H8A 120.0 . . ? 
C7A C8A H8A 120.0 . . ? 
C9A N2A C8A 120.0 . . ? 
C9A N2A Cu1A 114.9(5) . . ? 
C8A N2A Cu1A 124.4(5) . . ? 
C10A C9A N2A 120.0 . . ? 
C10A C9A H9A 120.0 . . ? 
N2A C9A H9A 120.0 . . ? 
C9A C10A C6A 120.0 . . ? 
C9A C10A H10A 120.0 . . ? 
C6A C10A H10A 120.0 . . ? 
C24 N3 C20 114.2(5) . . ? 
C24 N3 C19 122.7(5) . . ? 
C20 N3 C19 123.1(5) . . ? 
C27 N4 C28 118.1(6) . . ? 
C27 N4 Cu4 121.4(4) . . ? 
C28 N4 Cu4 120.4(4) . . ? 
C49 N7 C53 132.0(10) . . ? 
C49 N7 C48 111.6(9) . . ? 
C53 N7 C48 116.4(10) . . ? 
C57 N8 C56 120.3(8) . . ? 
C57 N8 Cu3 122.5(7) . . ? 
C56 N8 Cu3 117.0(6) . . ? 
C82 N11 C78 117.1(6) . . ? 
C82 N11 Cu4 123.7(4) . . ? 
C78 N11 Cu4 118.9(5) . . ? 
C85 N12 C86 122.2(6) . . ? 
C85 N12 C88 117.2(5) . . ? 
C86 N12 C88 120.6(6) . . ? 
C13 C12 C11 116.1(8) . . ? 
C13 C12 C17 119.1(6) . . ? 
C11 C12 C17 124.7(8) . . ? 
C13 C12 C11A 121.7(7) . . ? 
C11 C12 C11A 7.7(11) . . ? 
C17 C12 C11A 119.1(6) . . ? 
C12 C13 C14 118.7(6) . . ? 
C12 C13 H13 120.7 . . ? 
C14 C13 H13 120.7 . . ? 
C15 C14 C13 121.0(6) . . ? 
C15 C14 C19 121.5(5) . . ? 
C13 C14 C19 117.5(6) . . ? 
C14 C15 C16 120.1(6) . . ? 
C14 C15 H15 119.9 . . ? 
C16 C15 H15 119.9 . . ? 
C17 C16 C15 119.8(6) . . ? 
C17 C16 C18 120.2(5) . . ? 
C15 C16 C18 120.0(6) . . ? 
C16 C17 C12 121.2(6) . . ? 
C16 C17 H17 119.4 . . ? 
C12 C17 H17 119.4 . . ? 
O3 C18 O4 122.4(7) . . ? 
O3 C18 C16 120.7(6) . . ? 
O4 C18 C16 116.9(5) . . ? 
N3 C19 C14 111.9(5) . . ? 
N3 C19 H19A 109.2 . . ? 
C14 C19 H19A 109.2 . . ? 
N3 C19 H19B 109.2 . . ? 
C14 C19 H19B 109.2 . . ? 
H19A C19 H19B 107.9 . . ? 
C21 C20 N3 123.6(6) . . ? 
C21 C20 H20 118.2 . . ? 
N3 C20 H20 118.2 . . ? 
C20 C21 C22 122.5(6) . . ? 
C20 C21 H21 118.7 . . ? 
C22 C21 H21 118.7 . . ? 
C21 C22 C23 115.0(6) . . ? 
C21 C22 C25 123.2(6) . . ? 
C23 C22 C25 121.7(6) . . ? 
C24 C23 C22 120.8(6) . . ? 
C24 C23 H23 119.6 . . ? 
C22 C23 H23 119.6 . . ? 
C23 C24 N3 123.7(6) . . ? 
C23 C24 H24 118.1 . . ? 
N3 C24 H24 118.1 . . ? 
C26 C25 C22 120.3(6) . . ? 
C26 C25 C29 116.1(6) . . ? 
C22 C25 C29 123.6(6) . . ? 
C27 C26 C25 119.7(6) . . ? 
C27 C26 H26 120.1 . . ? 
C25 C26 H26 120.1 . . ? 
N4 C27 C26 123.4(6) . . ? 
N4 C27 H27 118.3 . . ? 
C26 C27 H27 118.3 . . ? 
C29 C28 N4 122.0(6) . . ? 
C29 C28 H28 119.0 . . ? 
N4 C28 H28 119.0 . . ? 
C28 C29 C25 120.6(6) . . ? 
C28 C29 H29 119.7 . . ? 
C25 C29 H29 119.7 . . ? 
C42 C41 C46 120.0 . . ? 
C42 C41 C40A 131.0(8) . . ? 
C46 C41 C40A 106.2(8) . . ? 
C42 C41 C40 106.5(7) . . ? 
C46 C41 C40 132.1(7) . . ? 
C40A C41 C40 37.8(8) . . ? 
C41 C42 C43 120.0 . . ? 
C41 C42 H42 120.0 . . ? 
C43 C42 H42 120.0 . . ? 
C44 C43 C42 120.0 . . ? 
C44 C43 C47 120.5(4) . . ? 
C42 C43 C47 119.5(4) . . ? 
C43 C44 C45 120.0 . . ? 
C43 C44 H44 120.0 . . ? 
C45 C44 H44 120.0 . . ? 
C46 C45 C44 120.0 . . ? 
C46 C45 C48 125.0(7) . . ? 
C44 C45 C48 115.0(7) . . ? 
C45 C46 C41 120.0 . . ? 
C45 C46 H46 120.0 . . ? 
C41 C46 H46 120.0 . . ? 
O8 C47 O7 124.2(6) . . ? 
O8 C47 C43 119.8(5) . . ? 
O7 C47 C43 116.0(6) . . ? 
C45 C48 N7 108.5(7) . . ? 
C45 C48 H48A 110.0 . . ? 
N7 C48 H48A 110.0 . . ? 
C45 C48 H48B 110.0 . . ? 
N7 C48 H48B 110.0 . . ? 
H48A C48 H48B 108.4 . . ? 
N7 C49 C50 116.9(10) . . ? 
N7 C49 H49 121.5 . . ? 
C50 C49 H49 121.5 . . ? 
C51 C50 C49 115.2(10) . . ? 
C51 C50 H50 122.4 . . ? 
C49 C50 H50 122.4 . . ? 
C52 C51 C50 121.8(10) . . ? 
C52 C51 C54 121.5(8) . . ? 
C50 C51 C54 116.5(9) . . ? 
C51 C52 C53 116.1(10) . . ? 
C51 C52 H52 122.0 . . ? 
C53 C52 H52 122.0 . . ? 
N7 C53 C52 117.3(11) . . ? 
N7 C53 H53 121.3 . . ? 
C52 C53 H53 121.3 . . ? 
C55 C54 C58 119.1(8) . . ? 
C55 C54 C51 122.5(8) . . ? 
C58 C54 C51 118.4(8) . . ? 
C54 C55 C56 120.8(8) . . ? 
C54 C55 H55 119.6 . . ? 
C56 C55 H55 119.6 . . ? 
N8 C56 C55 120.0(8) . . ? 
N8 C56 H56 120.0 . . ? 
C55 C56 H56 120.0 . . ? 
N8 C57 C58 121.7(9) . . ? 
N8 C57 H57 119.1 . . ? 
C58 C57 H57 119.1 . . ? 
C54 C58 C57 117.7(9) . . ? 
C54 C58 H58 121.1 . . ? 
C57 C58 H58 121.1 . . ? 
C59 N9 C63 120.0 . . ? 
C59 N9 Cu3 117.8(4) . . ? 
C63 N9 Cu3 122.1(4) . . ? 
N9 C59 C60 120.0 . . ? 
N9 C59 H59 120.0 . . ? 
C60 C59 H59 120.0 . . ? 
C61 C60 C59 120.0 . . ? 
C61 C60 H60 120.0 . . ? 
C59 C60 H60 120.0 . . ? 
C60 C61 C62 120.0 . . ? 
C60 C61 C64 120.4(6) . . ? 
C62 C61 C64 119.3(6) . . ? 
C63 C62 C61 120.0 . . ? 
C63 C62 H62 120.0 . . ? 
C61 C62 H62 120.0 . . ? 
C62 C63 N9 120.0 . . ? 
C62 C63 H63 120.0 . . ? 
N9 C63 H63 120.0 . . ? 
C65 C64 C68 120.0 . . ? 
C65 C64 C61 119.6(6) . . ? 
C68 C64 C61 120.4(6) . . ? 
C64 C65 C66 120.0 . . ? 
C64 C65 H65 120.0 . . ? 
C66 C65 H65 120.0 . . ? 
N10 C66 C65 120.0 . . ? 
N10 C66 H66 120.0 . . ? 
C65 C66 H66 120.0 . . ? 
C66 N10 C67 120.0 . . ? 
C66 N10 C69 118.1(6) . . ? 
C67 N10 C69 121.7(6) . . ? 
C68 C67 N10 120.0 . . ? 
C68 C67 H67 120.0 . . ? 
N10 C67 H67 120.0 . . ? 
C67 C68 C64 120.0 . . ? 
C67 C68 H68 120.0 . . ? 
C64 C68 H68 120.0 . . ? 
C70 C69 N10 115.3(7) . . ? 
C70 C69 H69A 108.4 . . ? 
N10 C69 H69A 108.4 . . ? 
C70 C69 H69B 108.4 . . ? 
N10 C69 H69B 108.4 . . ? 
H69A C69 H69B 107.5 . . ? 
C71 C70 C69 121.9(9) . . ? 
C71 C70 C75 119.0(8) . . ? 
C69 C70 C75 118.1(8) . . ? 
C70 C71 C72 122.4(8) . . ? 
C70 C71 H71 118.8 . . ? 
C72 C71 H71 118.8 . . ? 
C73 C72 C76 122.5(8) . . ? 
C73 C72 C71 115.1(8) . . ? 
C76 C72 C71 122.4(8) . . ? 
C74 C73 C72 123.6(8) . . ? 
C74 C73 H73 118.2 . . ? 
C72 C73 H73 118.2 . . ? 
C73 C74 C75 119.8(8) . . ? 
C73 C74 C77 122.4(7) . . ? 
C75 C74 C77 117.7(7) . . ? 
C74 C75 C70 118.8(8) . . ? 
C74 C75 H75 120.6 . . ? 
C70 C75 H75 120.6 . . ? 
O10 C76 O9 122.7(7) . . ? 
O10 C76 C72 118.1(7) . . ? 
O9 C76 C72 119.2(8) . . ? 
O11 C77 O12 127.6(7) . . ? 
O11 C77 C74 113.5(6) . . ? 
O12 C77 C74 118.6(7) . . ? 
N11 C78 C79 121.7(6) . . ? 
N11 C78 H78 119.2 . . ? 
C79 C78 H78 119.2 . . ? 
C80 C79 C78 121.3(6) . . ? 
C80 C79 H79 119.4 . . ? 
C78 C79 H79 119.4 . . ? 
C79 C80 C81 115.0(6) . . ? 
C79 C80 C83 122.2(6) . . ? 
C81 C80 C83 122.7(6) . . ? 
C82 C81 C80 121.2(6) . . ? 
C82 C81 H81 119.4 . . ? 
C80 C81 H81 119.4 . . ? 
N11 C82 C81 123.6(6) . . ? 
N11 C82 H82 118.2 . . ? 
C81 C82 H82 118.2 . . ? 
C84 C83 C87 116.6(6) . . ? 
C84 C83 C80 121.4(6) . . ? 
C87 C83 C80 121.9(5) . . ? 
C83 C84 C85 119.8(6) . . ? 
C83 C84 H84 120.1 . . ? 
C85 C84 H84 120.1 . . ? 
N12 C85 C84 119.7(6) . . ? 
N12 C85 H85 120.2 . . ? 
C84 C85 H85 120.2 . . ? 
N12 C86 C87 121.1(7) . . ? 
N12 C86 H86 119.4 . . ? 
C87 C86 H86 119.4 . . ? 
C86 C87 C83 120.5(6) . . ? 
C86 C87 H87 119.7 . . ? 
C83 C87 H87 119.7 . . ? 
C89 C88 N12 109.1(5) . . ? 
C89 C88 H88A 109.9 . . ? 
N12 C88 H88A 109.9 . . ? 
C89 C88 H88B 109.9 . . ? 
N12 C88 H88B 109.9 . . ? 
H88A C88 H88B 108.3 . . ? 
C94 C89 C90 120.2(6) . . ? 
C94 C89 C88 119.9(6) . . ? 
C90 C89 C88 119.5(6) . . ? 
C91 C90 C89 119.6(6) . . ? 
C91 C90 H90 120.2 . . ? 
C89 C90 H90 120.2 . . ? 
C92 C91 C90 119.2(6) . . ? 
C92 C91 C95 120.8(5) . . ? 
C90 C91 C95 120.0(6) . . ? 
C93 C92 C91 121.0(6) . . ? 
C93 C92 H92 119.5 . . ? 
C91 C92 H92 119.5 . . ? 
C92 C93 C94 119.6(6) . . ? 
C92 C93 C96 121.8(5) . . ? 
C94 C93 C96 118.6(6) . . ? 
C89 C94 C93 120.0(6) . . ? 
C89 C94 H94 120.0 . . ? 
C93 C94 H94 120.0 . . ? 
O13 C95 O14 127.9(6) . . ? 
O13 C95 C91 117.2(5) . . ? 
O14 C95 C91 114.9(6) . . ? 
O16 C96 O15 124.3(6) . . ? 
O16 C96 C93 120.3(6) . . ? 
O15 C96 C93 115.3(5) . . ? 
Cu2 Cu2 O6 65.9(3) 2_747 . ? 
Cu2 Cu2 O6 64.4(3) 2_747 2_747 ? 
O6 Cu2 O6 130.3(2) . 2_747 ? 
Cu2 Cu2 N5 106.9(3) 2_747 . ? 
O6 Cu2 N5 103.7(4) . . ? 
O6 Cu2 N5 90.5(4) 2_747 . ? 
Cu2 Cu2 O5 124.1(3) 2_747 . ? 
O6 Cu2 O5 66.5(4) . . ? 
O6 Cu2 O5 149.5(4) 2_747 . ? 
N5 Cu2 O5 111.4(4) . . ? 
Cu2 Cu2 C40 95.8(4) 2_747 . ? 
O6 Cu2 C40 32.0(5) . . ? 
O6 Cu2 C40 157.4(5) 2_747 . ? 
N5 Cu2 C40 106.6(5) . . ? 
O5 Cu2 C40 35.0(5) . . ? 
O6 C40 O5 118.1(13) . . ? 
O6 C40 C41 113.6(12) . . ? 
O5 C40 C41 126.3(12) . . ? 
O6 C40 Cu2 56.6(7) . . ? 
O5 C40 Cu2 62.7(7) . . ? 
C41 C40 Cu2 153.5(11) . . ? 
C40 O5 Cu2 82.3(8) . . ? 
C40 O6 Cu2 91.3(9) . . ? 
C40 O6 Cu2 136.1(10) . 2_747 ? 
Cu2 O6 Cu2 49.7(2) . 2_747 ? 
C35 S2 C32 106.3(7) . . ? 
C30 N5 C34 120.0 . . ? 
C30 N5 Cu2 120.0(5) . . ? 
C34 N5 Cu2 119.9(5) . . ? 
C31 C30 N5 120.0 . . ? 
C31 C30 H30 120.0 . . ? 
N5 C30 H30 120.0 . . ? 
C32 C31 C30 120.0 . . ? 
C32 C31 H31 120.0 . . ? 
C30 C31 H31 120.0 . . ? 
C31 C32 C33 120.0 . . ? 
C31 C32 S2 119.8(6) . . ? 
C33 C32 S2 120.1(6) . . ? 
C34 C33 C32 120.0 . . ? 
C34 C33 H33 120.0 . . ? 
C32 C33 H33 120.0 . . ? 
C33 C34 N5 120.0 . . ? 
C33 C34 H34 120.0 . . ? 
N5 C34 H34 120.0 . . ? 
C36 C35 C39 120.0 . . ? 
C36 C35 S2 114.7(8) . . ? 
C39 C35 S2 124.9(8) . . ? 
C37 C36 C35 120.0 . . ? 
C37 C36 H36 120.0 . . ? 
C35 C36 H36 120.0 . . ? 
C36 C37 N6 120.0 . . ? 
C36 C37 H37 120.0 . . ? 
N6 C37 H37 120.0 . . ? 
C37 N6 C38 120.0 . . ? 
N6 C38 C39 120.0 . . ? 
N6 C38 H38 120.0 . . ? 
C39 C38 H38 120.0 . . ? 
C38 C39 C35 120.0 . . ? 
C38 C39 H39 120.0 . . ? 
C35 C39 H39 120.0 . . ? 
O5A Cu2A C34A 104.0(7) . . ? 
O5A Cu2A N5A 141.6(7) . . ? 
C34A Cu2A N5A 46.8(3) . . ? 
O5A Cu2A Cu2A 138.0(9) . 2_747 ? 
C34A Cu2A Cu2A 118.0(8) . 2_747 ? 
N5A Cu2A Cu2A 76.1(6) . 2_747 ? 
O5A Cu2A C40A 34.4(6) . . ? 
C34A Cu2A C40A 107.6(7) . . ? 
N5A Cu2A C40A 120.3(7) . . ? 
Cu2A Cu2A C40A 122.9(9) 2_747 . ? 
O5A Cu2A O6A 63.8(6) . . ? 
C34A Cu2A O6A 106.9(6) . . ? 
N5A Cu2A O6A 97.5(6) . . ? 
Cu2A Cu2A O6A 101.7(7) 2_747 . ? 
C40A Cu2A O6A 29.5(6) . . ? 
O5A Cu2A N5A 91.1(6) . 2_747 ? 
C34A Cu2A N5A 158.0(6) . 2_747 ? 
N5A Cu2A N5A 125.0(5) . 2_747 ? 
Cu2A Cu2A N5A 48.9(5) 2_747 2_747 ? 
C40A Cu2A N5A 93.8(7) . 2_747 ? 
O6A Cu2A N5A 94.0(5) . 2_747 ? 
O6A C40A O5A 132.0(18) . . ? 
O6A C40A C41 122.4(16) . . ? 
O5A C40A C41 102.0(13) . . ? 
O6A C40A Cu2A 79.0(11) . . ? 
O5A C40A Cu2A 53.0(9) . . ? 
C41 C40A Cu2A 149.8(11) . . ? 
C40A O5A Cu2A 92.6(11) . . ? 
C40A O6A Cu2A 71.5(11) . . ? 
C32A S2A C35A 106.9(5) . . ? 
C30A N5A C34A 120.0 . . ? 
C30A N5A Cu2A 169.6(6) . . ? 
C34A N5A Cu2A 66.5(5) . . ? 
C30A N5A Cu2A 121.8(5) . 2_747 ? 
C34A N5A Cu2A 116.4(5) . 2_747 ? 
Cu2A N5A Cu2A 55.0(5) . 2_747 ? 
N5A C30A C31A 120.0 . . ? 
N5A C30A H30A 120.0 . . ? 
C31A C30A H30A 120.0 . . ? 
C32A C31A C30A 120.0 . . ? 
C32A C31A H31A 120.0 . . ? 
C30A C31A H31A 120.0 . . ? 
C31A C32A C33A 120.0 . . ? 
C31A C32A S2A 116.5(6) . . ? 
C33A C32A S2A 123.4(6) . . ? 
C34A C33A C32A 120.0 . . ? 
C34A C33A H33A 120.0 . . ? 
C32A C33A H33A 120.0 . . ? 
C33A C34A N5A 120.0 . . ? 
C33A C34A Cu2A 169.5(6) . . ? 
N5A C34A Cu2A 66.7(5) . . ? 
C33A C34A H34A 120.0 . . ? 
N5A C34A H34A 120.0 . . ? 
Cu2A C34A H34A 54.0 . . ? 
C36A C35A C39A 120.0 . . ? 
C36A C35A S2A 115.3(6) . . ? 
C39A C35A S2A 124.7(6) . . ? 
C35A C36A C37A 120.0 . . ? 
C35A C36A H36A 120.0 . . ? 
C37A C36A H36A 120.0 . . ? 
N6A C37A C36A 120.0 . . ? 
N6A C37A H37A 120.0 . . ? 
C36A C37A H37A 120.0 . . ? 
C37A N6A C38A 120.0 . . ? 
C39A C38A N6A 120.0 . . ? 
C39A C38A H38A 120.0 . . ? 
N6A C38A H38A 120.0 . . ? 
C38A C39A C35A 120.0 . . ? 
C38A C39A H39A 120.0 . . ? 
C35A C39A H39A 120.0 . . ? 
 
_diffrn_measured_fraction_theta_max    0.985 
_diffrn_reflns_theta_full              26.37 
_diffrn_measured_fraction_theta_full   0.985 
_refine_diff_density_max    1.006 
_refine_diff_density_min   -4.933 
_refine_diff_density_rms    0.174 



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.019  0.008  0.492      1051       690 ' '
   2  0.212  0.288  0.712       713       476 ' '
_platon_squeeze_details
;
;
