# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_requested_category         FM
loop_
_publ_author_name
C.Nunez
R.Bastida
A.Macias
V.Laura
N.Newman
A.Rizzi
;
C.Brondino
;
P.Gonzalez
J.Capelo
C.Lodeiro
_publ_contact_author_name        C.Nunez
_publ_contact_author_email       ristina.nunez@usc.es

# Attachment 'ZnL5.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2010-09-02 at 14:21:12
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\archive.dat
# CIF files read : ba18cn1n

data_ba18cn1n
_database_code_depnum_ccdc_archive 'CCDC 780384'
#TrackingRef 'ZnL5.cif'

_audit_creation_date             2010-09-02T14:21:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C22 H40 N9 O12.50 S2 Zn2'
_chemical_formula_weight         825.49

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   17.0556(10)
_cell_length_b                   21.0516(8)
_cell_length_c                   9.1488(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3284.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.7654
_exptl_absorpt_correction_T_max  0.9518

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_number            11632
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         21.03
_diffrn_reflns_theta_full        21.03
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             1833
_reflns_number_gt                1056
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'BRUKER APEX'
_computing_cell_refinement       'BRUKER APEX'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_structure_solution    'SIR-92 (Altornare, et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0923P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1833
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Zn Zn 0.13149(7) 0.16454(4) 0.10974(12) 0.0535(5) Uani 1 1 d . . .
S1 S 0.2230(3) 0.25 -0.3749(5) 0.0788(14) Uani 1 2 d S . .
S2 S -0.0746(3) 0.25 0.4595(4) 0.0734(14) Uani 1 2 d S . .
N1 N 0.0487(5) 0.1058(3) 0.0065(10) 0.047(2) Uani 1 1 d . . .
N2 N 0.1765(5) 0.1559(3) -0.1161(9) 0.055(2) Uani 1 1 d . . .
N3 N 0.0345(5) 0.1634(3) 0.2644(9) 0.056(2) Uani 1 1 d . . .
O1 O 0.1717(6) 0.25 0.1552(11) 0.058(3) Uani 1 2 d S . .
O1W O 0.2078(4) 0.1054(3) 0.2215(8) 0.075(2) Uani 1 1 d . . .
C1 C -0.0188(8) 0.0955(4) 0.0731(13) 0.057(3) Uani 1 1 d . . .
C2 C -0.0804(7) 0.0661(4) 0.0026(13) 0.057(3) Uani 1 1 d . . .
H2 H -0.1283 0.0583 0.0525 0.069 Uiso 1 1 calc R . .
C3 C -0.0715(6) 0.0485(4) -0.1400(14) 0.058(3) Uani 1 1 d . . .
H3 H -0.1135 0.0288 -0.1908 0.07 Uiso 1 1 calc R . .
C4 C -0.0003(7) 0.0596(4) -0.2112(11) 0.052(3) Uani 1 1 d . . .
H4 H 0.0072 0.047 -0.3099 0.062 Uiso 1 1 calc R . .
C5 C 0.0591(6) 0.0893(3) -0.1341(13) 0.047(3) Uani 1 1 d . . .
C6 C 0.1396(6) 0.1019(4) -0.1920(11) 0.051(3) Uani 1 1 d . . .
H6A H 0.1724 0.0635 -0.1791 0.061 Uiso 1 1 calc R . .
H6B H 0.1364 0.1112 -0.2979 0.061 Uiso 1 1 calc R . .
C7 C 0.2579(6) 0.1645(4) -0.1499(14) 0.077(4) Uani 1 1 d . . .
H7A H 0.2859 0.1244 -0.1272 0.092 Uiso 1 1 calc R . .
H7B H 0.2792 0.1978 -0.0846 0.092 Uiso 1 1 calc R . .
C8 C 0.2761(7) 0.1825(4) -0.3047(16) 0.088(4) Uani 1 1 d . . .
H8A H 0.265 0.1455 -0.3681 0.106 Uiso 1 1 calc R . .
H8B H 0.3329 0.1916 -0.312 0.106 Uiso 1 1 calc R . .
C9 C -0.0171(8) 0.1823(4) 0.5190(12) 0.083(4) Uani 1 1 d . . .
H9A H 0.002 0.1904 0.6195 0.1 Uiso 1 1 calc R . .
H9B H -0.0515 0.1445 0.5224 0.1 Uiso 1 1 calc R . .
C10 C 0.0537(7) 0.1677(4) 0.4201(12) 0.075(3) Uani 1 1 d . . .
H10A H 0.0936 0.2013 0.4338 0.09 Uiso 1 1 calc R . .
H10B H 0.0773 0.127 0.4516 0.09 Uiso 1 1 calc R . .
C11 C -0.0224(6) 0.1124(4) 0.2321(11) 0.064(3) Uani 1 1 d . . .
H11A H -0.0759 0.1268 0.2573 0.077 Uiso 1 1 calc R . .
H11B H -0.0101 0.0745 0.2919 0.077 Uiso 1 1 calc R . .
N1N N -0.0181(9) 0.25 -0.0519(16) 0.050(3) Uani 1 2 d S . .
O1N O 0.0526(7) 0.25 -0.0434(11) 0.061(3) Uani 1 2 d S . .
O2N O -0.0600(7) 0.25 0.0654(13) 0.076(3) Uani 1 2 d S . .
O3N O -0.0513(8) 0.25 -0.1663(14) 0.111(5) Uani 1 2 d S . .
N2N N 0.3230(7) 0.4981(4) 0.0159(10) 0.061(3) Uani 1 1 d . . .
O4N O 0.2575(7) 0.5155(5) 0.0099(14) 0.161(5) Uani 1 1 d . . .
O5N O 0.3771(6) 0.5223(5) -0.0463(11) 0.140(5) Uani 1 1 d . . .
O6N O 0.3359(5) 0.4538(4) 0.0967(10) 0.103(3) Uani 1 1 d . . .
O2W O -0.1983(17) 0.2906(11) 0.183(3) 0.083(10) Uani 0.25 1 d P . .
H2N H 0.156(6) 0.197(5) -0.152(11) 0.1 Uiso 1 1 d . . .
H3N H 0.012(6) 0.196(4) 0.183(11) 0.1 Uiso 1 1 d . . .
H1O H 0.212(10) 0.25 0.22(2) 0.125 Uiso 1 2 d S . .

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
Zn 0.0565(8) 0.0330(6) 0.0710(9) -0.0045(6) -0.0088(7) 0.0012(6)
S1 0.062(3) 0.060(2) 0.114(4) 0 0.020(3) 0
S2 0.105(4) 0.054(2) 0.062(3) 0 0.025(3) 0
N1 0.054(6) 0.030(4) 0.057(7) 0.001(4) 0.001(5) 0.009(4)
N2 0.049(6) 0.040(4) 0.076(6) -0.006(4) 0.008(5) -0.005(4)
N3 0.081(7) 0.035(4) 0.051(6) 0.001(4) 0.000(5) -0.001(5)
O1 0.058(7) 0.034(5) 0.080(8) 0 -0.022(5) 0
O1W 0.086(6) 0.049(4) 0.090(6) -0.001(4) -0.016(4) 0.019(4)
C1 0.067(9) 0.026(5) 0.078(10) 0.010(6) 0.001(8) 0.006(6)
C2 0.063(9) 0.038(6) 0.071(9) 0.008(6) 0.004(7) 0.007(6)
C3 0.050(8) 0.021(5) 0.103(11) 0.017(6) -0.019(7) -0.005(5)
C4 0.082(9) 0.022(5) 0.052(7) 0.004(5) -0.021(7) 0.003(6)
C5 0.061(8) 0.014(4) 0.065(8) 0.010(5) -0.013(7) 0.003(5)
C6 0.057(8) 0.027(5) 0.069(7) -0.002(5) 0.002(6) -0.006(5)
C7 0.048(8) 0.044(6) 0.138(12) -0.012(7) -0.002(7) 0.001(6)
C8 0.061(9) 0.050(7) 0.153(13) 0.001(7) 0.030(9) 0.011(6)
C9 0.133(12) 0.060(7) 0.057(8) 0.013(6) 0.013(8) 0.006(7)
C10 0.105(10) 0.055(6) 0.065(9) 0.007(6) -0.003(7) 0.020(7)
C11 0.079(9) 0.033(6) 0.081(9) -0.005(5) 0.025(7) -0.001(6)
N1N 0.058(11) 0.027(6) 0.064(11) 0 -0.016(9) 0
O1N 0.051(8) 0.042(5) 0.091(8) 0 -0.009(7) 0
O2N 0.079(9) 0.052(6) 0.096(9) 0 0.019(8) 0
O3N 0.087(10) 0.184(12) 0.061(8) 0 -0.031(8) 0
N2N 0.079(8) 0.032(5) 0.070(7) -0.007(5) -0.003(6) -0.006(6)
O4N 0.100(8) 0.170(10) 0.212(13) 0.030(9) -0.030(8) 0.067(8)
O5N 0.162(10) 0.125(8) 0.131(9) -0.050(6) 0.077(8) -0.080(8)
O6N 0.105(7) 0.077(6) 0.126(8) 0.009(5) -0.027(6) 0.006(5)
O2W 0.07(2) 0.060(15) 0.12(3) -0.021(16) 0.05(2) -0.009(15)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Zn O1 1.970(4) . ?
Zn O1W 2.070(6) . ?
Zn N1 2.101(8) . ?
Zn N3 2.177(8) . ?
Zn N2 2.211(8) . ?
Zn O1N 2.647(8) . ?
S1 C8 1.803(11) . ?
S1 C8 1.803(11) 8_565 ?
S2 C9 1.812(11) 8_565 ?
S2 C9 1.812(11) . ?
N1 C1 1.321(12) . ?
N1 C5 1.344(11) . ?
N2 C7 1.435(12) . ?
N2 C6 1.474(10) . ?
N3 C10 1.464(12) . ?
N3 C11 1.476(11) . ?
O1 Zn 1.970(4) 8_565 ?
C1 C2 1.379(13) . ?
C1 C11 1.499(13) . ?
C2 C3 1.365(13) . ?
C3 C4 1.397(13) . ?
C4 C5 1.384(12) . ?
C5 C6 1.495(12) . ?
C7 C8 1.499(15) . ?
C9 C10 1.540(14) . ?
N1N O3N 1.190(14) . ?
N1N O1N 1.208(14) . ?
N1N O2N 1.289(14) . ?
N2N O4N 1.178(11) . ?
N2N O5N 1.197(11) . ?
N2N O6N 1.210(10) . ?
O2W O2W 1.71(5) 8_565 ?

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
O1 Zn O1W 103.0(3) . . ?
O1 Zn N1 150.1(3) . . ?
O1W Zn N1 106.9(3) . . ?
O1 Zn N3 97.9(4) . . ?
O1W Zn N3 98.6(3) . . ?
N1 Zn N3 77.0(3) . . ?
O1 Zn N2 98.7(4) . . ?
O1W Zn N2 101.2(3) . . ?
N1 Zn N2 76.4(3) . . ?
N3 Zn N2 150.5(3) . . ?
O1 Zn O1N 70.6(3) . . ?
O1W Zn O1N 171.5(3) . . ?
N1 Zn O1N 79.7(2) . . ?
N3 Zn O1N 88.0(3) . . ?
N2 Zn O1N 74.8(3) . . ?
C8 S1 C8 104.0(8) . 8_565 ?
C9 S2 C9 103.6(8) 8_565 . ?
C1 N1 C5 120.9(9) . . ?
C1 N1 Zn 118.4(8) . . ?
C5 N1 Zn 119.6(7) . . ?
C7 N2 C6 114.1(8) . . ?
C7 N2 Zn 121.8(7) . . ?
C6 N2 Zn 110.9(6) . . ?
C10 N3 C11 112.8(8) . . ?
C10 N3 Zn 117.5(7) . . ?
C11 N3 Zn 112.1(6) . . ?
Zn O1 Zn 131.9(5) . 8_565 ?
N1 C1 C2 121.5(11) . . ?
N1 C1 C11 116.4(11) . . ?
C2 C1 C11 121.9(12) . . ?
C3 C2 C1 118.9(11) . . ?
C2 C3 C4 119.8(10) . . ?
C5 C4 C3 118.3(10) . . ?
N1 C5 C4 120.6(10) . . ?
N1 C5 C6 114.5(9) . . ?
C4 C5 C6 124.9(11) . . ?
N2 C6 C5 111.2(8) . . ?
N2 C7 C8 115.8(10) . . ?
C7 C8 S1 115.7(8) . . ?
C10 C9 S2 113.9(7) . . ?
N3 C10 C9 114.1(10) . . ?
N3 C11 C1 109.9(8) . . ?
O3N N1N O1N 122.1(16) . . ?
O3N N1N O2N 117.9(15) . . ?
O1N N1N O2N 119.9(14) . . ?
N1N O1N Zn 122.8(6) . . ?
O4N N2N O5N 125.1(12) . . ?
O4N N2N O6N 116.2(12) . . ?
O5N N2N O6N 118.6(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O1N 1.00(9) 2.31(10) 2.971(12) 123(7) .
N3 H3N O2N 1.09(10) 1.99(10) 3.039(12) 162(8) .
N3 H3N O1N 1.09(10) 2.46(10) 3.369(11) 141(7) .
O1 H1O O2W 0.88(17) 1.99(15) 2.80(3) 153(6) 6_656
O1 H1O O2W 0.88(17) 1.99(15) 2.80(3) 153(6) 3


data_ba22cn1n
_database_code_depnum_ccdc_archive 'CCDC 780385'
#TrackingRef '- Revised cif CuL.cif'

_audit_creation_date             2010-09-03T11:08:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         '[Cu2(C22H34N6S2)(mu-OH)(CH3NO2)2](BF4)3.H2O'
_chemical_formula_sum            'C0 C24 H43 B3 Cu2 F12 N8 O6 S2'
_chemical_formula_weight         991.29

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.711(5)
_cell_length_b                   12.273(5)
_cell_length_c                   16.182(5)
_cell_angle_alpha                67.947(5)
_cell_angle_beta                 86.665(5)
_cell_angle_gamma                70.868(5)
_cell_volume                     1857.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1990
_cell_measurement_theta_min      2.7305
_cell_measurement_theta_max      19.3475

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_T_max  0.8867

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_number            40182
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             9162
_reflns_number_gt                8044
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'BRUKER APEX'
_computing_cell_refinement       'BRUKER APEX'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_structure_solution    'SIR-92 (Altornare, et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0302P)^2^+1.0326P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9162
_refine_ls_number_parameters     574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_restrained_S_all      1.07
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.810489(18) 0.442103(16) 0.186295(12) 0.00992(5) Uani 1 1 d . . .
Cu2 Cu 0.825393(18) 0.130106(16) 0.290569(12) 0.00996(5) Uani 1 1 d . . .
O1 O 0.74679(12) 0.30508(10) 0.23202(7) 0.0119(2) Uani 1 1 d . . .
O1W O 0.47048(13) 0.42813(13) 0.20374(9) 0.0233(3) Uani 1 1 d . . .
S1 S 0.89388(4) 0.16111(3) 0.44056(2) 0.01312(8) Uani 1 1 d . . .
S2 S 0.93061(4) 0.36987(3) 0.05337(2) 0.01212(8) Uani 1 1 d . . .
N1 N 0.86310(13) 0.58836(11) 0.14908(8) 0.0113(2) Uani 1 1 d . . .
N2 N 0.96102(13) 0.37999(12) 0.28692(8) 0.0115(3) Uani 1 1 d . . .
N3 N 0.66636(14) 0.09263(12) 0.35987(9) 0.0133(3) Uani 1 1 d . . .
N4 N 0.90184(13) -0.04972(11) 0.34097(8) 0.0104(2) Uani 1 1 d . . .
N5 N 1.00081(13) 0.11058(12) 0.22370(8) 0.0109(2) Uani 1 1 d . . .
N6 N 0.65837(14) 0.55751(12) 0.08906(9) 0.0129(3) Uani 1 1 d . . .
C1 C 0.78341(16) 0.69543(14) 0.09003(10) 0.0130(3) Uani 1 1 d . . .
C2 C 0.81450(17) 0.80402(14) 0.06627(11) 0.0163(3) Uani 1 1 d . . .
H2 H 0.7585 0.8802 0.0239 0.02 Uiso 1 1 calc R . .
C3 C 0.92870(17) 0.79923(15) 0.10553(11) 0.0178(3) Uani 1 1 d . . .
H3 H 0.9509 0.8729 0.0907 0.021 Uiso 1 1 calc R . .
C4 C 1.01117(17) 0.68679(15) 0.16677(11) 0.0164(3) Uani 1 1 d . . .
H4 H 1.0901 0.6824 0.1936 0.02 Uiso 1 1 calc R . .
C5 C 0.97494(16) 0.58185(14) 0.18733(10) 0.0126(3) Uani 1 1 d . . .
C6 C 1.05320(16) 0.45176(14) 0.24863(10) 0.0142(3) Uani 1 1 d . . .
H6A H 1.1187 0.4102 0.2149 0.017 Uiso 1 1 calc R . .
H6B H 1.1018 0.4549 0.2974 0.017 Uiso 1 1 calc R . .
C7 C 0.91049(16) 0.39804(14) 0.37010(10) 0.0142(3) Uani 1 1 d . . .
H7A H 0.8652 0.488 0.3562 0.017 Uiso 1 1 calc R . .
H7B H 0.9864 0.3693 0.4139 0.017 Uiso 1 1 calc R . .
C8 C 0.81479(16) 0.32814(14) 0.41185(10) 0.0140(3) Uani 1 1 d . . .
H8A H 0.7367 0.3591 0.3693 0.017 Uiso 1 1 calc R . .
H8B H 0.7837 0.3438 0.4665 0.017 Uiso 1 1 calc R . .
C9 C 0.75923(17) 0.10689(15) 0.49268(10) 0.0168(3) Uani 1 1 d . . .
H9A H 0.7934 0.0148 0.5205 0.02 Uiso 1 1 calc R . .
H9B H 0.7311 0.1384 0.5412 0.02 Uiso 1 1 calc R . .
C10 C 0.63807(16) 0.14567(15) 0.43031(11) 0.0160(3) Uani 1 1 d . . .
H10A H 0.5679 0.1184 0.466 0.019 Uiso 1 1 calc R . .
H10B H 0.604 0.2377 0.4015 0.019 Uiso 1 1 calc R . .
C11 C 0.68682(16) -0.04358(14) 0.39487(11) 0.0155(3) Uani 1 1 d . . .
H11A H 0.6215 -0.0586 0.3633 0.019 Uiso 1 1 calc R . .
H11B H 0.6713 -0.0723 0.4593 0.019 Uiso 1 1 calc R . .
C12 C 0.82479(15) -0.11756(14) 0.38247(10) 0.0119(3) Uani 1 1 d . . .
C13 C 0.87137(16) -0.24627(14) 0.40946(10) 0.0139(3) Uani 1 1 d . . .
H13 H 0.8171 -0.2946 0.4395 0.017 Uiso 1 1 calc R . .
C14 C 0.99941(17) -0.30260(14) 0.39144(10) 0.0152(3) Uani 1 1 d . . .
H14 H 1.0333 -0.3905 0.4089 0.018 Uiso 1 1 calc R . .
C15 C 1.07831(16) -0.23088(14) 0.34794(10) 0.0139(3) Uani 1 1 d . . .
H15 H 1.166 -0.2688 0.3354 0.017 Uiso 1 1 calc R . .
C16 C 1.02620(15) -0.10340(14) 0.32353(10) 0.0108(3) Uani 1 1 d . . .
C17 C 1.09797(15) -0.01182(14) 0.27975(10) 0.0129(3) Uani 1 1 d . . .
H17A H 1.1445 -0.0017 0.326 0.015 Uiso 1 1 calc R . .
H17B H 1.1648 -0.0432 0.242 0.015 Uiso 1 1 calc R . .
C18 C 0.98505(16) 0.11475(14) 0.13161(10) 0.0139(3) Uani 1 1 d . . .
H18A H 0.959 0.043 0.1351 0.017 Uiso 1 1 calc R . .
H18B H 1.0714 0.1065 0.1047 0.017 Uiso 1 1 calc R . .
C19 C 0.88259(16) 0.23378(14) 0.07173(10) 0.0133(3) Uani 1 1 d . . .
H19A H 0.7967 0.2435 0.0993 0.016 Uiso 1 1 calc R . .
H19B H 0.8705 0.2282 0.0134 0.016 Uiso 1 1 calc R . .
C20 C 0.79210(16) 0.48719(14) -0.02418(10) 0.0147(3) Uani 1 1 d . . .
H20A H 0.8113 0.5665 -0.0496 0.018 Uiso 1 1 calc R . .
H20B H 0.785 0.461 -0.0741 0.018 Uiso 1 1 calc R . .
C21 C 0.65951(16) 0.51050(14) 0.01683(10) 0.0146(3) Uani 1 1 d . . .
H21A H 0.5895 0.572 -0.0305 0.017 Uiso 1 1 calc R . .
H21B H 0.6388 0.4319 0.0414 0.017 Uiso 1 1 calc R . .
C22 C 0.66064(16) 0.68787(14) 0.05490(11) 0.0158(3) Uani 1 1 d . . .
H22A H 0.5814 0.7408 0.073 0.019 Uiso 1 1 calc R . .
H22B H 0.6566 0.7206 -0.0112 0.019 Uiso 1 1 calc R . .
F1 F 0.20201(10) 0.16137(9) 0.34060(7) 0.0223(2) Uani 1 1 d . . .
F2 F 0.38599(10) 0.03244(9) 0.30482(7) 0.0262(2) Uani 1 1 d . . .
F3 F 0.38035(12) 0.23070(12) 0.28968(9) 0.0401(3) Uani 1 1 d . . .
F4 F 0.24698(11) 0.20185(10) 0.19529(7) 0.0286(2) Uani 1 1 d . . .
F5 F 0.32872(11) 0.31391(9) 0.43578(7) 0.0262(2) Uani 1 1 d . . .
F6 F 0.29704(11) 0.51302(10) 0.33984(7) 0.0272(2) Uani 1 1 d . . .
F7 F 0.26816(11) 0.47043(10) 0.48826(7) 0.0269(2) Uani 1 1 d . . .
F8 F 0.47533(11) 0.41039(10) 0.44127(8) 0.0279(2) Uani 1 1 d . . .
B1 B 0.30574(19) 0.15691(18) 0.28245(13) 0.0192(4) Uani 1 1 d . . .
B2 B 0.3431(2) 0.42743(17) 0.42683(13) 0.0182(4) Uani 1 1 d . . .
B3 B 0.70298(19) 0.17071(17) 0.90481(12) 0.0157(4) Uani 1 1 d . . .
F9 F 0.5997(10) 0.1261(10) 0.8920(8) 0.0292(13) Uani 0.68(3) 1 d P A 1
F10 F 0.6428(8) 0.2882(6) 0.9084(6) 0.0301(11) Uani 0.68(3) 1 d P A 1
F11 F 0.7816(8) 0.1812(7) 0.8333(6) 0.0350(13) Uani 0.68(3) 1 d P A 1
F12 F 0.7767(13) 0.0898(5) 0.9831(4) 0.0374(17) Uani 0.68(3) 1 d P A 1
F9' F 0.8209(11) 0.0857(8) 0.9585(14) 0.031(2) Uani 0.32(3) 1 d P A 2
F10' F 0.6483(15) 0.2614(19) 0.9379(15) 0.033(3) Uani 0.32(3) 1 d P A 2
F11' F 0.738(2) 0.217(2) 0.8215(8) 0.049(3) Uani 0.32(3) 1 d P A 2
F12' F 0.627(2) 0.105(2) 0.9068(16) 0.030(3) Uani 0.32(3) 1 d P A 2
O1S O 0.55626(14) 0.20750(12) 0.12790(10) 0.0297(3) Uani 1 1 d . . .
O2S O 0.72068(13) 0.03812(12) 0.18605(8) 0.0249(3) Uani 1 1 d . . .
N1S N 0.60984(14) 0.09597(13) 0.14752(9) 0.0163(3) Uani 1 1 d . . .
C1S C 0.53729(18) 0.02598(16) 0.12382(12) 0.0199(3) Uani 1 1 d . . .
H1S1 H 0.4451 0.0516 0.1391 0.03 Uiso 1 1 calc R . .
H1S2 H 0.5796 -0.0635 0.1572 0.03 Uiso 1 1 calc R . .
H1S3 H 0.5393 0.0437 0.0595 0.03 Uiso 1 1 calc R . .
O3S O 0.67088(14) 0.72395(13) 0.28308(9) 0.0292(3) Uani 1 1 d . . .
O4S O 0.60142(13) 0.58648(12) 0.26591(8) 0.0249(3) Uani 1 1 d . . .
N2S N 0.58889(14) 0.67126(13) 0.29195(9) 0.0178(3) Uani 1 1 d . . .
C2S C 0.46790(19) 0.71065(18) 0.33730(14) 0.0267(4) Uani 1 1 d . . .
H2S1 H 0.4497 0.7971 0.3311 0.04 Uiso 1 1 calc R . .
H2S2 H 0.4814 0.6566 0.4008 0.04 Uiso 1 1 calc R . .
H2S3 H 0.3927 0.7043 0.3099 0.04 Uiso 1 1 calc R . .
H1O H 0.673(3) 0.330(2) 0.2274(17) 0.04 Uiso 1 1 d . . .
H1W H 0.442(3) 0.371(2) 0.2239(17) 0.04 Uiso 1 1 d . . .
H2W H 0.436(3) 0.468(2) 0.2302(17) 0.04 Uiso 1 1 d . . .
H2N H 1.009(2) 0.303(2) 0.3030(15) 0.032 Uiso 1 1 d . . .
H3N H 0.600(2) 0.127(2) 0.3228(15) 0.032 Uiso 1 1 d . . .
H5N H 1.032(2) 0.165(2) 0.2209(15) 0.032 Uiso 1 1 d . . .
H6N H 0.587(2) 0.555(2) 0.1162(15) 0.032 Uiso 1 1 d . . .

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 0.01035(10) 0.00858(8) 0.00970(9) -0.00160(7) -0.00125(7) -0.00357(7)
Cu2 0.00980(10) 0.00808(8) 0.01034(9) -0.00210(7) 0.00139(7) -0.00262(7)
O1 0.0112(5) 0.0093(5) 0.0134(5) -0.0022(4) -0.0002(4) -0.0034(4)
O1W 0.0197(7) 0.0194(6) 0.0314(7) -0.0085(5) 0.0087(5) -0.0095(5)
S1 0.01363(19) 0.01221(17) 0.01084(17) -0.00280(13) -0.00035(14) -0.00251(14)
S2 0.01157(18) 0.01296(17) 0.01194(17) -0.00390(13) 0.00107(14) -0.00517(14)
N1 0.0118(6) 0.0110(6) 0.0114(6) -0.0043(5) 0.0017(5) -0.0045(5)
N2 0.0124(7) 0.0103(6) 0.0108(6) -0.0036(5) 0.0004(5) -0.0028(5)
N3 0.0110(7) 0.0109(6) 0.0145(6) -0.0023(5) -0.0004(5) -0.0019(5)
N4 0.0102(6) 0.0106(6) 0.0098(6) -0.0031(5) -0.0003(5) -0.0034(5)
N5 0.0122(6) 0.0099(6) 0.0107(6) -0.0034(5) 0.0008(5) -0.0044(5)
N6 0.0112(7) 0.0129(6) 0.0126(6) -0.0025(5) 0.0009(5) -0.0042(5)
C1 0.0133(8) 0.0118(7) 0.0124(7) -0.0049(6) 0.0041(6) -0.0026(6)
C2 0.0193(8) 0.0108(7) 0.0172(8) -0.0049(6) 0.0060(6) -0.0041(6)
C3 0.0238(9) 0.0152(7) 0.0206(8) -0.0106(6) 0.0095(7) -0.0110(7)
C4 0.0178(8) 0.0198(8) 0.0174(8) -0.0106(6) 0.0044(6) -0.0098(7)
C5 0.0132(8) 0.0152(7) 0.0115(7) -0.0071(6) 0.0036(6) -0.0054(6)
C6 0.0120(8) 0.0155(7) 0.0150(7) -0.0047(6) -0.0008(6) -0.0051(6)
C7 0.0179(8) 0.0140(7) 0.0111(7) -0.0058(6) -0.0009(6) -0.0043(6)
C8 0.0163(8) 0.0123(7) 0.0123(7) -0.0053(6) 0.0014(6) -0.0026(6)
C9 0.0192(8) 0.0178(7) 0.0115(7) -0.0036(6) 0.0047(6) -0.0069(6)
C10 0.0130(8) 0.0167(7) 0.0172(8) -0.0065(6) 0.0054(6) -0.0042(6)
C11 0.0114(8) 0.0127(7) 0.0195(8) -0.0025(6) 0.0036(6) -0.0049(6)
C12 0.0118(7) 0.0132(7) 0.0100(7) -0.0032(5) -0.0009(6) -0.0042(6)
C13 0.0158(8) 0.0137(7) 0.0121(7) -0.0027(6) -0.0001(6) -0.0071(6)
C14 0.0194(8) 0.0100(7) 0.0136(7) -0.0030(6) -0.0011(6) -0.0028(6)
C15 0.0132(8) 0.0133(7) 0.0134(7) -0.0055(6) -0.0008(6) -0.0012(6)
C16 0.0105(7) 0.0134(7) 0.0090(7) -0.0049(5) -0.0006(5) -0.0038(6)
C17 0.0099(7) 0.0116(7) 0.0152(7) -0.0035(6) 0.0003(6) -0.0028(6)
C18 0.0180(8) 0.0136(7) 0.0122(7) -0.0068(6) 0.0028(6) -0.0059(6)
C19 0.0176(8) 0.0135(7) 0.0115(7) -0.0047(6) 0.0005(6) -0.0084(6)
C20 0.0161(8) 0.0153(7) 0.0101(7) -0.0016(6) -0.0008(6) -0.0054(6)
C21 0.0133(8) 0.0160(7) 0.0130(7) -0.0026(6) -0.0040(6) -0.0055(6)
C22 0.0144(8) 0.0109(7) 0.0168(8) -0.0012(6) -0.0015(6) -0.0018(6)
F1 0.0160(5) 0.0173(5) 0.0320(6) -0.0076(4) 0.0043(4) -0.0057(4)
F2 0.0176(5) 0.0182(5) 0.0388(6) -0.0111(4) -0.0020(5) 0.0000(4)
F3 0.0290(7) 0.0354(7) 0.0517(8) -0.0064(6) 0.0000(6) -0.0168(5)
F4 0.0243(6) 0.0329(6) 0.0242(5) -0.0047(5) -0.0056(4) -0.0099(5)
F5 0.0330(6) 0.0195(5) 0.0326(6) -0.0149(4) 0.0139(5) -0.0127(5)
F6 0.0308(6) 0.0218(5) 0.0245(5) -0.0065(4) -0.0013(5) -0.0053(5)
F7 0.0292(6) 0.0239(5) 0.0309(6) -0.0181(5) 0.0116(5) -0.0055(4)
F8 0.0174(5) 0.0312(6) 0.0370(6) -0.0166(5) 0.0009(5) -0.0060(4)
B1 0.0106(9) 0.0178(9) 0.0251(10) -0.0040(7) -0.0010(7) -0.0040(7)
B2 0.0183(10) 0.0159(8) 0.0213(9) -0.0091(7) 0.0045(7) -0.0048(7)
B3 0.0168(9) 0.0172(8) 0.0164(9) -0.0081(7) 0.0026(7) -0.0081(7)
F9 0.014(3) 0.040(3) 0.051(3) -0.032(3) 0.005(2) -0.015(2)
F10 0.0228(14) 0.0209(17) 0.050(3) -0.0198(18) -0.003(2) -0.0026(13)
F11 0.040(3) 0.048(2) 0.039(2) -0.0305(19) 0.0272(19) -0.0314(19)
F12 0.064(4) 0.0176(12) 0.0258(17) -0.0004(10) -0.0187(19) -0.0129(19)
F9' 0.025(4) 0.021(2) 0.047(5) -0.018(3) -0.010(3) 0.000(2)
F10' 0.020(3) 0.036(6) 0.055(7) -0.039(5) -0.006(5) 0.001(4)
F11' 0.052(7) 0.081(8) 0.018(3) -0.011(4) 0.013(4) -0.039(6)
F12' 0.009(5) 0.034(6) 0.057(6) -0.024(5) -0.002(4) -0.012(4)
O1S 0.0269(7) 0.0176(6) 0.0453(8) -0.0127(6) -0.0063(6) -0.0057(5)
O2S 0.0208(7) 0.0264(7) 0.0239(7) -0.0046(5) -0.0088(5) -0.0071(5)
N1S 0.0181(7) 0.0174(7) 0.0130(6) -0.0041(5) -0.0004(5) -0.0072(6)
C1S 0.0214(9) 0.0181(8) 0.0225(8) -0.0075(7) -0.0026(7) -0.0088(7)
O3S 0.0238(7) 0.0317(7) 0.0345(7) -0.0101(6) 0.0034(6) -0.0153(6)
O4S 0.0287(7) 0.0225(6) 0.0249(7) -0.0125(5) 0.0051(5) -0.0065(5)
N2S 0.0172(7) 0.0171(7) 0.0140(6) -0.0024(5) -0.0006(5) -0.0032(6)
C2S 0.0219(10) 0.0281(9) 0.0337(10) -0.0172(8) 0.0085(8) -0.0075(8)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 O1 1.8973(13) . ?
Cu1 N1 1.9273(14) . ?
Cu1 N6 2.0613(14) . ?
Cu1 N2 2.0976(15) . ?
Cu1 S2 2.7259(8) . ?
Cu1 O4S 2.9312(15) . ?
Cu2 O1 1.8968(13) . ?
Cu2 N4 1.9360(15) . ?
Cu2 N3 2.0676(15) . ?
Cu2 N5 2.1028(15) . ?
Cu2 S1 2.7672(8) . ?
Cu2 O2S 2.8068(14) . ?
S1 C9 1.8167(18) . ?
S1 C8 1.8242(17) . ?
S2 C20 1.8190(17) . ?
S2 C19 1.8208(16) . ?
N1 C1 1.336(2) . ?
N1 C5 1.346(2) . ?
N2 C7 1.488(2) . ?
N2 C6 1.491(2) . ?
N3 C10 1.484(2) . ?
N3 C11 1.492(2) . ?
N4 C12 1.338(2) . ?
N4 C16 1.345(2) . ?
N5 C18 1.489(2) . ?
N5 C17 1.4914(19) . ?
N6 C21 1.483(2) . ?
N6 C22 1.492(2) . ?
C1 C2 1.388(2) . ?
C1 C22 1.506(2) . ?
C2 C3 1.385(3) . ?
C3 C4 1.394(2) . ?
C4 C5 1.382(2) . ?
C5 C6 1.505(2) . ?
C7 C8 1.518(2) . ?
C9 C10 1.522(2) . ?
C11 C12 1.507(2) . ?
C12 C13 1.388(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.392(2) . ?
C15 C16 1.380(2) . ?
C16 C17 1.504(2) . ?
C18 C19 1.512(2) . ?
C20 C21 1.519(2) . ?
F1 B1 1.414(2) . ?
F2 B1 1.401(2) . ?
F3 B1 1.427(2) . ?
F4 B1 1.408(2) . ?
F5 B2 1.405(2) . ?
F6 B2 1.400(2) . ?
F7 B2 1.391(2) . ?
F8 B2 1.382(2) . ?
B3 F12' 1.31(2) . ?
B3 F11' 1.338(13) . ?
B3 F10' 1.361(14) . ?
B3 F12 1.369(5) . ?
B3 F11 1.382(6) . ?
B3 F10 1.396(7) . ?
B3 F9' 1.422(8) . ?
B3 F9 1.441(11) . ?
O1S N1S 1.2180(19) . ?
O2S N1S 1.2262(19) . ?
N1S C1S 1.486(2) . ?
O3S N2S 1.224(2) . ?
O4S N2S 1.2286(19) . ?
N2S C2S 1.482(2) . ?

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
O1 Cu1 N1 173.57(5) . . ?
O1 Cu1 N6 96.96(6) . . ?
N1 Cu1 N6 82.78(6) . . ?
O1 Cu1 N2 98.18(5) . . ?
N1 Cu1 N2 80.97(6) . . ?
N6 Cu1 N2 161.45(5) . . ?
O1 Cu1 S2 92.63(4) . . ?
N1 Cu1 S2 93.74(4) . . ?
N6 Cu1 S2 84.19(5) . . ?
N2 Cu1 S2 105.71(5) . . ?
O1 Cu1 O4S 91.33(5) . . ?
N1 Cu1 O4S 82.46(5) . . ?
N6 Cu1 O4S 72.00(5) . . ?
N2 Cu1 O4S 96.96(5) . . ?
S2 Cu1 O4S 156.17(3) . . ?
O1 Cu2 N4 175.08(5) . . ?
O1 Cu2 N3 98.52(5) . . ?
N4 Cu2 N3 82.16(6) . . ?
O1 Cu2 N5 97.50(5) . . ?
N4 Cu2 N5 81.21(5) . . ?
N3 Cu2 N5 162.12(5) . . ?
O1 Cu2 S1 90.29(4) . . ?
N4 Cu2 S1 94.63(4) . . ?
N3 Cu2 S1 84.76(5) . . ?
N5 Cu2 S1 103.08(4) . . ?
O1 Cu2 O2S 102.73(5) . . ?
N4 Cu2 O2S 72.61(5) . . ?
N3 Cu2 O2S 77.63(5) . . ?
N5 Cu2 O2S 91.14(5) . . ?
S1 Cu2 O2S 159.39(3) . . ?
Cu2 O1 Cu1 135.30(7) . . ?
C9 S1 C8 99.65(8) . . ?
C9 S1 Cu2 87.07(6) . . ?
C8 S1 Cu2 102.36(5) . . ?
C20 S2 C19 98.43(8) . . ?
C20 S2 Cu1 88.83(6) . . ?
C19 S2 Cu1 101.17(5) . . ?
C1 N1 C5 121.67(13) . . ?
C1 N1 Cu1 119.07(11) . . ?
C5 N1 Cu1 119.13(10) . . ?
C7 N2 C6 110.23(12) . . ?
C7 N2 Cu1 113.16(10) . . ?
C6 N2 Cu1 106.37(9) . . ?
C10 N3 C11 113.10(13) . . ?
C10 N3 Cu2 111.45(10) . . ?
C11 N3 Cu2 110.64(10) . . ?
C12 N4 C16 121.40(13) . . ?
C12 N4 Cu2 119.21(11) . . ?
C16 N4 Cu2 118.84(10) . . ?
C18 N5 C17 109.59(12) . . ?
C18 N5 Cu2 114.30(10) . . ?
C17 N5 Cu2 106.47(9) . . ?
C21 N6 C22 112.86(12) . . ?
C21 N6 Cu1 111.99(10) . . ?
C22 N6 Cu1 110.24(10) . . ?
N1 C1 C2 120.37(15) . . ?
N1 C1 C22 115.23(13) . . ?
C2 C1 C22 124.39(14) . . ?
C3 C2 C1 118.73(15) . . ?
C2 C3 C4 120.27(15) . . ?
C5 C4 C3 118.19(16) . . ?
N1 C5 C4 120.77(14) . . ?
N1 C5 C6 113.12(13) . . ?
C4 C5 C6 126.06(15) . . ?
N2 C6 C5 109.30(13) . . ?
N2 C7 C8 112.74(13) . . ?
C7 C8 S1 110.96(11) . . ?
C10 C9 S1 115.39(11) . . ?
N3 C10 C9 113.01(13) . . ?
N3 C11 C12 111.72(13) . . ?
N4 C12 C13 120.82(15) . . ?
N4 C12 C11 115.08(13) . . ?
C13 C12 C11 124.09(14) . . ?
C12 C13 C14 118.25(15) . . ?
C13 C14 C15 120.33(15) . . ?
C16 C15 C14 118.45(15) . . ?
N4 C16 C15 120.74(14) . . ?
N4 C16 C17 113.20(13) . . ?
C15 C16 C17 126.02(14) . . ?
N5 C17 C16 109.44(13) . . ?
N5 C18 C19 112.81(12) . . ?
C18 C19 S2 111.93(11) . . ?
C21 C20 S2 114.54(11) . . ?
N6 C21 C20 112.47(13) . . ?
N6 C22 C1 111.89(12) . . ?
F2 B1 F4 108.42(15) . . ?
F2 B1 F1 108.68(14) . . ?
F4 B1 F1 107.16(14) . . ?
F2 B1 F3 111.11(15) . . ?
F4 B1 F3 111.49(15) . . ?
F1 B1 F3 109.84(15) . . ?
F8 B2 F7 110.58(15) . . ?
F8 B2 F6 109.52(15) . . ?
F7 B2 F6 109.81(15) . . ?
F8 B2 F5 109.66(14) . . ?
F7 B2 F5 108.94(15) . . ?
F6 B2 F5 108.29(15) . . ?
F12' B3 F11' 109.4(12) . . ?
F12' B3 F10' 114.0(12) . . ?
F11' B3 F10' 111.6(7) . . ?
F12' B3 F12 96.3(9) . . ?
F11' B3 F12 131.3(6) . . ?
F10' B3 F12 93.1(6) . . ?
F12' B3 F11 111.8(11) . . ?
F11' B3 F11 21.4(8) . . ?
F10' B3 F11 125.0(10) . . ?
F12 B3 F11 110.7(3) . . ?
F12' B3 F10 118.0(10) . . ?
F11' B3 F10 93.3(9) . . ?
F10' B3 F10 19.1(8) . . ?
F12 B3 F10 110.4(3) . . ?
F11 B3 F10 109.1(3) . . ?
F12' B3 F9' 106.3(8) . . ?
F11' B3 F9' 106.6(5) . . ?
F10' B3 F9' 108.4(6) . . ?
F12 B3 F9' 24.8(4) . . ?
F11 B3 F9' 85.9(6) . . ?
F10 B3 F9' 121.3(4) . . ?
F12' B3 F9 13.6(10) . . ?
F11' B3 F9 102.4(7) . . ?
F10' B3 F9 107.7(8) . . ?
F12 B3 F9 109.2(4) . . ?
F11 B3 F9 109.6(5) . . ?
F10 B3 F9 107.8(6) . . ?
F9' B3 F9 119.9(5) . . ?
N1S O2S Cu2 120.24(11) . . ?
O1S N1S O2S 123.43(15) . . ?
O1S N1S C1S 118.46(14) . . ?
O2S N1S C1S 118.11(14) . . ?
N2S O4S Cu1 135.40(11) . . ?
O3S N2S O4S 123.71(15) . . ?
O3S N2S C2S 118.51(15) . . ?
O4S N2S C2S 117.78(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O1W 0.74(3) 2.09(3) 2.821(2) 170(3) .
O1W H1W F3 0.80(3) 1.96(3) 2.754(2) 172(2) .
O1W H2W F6 0.76(3) 2.36(3) 3.0604(19) 154(3) .
N2 H2N F1 0.86(2) 2.16(2) 2.9304(19) 149(2) 1_655
N3 H3N F3 0.84(2) 2.26(2) 3.017(2) 150(2) .
N5 H5N F4 0.83(2) 2.47(2) 3.135(2) 138(2) 1_655
N6 H6N O1W 0.87(2) 2.32(2) 3.076(2) 146(2) .