Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global

_audit_creation_method           'SHELXL-97 plus manual editing'
_audit_creation_date             '24 March 2005'

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Andrew D. Bond'
'Sofia Derossi'
'C. Harding'
'E. McInnes'
'V. McKee'
'C. McKenzie'
'Joanna Wolowska'

_publ_contact_author_name        'Dr Jane Nelson'
_publ_contact_author_address     
;
Department of Chemistry
University of Loughborough
Loughborough
Leicestershire
LE11 3TU
UNITED KINGDOM
;

_publ_contact_author_email       DRMJNELSON@HOTMAIL.COM

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Cascade complexation: a single cyano bridge between
pairs of Cu(II) cations
;

########################################
## denoted 1.6C2H6O.H2O in manuscript ##
########################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 268365'

_chemical_name_systematic        ?
_chemical_name_common            
;
[Cu~2~(CN)L^1^]~2~[Cu~6~(CN)~12~].6(C~2~H~6~O).H~2~O
;
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C37 H54 Cu2 N9 3+), C12 Cu6 N12 6-, H2 O, 6(C2 H6 O)
;
_chemical_formula_sum            'C98 H146 Cu10 N30 O7'
_chemical_formula_weight         2491.85

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.7701(7)
_cell_length_b                   16.7701(7)
_cell_length_c                   34.138(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8314.6(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4476
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      21.43

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3870
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'

_exptl_special_details           
;
2-fold disorder of cyanide ligand within cryptand and bridging
cyanide ligands in [Cu(CN)12]6- anion. Water molecule on special
position half occupied. Total 3 water molecules per cell (1 per
formula unit). H atoms of this molecule omitted so that the atom
sites sum to 6 H atoms per cell short of empirical formula.
;

_diffrn_ambient_temperature      180(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-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f scans'
_diffrn_standards_number         0
_diffrn_reflns_number            12804
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         28.28
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.983
_reflns_number_total             4510
_reflns_number_gt                3201
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 v.1.0-8 (Bruker-Nonius, 2003)'
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_reduction        'SAINT v.7.06a (Bruker, 2003)'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Sheldrick, 2000)'

_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^)+(0.0931P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4510
_refine_ls_number_parameters     220
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.107

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 0.6667 0.3333 -0.032957(17) 0.02235(19) Uani 1 3 d S . .
Cu2 Cu 0.6667 0.3333 0.118696(17) 0.02454(19) Uani 1 3 d S . .
N1 N 0.6667 0.3333 -0.09497(12) 0.0256(10) Uani 1 3 d S . .
N2 N 0.53566(17) 0.20826(17) -0.04078(7) 0.0242(5) Uani 1 1 d . A .
H2C H 0.4947 0.2102 -0.0230 0.029 Uiso 1 1 calc R . .
N5 N 0.6667 0.3333 0.18010(13) 0.0311(11) Uani 1 3 d S . .
N6 N 0.73488(18) 0.25168(18) 0.12657(7) 0.0261(6) Uani 1 1 d . A .
H6B H 0.7838 0.2745 0.1090 0.031 Uiso 1 1 calc R . .
C1 C 0.5848(2) 0.2453(2) -0.10892(8) 0.0303(7) Uani 1 1 d . . .
H1A H 0.6013 0.1964 -0.1106 0.036 Uiso 1 1 calc R A .
H1B H 0.5669 0.2546 -0.1354 0.036 Uiso 1 1 calc R . .
C2 C 0.5039(2) 0.2154(2) -0.08087(9) 0.0298(7) Uani 1 1 d . A .
H2A H 0.4830 0.2612 -0.0810 0.036 Uiso 1 1 calc R . .
H2B H 0.4518 0.1552 -0.0891 0.036 Uiso 1 1 calc R . .
C3 C 0.5316(2) 0.1171(2) -0.03525(9) 0.0284(7) Uani 1 1 d . . .
H3A H 0.5700 0.1098 -0.0554 0.034 Uiso 1 1 calc R A .
H3B H 0.4674 0.0664 -0.0385 0.034 Uiso 1 1 calc R . .
C4 C 0.5661(2) 0.1121(2) 0.00526(9) 0.0263(7) Uani 1 1 d . A .
C5 C 0.5102(2) 0.0988(2) 0.03789(9) 0.0276(7) Uani 1 1 d . . .
H5A H 0.4487 0.0859 0.0345 0.033 Uiso 1 1 calc R A .
C6 C 0.5455(2) 0.1046(2) 0.07558(10) 0.0289(7) Uani 1 1 d . A .
H6A H 0.5071 0.0938 0.0977 0.035 Uiso 1 1 calc R . .
C7 C 0.6376(2) 0.1264(2) 0.08092(9) 0.0281(7) Uani 1 1 d . . .
C8 C 0.6913(2) 0.1338(2) 0.04808(9) 0.0294(7) Uani 1 1 d . A .
H8A H 0.7522 0.1445 0.0513 0.035 Uiso 1 1 calc R . .
C9 C 0.6543(2) 0.1252(2) 0.01054(9) 0.0295(7) Uani 1 1 d . . .
H9A H 0.6898 0.1284 -0.0117 0.035 Uiso 1 1 calc R A .
C10 C 0.6808(2) 0.1485(2) 0.12106(10) 0.0327(7) Uani 1 1 d . A .
H10A H 0.7222 0.1227 0.1239 0.039 Uiso 1 1 calc R . .
H10B H 0.6322 0.1204 0.1413 0.039 Uiso 1 1 calc R . .
C11 C 0.7753(2) 0.2765(3) 0.16665(9) 0.0322(7) Uani 1 1 d . . .
H11A H 0.8288 0.3398 0.1667 0.039 Uiso 1 1 calc R A .
H11B H 0.7963 0.2336 0.1752 0.039 Uiso 1 1 calc R . .
C12 C 0.7009(3) 0.2702(3) 0.19437(9) 0.0347(8) Uani 1 1 d . . .
H12A H 0.6491 0.2059 0.1953 0.042 Uiso 1 1 calc R . .
H12B H 0.7264 0.2883 0.2211 0.042 Uiso 1 1 calc R . .
N100 N 0.6667 0.3333 0.02590(13) 0.0206(9) Uani 0.50 3 d SP A 1
C100 C 0.6667 0.3333 0.06006(14) 0.0229(10) Uani 0.50 3 d SP A 1
C101 C 0.6667 0.3333 0.02590(13) 0.0206(9) Uani 0.50 3 d SP A 2
N101 N 0.6667 0.3333 0.06006(14) 0.0229(10) Uani 0.50 3 d SP A 2
O1 O 0.2120(3) 0.3282(3) 0.00596(13) 0.0878(12) Uani 1 1 d . . .
H1 H 0.2133 0.3230 -0.0185 0.132 Uiso 1 1 calc R . .
C1S C 0.1952(6) 0.2493(6) 0.0230(3) 0.156(4) Uani 1 1 d D . .
H1SA H 0.2438 0.2360 0.0144 0.187 Uiso 1 1 calc R . .
H1SB H 0.1360 0.1996 0.0125 0.187 Uiso 1 1 calc R . .
C2S C 0.1904(8) 0.2435(7) 0.0655(3) 0.164(4) Uani 1 1 d D . .
H2SA H 0.1881 0.1866 0.0740 0.247 Uiso 1 1 calc R . .
H2SB H 0.1349 0.2435 0.0745 0.247 Uiso 1 1 calc R . .
H2SC H 0.2450 0.2966 0.0767 0.247 Uiso 1 1 calc R . .
Cu3 Cu 0.35426(4) 0.39035(3) 0.191682(15) 0.04658(19) Uani 1 1 d . . .
N1A N 0.4634(3) 0.5021(3) 0.17232(10) 0.0440(8) Uani 0.50 1 d P . 1
C1A C 0.5283(3) 0.5708(3) 0.16144(11) 0.0457(9) Uani 0.50 1 d P . 1
C1B C 0.4634(3) 0.5021(3) 0.17232(10) 0.0440(8) Uani 0.50 1 d P . 2
N1B N 0.5283(3) 0.5708(3) 0.16144(11) 0.0457(9) Uani 0.50 1 d P . 2
C102 C 0.3598(3) 0.3039(3) 0.22788(15) 0.0547(12) Uani 1 1 d . . .
N103 N 0.3613(3) 0.2516(3) 0.24973(15) 0.0773(14) Uani 1 1 d . . .
O100 O 0.0000 0.0000 0.0393(10) 0.228(14) Uiso 0.50 3 d SP . .

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 0.0242(2) 0.0242(2) 0.0186(3) 0.000 0.000 0.01211(12)
Cu2 0.0272(2) 0.0272(2) 0.0191(3) 0.000 0.000 0.01362(12)
N1 0.0289(15) 0.0289(15) 0.019(2) 0.000 0.000 0.0145(8)
N2 0.0257(13) 0.0224(13) 0.0230(12) -0.0003(10) -0.0009(10) 0.0107(11)
N5 0.0363(17) 0.0363(17) 0.021(2) 0.000 0.000 0.0182(8)
N6 0.0263(14) 0.0255(14) 0.0266(13) 0.0006(11) 0.0002(11) 0.0131(12)
C1 0.0367(19) 0.0321(18) 0.0207(14) -0.0037(13) -0.0057(13) 0.0160(16)
C2 0.0271(17) 0.0325(17) 0.0263(15) -0.0017(13) -0.0073(13) 0.0123(14)
C3 0.0298(17) 0.0219(16) 0.0295(16) -0.0059(13) -0.0062(13) 0.0098(14)
C4 0.0309(17) 0.0155(14) 0.0292(15) -0.0046(12) -0.0048(13) 0.0092(13)
C5 0.0253(16) 0.0223(15) 0.0338(16) -0.0018(13) -0.0031(13) 0.0110(13)
C6 0.0309(17) 0.0183(15) 0.0347(17) -0.0006(13) 0.0039(14) 0.0102(14)
C7 0.0338(18) 0.0190(15) 0.0319(16) 0.0024(13) -0.0036(14) 0.0135(14)
C8 0.0269(17) 0.0259(16) 0.0368(17) 0.0011(14) -0.0009(14) 0.0142(14)
C9 0.0321(18) 0.0225(15) 0.0332(17) 0.0008(13) 0.0033(14) 0.0132(14)
C10 0.0377(19) 0.0293(18) 0.0307(16) 0.0030(14) -0.0029(14) 0.0166(16)
C11 0.0329(18) 0.0368(19) 0.0286(16) -0.0032(14) -0.0069(14) 0.0187(16)
C12 0.042(2) 0.040(2) 0.0235(15) 0.0032(14) -0.0041(14) 0.0220(17)
N100 0.0205(14) 0.0205(14) 0.021(2) 0.000 0.000 0.0103(7)
C100 0.0212(15) 0.0212(15) 0.026(2) 0.000 0.000 0.0106(7)
C101 0.0205(14) 0.0205(14) 0.021(2) 0.000 0.000 0.0103(7)
N101 0.0212(15) 0.0212(15) 0.026(2) 0.000 0.000 0.0106(7)
O1 0.083(3) 0.061(2) 0.123(3) 0.018(2) 0.004(2) 0.039(2)
C1S 0.105(7) 0.119(7) 0.199(11) 0.076(7) -0.006(7) 0.024(6)
C2S 0.215(12) 0.131(8) 0.162(9) 0.057(7) 0.077(9) 0.097(8)
Cu3 0.0490(3) 0.0464(3) 0.0472(3) -0.0016(2) 0.0065(2) 0.0260(3)
N1A 0.053(2) 0.047(2) 0.0407(18) -0.0022(16) 0.0075(17) 0.0315(19)
C1A 0.055(2) 0.046(2) 0.0416(19) -0.0052(16) 0.0071(17) 0.028(2)
C1B 0.053(2) 0.047(2) 0.0407(18) -0.0022(16) 0.0075(17) 0.0315(19)
N1B 0.055(2) 0.046(2) 0.0416(19) -0.0052(16) 0.0071(17) 0.028(2)
C102 0.035(2) 0.051(3) 0.071(3) 0.004(2) 0.015(2) 0.017(2)
N103 0.069(3) 0.066(3) 0.107(4) 0.042(3) 0.027(3) 0.041(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
Cu1 N100 2.009(4) . ?
Cu1 N1 2.117(4) . ?
Cu1 N2 2.165(2) 3_665 ?
Cu1 N2 2.166(2) . ?
Cu1 N2 2.166(2) 2_655 ?
Cu2 C100 2.002(5) . ?
Cu2 N5 2.096(4) . ?
Cu2 N6 2.196(3) . ?
Cu2 N6 2.196(3) 2_655 ?
Cu2 N6 2.196(3) 3_665 ?
N1 C1 1.504(4) 2_655 ?
N1 C1 1.504(4) . ?
N1 C1 1.504(4) 3_665 ?
N2 C2 1.495(4) . ?
N2 C3 1.508(4) . ?
N2 H2C 0.9300 . ?
N5 C12 1.516(4) . ?
N5 C12 1.516(4) 2_655 ?
N5 C12 1.516(4) 3_665 ?
N6 C11 1.491(4) . ?
N6 C10 1.511(4) . ?
N6 H6B 0.9300 . ?
C1 C2 1.527(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.518(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.394(5) . ?
C4 C5 1.400(4) . ?
C5 C6 1.399(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.410(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.404(5) . ?
C7 C10 1.507(4) . ?
C8 C9 1.400(4) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.527(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N100 C100 1.166(7) . ?
O1 C1S 1.338(8) . ?
O1 H1 0.8400 . ?
C1S C2S 1.456(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
Cu3 Cu3 5.1126(6) 15 ?
Cu3 C102 1.942(5) . ?
Cu3 N1A 1.967(4) . ?
Cu3 N1B 1.969(4) 14_455 ?
Cu3 C1A 1.969(4) 14_455 ?
N1A C1A 1.181(5) . ?
C1A Cu3 1.969(4) 15 ?
C102 N103 1.161(6) . ?

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
N100 Cu1 N1 180.0 . . ?
N100 Cu1 N2 97.08(7) . 3_665 ?
N1 Cu1 N2 82.92(7) . 3_665 ?
N100 Cu1 N2 97.08(7) . . ?
N1 Cu1 N2 82.92(7) . . ?
N2 Cu1 N2 118.50(3) 3_665 . ?
N100 Cu1 N2 97.08(7) . 2_655 ?
N1 Cu1 N2 82.92(7) . 2_655 ?
N2 Cu1 N2 118.50(3) 3_665 2_655 ?
N2 Cu1 N2 118.50(3) . 2_655 ?
C100 Cu2 N5 180.0 . . ?
C100 Cu2 N6 97.03(7) . . ?
N5 Cu2 N6 82.97(7) . . ?
C100 Cu2 N6 97.03(7) . 2_655 ?
N5 Cu2 N6 82.97(7) . 2_655 ?
N6 Cu2 N6 118.52(3) . 2_655 ?
C100 Cu2 N6 97.03(7) . 3_665 ?
N5 Cu2 N6 82.97(7) . 3_665 ?
N6 Cu2 N6 118.52(3) . 3_665 ?
N6 Cu2 N6 118.52(3) 2_655 3_665 ?
C1 N1 C1 110.46(18) 2_655 . ?
C1 N1 C1 110.46(18) 2_655 3_665 ?
C1 N1 C1 110.46(18) . 3_665 ?
C1 N1 Cu1 108.46(19) 2_655 . ?
C1 N1 Cu1 108.46(19) . . ?
C1 N1 Cu1 108.46(19) 3_665 . ?
C2 N2 C3 111.0(2) . . ?
C2 N2 Cu1 105.35(18) . . ?
C3 N2 Cu1 118.45(19) . . ?
C2 N2 H2C 107.2 . . ?
C3 N2 H2C 107.2 . . ?
Cu1 N2 H2C 107.2 . . ?
C12 N5 C12 110.2(2) . 2_655 ?
C12 N5 C12 110.2(2) . 3_665 ?
C12 N5 C12 110.2(2) 2_655 3_665 ?
C12 N5 Cu2 108.7(2) . . ?
C12 N5 Cu2 108.7(2) 2_655 . ?
C12 N5 Cu2 108.7(2) 3_665 . ?
C11 N6 C10 111.3(2) . . ?
C11 N6 Cu2 104.13(19) . . ?
C10 N6 Cu2 119.8(2) . . ?
C11 N6 H6B 107.0 . . ?
C10 N6 H6B 107.0 . . ?
Cu2 N6 H6B 107.0 . . ?
N1 C1 C2 110.4(3) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 107.8(3) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
N2 C3 C4 110.2(2) . . ?
N2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C9 C4 C5 119.7(3) . . ?
C9 C4 C3 120.8(3) . . ?
C5 C4 C3 119.4(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 C10 119.7(3) . . ?
C6 C7 C10 120.7(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C4 C9 C8 121.1(3) . . ?
C4 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C7 C10 N6 109.5(3) . . ?
C7 C10 H10A 109.8 . . ?
N6 C10 H10A 109.8 . . ?
C7 C10 H10B 109.8 . . ?
N6 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N6 C11 C12 107.9(3) . . ?
N6 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
N6 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N5 C12 C11 109.5(3) . . ?
N5 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N5 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C100 N100 Cu1 180.0 . . ?
N100 C100 Cu2 180.0 . . ?
C1S O1 H1 109.5 . . ?
O1 C1S C2S 118.4(9) . . ?
O1 C1S H1SA 107.7 . . ?
C2S C1S H1SA 107.7 . . ?
O1 C1S H1SB 107.7 . . ?
C2S C1S H1SB 107.7 . . ?
H1SA C1S H1SB 107.1 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C102 Cu3 N1A 123.78(17) . . ?
C102 Cu3 N1B 122.79(16) . 14_455 ?
N1A Cu3 N1B 113.41(14) . 14_455 ?
C102 Cu3 C1A 122.79(16) . 14_455 ?
N1A Cu3 C1A 113.41(14) . 14_455 ?
N1B Cu3 C1A 0.0(2) 14_455 14_455 ?
C1A N1A Cu3 177.9(3) . . ?
N1A C1A Cu3 176.1(4) . 15 ?
N103 C102 Cu3 178.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C1 114.09(16) 3_665 . . 2_655 ?
N2 Cu1 N1 C1 -125.91(16) . . . 2_655 ?
N2 Cu1 N1 C1 -5.91(16) 2_655 . . 2_655 ?
N2 Cu1 N1 C1 -125.91(16) 3_665 . . . ?
N2 Cu1 N1 C1 -5.91(16) . . . . ?
N2 Cu1 N1 C1 114.09(16) 2_655 . . . ?
N2 Cu1 N1 C1 -5.91(16) 3_665 . . 3_665 ?
N2 Cu1 N1 C1 114.09(16) . . . 3_665 ?
N2 Cu1 N1 C1 -125.91(16) 2_655 . . 3_665 ?
N100 Cu1 N2 C2 157.27(19) . . . . ?
N1 Cu1 N2 C2 -22.73(19) . . . . ?
N2 Cu1 N2 C2 55.2(2) 3_665 . . . ?
N2 Cu1 N2 C2 -100.68(19) 2_655 . . . ?
N100 Cu1 N2 C3 -77.8(2) . . . . ?
N1 Cu1 N2 C3 102.2(2) . . . . ?
N2 Cu1 N2 C3 -179.89(15) 3_665 . . . ?
N2 Cu1 N2 C3 24.2(3) 2_655 . . . ?
N6 Cu2 N5 C12 -6.77(17) . . . . ?
N6 Cu2 N5 C12 -126.77(17) 2_655 . . . ?
N6 Cu2 N5 C12 113.23(17) 3_665 . . . ?
N6 Cu2 N5 C12 113.23(17) . . . 2_655 ?
N6 Cu2 N5 C12 -6.77(17) 2_655 . . 2_655 ?
N6 Cu2 N5 C12 -126.77(17) 3_665 . . 2_655 ?
N6 Cu2 N5 C12 -126.77(17) . . . 3_665 ?
N6 Cu2 N5 C12 113.23(16) 2_655 . . 3_665 ?
N6 Cu2 N5 C12 -6.77(16) 3_665 . . 3_665 ?
C100 Cu2 N6 C11 157.31(18) . . . . ?
N5 Cu2 N6 C11 -22.69(18) . . . . ?
N6 Cu2 N6 C11 55.3(2) 2_655 . . . ?
N6 Cu2 N6 C11 -100.72(19) 3_665 . . . ?
C100 Cu2 N6 C10 -77.6(2) . . . . ?
N5 Cu2 N6 C10 102.4(2) . . . . ?
N6 Cu2 N6 C10 -179.54(16) 2_655 . . . ?
N6 Cu2 N6 C10 24.4(3) 3_665 . . . ?
C1 N1 C1 C2 152.7(3) 2_655 . . . ?
C1 N1 C1 C2 -84.8(4) 3_665 . . . ?
Cu1 N1 C1 C2 33.9(3) . . . . ?
C3 N2 C2 C1 -82.5(3) . . . . ?
Cu1 N2 C2 C1 47.0(3) . . . . ?
N1 C1 C2 N2 -55.6(3) . . . . ?
C2 N2 C3 C4 178.8(3) . . . . ?
Cu1 N2 C3 C4 56.7(3) . . . . ?
N2 C3 C4 C9 -102.4(3) . . . . ?
N2 C3 C4 C5 74.3(3) . . . . ?
C9 C4 C5 C6 4.0(5) . . . . ?
C3 C4 C5 C6 -172.7(3) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
C5 C6 C7 C8 -6.0(5) . . . . ?
C5 C6 C7 C10 169.6(3) . . . . ?
C6 C7 C8 C9 4.1(5) . . . . ?
C10 C7 C8 C9 -171.5(3) . . . . ?
C5 C4 C9 C8 -5.9(5) . . . . ?
C3 C4 C9 C8 170.8(3) . . . . ?
C7 C8 C9 C4 1.8(5) . . . . ?
C8 C7 C10 N6 78.9(4) . . . . ?
C6 C7 C10 N6 -96.7(4) . . . . ?
C11 N6 C10 C7 177.4(3) . . . . ?
Cu2 N6 C10 C7 55.7(3) . . . . ?
C10 N6 C11 C12 -82.5(3) . . . . ?
Cu2 N6 C11 C12 47.9(3) . . . . ?
C12 N5 C12 C11 -83.7(4) 2_655 . . . ?
C12 N5 C12 C11 154.5(3) 3_665 . . . ?
Cu2 N5 C12 C11 35.4(3) . . . . ?
N6 C11 C12 N5 -57.6(3) . . . . ?

#===END

#############################
## denoted 3 in manuscript ##
#############################

data_3
_database_code_depnum_ccdc_archive 'CCDC 268366'

_chemical_name_systematic        ?
_chemical_name_common            '[Cu~2~(CN)L^2^](ClO~4~)~3~'
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H54 Cu2 N9, 3(Cl O4)'
_chemical_formula_sum            'C37 H54 Cl3 Cu2 N9 O12'
_chemical_formula_weight         1050.32

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'

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

_cell_length_a                   10.385(2)
_cell_length_b                   10.385(2)
_cell_length_c                   24.107(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2251.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    1433
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      22.64

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Sheldrick, 2003)
Ratio of minimum to maximum apparent transmission: 0.744432
;

_exptl_special_details           
;
One perchlorate molecule grossly disordered about special position.
Modelled using a molecule with reasonable (restrained) geometry and
with site occupancies that sum to one molecule. The actual sites
and occupancies have little meaning.

Applying SQUEEZE to the model without this disordered perchlorate
gives little improvement.

The cyanide bridge is also disordered about a special position.
Modelled with a single 50/50 mixed C/N atom site.
;

_diffrn_ambient_temperature      180(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-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f scans'
_diffrn_standards_number         0
_diffrn_reflns_number            10659
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         25.68
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.996
_reflns_number_total             1468
_reflns_number_gt                988
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 v.1.0-8 (Bruker-Nonius, 2003)'
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_reduction        'SAINT v.7.06a (Bruker, 2003)'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Sheldrick, 2000)'

_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^)+(0.0720P)^2^+5.6209P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1468
_refine_ls_number_parameters     112
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.098

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 0.6667 0.3333 0.14460(4) 0.0277(3) Uani 1 3 d S . .
N1 N 0.6667 0.3333 0.0590(3) 0.0297(15) Uani 1 3 d S . .
N2 N 0.4730(4) 0.3540(4) 0.13530(15) 0.0290(9) Uani 1 1 d . . .
H2 H 0.4846 0.4286 0.1596 0.035 Uiso 1 1 calc R . .
C1 C 0.5268(6) 0.3258(6) 0.0395(2) 0.0378(13) Uani 1 1 d . . .
H1A H 0.4456 0.2208 0.0384 0.045 Uiso 1 1 calc R . .
H1B H 0.5410 0.3671 0.0016 0.045 Uiso 1 1 calc R . .
C2 C 0.4853(6) 0.4142(6) 0.0787(2) 0.0370(12) Uani 1 1 d . . .
H2A H 0.5625 0.5207 0.0778 0.044 Uiso 1 1 calc R . .
H2B H 0.3894 0.4048 0.0674 0.044 Uiso 1 1 calc R . .
C3 C 0.3201(5) 0.2248(5) 0.14535(19) 0.0314(11) Uani 1 1 d . . .
H3A H 0.2933 0.1522 0.1147 0.038 Uiso 1 1 calc R . .
H3B H 0.2476 0.2602 0.1455 0.038 Uiso 1 1 calc R . .
C4 C 0.3110(5) 0.1492(5) 0.19959(19) 0.0280(11) Uani 1 1 d . . .
C5 C 0.3065(5) 0.0135(5) 0.2003(2) 0.0297(11) Uani 1 1 d . . .
H5A H 0.3045 -0.0333 0.1662 0.036 Uiso 1 1 calc R . .
C6 C 0.3051(8) -0.0554(8) 0.2500 0.0332(16) Uani 1 2 d S . .
H6A H 0.3031 -0.1478 0.2500 0.040 Uiso 1 2 calc SR . .
C7 C 0.3116(7) 0.2156(8) 0.2500 0.0302(15) Uani 1 2 d S . .
H7A H 0.3125 0.3075 0.2500 0.036 Uiso 1 2 calc SR . .
N100 N 0.6667 0.3333 0.2262(3) 0.0266(16) Uani 0.50 3 d SP . .
C100 C 0.6667 0.3333 0.2262(3) 0.0266(16) Uani 0.50 3 d SP . .
Cl1 Cl 0.3333 0.6667 0.14183(10) 0.0418(6) Uani 1 3 d SD . .
O1A O 0.3333 0.6667 0.0842(2) 0.156(6) Uani 1 3 d SD . .
O1B O 0.3408(5) 0.5426(4) 0.16275(18) 0.0693(14) Uani 1 1 d D . .
Cl2 Cl 0.0394(14) 0.1109(11) 0.0066(5) 0.076(3) Uiso 0.17 1 d PD A -1
O2A O 0.025(5) 0.004(3) 0.0461(7) 0.088(10) Uiso 0.17 1 d PD A -1
O2B O 0.0350(19) 0.2296(15) 0.0337(7) 0.108(6) Uiso 0.33 1 d PD A -1
O2C O 0.176(2) 0.167(3) -0.0216(14) 0.055(13) Uiso 0.08 1 d PD A -1
O2D O -0.079(3) 0.044(3) -0.0318(11) 0.066(16) Uiso 0.08 1 d PD A -1

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 0.0315(4) 0.0315(4) 0.0202(5) 0.000 0.000 0.0158(2)
N1 0.033(2) 0.033(2) 0.022(4) 0.000 0.000 0.0167(12)
N2 0.034(2) 0.030(2) 0.025(2) 0.0007(17) 0.0000(17) 0.0173(18)
C1 0.045(3) 0.044(3) 0.025(3) 0.002(2) -0.003(2) 0.022(3)
C2 0.042(3) 0.042(3) 0.030(3) 0.006(2) -0.002(2) 0.024(3)
C3 0.027(2) 0.033(3) 0.034(3) -0.003(2) -0.004(2) 0.014(2)
C4 0.023(2) 0.030(3) 0.029(3) 0.000(2) -0.0034(19) 0.012(2)
C5 0.025(2) 0.029(3) 0.032(3) -0.003(2) 0.001(2) 0.011(2)
C6 0.033(4) 0.028(4) 0.039(4) 0.000 0.000 0.015(3)
C7 0.029(4) 0.031(4) 0.033(4) 0.000 0.000 0.017(3)
N100 0.027(2) 0.027(2) 0.026(4) 0.000 0.000 0.0134(11)
C100 0.027(2) 0.027(2) 0.026(4) 0.000 0.000 0.0134(11)
Cl1 0.0398(8) 0.0398(8) 0.0458(14) 0.000 0.000 0.0199(4)
O1A 0.205(9) 0.205(9) 0.060(7) 0.000 0.000 0.102(5)
O1B 0.053(3) 0.042(2) 0.119(4) 0.012(3) 0.021(3) 0.029(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
Cu1 N100 1.967(7) . ?
Cu1 N1 2.064(7) . ?
Cu1 N2 2.138(4) 3_665 ?
Cu1 N2 2.138(4) . ?
Cu1 N2 2.138(4) 2_655 ?
N1 C1 1.491(5) 2_655 ?
N1 C1 1.491(5) . ?
N1 C1 1.491(5) 3_665 ?
N2 C2 1.478(6) . ?
N2 C3 1.500(6) . ?
N2 H2 0.9300 . ?
C1 C2 1.523(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.387(6) . ?
C4 C7 1.395(6) . ?
C5 C6 1.391(6) . ?
C5 H5A 0.9500 . ?
C6 C5 1.391(6) 10_556 ?
C6 H6A 0.9500 . ?
C7 C4 1.395(6) 10_556 ?
C7 H7A 0.9500 . ?
N100 C100 1.149(14) 10_556 ?
Cl1 O1A 1.389(6) . ?
Cl1 O1B 1.421(4) 3_565 ?
Cl1 O1B 1.421(4) 2_665 ?
Cl1 O1B 1.421(4) . ?
Cl2 O2A 1.411(6) . ?
Cl2 O2C 1.412(6) . ?
Cl2 O2D 1.412(6) . ?
Cl2 O2B 1.416(6) . ?

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
N100 Cu1 N1 180.000(1) . . ?
N100 Cu1 N2 96.02(10) . 3_665 ?
N1 Cu1 N2 83.98(10) . 3_665 ?
N100 Cu1 N2 96.02(10) . . ?
N1 Cu1 N2 83.98(10) . . ?
N2 Cu1 N2 118.91(4) 3_665 . ?
N100 Cu1 N2 96.02(10) . 2_655 ?
N1 Cu1 N2 83.98(10) . 2_655 ?
N2 Cu1 N2 118.92(4) 3_665 2_655 ?
N2 Cu1 N2 118.91(4) . 2_655 ?
C1 N1 C1 110.6(3) 2_655 . ?
C1 N1 C1 110.6(3) 2_655 3_665 ?
C1 N1 C1 110.6(3) . 3_665 ?
C1 N1 Cu1 108.4(3) 2_655 . ?
C1 N1 Cu1 108.4(3) . . ?
C1 N1 Cu1 108.4(3) 3_665 . ?
C2 N2 C3 110.8(4) . . ?
C2 N2 Cu1 104.6(3) . . ?
C3 N2 Cu1 121.4(3) . . ?
C2 N2 H2 106.3 . . ?
C3 N2 H2 106.3 . . ?
Cu1 N2 H2 106.3 . . ?
N1 C1 C2 109.5(4) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 108.0(4) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 111.7(4) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C7 118.7(5) . . ?
C5 C4 C3 120.2(4) . . ?
C7 C4 C3 121.1(4) . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C5 118.8(6) 10_556 . ?
C5 C6 H6A 120.6 10_556 . ?
C5 C6 H6A 120.6 . . ?
C4 C7 C4 121.1(6) 10_556 . ?
C4 C7 H7A 119.4 10_556 . ?
C4 C7 H7A 119.4 . . ?
C100 N100 Cu1 179.998(1) 10_556 . ?
O1A Cl1 O1B 110.78(17) . 3_565 ?
O1A Cl1 O1B 110.78(17) . 2_665 ?
O1B Cl1 O1B 108.13(18) 3_565 2_665 ?
O1A Cl1 O1B 110.78(17) . . ?
O1B Cl1 O1B 108.13(18) 3_565 . ?
O1B Cl1 O1B 108.13(18) 2_665 . ?
O2A Cl2 O2C 109.6(4) . . ?
O2A Cl2 O2D 109.5(4) . . ?
O2C Cl2 O2D 109.6(4) . . ?
O2A Cl2 O2B 109.6(4) . . ?
O2C Cl2 O2B 109.3(4) . . ?
O2D Cl2 O2B 109.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C1 112.2(2) 3_665 . . 2_655 ?
N2 Cu1 N1 C1 -127.8(2) . . . 2_655 ?
N2 Cu1 N1 C1 -7.8(2) 2_655 . . 2_655 ?
N2 Cu1 N1 C1 -127.8(2) 3_665 . . . ?
N2 Cu1 N1 C1 -7.8(2) . . . . ?
N2 Cu1 N1 C1 112.2(2) 2_655 . . . ?
N2 Cu1 N1 C1 -7.8(2) 3_665 . . 3_665 ?
N2 Cu1 N1 C1 112.2(2) . . . 3_665 ?
N2 Cu1 N1 C1 -127.8(2) 2_655 . . 3_665 ?
N100 Cu1 N2 C2 158.6(3) . . . . ?
N1 Cu1 N2 C2 -21.4(3) . . . . ?
N2 Cu1 N2 C2 58.3(4) 3_665 . . . ?
N2 Cu1 N2 C2 -101.1(3) 2_655 . . . ?
N100 Cu1 N2 C3 -75.3(3) . . . . ?
N1 Cu1 N2 C3 104.7(3) . . . . ?
N2 Cu1 N2 C3 -175.5(2) 3_665 . . . ?
N2 Cu1 N2 C3 25.0(4) 2_655 . . . ?
C1 N1 C1 C2 154.3(5) 2_655 . . . ?
C1 N1 C1 C2 -82.9(6) 3_665 . . . ?
Cu1 N1 C1 C2 35.7(4) . . . . ?
C3 N2 C2 C1 -86.3(5) . . . . ?
Cu1 N2 C2 C1 46.2(4) . . . . ?
N1 C1 C2 N2 -56.4(5) . . . . ?
C2 N2 C3 C4 172.4(4) . . . . ?
Cu1 N2 C3 C4 49.1(5) . . . . ?
N2 C3 C4 C5 -105.0(5) . . . . ?
N2 C3 C4 C7 72.9(6) . . . . ?
C7 C4 C5 C6 -1.0(7) . . . . ?
C3 C4 C5 C6 177.0(5) . . . . ?
C4 C5 C6 C5 0.7(9) . . . 10_556 ?
C5 C4 C7 C4 1.3(9) . . . 10_556 ?
C3 C4 C7 C4 -176.6(4) . . . 10_556 ?

#===END

##################################
## denoted 4.3H2O in manuscript ##
##################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 268367'

_chemical_name_systematic        ?
_chemical_name_common            
;
[Cu~2~(CN)L^3^](CF~3~O~3~S)~3~.3H~2~O
;
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C31 H48 Cu2 N9 O3 3+, 3(C F3 O3 S -), 3(H2 O)
;
_chemical_formula_sum            'C34 H54 Cu2 F9 N9 O15 S3'
_chemical_formula_weight         1223.12

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   16.201(5)
_cell_length_b                   24.234(12)
_cell_length_c                   27.799(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10914(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      4.74
_cell_measurement_theta_max      9.17

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5024
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Weak diffraction - data truncated to 22 deg.

ISOR restraints applied to all atoms. Geometries of
triflate counterions restrained using SAME. Lattice
water molecules refined with a single isotropic displacement
parameter common to all three.

H atoms omitted from water molecules so that atom sites
are 6 H per formula unit (48 H per unit cell) short of
empirical formula.
;

_diffrn_ambient_temperature      153(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  'Siemens P3 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6654
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2219
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         22.00
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        22.00
_diffrn_measured_fraction_theta_full 0.995
_reflns_number_total             6654
_reflns_number_gt                2729
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Sheldrick, 2000)'

_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^)+(0.1409P)^2^+75.9049P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6654
_refine_ls_number_parameters     704
_refine_ls_number_restraints     588
_refine_ls_R_factor_all          0.2469
_refine_ls_R_factor_gt           0.1103
_refine_ls_wR_factor_ref         0.3337
_refine_ls_wR_factor_gt          0.2586
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.131

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 0.53557(13) 0.05863(8) 0.34839(7) 0.0253(6) Uani 1 1 d U . .
Cu2 Cu 0.59626(14) 0.26056(8) 0.34179(8) 0.0345(7) Uani 1 1 d U . .
O1 O 0.5687(7) 0.1635(5) 0.4564(4) 0.030(3) Uani 1 1 d U A .
O2 O 0.4079(9) 0.1761(5) 0.2865(5) 0.055(4) Uani 1 1 d U A .
O3 O 0.7217(8) 0.1347(5) 0.2861(4) 0.042(3) Uani 1 1 d U A .
N1 N 0.5141(8) -0.0245(5) 0.3511(5) 0.027(3) Uani 1 1 d U . .
N2 N 0.4832(8) 0.0609(5) 0.4168(4) 0.022(3) Uani 1 1 d U A .
H2 H 0.4471 0.0907 0.4177 0.027 Uiso 1 1 calc R . .
N3 N 0.4590(9) 0.0561(6) 0.2869(5) 0.037(4) Uani 1 1 d U A .
H3 H 0.4863 0.0761 0.2633 0.044 Uiso 1 1 calc R . .
N4 N 0.6604(9) 0.0368(5) 0.3381(5) 0.032(4) Uani 1 1 d U A .
H4 H 0.6931 0.0604 0.3562 0.038 Uiso 1 1 calc R . .
N5 N 0.6221(10) 0.3438(6) 0.3387(6) 0.049(5) Uani 1 1 d U A .
N6 N 0.5591(10) 0.2784(6) 0.4129(5) 0.041(4) Uani 1 1 d U A .
H6 H 0.5090 0.2607 0.4178 0.049 Uiso 1 1 calc R . .
N7 N 0.5162(11) 0.2758(6) 0.2842(6) 0.055(5) Uani 1 1 d U A .
H7 H 0.5263 0.2490 0.2610 0.066 Uiso 1 1 calc R . .
N8 N 0.7225(9) 0.2494(6) 0.3265(6) 0.048(4) Uani 1 1 d U A .
H8 H 0.7433 0.2230 0.3476 0.057 Uiso 1 1 calc R . .
C1 C 0.4852(10) -0.0377(6) 0.3992(6) 0.027(4) Uani 1 1 d U . .
H1A H 0.5333 -0.0439 0.4205 0.033 Uiso 1 1 calc R A .
H1B H 0.4526 -0.0722 0.3982 0.033 Uiso 1 1 calc R . .
C2 C 0.4319(11) 0.0088(7) 0.4200(7) 0.036(5) Uani 1 1 d U A .
H2A H 0.3803 0.0129 0.4012 0.044 Uiso 1 1 calc R . .
H2B H 0.4173 0.0008 0.4538 0.044 Uiso 1 1 calc R . .
C3 C 0.5386(11) 0.0654(7) 0.4591(6) 0.029(4) Uani 1 1 d U . .
H3A H 0.5684 0.0301 0.4634 0.035 Uiso 1 1 calc R A .
H3B H 0.5049 0.0718 0.4883 0.035 Uiso 1 1 calc R . .
C4 C 0.6006(11) 0.1115(7) 0.4543(6) 0.026(4) Uani 1 1 d U A .
C5 C 0.6788(11) 0.1133(7) 0.4451(6) 0.031(4) Uani 1 1 d U . .
H5A H 0.7141 0.0824 0.4407 0.038 Uiso 1 1 calc R A .
C6 C 0.7024(11) 0.1695(7) 0.4427(6) 0.033(5) Uani 1 1 d U . .
H6A H 0.7565 0.1833 0.4374 0.039 Uiso 1 1 calc R . .
C7 C 0.6345(12) 0.1991(7) 0.4494(6) 0.031(5) Uani 1 1 d U . .
C8 C 0.6157(11) 0.2589(7) 0.4504(7) 0.038(5) Uani 1 1 d U A .
H8A H 0.5917 0.2680 0.4821 0.046 Uiso 1 1 calc R . .
H8B H 0.6683 0.2795 0.4475 0.046 Uiso 1 1 calc R . .
C9 C 0.5425(13) 0.3382(8) 0.4143(8) 0.056(6) Uani 1 1 d U . .
H9A H 0.5395 0.3512 0.4480 0.067 Uiso 1 1 calc R A .
H9B H 0.4894 0.3466 0.3983 0.067 Uiso 1 1 calc R . .
C10 C 0.6155(12) 0.3674(7) 0.3873(7) 0.043(5) Uani 1 1 d U A .
H10A H 0.6050 0.4075 0.3852 0.052 Uiso 1 1 calc R . .
H10B H 0.6677 0.3616 0.4051 0.052 Uiso 1 1 calc R . .
C11 C 0.5940(12) -0.0544(7) 0.3406(7) 0.047(5) Uani 1 1 d U . .
H11A H 0.6005 -0.0600 0.3055 0.056 Uiso 1 1 calc R A .
H11B H 0.5945 -0.0909 0.3565 0.056 Uiso 1 1 calc R . .
C12 C 0.6632(12) -0.0183(7) 0.3600(7) 0.045(5) Uani 1 1 d U A .
H12A H 0.6578 -0.0150 0.3953 0.054 Uiso 1 1 calc R . .
H12B H 0.7171 -0.0358 0.3529 0.054 Uiso 1 1 calc R . .
C13 C 0.6881(12) 0.0394(8) 0.2868(7) 0.048(6) Uani 1 1 d U . .
H13A H 0.7468 0.0283 0.2852 0.057 Uiso 1 1 calc R A .
H13B H 0.6558 0.0125 0.2678 0.057 Uiso 1 1 calc R . .
C14 C 0.6792(12) 0.0946(8) 0.2646(7) 0.042(5) Uani 1 1 d U A .
C15 C 0.6362(13) 0.1132(8) 0.2265(7) 0.047(5) Uani 1 1 d U . .
H15A H 0.6029 0.0923 0.2051 0.057 Uiso 1 1 calc R A .
C16 C 0.6512(14) 0.1704(9) 0.2252(8) 0.056(6) Uani 1 1 d U . .
H16A H 0.6279 0.1960 0.2032 0.068 Uiso 1 1 calc R . .
C17 C 0.7042(12) 0.1823(7) 0.2607(7) 0.041(5) Uani 1 1 d U . .
C18 C 0.7468(13) 0.2336(7) 0.2766(6) 0.045(5) Uani 1 1 d U A .
H18A H 0.7327 0.2640 0.2543 0.054 Uiso 1 1 calc R . .
H18B H 0.8072 0.2279 0.2752 0.054 Uiso 1 1 calc R . .
C19 C 0.7602(15) 0.3048(9) 0.3394(8) 0.066(7) Uani 1 1 d U . .
H19A H 0.7652 0.3082 0.3747 0.080 Uiso 1 1 calc R A .
H19B H 0.8161 0.3077 0.3252 0.080 Uiso 1 1 calc R . .
C20 C 0.7076(13) 0.3488(9) 0.3207(8) 0.058(6) Uani 1 1 d U A .
H20A H 0.7074 0.3474 0.2851 0.070 Uiso 1 1 calc R . .
H20B H 0.7305 0.3850 0.3305 0.070 Uiso 1 1 calc R . .
C21 C 0.4511(12) -0.0381(7) 0.3165(6) 0.037(5) Uani 1 1 d U . .
H21A H 0.3960 -0.0317 0.3309 0.045 Uiso 1 1 calc R A .
H21B H 0.4554 -0.0776 0.3079 0.045 Uiso 1 1 calc R . .
C22 C 0.4604(12) -0.0024(7) 0.2706(6) 0.037(5) Uani 1 1 d U A .
H22A H 0.5131 -0.0108 0.2542 0.044 Uiso 1 1 calc R . .
H22B H 0.4144 -0.0096 0.2481 0.044 Uiso 1 1 calc R . .
C23 C 0.3745(12) 0.0795(8) 0.2897(7) 0.043(5) Uani 1 1 d U . .
H23A H 0.3516 0.0823 0.2567 0.052 Uiso 1 1 calc R A .
H23B H 0.3389 0.0539 0.3082 0.052 Uiso 1 1 calc R . .
C24 C 0.3721(12) 0.1340(8) 0.3123(7) 0.039(5) Uani 1 1 d U A .
C25 C 0.3430(13) 0.1533(9) 0.3523(9) 0.060(6) Uani 1 1 d U . .
H25A H 0.3147 0.1317 0.3756 0.072 Uiso 1 1 calc R A .
C26 C 0.3586(13) 0.2101(8) 0.3571(8) 0.051(6) Uani 1 1 d U . .
H26A H 0.3458 0.2335 0.3835 0.062 Uiso 1 1 calc R . .
C27 C 0.3943(13) 0.2227(8) 0.3172(8) 0.050(6) Uani 1 1 d U . .
C28 C 0.4262(15) 0.2756(10) 0.2940(9) 0.077(8) Uani 1 1 d U A .
H28A H 0.3964 0.2814 0.2633 0.092 Uiso 1 1 calc R . .
H28B H 0.4130 0.3070 0.3154 0.092 Uiso 1 1 calc R . .
C29 C 0.5465(15) 0.3289(8) 0.2648(8) 0.069(7) Uani 1 1 d U . .
H29A H 0.5059 0.3443 0.2418 0.083 Uiso 1 1 calc R A .
H29B H 0.5994 0.3232 0.2476 0.083 Uiso 1 1 calc R . .
C30 C 0.5592(15) 0.3693(8) 0.3072(8) 0.063(7) Uani 1 1 d U A .
H30A H 0.5785 0.4056 0.2954 0.076 Uiso 1 1 calc R . .
H30B H 0.5069 0.3746 0.3250 0.076 Uiso 1 1 calc R . .
C100 C 0.5708(9) 0.1831(6) 0.3464(6) 0.027(4) Uani 0.50 1 d PU A 1
N100 N 0.5577(9) 0.1380(7) 0.3456(6) 0.029(4) Uani 0.50 1 d PU A 1
C101 C 0.5577(9) 0.1380(7) 0.3456(6) 0.029(4) Uani 0.50 1 d PU A 2
N101 N 0.5708(9) 0.1831(6) 0.3464(6) 0.027(4) Uani 0.50 1 d PU A 2
S41 S 0.3140(3) 0.1066(2) 0.50972(19) 0.0456(14) Uani 1 1 d DU . .
O41 O 0.2901(9) 0.1426(6) 0.5488(5) 0.080(5) Uani 1 1 d DU . .
O42 O 0.3476(8) 0.0553(5) 0.5246(4) 0.059(4) Uani 1 1 d DU . .
O43 O 0.3587(8) 0.1336(5) 0.4712(4) 0.060(4) Uani 1 1 d DU . .
C41 C 0.2151(13) 0.0889(8) 0.4824(7) 0.075(7) Uani 1 1 d DU . .
F41 F 0.1806(10) 0.1344(7) 0.4657(6) 0.122(6) Uani 1 1 d DU . .
F42 F 0.2266(9) 0.0576(6) 0.4450(5) 0.104(5) Uani 1 1 d DU . .
F43 F 0.1655(8) 0.0662(6) 0.5122(5) 0.102(5) Uani 1 1 d DU . .
S51 S 0.2132(4) -0.0937(2) 0.2975(2) 0.0645(19) Uani 1 1 d DU . .
O51 O 0.2773(9) -0.0585(6) 0.2768(5) 0.072(5) Uani 1 1 d DU . .
O52 O 0.1377(8) -0.0929(6) 0.2724(5) 0.071(5) Uani 1 1 d DU . .
O53 O 0.2426(11) -0.1476(5) 0.3101(6) 0.089(5) Uani 1 1 d DU . .
C51 C 0.1940(13) -0.0571(9) 0.3536(7) 0.092(9) Uani 1 1 d DU . .
F51 F 0.1345(11) -0.0834(8) 0.3761(6) 0.147(7) Uani 1 1 d DU . .
F52 F 0.1678(11) -0.0076(7) 0.3452(6) 0.133(6) Uani 1 1 d DU . .
F53 F 0.2578(9) -0.0567(6) 0.3817(5) 0.098(5) Uani 1 1 d DU . .
S61 S 0.4049(8) 0.4491(5) 0.6423(4) 0.044(3) Uani 0.40 1 d PDU B 1
O61 O 0.3791(18) 0.5052(9) 0.6541(11) 0.058(10) Uani 0.40 1 d PDU B 1
O62 O 0.4656(19) 0.4285(14) 0.6740(10) 0.069(14) Uani 0.40 1 d PDU B 1
O63 O 0.338(2) 0.4117(16) 0.6311(17) 0.10(2) Uani 0.40 1 d PDU B 1
C61 C 0.4601(19) 0.4602(13) 0.5860(10) 0.056(18) Uani 0.40 1 d PDU B 1
F61 F 0.494(3) 0.4133(16) 0.5724(14) 0.137(18) Uani 0.40 1 d PDU B 1
F62 F 0.408(2) 0.4748(16) 0.5530(10) 0.120(14) Uani 0.40 1 d PDU B 1
F63 F 0.517(2) 0.4963(19) 0.5906(15) 0.19(3) Uani 0.40 1 d PDU B 1
S61' S 0.3903(6) 0.3944(4) 0.6414(3) 0.050(3) Uani 0.60 1 d PDU C 2
O62' O 0.4335(14) 0.4063(10) 0.6853(6) 0.061(8) Uani 0.60 1 d PDU C 2
O63' O 0.3269(13) 0.4314(10) 0.6294(11) 0.078(11) Uani 0.60 1 d PDU C 2
O61' O 0.3682(14) 0.3357(7) 0.6353(8) 0.066(7) Uani 0.60 1 d PDU C 2
C61' C 0.4705(16) 0.4082(12) 0.5968(9) 0.13(2) Uani 0.60 1 d PDU C 2
F61' F 0.4385(18) 0.4008(12) 0.5540(8) 0.126(10) Uani 0.60 1 d PDU C 2
F62' F 0.5319(16) 0.3746(13) 0.6020(11) 0.167(14) Uani 0.60 1 d PDU C 2
F63' F 0.498(2) 0.4579(11) 0.5989(10) 0.130(12) Uani 0.60 1 d PDU C 2
O1W O 0.4068(15) 0.2465(10) 0.4697(8) 0.152(5) Uiso 1 1 d . . .
O2W O 0.4697(15) 0.2442(10) 0.1854(8) 0.152(5) Uiso 1 1 d . . .
O3W O 0.3833(15) -0.1756(10) 0.3711(9) 0.152(5) 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 0.0294(12) 0.0181(11) 0.0285(11) -0.0005(10) 0.0018(11) -0.0014(10)
Cu2 0.0380(14) 0.0223(12) 0.0433(14) 0.0001(11) -0.0081(13) -0.0084(11)
O1 0.025(6) 0.031(6) 0.033(6) -0.008(6) -0.004(6) 0.009(6)
O2 0.051(8) 0.041(8) 0.072(9) 0.014(7) -0.024(7) -0.006(7)
O3 0.039(7) 0.047(7) 0.041(7) -0.011(6) 0.020(6) -0.011(7)
N1 0.035(8) 0.015(6) 0.032(8) 0.001(6) 0.003(7) -0.006(6)
N2 0.019(7) 0.023(7) 0.025(7) 0.004(6) -0.002(6) -0.002(6)
N3 0.047(9) 0.025(7) 0.039(8) -0.001(7) -0.001(7) -0.012(7)
N4 0.035(8) 0.024(7) 0.036(8) 0.000(6) 0.007(7) 0.014(7)
N5 0.054(10) 0.035(8) 0.057(9) 0.013(8) -0.010(8) -0.017(7)
N6 0.043(9) 0.032(8) 0.047(8) -0.004(7) -0.002(7) -0.003(7)
N7 0.069(11) 0.025(8) 0.069(10) 0.019(7) -0.016(9) -0.012(8)
N8 0.043(9) 0.044(9) 0.055(9) -0.019(7) 0.006(8) -0.007(8)
C1 0.024(9) 0.017(8) 0.040(9) 0.002(7) -0.005(8) -0.001(7)
C2 0.037(10) 0.030(9) 0.043(10) 0.005(8) -0.004(8) -0.004(8)
C3 0.040(9) 0.023(8) 0.025(8) 0.000(7) 0.002(8) -0.003(8)
C4 0.025(9) 0.032(9) 0.022(8) -0.001(7) 0.009(8) 0.023(8)
C5 0.028(9) 0.040(9) 0.026(9) -0.003(8) 0.001(8) 0.003(8)
C6 0.019(9) 0.049(10) 0.030(9) -0.008(8) -0.007(8) -0.010(8)
C7 0.042(10) 0.032(9) 0.017(8) -0.012(7) -0.011(8) 0.001(9)
C8 0.038(10) 0.029(9) 0.047(10) -0.015(8) 0.009(8) -0.003(8)
C9 0.054(11) 0.044(10) 0.070(11) -0.009(9) -0.003(10) 0.001(10)
C10 0.042(10) 0.031(9) 0.056(10) -0.019(8) -0.016(9) 0.000(8)
C11 0.054(10) 0.028(9) 0.058(10) -0.001(9) 0.016(9) 0.012(9)
C12 0.037(10) 0.046(10) 0.051(10) 0.003(9) 0.011(9) 0.022(9)
C13 0.042(10) 0.054(11) 0.047(10) -0.010(9) 0.013(9) 0.001(9)
C14 0.036(10) 0.039(10) 0.050(10) -0.011(9) 0.006(9) 0.009(9)
C15 0.051(11) 0.052(11) 0.038(10) -0.001(9) 0.016(9) -0.022(9)
C16 0.054(11) 0.058(11) 0.057(11) -0.003(9) -0.004(10) -0.017(10)
C17 0.050(11) 0.026(9) 0.045(10) -0.009(8) 0.006(9) -0.015(9)
C18 0.053(10) 0.031(9) 0.050(10) -0.015(8) 0.015(9) -0.023(9)
C19 0.064(12) 0.068(11) 0.068(12) -0.004(10) 0.008(11) -0.025(10)
C20 0.066(12) 0.048(11) 0.061(11) -0.006(9) 0.006(10) -0.027(10)
C21 0.041(10) 0.028(9) 0.043(10) -0.017(8) 0.003(9) -0.009(8)
C22 0.039(10) 0.037(9) 0.036(9) 0.000(8) 0.009(9) 0.001(9)
C23 0.040(10) 0.045(10) 0.045(10) 0.005(8) -0.020(9) -0.008(9)
C24 0.047(10) 0.034(9) 0.038(10) 0.019(8) -0.018(9) -0.009(9)
C25 0.044(11) 0.059(11) 0.078(12) 0.007(10) -0.002(10) 0.006(9)
C26 0.043(10) 0.040(10) 0.071(12) -0.002(9) -0.014(10) 0.013(9)
C27 0.049(11) 0.034(10) 0.066(11) -0.002(9) -0.027(10) 0.002(9)
C28 0.072(13) 0.068(12) 0.090(13) 0.002(11) -0.019(11) 0.002(11)
C29 0.084(13) 0.053(11) 0.072(12) 0.025(10) -0.018(11) -0.018(10)
C30 0.078(12) 0.037(10) 0.073(12) 0.009(9) -0.018(10) -0.022(10)
C100 0.028(7) 0.024(7) 0.030(7) -0.007(7) 0.000(7) 0.000(6)
N100 0.024(7) 0.033(7) 0.030(7) 0.003(7) 0.000(7) -0.001(6)
C101 0.024(7) 0.033(7) 0.030(7) 0.003(7) 0.000(7) -0.001(6)
N101 0.028(7) 0.024(7) 0.030(7) -0.007(7) 0.000(7) 0.000(6)
S41 0.038(3) 0.053(3) 0.046(3) -0.010(3) 0.006(3) 0.009(3)
O41 0.064(9) 0.097(10) 0.078(9) -0.022(8) 0.025(8) 0.006(8)
O42 0.062(9) 0.062(8) 0.052(8) 0.015(7) 0.005(7) 0.014(8)
O43 0.065(9) 0.054(8) 0.060(8) 0.007(7) 0.007(7) 0.004(7)
C41 0.078(13) 0.072(12) 0.075(13) -0.013(11) -0.002(11) 0.015(11)
F41 0.094(10) 0.124(11) 0.149(12) -0.031(9) -0.024(9) 0.039(9)
F42 0.083(9) 0.129(10) 0.101(9) -0.058(9) -0.006(8) -0.009(9)
F43 0.076(9) 0.120(10) 0.109(10) -0.031(9) 0.034(8) -0.033(8)
S51 0.099(5) 0.039(3) 0.055(4) -0.002(3) -0.028(4) -0.001(4)
O51 0.078(10) 0.067(9) 0.071(9) 0.025(8) -0.005(8) -0.008(8)
O52 0.069(9) 0.059(8) 0.086(10) 0.011(7) -0.027(8) -0.021(8)
O53 0.122(11) 0.069(9) 0.074(9) 0.013(8) -0.028(9) 0.004(9)
C51 0.082(14) 0.099(14) 0.095(14) 0.016(12) -0.009(12) -0.010(12)
F51 0.140(12) 0.177(13) 0.124(11) -0.006(10) 0.009(10) -0.042(11)
F52 0.152(12) 0.122(11) 0.124(11) -0.014(10) 0.006(10) 0.017(10)
F53 0.111(10) 0.111(10) 0.070(8) -0.020(8) -0.016(8) -0.047(9)
S61 0.036(7) 0.052(8) 0.043(7) 0.005(6) -0.007(6) -0.010(6)
O61 0.059(15) 0.053(14) 0.063(15) -0.004(12) 0.007(13) -0.005(12)
O62 0.073(18) 0.072(18) 0.063(17) 0.006(13) -0.005(13) -0.005(13)
O63 0.09(2) 0.09(2) 0.11(2) 0.005(14) -0.001(14) 0.000(15)
C61 0.05(2) 0.06(2) 0.05(2) 0.001(14) 0.004(14) 0.009(14)
F61 0.13(2) 0.14(2) 0.14(2) 0.005(14) 0.005(15) -0.003(15)
F62 0.125(19) 0.129(19) 0.105(18) 0.006(13) 0.002(14) -0.002(14)
F63 0.20(3) 0.19(3) 0.19(3) -0.001(15) 0.016(15) -0.004(15)
S61' 0.042(6) 0.068(6) 0.040(5) -0.003(5) 0.002(4) 0.001(5)
O62' 0.068(13) 0.075(13) 0.042(12) 0.004(10) -0.008(11) -0.013(11)
O63' 0.059(15) 0.074(15) 0.099(16) 0.009(12) 0.005(12) -0.003(12)
O61' 0.061(12) 0.083(13) 0.055(12) -0.010(10) 0.010(10) 0.001(11)
C61' 0.13(3) 0.12(3) 0.12(3) 0.005(15) -0.001(15) -0.008(15)
F61' 0.146(16) 0.134(15) 0.097(14) -0.023(12) 0.019(13) -0.030(13)
F62' 0.150(18) 0.175(18) 0.175(18) -0.011(13) 0.025(13) 0.002(14)
F63' 0.137(17) 0.128(16) 0.126(16) -0.015(13) 0.012(13) -0.024(13)

_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 N100 1.959(16) . ?
Cu1 N1 2.046(12) . ?
Cu1 N2 2.083(12) . ?
Cu1 N4 2.110(14) . ?
Cu1 N3 2.113(14) . ?
Cu2 C100 1.926(15) . ?
Cu2 N5 2.061(14) . ?
Cu2 N7 2.094(16) . ?
Cu2 N8 2.106(15) . ?
Cu2 N6 2.110(14) . ?
O1 C4 1.365(18) . ?
O1 C7 1.39(2) . ?
O2 C24 1.38(2) . ?
O2 C27 1.43(2) . ?
O3 C14 1.33(2) . ?
O3 C17 1.38(2) . ?
N1 C21 1.44(2) . ?
N1 C1 1.451(19) . ?
N1 C11 1.51(2) . ?
N2 C3 1.485(19) . ?
N2 C2 1.51(2) . ?
N3 C23 1.48(2) . ?
N3 C22 1.49(2) . ?
N4 C12 1.47(2) . ?
N4 C13 1.50(2) . ?
N5 C10 1.47(2) . ?
N5 C20 1.48(2) . ?
N5 C30 1.48(2) . ?
N6 C8 1.47(2) . ?
N6 C9 1.47(2) . ?
N7 C29 1.48(2) . ?
N7 C28 1.48(3) . ?
N8 C18 1.49(2) . ?
N8 C19 1.52(2) . ?
C1 C2 1.53(2) . ?
C3 C4 1.51(2) . ?
C4 C5 1.29(2) . ?
C5 C6 1.41(2) . ?
C6 C7 1.33(2) . ?
C7 C8 1.48(2) . ?
C9 C10 1.57(3) . ?
C11 C12 1.52(3) . ?
C13 C14 1.48(3) . ?
C14 C15 1.35(3) . ?
C15 C16 1.41(3) . ?
C16 C17 1.34(3) . ?
C17 C18 1.49(2) . ?
C19 C20 1.46(3) . ?
C21 C22 1.55(2) . ?
C23 C24 1.47(2) . ?
C24 C25 1.30(3) . ?
C25 C26 1.40(3) . ?
C26 C27 1.29(3) . ?
C27 C28 1.52(3) . ?
C29 C30 1.55(3) . ?
C100 N100 1.113(18) . ?
S41 O42 1.418(11) . ?
S41 O41 1.447(12) . ?
S41 O43 1.449(12) . ?
S41 C41 1.82(2) . ?
C41 F43 1.278(19) . ?
C41 F42 1.301(18) . ?
C41 F41 1.320(19) . ?
S51 O52 1.409(12) . ?
S51 O53 1.434(13) . ?
S51 O51 1.461(12) . ?
S51 C51 1.82(2) . ?
C51 F52 1.293(19) . ?
C51 F53 1.295(19) . ?
C51 F51 1.31(2) . ?
S61 O62 1.410(17) . ?
S61 O63 1.446(18) . ?
S61 O61 1.460(16) . ?
S61 C61 1.82(2) . ?
C61 F63 1.28(2) . ?
C61 F62 1.29(2) . ?
C61 F61 1.32(2) . ?
S61' O63' 1.404(17) . ?
S61' O62' 1.436(15) . ?
S61' O61' 1.477(15) . ?
S61' C61' 1.83(2) . ?
C61' F63' 1.28(2) . ?
C61' F62' 1.29(2) . ?
C61' F61' 1.31(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
N100 Cu1 N1 179.2(6) . . ?
N100 Cu1 N2 94.9(6) . . ?
N1 Cu1 N2 85.6(5) . . ?
N100 Cu1 N4 93.8(6) . . ?
N1 Cu1 N4 85.4(5) . . ?
N2 Cu1 N4 121.4(5) . . ?
N100 Cu1 N3 96.0(6) . . ?
N1 Cu1 N3 84.3(5) . . ?
N2 Cu1 N3 120.0(5) . . ?
N4 Cu1 N3 116.5(6) . . ?
C100 Cu2 N5 178.4(7) . . ?
C100 Cu2 N7 95.2(6) . . ?
N5 Cu2 N7 85.5(6) . . ?
C100 Cu2 N8 95.5(6) . . ?
N5 Cu2 N8 85.4(7) . . ?
N7 Cu2 N8 118.0(7) . . ?
C100 Cu2 N6 94.4(6) . . ?
N5 Cu2 N6 84.0(6) . . ?
N7 Cu2 N6 120.2(7) . . ?
N8 Cu2 N6 119.5(6) . . ?
C4 O1 C7 106.1(13) . . ?
C24 O2 C27 102.1(16) . . ?
C14 O3 C17 105.9(15) . . ?
C21 N1 C1 109.7(13) . . ?
C21 N1 C11 111.5(13) . . ?
C1 N1 C11 110.5(13) . . ?
C21 N1 Cu1 108.7(10) . . ?
C1 N1 Cu1 107.8(9) . . ?
C11 N1 Cu1 108.7(10) . . ?
C3 N2 C2 110.3(12) . . ?
C3 N2 Cu1 118.6(10) . . ?
C2 N2 Cu1 104.8(9) . . ?
C23 N3 C22 113.2(14) . . ?
C23 N3 Cu1 119.3(11) . . ?
C22 N3 Cu1 105.4(11) . . ?
C12 N4 C13 115.1(14) . . ?
C12 N4 Cu1 101.7(10) . . ?
C13 N4 Cu1 114.0(11) . . ?
C10 N5 C20 110.3(15) . . ?
C10 N5 C30 109.3(16) . . ?
C20 N5 C30 114.3(16) . . ?
C10 N5 Cu2 109.1(11) . . ?
C20 N5 Cu2 106.6(13) . . ?
C30 N5 Cu2 107.1(11) . . ?
C8 N6 C9 114.3(15) . . ?
C8 N6 Cu2 114.9(11) . . ?
C9 N6 Cu2 106.3(12) . . ?
C29 N7 C28 113.4(18) . . ?
C29 N7 Cu2 103.1(12) . . ?
C28 N7 Cu2 117.9(14) . . ?
C18 N8 C19 109.8(15) . . ?
C18 N8 Cu2 118.4(12) . . ?
C19 N8 Cu2 103.3(12) . . ?
N1 C1 C2 111.6(13) . . ?
N2 C2 C1 106.3(14) . . ?
N2 C3 C4 112.7(13) . . ?
C5 C4 O1 110.4(16) . . ?
C5 C4 C3 134.1(16) . . ?
O1 C4 C3 115.3(14) . . ?
C4 C5 C6 107.9(17) . . ?
C7 C6 C5 106.9(16) . . ?
C6 C7 O1 108.7(14) . . ?
C6 C7 C8 134.7(18) . . ?
O1 C7 C8 116.6(16) . . ?
N6 C8 C7 115.6(14) . . ?
N6 C9 C10 106.9(16) . . ?
N5 C10 C9 108.7(15) . . ?
N1 C11 C12 106.6(13) . . ?
N4 C12 C11 110.7(15) . . ?
C14 C13 N4 114.1(15) . . ?
O3 C14 C15 112.1(18) . . ?
O3 C14 C13 114.9(18) . . ?
C15 C14 C13 133.0(19) . . ?
C14 C15 C16 105.1(19) . . ?
C17 C16 C15 108(2) . . ?
C16 C17 O3 109.2(17) . . ?
C16 C17 C18 134(2) . . ?
O3 C17 C18 116.9(17) . . ?
C17 C18 N8 111.5(15) . . ?
C20 C19 N8 109.2(18) . . ?
C19 C20 N5 111.5(18) . . ?
N1 C21 C22 110.7(14) . . ?
N3 C22 C21 106.2(13) . . ?
C24 C23 N3 113.1(15) . . ?
C25 C24 O2 109.5(18) . . ?
C25 C24 C23 134.8(19) . . ?
O2 C24 C23 115.8(18) . . ?
C24 C25 C26 112(2) . . ?
C27 C26 C25 103(2) . . ?
C26 C27 O2 113.3(18) . . ?
C26 C27 C28 136(2) . . ?
O2 C27 C28 111.0(19) . . ?
N7 C28 C27 114.5(19) . . ?
N7 C29 C30 108.5(17) . . ?
N5 C30 C29 106.2(17) . . ?
N100 C100 Cu2 174.7(16) . . ?
C100 N100 Cu1 176.5(16) . . ?
O42 S41 O41 114.4(9) . . ?
O42 S41 O43 114.8(8) . . ?
O41 S41 O43 114.5(9) . . ?
O42 S41 C41 104.6(9) . . ?
O41 S41 C41 102.7(9) . . ?
O43 S41 C41 103.7(9) . . ?
F43 C41 F42 110.9(18) . . ?
F43 C41 F41 108.7(18) . . ?
F42 C41 F41 105.6(17) . . ?
F43 C41 S41 112.5(15) . . ?
F42 C41 S41 110.1(14) . . ?
F41 C41 S41 108.8(14) . . ?
O52 S51 O53 114.9(9) . . ?
O52 S51 O51 114.5(9) . . ?
O53 S51 O51 113.1(10) . . ?
O52 S51 C51 105.6(9) . . ?
O53 S51 C51 106.9(9) . . ?
O51 S51 C51 100.1(9) . . ?
F52 C51 F53 111.4(19) . . ?
F52 C51 F51 107.2(19) . . ?
F53 C51 F51 107.7(18) . . ?
F52 C51 S51 110.6(15) . . ?
F53 C51 S51 112.5(15) . . ?
F51 C51 S51 107.2(16) . . ?
O62 S61 O63 116(2) . . ?
O62 S61 O61 112.9(17) . . ?
O63 S61 O61 115(2) . . ?
O62 S61 C61 104.3(16) . . ?
O63 S61 C61 105.9(18) . . ?
O61 S61 C61 101.3(14) . . ?
F63 C61 F62 111(3) . . ?
F63 C61 F61 108(3) . . ?
F62 C61 F61 108(3) . . ?
F63 C61 S61 112(2) . . ?
F62 C61 S61 109(2) . . ?
F61 C61 S61 109(2) . . ?
O63' S61' O62' 115.5(15) . . ?
O63' S61' O61' 114.2(15) . . ?
O62' S61' O61' 114.2(13) . . ?
O63' S61' C61' 104.0(14) . . ?
O62' S61' C61' 101.2(13) . . ?
O61' S61' C61' 105.8(12) . . ?
F63' C61' F62' 109(2) . . ?
F63' C61' F61' 108(2) . . ?
F62' C61' F61' 109(2) . . ?
F63' C61' S61' 113(2) . . ?
F62' C61' S61' 111(2) . . ?
F61' C61' S61' 108.1(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C21 111.9(11) . . . . ?
N4 Cu1 N1 C21 -126.1(11) . . . . ?
N3 Cu1 N1 C21 -8.9(11) . . . . ?
N2 Cu1 N1 C1 -6.9(10) . . . . ?
N4 Cu1 N1 C1 115.1(11) . . . . ?
N3 Cu1 N1 C1 -127.7(11) . . . . ?
N2 Cu1 N1 C11 -126.6(12) . . . . ?
N4 Cu1 N1 C11 -4.6(11) . . . . ?
N3 Cu1 N1 C11 112.6(12) . . . . ?
N100 Cu1 N2 C3 -77.3(12) . . . . ?
N1 Cu1 N2 C3 102.1(11) . . . . ?
N4 Cu1 N2 C3 20.1(13) . . . . ?
N3 Cu1 N2 C3 -177.1(10) . . . . ?
N100 Cu1 N2 C2 159.1(10) . . . . ?
N1 Cu1 N2 C2 -21.5(10) . . . . ?
N4 Cu1 N2 C2 -103.5(10) . . . . ?
N3 Cu1 N2 C2 59.3(11) . . . . ?
N100 Cu1 N3 C23 -72.8(13) . . . . ?
N1 Cu1 N3 C23 107.9(13) . . . . ?
N2 Cu1 N3 C23 26.3(14) . . . . ?
N4 Cu1 N3 C23 -170.1(11) . . . . ?
N100 Cu1 N3 C22 158.6(11) . . . . ?
N1 Cu1 N3 C22 -20.7(11) . . . . ?
N2 Cu1 N3 C22 -102.2(11) . . . . ?
N4 Cu1 N3 C22 61.3(12) . . . . ?
N100 Cu1 N4 C12 155.8(11) . . . . ?
N1 Cu1 N4 C12 -24.3(11) . . . . ?
N2 Cu1 N4 C12 57.7(12) . . . . ?
N3 Cu1 N4 C12 -105.6(11) . . . . ?
N100 Cu1 N4 C13 -79.8(12) . . . . ?
N1 Cu1 N4 C13 100.2(12) . . . . ?
N2 Cu1 N4 C13 -177.8(11) . . . . ?
N3 Cu1 N4 C13 18.8(13) . . . . ?
N7 Cu2 N5 C10 130.7(13) . . . . ?
N8 Cu2 N5 C10 -110.7(13) . . . . ?
N6 Cu2 N5 C10 9.6(12) . . . . ?
N7 Cu2 N5 C20 -110.2(13) . . . . ?
N8 Cu2 N5 C20 8.4(13) . . . . ?
N6 Cu2 N5 C20 128.7(13) . . . . ?
N7 Cu2 N5 C30 12.6(14) . . . . ?
N8 Cu2 N5 C30 131.2(14) . . . . ?
N6 Cu2 N5 C30 -108.5(14) . . . . ?
C100 Cu2 N6 C8 73.2(12) . . . . ?
N5 Cu2 N6 C8 -106.9(12) . . . . ?
N7 Cu2 N6 C8 171.9(11) . . . . ?
N8 Cu2 N6 C8 -25.6(14) . . . . ?
C100 Cu2 N6 C9 -159.3(12) . . . . ?
N5 Cu2 N6 C9 20.6(12) . . . . ?
N7 Cu2 N6 C9 -60.6(14) . . . . ?
N8 Cu2 N6 C9 101.9(13) . . . . ?
C100 Cu2 N7 C29 -162.1(14) . . . . ?
N5 Cu2 N7 C29 19.3(14) . . . . ?
N8 Cu2 N7 C29 -63.0(15) . . . . ?
N6 Cu2 N7 C29 99.8(14) . . . . ?
C100 Cu2 N7 C28 72.2(16) . . . . ?
N5 Cu2 N7 C28 -106.4(16) . . . . ?
N8 Cu2 N7 C28 171.3(14) . . . . ?
N6 Cu2 N7 C28 -26.0(17) . . . . ?
C100 Cu2 N8 C18 78.3(13) . . . . ?
N5 Cu2 N8 C18 -102.9(13) . . . . ?
N7 Cu2 N8 C18 -20.6(15) . . . . ?
N6 Cu2 N8 C18 176.6(11) . . . . ?
C100 Cu2 N8 C19 -160.0(12) . . . . ?
N5 Cu2 N8 C19 18.7(13) . . . . ?
N7 Cu2 N8 C19 101.1(12) . . . . ?
N6 Cu2 N8 C19 -61.8(14) . . . . ?
C21 N1 C1 C2 -83.2(16) . . . . ?
C11 N1 C1 C2 153.5(14) . . . . ?
Cu1 N1 C1 C2 35.0(15) . . . . ?
C3 N2 C2 C1 -84.5(16) . . . . ?
Cu1 N2 C2 C1 44.3(14) . . . . ?
N1 C1 C2 N2 -54.6(17) . . . . ?
C2 N2 C3 C4 170.9(13) . . . . ?
Cu1 N2 C3 C4 50.1(17) . . . . ?
C7 O1 C4 C5 -2.2(18) . . . . ?
C7 O1 C4 C3 -177.8(13) . . . . ?
N2 C3 C4 C5 -105(2) . . . . ?
N2 C3 C4 O1 69.5(18) . . . . ?
O1 C4 C5 C6 2(2) . . . . ?
C3 C4 C5 C6 177.0(17) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 O1 0.5(19) . . . . ?
C5 C6 C7 C8 -178.7(19) . . . . ?
C4 O1 C7 C6 0.9(17) . . . . ?
C4 O1 C7 C8 -179.7(14) . . . . ?
C9 N6 C8 C7 -179.2(16) . . . . ?
Cu2 N6 C8 C7 -55.9(18) . . . . ?
C6 C7 C8 N6 117(2) . . . . ?
O1 C7 C8 N6 -62(2) . . . . ?
C8 N6 C9 C10 83.1(19) . . . . ?
Cu2 N6 C9 C10 -44.8(17) . . . . ?
C20 N5 C10 C9 -153.5(16) . . . . ?
C30 N5 C10 C9 80.0(18) . . . . ?
Cu2 N5 C10 C9 -36.7(17) . . . . ?
N6 C9 C10 N5 55(2) . . . . ?
C21 N1 C11 C12 151.8(14) . . . . ?
C1 N1 C11 C12 -86.0(16) . . . . ?
Cu1 N1 C11 C12 32.0(17) . . . . ?
C13 N4 C12 C11 -73.4(19) . . . . ?
Cu1 N4 C12 C11 50.3(15) . . . . ?
N1 C11 C12 N4 -57.4(19) . . . . ?
C12 N4 C13 C14 176.0(16) . . . . ?
Cu1 N4 C13 C14 59.0(19) . . . . ?
C17 O3 C14 C15 1(2) . . . . ?
C17 O3 C14 C13 -179.0(16) . . . . ?
N4 C13 C14 O3 60(2) . . . . ?
N4 C13 C14 C15 -120(2) . . . . ?
O3 C14 C15 C16 -2(2) . . . . ?
C13 C14 C15 C16 178(2) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C15 C16 C17 O3 -2(2) . . . . ?
C15 C16 C17 C18 176(2) . . . . ?
C14 O3 C17 C16 1(2) . . . . ?
C14 O3 C17 C18 -178.0(16) . . . . ?
C16 C17 C18 N8 118(2) . . . . ?
O3 C17 C18 N8 -63(2) . . . . ?
C19 N8 C18 C17 -174.3(17) . . . . ?
Cu2 N8 C18 C17 -56(2) . . . . ?
C18 N8 C19 C20 83(2) . . . . ?
Cu2 N8 C19 C20 -43.7(19) . . . . ?
N8 C19 C20 N5 56(2) . . . . ?
C10 N5 C20 C19 82(2) . . . . ?
C30 N5 C20 C19 -154.7(17) . . . . ?
Cu2 N5 C20 C19 -37(2) . . . . ?
C1 N1 C21 C22 154.3(13) . . . . ?
C11 N1 C21 C22 -83.1(17) . . . . ?
Cu1 N1 C21 C22 36.7(16) . . . . ?
C23 N3 C22 C21 -88.2(18) . . . . ?
Cu1 N3 C22 C21 43.9(15) . . . . ?
N1 C21 C22 N3 -55.5(19) . . . . ?
C22 N3 C23 C24 171.6(14) . . . . ?
Cu1 N3 C23 C24 46.7(19) . . . . ?
C27 O2 C24 C25 -1(2) . . . . ?
C27 O2 C24 C23 179.0(16) . . . . ?
N3 C23 C24 C25 -112(3) . . . . ?
N3 C23 C24 O2 69(2) . . . . ?
O2 C24 C25 C26 -1(2) . . . . ?
C23 C24 C25 C26 179(2) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
C25 C26 C27 O2 -3(2) . . . . ?
C25 C26 C27 C28 177(2) . . . . ?
C24 O2 C27 C26 3(2) . . . . ?
C24 O2 C27 C28 -177.2(16) . . . . ?
C29 N7 C28 C27 -176.0(18) . . . . ?
Cu2 N7 C28 C27 -56(2) . . . . ?
C26 C27 C28 N7 119(3) . . . . ?
O2 C27 C28 N7 -61(2) . . . . ?
C28 N7 C29 C30 81(2) . . . . ?
Cu2 N7 C29 C30 -47(2) . . . . ?
C10 N5 C30 C29 -158.8(16) . . . . ?
C20 N5 C30 C29 77(2) . . . . ?
Cu2 N5 C30 C29 -40.8(19) . . . . ?
N7 C29 C30 N5 61(2) . . . . ?
O42 S41 C41 F43 61.9(16) . . . . ?
O41 S41 C41 F43 -57.9(16) . . . . ?
O43 S41 C41 F43 -177.5(14) . . . . ?
O42 S41 C41 F42 -62.4(16) . . . . ?
O41 S41 C41 F42 177.8(15) . . . . ?
O43 S41 C41 F42 58.3(16) . . . . ?
O42 S41 C41 F41 -177.6(14) . . . . ?
O41 S41 C41 F41 62.6(16) . . . . ?
O43 S41 C41 F41 -57.0(16) . . . . ?
O52 S51 C51 F52 -57.7(18) . . . . ?
O53 S51 C51 F52 179.5(16) . . . . ?
O51 S51 C51 F52 61.4(17) . . . . ?
O52 S51 C51 F53 177.0(15) . . . . ?
O53 S51 C51 F53 54.1(18) . . . . ?
O51 S51 C51 F53 -63.9(17) . . . . ?
O52 S51 C51 F51 58.8(17) . . . . ?
O53 S51 C51 F51 -64.0(18) . . . . ?
O51 S51 C51 F51 177.9(15) . . . . ?
O62 S61 C61 F63 -62(3) . . . . ?
O63 S61 C61 F63 175(3) . . . . ?
O61 S61 C61 F63 55(3) . . . . ?
O62 S61 C61 F62 175(3) . . . . ?
O63 S61 C61 F62 52(3) . . . . ?
O61 S61 C61 F62 -68(3) . . . . ?
O62 S61 C61 F61 57(3) . . . . ?
O63 S61 C61 F61 -65(3) . . . . ?
O61 S61 C61 F61 175(3) . . . . ?
O63' S61' C61' F63' 61(3) . . . . ?
O62' S61' C61' F63' -59(2) . . . . ?
O61' S61' C61' F63' -178(2) . . . . ?
O63' S61' C61' F62' -177(2) . . . . ?
O62' S61' C61' F62' 63(2) . . . . ?
O61' S61' C61' F62' -56(2) . . . . ?
O63' S61' C61' F61' -58(2) . . . . ?
O62' S61' C61' F61' -178(2) . . . . ?
O61' S61' C61' F61' 63(2) . . . . ?

#===END