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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'M. Schroder'
_publ_contact_author_email       M.SCHRODER@NOTTINGHAM.AC.UK

_publ_section_title              
;
Second-Sphere Hydrogen-Bonding in Heteroditopic
Mercaptopyridinium Copper(I) Frameworks
;
loop_
_publ_author_name
'M. Schroder'
'Slawomir Bianketti'
'Alexander Blake'
'Neil Champness'
'P. Hubberstey'
;
C.Wilson
;

# Attachment 'structures.cif.txt'

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 640214'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cu2 N6 S6, 2(Cl)'
_chemical_formula_sum            'C30 H30 Cl2 Cu2 N6 S6'
_chemical_formula_weight         865.02

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   14.4535(15)
_cell_length_b                   7.3436(8)
_cell_length_c                   17.428(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.205(2)
_cell_angle_gamma                90.00
_cell_volume                     1820.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2597
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      24.45

_exptl_crystal_description       tablet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.799 #scaled according to CHECKCIF 0.544
_exptl_absorpt_correction_T_max  0.919 # 0.626
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2001)'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9586
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3205
_reflns_number_gt                2261
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'WinGX - Version 1.70.01; SIR-92'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ' ?'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON (Spek,2003)'

_refine_special_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0224P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3205
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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
Cu Cu 0.00859(2) 0.00312(5) 0.596296(19) 0.02619(11) Uani 1 1 d . . .
S34 S 0.14540(5) -0.06948(11) 0.67994(4) 0.0299(2) Uani 1 1 d . . .
S24 S 0.03667(5) 0.22444(10) 0.49910(4) 0.02518(18) Uani 1 1 d . . .
S14 S -0.10733(5) 0.06673(11) 0.66666(4) 0.02875(19) Uani 1 1 d . . .
C23 C 0.2115(2) 0.2573(4) 0.45897(16) 0.0291(7) Uani 1 1 d . . .
H23 H 0.1825 0.2351 0.4065 0.035 Uiso 1 1 calc R . .
C14 C -0.09875(17) 0.2831(4) 0.70317(15) 0.0226(7) Uani 1 1 d . . .
C13 C -0.04312(19) 0.4193(4) 0.67786(16) 0.0276(7) Uani 1 1 d . . .
H13 H -0.0094 0.3931 0.6371 0.033 Uiso 1 1 calc R . .
C32 C 0.2836(2) -0.2318(4) 0.51183(17) 0.0316(8) Uani 1 1 d . . .
H32 H 0.2710 -0.2497 0.4570 0.038 Uiso 1 1 calc R . .
C24 C 0.15558(19) 0.2662(4) 0.51740(16) 0.0248(7) Uani 1 1 d . . .
N11 N -0.08486(16) 0.6284(3) 0.76736(14) 0.0332(6) Uani 1 1 d . . .
H11 H -0.0792 0.7375 0.7886 0.040 Uiso 1 1 calc R . .
C22 C 0.3060(2) 0.2799(4) 0.47648(18) 0.0347(8) Uani 1 1 d . . .
H22 H 0.3426 0.2729 0.4364 0.042 Uiso 1 1 calc R . .
C33 C 0.21380(19) -0.1729(4) 0.54862(16) 0.0283(7) Uani 1 1 d . . .
H33 H 0.1530 -0.1508 0.5191 0.034 Uiso 1 1 calc R . .
C34 C 0.23014(19) -0.1439(4) 0.63006(16) 0.0254(7) Uani 1 1 d . . .
C26 C 0.2977(2) 0.3304(4) 0.60739(17) 0.0346(8) Uani 1 1 d . . .
H26 H 0.3287 0.3574 0.6589 0.042 Uiso 1 1 calc R . .
N21 N 0.34796(16) 0.3123(3) 0.55043(15) 0.0356(7) Uani 1 1 d . . .
H21 H 0.4096 0.3217 0.5615 0.043 Uiso 1 1 calc R . .
C15 C -0.14977(19) 0.3360(4) 0.76143(16) 0.0306(7) Uani 1 1 d . . .
H15 H -0.1907 0.2509 0.7793 0.037 Uiso 1 1 calc R . .
C25 C 0.2032(2) 0.3109(4) 0.59269(16) 0.0298(7) Uani 1 1 d . . .
H25 H 0.1685 0.3275 0.6336 0.036 Uiso 1 1 calc R . .
C16 C -0.1415(2) 0.5055(5) 0.79229(17) 0.0345(8) Uani 1 1 d . . .
H16 H -0.1761 0.5377 0.8318 0.041 Uiso 1 1 calc R . .
C12 C -0.0364(2) 0.5872(4) 0.71028(17) 0.0316(7) Uani 1 1 d . . .
H12 H 0.0025 0.6766 0.6927 0.038 Uiso 1 1 calc R . .
C36 C 0.3899(2) -0.2400(4) 0.62981(19) 0.0391(8) Uani 1 1 d . . .
H36 H 0.4515 -0.2642 0.6574 0.047 Uiso 1 1 calc R . .
N31 N 0.37011(17) -0.2650(3) 0.55186(15) 0.0355(7) Uani 1 1 d . . .
H31 H 0.4144 -0.3035 0.5271 0.043 Uiso 1 1 calc R . .
C35 C 0.3229(2) -0.1807(4) 0.66889(18) 0.0360(8) Uani 1 1 d . . .
H35 H 0.3384 -0.1634 0.7237 0.043 Uiso 1 1 calc R . .
Cl Cl 0.55777(5) 0.41742(11) 0.59957(4) 0.03034(19) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu S14 2.2929(8) . ?
Cu S34 2.3017(8) . ?
Cu S24 2.3662(8) 3_556 ?
Cu S24 2.4329(8) . ?
S34 C34 1.712(3) . ?
S24 C24 1.719(3) . ?
S14 C14 1.708(3) . ?
C23 C22 1.356(4) . ?
C23 C24 1.409(4) . ?
C23 H23 0.9500 . ?
C14 C13 1.403(4) . ?
C14 C15 1.411(4) . ?
C13 C12 1.352(4) . ?
C13 H13 0.9500 . ?
C32 N31 1.342(3) . ?
C32 C33 1.358(4) . ?
C32 H32 0.9500 . ?
C24 C25 1.408(4) . ?
N11 C16 1.342(4) . ?
N11 C12 1.348(3) . ?
N11 H11 0.8800 . ?
C22 N21 1.345(3) . ?
C22 H22 0.9500 . ?
C33 C34 1.413(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.417(4) . ?
C26 N21 1.337(3) . ?
C26 C25 1.352(4) . ?
C26 H26 0.9500 . ?
N21 H21 0.8800 . ?
C15 C16 1.353(4) . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C36 N31 1.350(4) . ?
C36 C35 1.351(4) . ?
C36 H36 0.9500 . ?
N31 H31 0.8800 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S14 Cu S34 109.61(3) . . ?
S14 Cu S24 112.49(3) . 3_556 ?
S34 Cu S24 112.39(3) . 3_556 ?
S14 Cu S24 117.65(3) . . ?
S34 Cu S24 111.41(3) . . ?
S24 Cu S24 92.41(3) 3_556 . ?
C34 S34 Cu 111.34(10) . . ?
C24 S24 Cu 113.52(10) . 3_556 ?
C24 S24 Cu 105.94(10) . . ?
Cu S24 Cu 87.59(3) 3_556 . ?
C14 S14 Cu 112.15(9) . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C13 C14 C15 115.6(3) . . ?
C13 C14 S14 123.7(2) . . ?
C15 C14 S14 120.8(2) . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
N31 C32 C33 120.9(3) . . ?
N31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C23 C24 C25 115.9(2) . . ?
C23 C24 S24 122.7(2) . . ?
C25 C24 S24 121.4(2) . . ?
C16 N11 C12 121.0(3) . . ?
C16 N11 H11 119.5 . . ?
C12 N11 H11 119.5 . . ?
N21 C22 C23 120.2(3) . . ?
N21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 115.2(2) . . ?
C33 C34 S34 123.4(2) . . ?
C35 C34 S34 121.3(2) . . ?
N21 C26 C25 120.9(3) . . ?
N21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 N21 C22 121.1(3) . . ?
C26 N21 H21 119.5 . . ?
C22 N21 H21 119.5 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
N11 C16 C15 120.4(3) . . ?
N11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N11 C12 C13 120.3(3) . . ?
N11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
N31 C36 C35 120.5(3) . . ?
N31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C32 N31 C36 120.7(3) . . ?
C32 N31 H31 119.7 . . ?
C36 N31 H31 119.7 . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.42
_refine_diff_density_min         -0.29
_refine_diff_density_rms         0.07

#===END

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 640215'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cu2 N6 S6, Si F6, 2(C H4 O)'
_chemical_formula_sum            'C32 H38 Cu2 F6 N6 O2 S6 Si'
_chemical_formula_weight         1000.21

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5448(13)
_cell_length_b                   9.807(2)
_cell_length_c                   14.037(2)
_cell_angle_alpha                86.553(3)
_cell_angle_beta                 86.287(3)
_cell_angle_gamma                78.243(3)
_cell_volume                     1013.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3245
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.45

_exptl_crystal_description       lath
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             510
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_process_details   '(SHELXTL version 6.12; Bruker, 2001)'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8976
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.51
_reflns_number_total             4508
_reflns_number_gt                3356
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ' ? '
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON (Spek,2003)'

_refine_special_details          
;

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4503
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37147(4) 0.10735(3) 0.45915(2) 0.02505(10) Uani 1 1 d . . .
S14 S 0.20276(10) 0.29288(7) 0.53785(5) 0.02811(17) Uani 1 1 d . . .
S24 S 0.29946(9) -0.10337(7) 0.50438(5) 0.02295(15) Uani 1 1 d . . .
S34 S 0.40947(9) 0.18039(7) 0.30105(5) 0.02222(15) Uani 1 1 d . . .
N11 N -0.0068(4) 0.2073(3) 0.83664(18) 0.0413(7) Uani 1 1 d . . .
H11 H -0.0544 0.1905 0.8939 0.050 Uiso 1 1 calc R . .
N21 N 0.4282(3) -0.4330(2) 0.28936(17) 0.0320(6) Uani 1 1 d . . .
H21 H 0.4576 -0.4996 0.2486 0.038 Uiso 1 1 calc R . .
N31 N -0.1346(3) 0.3149(2) 0.17755(17) 0.0322(6) Uani 1 1 d . . .
H31 H -0.2412 0.3431 0.1532 0.039 Uiso 1 1 calc R . .
C12 C -0.0248(4) 0.3373(3) 0.8013(2) 0.0334(7) Uani 1 1 d . . .
H12 H -0.0839 0.4120 0.8392 0.040 Uiso 1 1 calc R . .
C13 C 0.0407(4) 0.3650(3) 0.7107(2) 0.0323(7) Uani 1 1 d . . .
H13 H 0.0263 0.4590 0.6865 0.039 Uiso 1 1 calc R . .
C14 C 0.1298(4) 0.2563(3) 0.6520(2) 0.0271(6) Uani 1 1 d . . .
C15 C 0.1512(5) 0.1225(3) 0.6956(2) 0.0490(9) Uani 1 1 d . . .
H15 H 0.2144 0.0450 0.6614 0.059 Uiso 1 1 calc R . .
C16 C 0.0838(6) 0.1010(3) 0.7857(2) 0.0564(10) Uani 1 1 d . . .
H16 H 0.1008 0.0088 0.8135 0.068 Uiso 1 1 calc R . .
C22 C 0.3651(4) -0.4631(3) 0.3778(2) 0.0337(7) Uani 1 1 d . . .
H22 H 0.3514 -0.5556 0.3952 0.040 Uiso 1 1 calc R . .
C23 C 0.3207(4) -0.3635(3) 0.4427(2) 0.0277(6) Uani 1 1 d . . .
H23 H 0.2735 -0.3862 0.5047 0.033 Uiso 1 1 calc R . .
C24 C 0.3438(3) -0.2264(3) 0.41906(18) 0.0224(6) Uani 1 1 d . . .
C25 C 0.4056(4) -0.1982(3) 0.32462(19) 0.0278(6) Uani 1 1 d . . .
H25 H 0.4182 -0.1063 0.3045 0.033 Uiso 1 1 calc R . .
C26 C 0.4477(4) -0.3030(3) 0.2615(2) 0.0318(7) Uani 1 1 d . . .
H26 H 0.4907 -0.2837 0.1980 0.038 Uiso 1 1 calc R . .
C32 C 0.0157(4) 0.3267(3) 0.1242(2) 0.0303(7) Uani 1 1 d . . .
H32 H 0.0061 0.3654 0.0606 0.036 Uiso 1 1 calc R . .
C33 C 0.1821(4) 0.2839(3) 0.16024(19) 0.0259(6) Uani 1 1 d . . .
H33 H 0.2875 0.2916 0.1211 0.031 Uiso 1 1 calc R . .
C34 C 0.2000(3) 0.2283(2) 0.25481(18) 0.0199(5) Uani 1 1 d . . .
C35 C 0.0369(4) 0.2163(3) 0.3078(2) 0.0254(6) Uani 1 1 d . . .
H35 H 0.0411 0.1772 0.3714 0.030 Uiso 1 1 calc R . .
C36 C -0.1251(4) 0.2604(3) 0.2679(2) 0.0311(7) Uani 1 1 d . . .
H36 H -0.2336 0.2527 0.3042 0.037 Uiso 1 1 calc R . .
Si1 Si 0.5000 0.5000 1.0000 0.0183(2) Uani 1 2 d S . .
F1 F 0.47574(19) 0.55746(15) 0.88337(9) 0.0234(3) Uani 1 1 d . . .
F2 F 0.27536(19) 0.54554(16) 1.02027(10) 0.0261(3) Uani 1 1 d . . .
F3 F 0.4795(2) 0.33900(15) 0.97244(10) 0.0275(4) Uani 1 1 d . . .
C1 C 0.7395(6) 0.0110(4) 0.9786(4) 0.0761(13) Uani 1 1 d . . .
H1A H 0.8491 -0.0611 0.9690 0.114 Uiso 1 1 calc R . .
H1B H 0.6717 0.0253 0.9204 0.114 Uiso 1 1 calc R . .
H1C H 0.6636 -0.0186 1.0320 0.114 Uiso 1 1 calc R . .
O1 O 0.7884(3) 0.1359(2) 0.99920(16) 0.0413(5) Uani 1 1 d . . .
H1 H 0.6979 0.2016 0.9952 0.062 Uiso 1 1 calc R . .


_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 S24 2.2856(8) . ?
Cu1 S14 2.2950(8) . ?
Cu1 S34 2.3087(8) . ?
Cu1 S24 2.5594(9) 2_656 ?
Cu1 Cu1 2.8006(7) 2_656 ?
S14 C14 1.702(3) . ?
S24 C24 1.720(3) . ?
S24 Cu1 2.5594(9) 2_656 ?
S34 C34 1.713(3) . ?
N11 C12 1.323(4) . ?
N11 C16 1.342(4) . ?
N11 H11 0.8800 . ?
N21 C22 1.338(4) . ?
N21 C26 1.344(4) . ?
N21 H21 0.8800 . ?
N31 C32 1.339(4) . ?
N31 C36 1.346(4) . ?
N31 H31 0.8800 . ?
C12 C13 1.367(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(4) . ?
C15 C16 1.353(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C22 C23 1.353(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(4) . ?
C25 C26 1.372(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C32 C33 1.360(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.409(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.418(4) . ?
C35 C36 1.356(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Si1 F2 1.6725(14) . ?
Si1 F2 1.6725(14) 2_667 ?
Si1 F3 1.6874(15) . ?
Si1 F3 1.6874(15) 2_667 ?
Si1 F1 1.7079(13) 2_667 ?
Si1 F1 1.7079(13) . ?
C1 O1 1.401(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 H1 0.8400 . ?

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
S24 Cu1 S14 114.70(3) . . ?
S24 Cu1 S34 122.72(3) . . ?
S14 Cu1 S34 107.40(3) . . ?
S24 Cu1 S24 109.63(2) . 2_656 ?
S14 Cu1 S24 105.26(3) . 2_656 ?
S34 Cu1 S24 94.00(2) . 2_656 ?
S24 Cu1 Cu1 59.40(2) . 2_656 ?
S14 Cu1 Cu1 125.56(3) . 2_656 ?
S34 Cu1 Cu1 120.32(2) . 2_656 ?
S24 Cu1 Cu1 50.23(2) 2_656 2_656 ?
C14 S14 Cu1 115.59(10) . . ?
C24 S24 Cu1 115.66(9) . . ?
C24 S24 Cu1 97.35(9) . 2_656 ?
Cu1 S24 Cu1 70.37(2) . 2_656 ?
C34 S34 Cu1 108.36(9) . . ?
C12 N11 C16 120.5(3) . . ?
C12 N11 H11 119.8 . . ?
C16 N11 H11 119.8 . . ?
C22 N21 C26 121.4(2) . . ?
C22 N21 H21 119.3 . . ?
C26 N21 H21 119.3 . . ?
C32 N31 C36 121.0(2) . . ?
C32 N31 H31 119.5 . . ?
C36 N31 H31 119.5 . . ?
N11 C12 C13 120.6(3) . . ?
N11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 114.9(3) . . ?
C15 C14 S14 124.7(2) . . ?
C13 C14 S14 120.4(2) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N11 C16 C15 121.3(3) . . ?
N11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N21 C22 C23 120.9(3) . . ?
N21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 116.8(2) . . ?
C25 C24 S24 123.2(2) . . ?
C23 C24 S24 120.0(2) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N21 C26 C25 120.1(3) . . ?
N21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N31 C32 C33 120.6(3) . . ?
N31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 116.3(2) . . ?
C33 C34 S34 120.6(2) . . ?
C35 C34 S34 123.2(2) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
N31 C36 C35 121.1(3) . . ?
N31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
F2 Si1 F2 180.00(10) . 2_667 ?
F2 Si1 F3 90.40(7) . . ?
F2 Si1 F3 89.60(7) 2_667 . ?
F2 Si1 F3 89.60(7) . 2_667 ?
F2 Si1 F3 90.40(7) 2_667 2_667 ?
F3 Si1 F3 180.00(2) . 2_667 ?
F2 Si1 F1 90.54(7) . 2_667 ?
F2 Si1 F1 89.46(7) 2_667 2_667 ?
F3 Si1 F1 89.53(7) . 2_667 ?
F3 Si1 F1 90.47(7) 2_667 2_667 ?
F2 Si1 F1 89.46(7) . . ?
F2 Si1 F1 90.54(7) 2_667 . ?
F3 Si1 F1 90.47(7) . . ?
F3 Si1 F1 89.53(7) 2_667 . ?
F1 Si1 F1 180.000(1) 2_667 . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 O1 H1 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.964

_refine_diff_density_max         0.43
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.07

#===END

data_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 640216'

_refine_special_details          
;
SQUEEZE applied 21/2/06: accounted for 27 electrons per unit cell
corresponding to one MeOH and one water per unit cell
Void volume is 171 A**3
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          213--214
_chemical_formula_moiety         'C50 H50 Cu4 N10 S10, 4(NO3), H2 O, C H4 O'
_chemical_formula_sum            'C51 H56 Cu4 N14 O14 S10'
_chemical_formula_weight         1663.87

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.2694(7)
_cell_length_b                   10.5731(8)
_cell_length_c                   16.7860(12)
_cell_angle_alpha                72.924(1)
_cell_angle_beta                 80.353(1)
_cell_angle_gamma                81.628(1)
_cell_volume                     1708.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7545
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11901
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.45
_reflns_number_total             7518
_reflns_number_gt                6878
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'WinGX - Version 1.70.01; SIR-92'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ' ?'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON (Spek,2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.2603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7518
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.622689(19) 0.165532(19) 0.881868(13) 0.01990(7) Uani 1 1 d . . .
Cu2 Cu 0.578656(19) -0.039908(19) 1.139151(13) 0.02003(6) Uani 1 1 d . . .
S104 S 0.68721(4) 0.36394(4) 0.79846(3) 0.02370(10) Uani 1 1 d . . .
S124 S 0.66140(4) 0.12542(4) 1.02190(2) 0.01865(9) Uani 1 1 d . . .
S204 S 0.64499(4) -0.07032(4) 1.26684(3) 0.02153(9) Uani 1 1 d . . .
S214 S 0.38497(4) 0.22286(4) 0.91677(3) 0.01867(9) Uani 1 1 d . . .
S224 S 0.65979(4) -0.03515(4) 0.84878(2) 0.01864(9) Uani 1 1 d . . .
C102 C 1.03044(18) 0.24622(19) 0.67361(12) 0.0276(4) Uani 1 1 d . . .
H102 H 1.0851 0.1661 0.6720 0.033 Uiso 1 1 calc R . .
C103 C 0.91576(16) 0.24180(16) 0.72827(11) 0.0217(3) Uani 1 1 d . . .
H103 H 0.8913 0.1586 0.7642 0.026 Uiso 1 1 calc R . .
C104 C 0.83262(16) 0.35960(16) 0.73216(11) 0.0214(3) Uani 1 1 d . . .
C105 C 0.87739(18) 0.47912(18) 0.67690(13) 0.0303(4) Uani 1 1 d . . .
H105 H 0.8263 0.5615 0.6772 0.036 Uiso 1 1 calc R . .
C106 C 0.9925(2) 0.4775(2) 0.62344(13) 0.0343(4) Uani 1 1 d . . .
H106 H 1.0205 0.5588 0.5867 0.041 Uiso 1 1 calc R . .
C122 C 1.00620(17) 0.13434(18) 1.10159(12) 0.0252(4) Uani 1 1 d . . .
H122 H 1.0386 0.1251 1.1530 0.030 Uiso 1 1 calc R . .
C123 C 0.87466(16) 0.12504(17) 1.10164(11) 0.0213(3) Uani 1 1 d . . .
H123 H 0.8163 0.1095 1.1530 0.026 Uiso 1 1 calc R . .
C124 C 0.82517(15) 0.13848(15) 1.02563(10) 0.0183(3) Uani 1 1 d . . .
C125 C 0.91731(16) 0.16387(17) 0.95169(11) 0.0223(3) Uani 1 1 d . . .
H125 H 0.8882 0.1761 0.8989 0.027 Uiso 1 1 calc R . .
C126 C 1.04765(17) 0.17100(18) 0.95521(11) 0.0247(4) Uani 1 1 d . . .
H126 H 1.1089 0.1863 0.9051 0.030 Uiso 1 1 calc R . .
C202 C 0.49793(18) 0.30317(18) 1.26492(13) 0.0285(4) Uani 1 1 d . . .
H202 H 0.4718 0.3840 1.2254 0.034 Uiso 1 1 calc R . .
C203 C 0.54925(17) 0.19412(17) 1.23772(12) 0.0239(3) Uani 1 1 d . . .
H203 H 0.5586 0.1999 1.1795 0.029 Uiso 1 1 calc R . .
C204 C 0.58858(16) 0.07249(17) 1.29554(11) 0.0213(3) Uani 1 1 d . . .
C205 C 0.57551(19) 0.07337(19) 1.38066(12) 0.0285(4) Uani 1 1 d . . .
H205 H 0.6033 -0.0047 1.4218 0.034 Uiso 1 1 calc R . .
C206 C 0.5232(2) 0.1855(2) 1.40413(13) 0.0345(4) Uani 1 1 d . . .
H206 H 0.5144 0.1844 1.4616 0.041 Uiso 1 1 calc R . .
C212 C 0.30621(18) 0.48736(18) 0.69892(12) 0.0282(4) Uani 1 1 d . . .
H212 H 0.3293 0.4981 0.6403 0.034 Uiso 1 1 calc R . .
C213 C 0.36192(17) 0.37904(17) 0.75530(11) 0.0237(3) Uani 1 1 d . . .
H213 H 0.4249 0.3164 0.7354 0.028 Uiso 1 1 calc R . .
C214 C 0.32651(16) 0.36035(16) 0.84205(11) 0.0203(3) Uani 1 1 d . . .
C215 C 0.2371(2) 0.45986(19) 0.86763(13) 0.0337(4) Uani 1 1 d . . .
H215 H 0.2124 0.4528 0.9258 0.040 Uiso 1 1 calc R . .
C216 C 0.1857(2) 0.5667(2) 0.80883(15) 0.0402(5) Uani 1 1 d . . .
H216 H 0.1257 0.6334 0.8266 0.048 Uiso 1 1 calc R . .
C222 C 0.80802(19) -0.1077(2) 0.62936(13) 0.0316(4) Uani 1 1 d . . .
H222 H 0.8489 -0.1819 0.6102 0.038 Uiso 1 1 calc R . .
C223 C 0.76803(17) -0.12352(18) 0.71322(12) 0.0262(4) Uani 1 1 d . . .
H223 H 0.7816 -0.2085 0.7521 0.031 Uiso 1 1 calc R . .
C224 C 0.70674(15) -0.01422(17) 0.74207(10) 0.0201(3) Uani 1 1 d . . .
C225 C 0.68690(17) 0.10870(17) 0.68142(11) 0.0234(3) Uani 1 1 d . . .
H225 H 0.6431 0.1841 0.6982 0.028 Uiso 1 1 calc R . .
C226 C 0.73094(19) 0.1195(2) 0.59799(12) 0.0291(4) Uani 1 1 d . . .
H226 H 0.7197 0.2030 0.5573 0.035 Uiso 1 1 calc R . .
N101 N 1.06704(16) 0.36284(17) 0.62195(10) 0.0311(3) Uani 1 1 d . . .
H101 H 1.1409 0.3638 0.5867 0.037 Uiso 1 1 calc R . .
N121 N 1.09001(14) 0.15648(15) 1.02942(10) 0.0253(3) Uani 1 1 d . . .
H121 H 1.1744 0.1616 1.0307 0.030 Uiso 1 1 calc R . .
N201 N 0.48403(16) 0.29749(16) 1.34680(11) 0.0322(4) Uani 1 1 d . . .
H201 H 0.4487 0.3681 1.3633 0.039 Uiso 1 1 calc R . .
N211 N 0.21894(16) 0.57827(16) 0.72655(11) 0.0332(4) Uani 1 1 d . . .
H211 H 0.1831 0.6466 0.6898 0.040 Uiso 1 1 calc R . .
N221 N 0.79000(16) 0.01184(18) 0.57383(10) 0.0324(4) Uani 1 1 d . . .
H221 H 0.8175 0.0202 0.5202 0.039 Uiso 1 1 calc R . .
N1 N 0.11086(14) 0.89237(15) 0.63448(9) 0.0249(3) Uani 1 1 d . . .
O11 O 0.09082(14) 0.86980(15) 0.71160(8) 0.0348(3) Uani 1 1 d . . .
O12 O 0.10663(15) 1.00912(13) 0.58768(8) 0.0332(3) Uani 1 1 d . . .
O13 O 0.13693(14) 0.79749(13) 0.60085(8) 0.0307(3) Uani 1 1 d . . .
N2 N 0.31698(16) 0.48513(16) 1.47122(10) 0.0289(3) Uani 1 1 d . . .
O21 O 0.28960(15) 0.36669(14) 1.49642(9) 0.0396(4) Uani 1 1 d . . .
O22 O 0.40515(15) 0.51803(14) 1.41034(9) 0.0370(3) Uani 1 1 d . . .
O23 O 0.25547(15) 0.56820(14) 1.50663(9) 0.0372(3) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S104 2.2735(5) . ?
Cu1 S224 2.3112(5) . ?
Cu1 S124 2.3540(5) . ?
Cu1 S214 2.4431(5) . ?
Cu1 Cu2 2.7356(3) 2_657 ?
Cu2 S204 2.2764(5) . ?
Cu2 S214 2.3454(5) 2_657 ?
Cu2 S124 2.3458(4) . ?
Cu2 S224 2.4555(5) 2_657 ?
Cu2 Cu1 2.7356(3) 2_657 ?
S104 C104 1.7098(17) . ?
S124 C124 1.7204(16) . ?
S204 C204 1.7107(18) . ?
S214 C214 1.7246(16) . ?
S214 Cu2 2.3454(5) 2_657 ?
S224 C224 1.7317(17) . ?
S224 Cu2 2.4555(4) 2_657 ?
C102 N101 1.346(2) . ?
C102 C103 1.364(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.416(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.417(2) . ?
C105 C106 1.360(3) . ?
C105 H105 0.9500 . ?
C106 N101 1.341(3) . ?
C106 H106 0.9500 . ?
C122 N121 1.344(2) . ?
C122 C123 1.368(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.413(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.412(2) . ?
C125 C126 1.364(2) . ?
C125 H125 0.9500 . ?
C126 N121 1.347(2) . ?
C126 H126 0.9500 . ?
C202 N201 1.342(3) . ?
C202 C203 1.366(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.416(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.415(3) . ?
C205 C206 1.366(3) . ?
C205 H205 0.9500 . ?
C206 N201 1.346(3) . ?
C206 H206 0.9500 . ?
C212 N211 1.347(3) . ?
C212 C213 1.374(2) . ?
C212 H212 0.9500 . ?
C213 C214 1.402(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.409(2) . ?
C215 C216 1.369(3) . ?
C215 H215 0.9500 . ?
C216 N211 1.339(3) . ?
C216 H216 0.9500 . ?
C222 N221 1.341(3) . ?
C222 C223 1.366(3) . ?
C222 H222 0.9500 . ?
C223 C224 1.407(2) . ?
C223 H223 0.9500 . ?
C224 C225 1.408(2) . ?
C225 C226 1.374(3) . ?
C225 H225 0.9500 . ?
C226 N221 1.347(3) . ?
C226 H226 0.9500 . ?
N101 H101 0.8800 . ?
N121 H121 0.8800 . ?
N201 H201 0.8800 . ?
N211 H211 0.8800 . ?
N221 H221 0.8800 . ?
N1 O11 1.232(2) . ?
N1 O12 1.2527(19) . ?
N1 O13 1.265(2) . ?
N2 O23 1.242(2) . ?
N2 O22 1.248(2) . ?
N2 O21 1.256(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
S104 Cu1 S224 126.567(18) . . ?
S104 Cu1 S124 112.485(17) . . ?
S224 Cu1 S124 108.014(16) . . ?
S104 Cu1 S214 101.462(16) . . ?
S224 Cu1 S214 110.238(15) . . ?
S124 Cu1 S214 92.409(15) . . ?
S104 Cu1 Cu2 125.905(15) . 2_657 ?
S224 Cu1 Cu2 57.491(12) . 2_657 ?
S124 Cu1 Cu2 115.259(13) . 2_657 ?
S214 Cu1 Cu2 53.499(12) . 2_657 ?
S204 Cu2 S214 117.275(16) . 2_657 ?
S204 Cu2 S124 120.393(17) . . ?
S214 Cu2 S124 100.274(17) 2_657 . ?
S204 Cu2 S224 107.402(16) . 2_657 ?
S214 Cu2 S224 108.665(15) 2_657 2_657 ?
S124 Cu2 S224 101.367(15) . 2_657 ?
S204 Cu2 Cu1 122.633(14) . 2_657 ?
S214 Cu2 Cu1 56.856(11) 2_657 2_657 ?
S124 Cu2 Cu1 116.432(14) . 2_657 ?
S224 Cu2 Cu1 52.538(12) 2_657 2_657 ?
C104 S104 Cu1 116.96(6) . . ?
C124 S124 Cu2 110.28(6) . . ?
C124 S124 Cu1 110.46(6) . . ?
Cu2 S124 Cu1 127.036(19) . . ?
C204 S204 Cu2 106.12(6) . . ?
C214 S214 Cu2 108.49(6) . 2_657 ?
C214 S214 Cu1 111.20(6) . . ?
Cu2 S214 Cu1 69.645(13) 2_657 . ?
C224 S224 Cu1 111.90(6) . . ?
C224 S224 Cu2 104.21(5) . 2_657 ?
Cu1 S224 Cu2 69.970(13) . 2_657 ?
N101 C102 C103 120.70(17) . . ?
N101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C102 C103 C104 120.85(16) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
C103 C104 C105 115.71(16) . . ?
C103 C104 S104 124.20(13) . . ?
C105 C104 S104 120.09(13) . . ?
C106 C105 C104 120.90(17) . . ?
C106 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
N101 C106 C105 120.90(17) . . ?
N101 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
N121 C122 C123 120.58(16) . . ?
N121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C122 C123 C124 120.34(16) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C125 C124 C123 116.56(14) . . ?
C125 C124 S124 120.98(13) . . ?
C123 C124 S124 122.46(12) . . ?
C126 C125 C124 120.75(16) . . ?
C126 C125 H125 119.6 . . ?
C124 C125 H125 119.6 . . ?
N121 C126 C125 120.35(16) . . ?
N121 C126 H126 119.8 . . ?
C125 C126 H126 119.8 . . ?
N201 C202 C203 120.80(17) . . ?
N201 C202 H202 119.6 . . ?
C203 C202 H202 119.6 . . ?
C202 C203 C204 120.58(17) . . ?
C202 C203 H203 119.7 . . ?
C204 C203 H203 119.7 . . ?
C205 C204 C203 116.18(16) . . ?
C205 C204 S204 120.68(13) . . ?
C203 C204 S204 123.12(14) . . ?
C206 C205 C204 120.56(18) . . ?
C206 C205 H205 119.7 . . ?
C204 C205 H205 119.7 . . ?
N201 C206 C205 120.76(19) . . ?
N201 C206 H206 119.6 . . ?
C205 C206 H206 119.6 . . ?
N211 C212 C213 120.22(18) . . ?
N211 C212 H212 119.9 . . ?
C213 C212 H212 119.9 . . ?
C212 C213 C214 120.50(17) . . ?
C212 C213 H213 119.8 . . ?
C214 C213 H213 119.8 . . ?
C213 C214 C215 116.98(15) . . ?
C213 C214 S214 123.39(13) . . ?
C215 C214 S214 119.62(14) . . ?
C216 C215 C214 120.12(19) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
N211 C216 C215 120.87(19) . . ?
N211 C216 H216 119.6 . . ?
C215 C216 H216 119.6 . . ?
N221 C222 C223 120.53(18) . . ?
N221 C222 H222 119.7 . . ?
C223 C222 H222 119.7 . . ?
C222 C223 C224 120.12(17) . . ?
C222 C223 H223 119.9 . . ?
C224 C223 H223 119.9 . . ?
C223 C224 C225 117.46(16) . . ?
C223 C224 S224 119.57(13) . . ?
C225 C224 S224 122.97(14) . . ?
C226 C225 C224 119.96(17) . . ?
C226 C225 H225 120.0 . . ?
C224 C225 H225 120.0 . . ?
N221 C226 C225 120.13(17) . . ?
N221 C226 H226 119.9 . . ?
C225 C226 H226 119.9 . . ?
C106 N101 C102 120.94(16) . . ?
C106 N101 H101 119.5 . . ?
C102 N101 H101 119.5 . . ?
C122 N121 C126 121.41(15) . . ?
C122 N121 H121 119.3 . . ?
C126 N121 H121 119.3 . . ?
C202 N201 C206 121.06(17) . . ?
C202 N201 H201 119.5 . . ?
C206 N201 H201 119.5 . . ?
C216 N211 C212 121.25(16) . . ?
C216 N211 H211 119.4 . . ?
C212 N211 H211 119.4 . . ?
C222 N221 C226 121.77(17) . . ?
C222 N221 H221 119.1 . . ?
C226 N221 H221 119.1 . . ?
O11 N1 O12 121.04(15) . . ?
O11 N1 O13 120.45(15) . . ?
O12 N1 O13 118.51(15) . . ?
O23 N2 O22 120.83(16) . . ?
O23 N2 O21 119.74(15) . . ?
O22 N2 O21 119.43(15) . . ?

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
S224 Cu1 S104 C104 -32.78(7) . . . . ?
S124 Cu1 S104 C104 103.59(7) . . . . ?
S214 Cu1 S104 C104 -158.92(7) . . . . ?
Cu2 Cu1 S104 C104 -105.97(7) 2_657 . . . ?
S204 Cu2 S124 C124 36.43(6) . . . . ?
S214 Cu2 S124 C124 -93.83(6) 2_657 . . . ?
S224 Cu2 S124 C124 154.56(6) 2_657 . . . ?
Cu1 Cu2 S124 C124 -151.80(6) 2_657 . . . ?
S204 Cu2 S124 Cu1 174.643(19) . . . . ?
S214 Cu2 S124 Cu1 44.38(3) 2_657 . . . ?
S224 Cu2 S124 Cu1 -67.22(2) 2_657 . . . ?
Cu1 Cu2 S124 Cu1 -13.58(3) 2_657 . . . ?
S104 Cu1 S124 C124 -54.62(6) . . . . ?
S224 Cu1 S124 C124 89.73(6) . . . . ?
S214 Cu1 S124 C124 -158.08(6) . . . . ?
Cu2 Cu1 S124 C124 151.60(6) 2_657 . . . ?
S104 Cu1 S124 Cu2 167.22(2) . . . . ?
S224 Cu1 S124 Cu2 -48.43(3) . . . . ?
S214 Cu1 S124 Cu2 63.77(2) . . . . ?
Cu2 Cu1 S124 Cu2 13.45(3) 2_657 . . . ?
S214 Cu2 S204 C204 -173.24(6) 2_657 . . . ?
S124 Cu2 S204 C204 64.41(6) . . . . ?
S224 Cu2 S204 C204 -50.63(6) 2_657 . . . ?
Cu1 Cu2 S204 C204 -106.84(6) 2_657 . . . ?
S104 Cu1 S214 C214 23.82(7) . . . . ?
S224 Cu1 S214 C214 -112.46(6) . . . . ?
S124 Cu1 S214 C214 137.34(7) . . . . ?
Cu2 Cu1 S214 C214 -102.65(7) 2_657 . . . ?
S104 Cu1 S214 Cu2 126.467(17) . . . 2_657 ?
S224 Cu1 S214 Cu2 -9.806(16) . . . 2_657 ?
S124 Cu1 S214 Cu2 -120.012(14) . . . 2_657 ?
S104 Cu1 S224 C224 -15.39(6) . . . . ?
S124 Cu1 S224 C224 -153.29(6) . . . . ?
S214 Cu1 S224 C224 107.10(6) . . . . ?
Cu2 Cu1 S224 C224 97.76(6) 2_657 . . . ?
S104 Cu1 S224 Cu2 -113.149(19) . . . 2_657 ?
S124 Cu1 S224 Cu2 108.956(14) . . . 2_657 ?
S214 Cu1 S224 Cu2 9.342(15) . . . 2_657 ?
N101 C102 C103 C104 -0.1(3) . . . . ?
C102 C103 C104 C105 -0.6(3) . . . . ?
C102 C103 C104 S104 179.96(14) . . . . ?
Cu1 S104 C104 C103 -2.06(18) . . . . ?
Cu1 S104 C104 C105 178.47(13) . . . . ?
C103 C104 C105 C106 0.8(3) . . . . ?
S104 C104 C105 C106 -179.69(17) . . . . ?
C104 C105 C106 N101 -0.4(3) . . . . ?
N121 C122 C123 C124 0.1(3) . . . . ?
C122 C123 C124 C125 -1.1(2) . . . . ?
C122 C123 C124 S124 179.06(13) . . . . ?
Cu2 S124 C124 C125 142.70(12) . . . . ?
Cu1 S124 C124 C125 -2.70(15) . . . . ?
Cu2 S124 C124 C123 -37.48(15) . . . . ?
Cu1 S124 C124 C123 177.11(12) . . . . ?
C123 C124 C125 C126 1.7(2) . . . . ?
S124 C124 C125 C126 -178.43(14) . . . . ?
C124 C125 C126 N121 -1.3(3) . . . . ?
N201 C202 C203 C204 0.2(3) . . . . ?
C202 C203 C204 C205 -2.0(2) . . . . ?
C202 C203 C204 S204 176.29(14) . . . . ?
Cu2 S204 C204 C205 160.21(13) . . . . ?
Cu2 S204 C204 C203 -18.04(15) . . . . ?
C203 C204 C205 C206 2.2(3) . . . . ?
S204 C204 C205 C206 -176.18(15) . . . . ?
C204 C205 C206 N201 -0.5(3) . . . . ?
N211 C212 C213 C214 1.4(3) . . . . ?
C212 C213 C214 C215 -2.7(3) . . . . ?
C212 C213 C214 S214 176.44(13) . . . . ?
Cu2 S214 C214 C213 -31.22(15) 2_657 . . . ?
Cu1 S214 C214 C213 43.50(16) . . . . ?
Cu2 S214 C214 C215 147.94(14) 2_657 . . . ?
Cu1 S214 C214 C215 -137.35(14) . . . . ?
C213 C214 C215 C216 2.0(3) . . . . ?
S214 C214 C215 C216 -177.26(17) . . . . ?
C214 C215 C216 N211 0.2(3) . . . . ?
N221 C222 C223 C224 0.3(3) . . . . ?
C222 C223 C224 C225 1.2(2) . . . . ?
C222 C223 C224 S224 -178.64(14) . . . . ?
Cu1 S224 C224 C223 162.55(12) . . . . ?
Cu2 S224 C224 C223 -123.65(13) 2_657 . . . ?
Cu1 S224 C224 C225 -17.25(16) . . . . ?
Cu2 S224 C224 C225 56.55(15) 2_657 . . . ?
C223 C224 C225 C226 -2.2(2) . . . . ?
S224 C224 C225 C226 177.62(14) . . . . ?
C224 C225 C226 N221 1.7(3) . . . . ?
C105 C106 N101 C102 -0.4(3) . . . . ?
C103 C102 N101 C106 0.6(3) . . . . ?
C123 C122 N121 C126 0.4(3) . . . . ?
C125 C126 N121 C122 0.2(3) . . . . ?
C203 C202 N201 C206 1.7(3) . . . . ?
C205 C206 N201 C202 -1.5(3) . . . . ?
C215 C216 N211 C212 -1.7(3) . . . . ?
C213 C212 N211 C216 0.9(3) . . . . ?
C223 C222 N221 C226 -0.9(3) . . . . ?
C225 C226 N221 C222 -0.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.960

_refine_diff_density_max         0.59
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.09

# Attachment 'CUSPBF.CIF'

data_CUSPBF
_database_code_depnum_ccdc_archive 'CCDC 640217'

_refine_special_details          
;
No MeOH hydroxyl H atoms could be reliably located but they are included in the
formula. Disorder in MeOH C4/O4 was modelled over two sites for each atom with
occupancies of 0.7 and 0.3 and isotropic displacement parameters. No H atoms
were located but they are included in the formula.

Disorder was identified in both BF4 anions: for B1 F11, F12 and F13 were each
modelled over two sites with occupancies of 0.7 and 0.3; for B2 each F atom was
modelled asdisordered over two half-occupied sites. Isotropic displacement
parameters were adopted for all partially-occupied F atoms and for B2.

Poorly defined solvent electron density was accounted for using SQUEEZE:
188 electrons per unit cell was interpreted as 10 molecules of MeOH,
corresponding to 2.5 molecules per asymmetric unit.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C65 H65 Cu6 N13 S13 6+, 2(Si F6 2-), 2(B F4 -), 7.5(C H4 O)'
_chemical_formula_sum            'C72.50 H95 B2 Cu6 F20 N13 O7.50 S13 Si2'
_chemical_formula_weight         2524.45

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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   23.242(5)
_cell_length_b                   15.310(3)
_cell_length_c                   28.120(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.551(5)
_cell_angle_gamma                90.00
_cell_volume                     9919(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4298
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      22.0

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5140
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_process_details   '(Bruker SHELXTL; Bruker, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            53554
_diffrn_reflns_av_R_equivalents  0.128
_diffrn_reflns_av_sigmaI/netI    0.244
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         27.56
_reflns_number_total             22467
_reflns_number_gt                8414
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    ' ?'
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.076P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22467
_refine_ls_number_parameters     1155
_refine_ls_number_restraints     425
_refine_ls_R_factor_all          0.174
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.173
_refine_ls_wR_factor_gt          0.151
_refine_ls_goodness_of_fit_ref   0.78
_refine_ls_restrained_S_all      0.78
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46311(4) -0.11669(6) 0.79208(3) 0.0239(2) Uani 1 1 d U . .
Cu2 Cu 0.46529(4) 0.13977(6) 0.75583(3) 0.0252(2) Uani 1 1 d U . .
Cu3 Cu 0.45633(4) -0.01680(6) 0.87808(3) 0.0270(2) Uani 1 1 d U . .
Cu4 Cu 0.30961(4) 0.04736(6) 0.78147(3) 0.0237(2) Uani 1 1 d U . .
Cu5 Cu 0.13913(4) 0.01533(7) 0.72221(3) 0.0319(3) Uani 1 1 d U . .
Cu6 Cu 0.14617(4) 0.12178(7) 0.80791(3) 0.0308(3) Uani 1 1 d U . .
S124 S 0.47937(8) -0.01287(12) 0.73271(7) 0.0232(4) Uani 1 1 d U . .
S214 S 0.53377(8) 0.23895(12) 0.73928(7) 0.0236(4) Uani 1 1 d U . .
S234 S 0.46807(9) 0.11271(12) 0.84169(7) 0.0246(4) Uani 1 1 d U . .
S244 S 0.36604(8) 0.14885(14) 0.74816(7) 0.0281(5) Uani 1 1 d U . .
S314 S 0.53690(8) -0.10046(13) 0.85745(7) 0.0243(4) Uani 1 1 d U . .
S334 S 0.44312(9) -0.06389(14) 0.95145(7) 0.0298(5) Uani 1 1 d U . .
S344 S 0.37413(8) -0.06028(12) 0.81653(7) 0.0211(4) Uani 1 1 d U . .
S454 S 0.23756(8) -0.01857(13) 0.72516(7) 0.0261(4) Uani 1 1 d U . .
S554 S 0.07517(10) -0.02434(15) 0.65685(8) 0.0442(6) Uani 1 1 d U . .
S564 S 0.12461(9) -0.03828(13) 0.79807(7) 0.0289(5) Uani 1 1 d U . .
S644 S 0.24563(8) 0.11435(13) 0.82804(7) 0.0255(4) Uani 1 1 d U . .
S654 S 0.12582(9) 0.17185(14) 0.72914(7) 0.0289(5) Uani 1 1 d U . .
S664 S 0.08555(10) 0.17900(16) 0.85801(8) 0.0385(6) Uani 1 1 d U . .
N121 N 0.6671(3) -0.0294(4) 0.7106(2) 0.0316(16) Uani 1 1 d U . .
H121 H 0.7044 -0.0304 0.7079 0.038 Uiso 1 1 calc R . .
C122 C 0.6451(4) -0.0887(5) 0.7373(3) 0.034(2) Uani 1 1 d U . .
H122 H 0.6700 -0.1323 0.7528 0.041 Uiso 1 1 calc R . .
C123 C 0.5871(3) -0.0891(5) 0.7433(3) 0.0280(18) Uani 1 1 d U . .
H123 H 0.5721 -0.1334 0.7619 0.034 Uiso 1 1 calc R . .
C124 C 0.5509(3) -0.0242(5) 0.7219(2) 0.0231(16) Uani 1 1 d U . .
C125 C 0.5756(3) 0.0348(5) 0.6910(3) 0.0284(18) Uani 1 1 d U . .
H125 H 0.5516 0.0763 0.6727 0.034 Uiso 1 1 calc R . .
C126 C 0.6334(4) 0.0317(5) 0.6877(3) 0.0320(19) Uani 1 1 d U . .
H126 H 0.6500 0.0739 0.6688 0.038 Uiso 1 1 calc R . .
N211 N 0.7070(3) 0.1491(6) 0.8120(3) 0.068(3) Uani 1 1 d U . .
H211 H 0.7411 0.1309 0.8257 0.082 Uiso 1 1 calc R . .
C212 C 0.6597(4) 0.1037(6) 0.8179(3) 0.043(2) Uani 1 1 d U . .
H212 H 0.6632 0.0520 0.8368 0.051 Uiso 1 1 calc R . .
C213 C 0.6060(3) 0.1303(5) 0.7972(3) 0.0287(18) Uani 1 1 d U . .
H213 H 0.5727 0.0968 0.8018 0.034 Uiso 1 1 calc R . .
C214 C 0.5995(3) 0.2064(5) 0.7695(3) 0.0237(17) Uani 1 1 d U . .
C215 C 0.6512(4) 0.2540(6) 0.7669(3) 0.047(3) Uani 1 1 d U . .
H215 H 0.6491 0.3097 0.7519 0.056 Uiso 1 1 calc R . .
C216 C 0.7036(4) 0.2215(7) 0.7856(4) 0.065(3) Uani 1 1 d U . .
H216 H 0.7381 0.2506 0.7798 0.079 Uiso 1 1 calc R . .
N231 N 0.5342(3) 0.3303(5) 0.9394(3) 0.0413(18) Uani 1 1 d U . .
H231 H 0.5475 0.3731 0.9587 0.050 Uiso 1 1 calc R . .
C232 C 0.5297(4) 0.2480(6) 0.9577(3) 0.037(2) Uani 1 1 d U . .
H232 H 0.5404 0.2379 0.9910 0.044 Uiso 1 1 calc R . .
C233 C 0.5101(3) 0.1809(5) 0.9285(3) 0.0278(18) Uani 1 1 d U . .
H233 H 0.5067 0.1241 0.9415 0.033 Uiso 1 1 calc R . .
C234 C 0.4948(3) 0.1950(5) 0.8796(3) 0.0221(16) Uani 1 1 d U . .
C235 C 0.5012(3) 0.2808(5) 0.8621(3) 0.0281(18) Uani 1 1 d U . .
H235 H 0.4933 0.2926 0.8287 0.034 Uiso 1 1 calc R . .
C236 C 0.5189(4) 0.3465(5) 0.8937(3) 0.040(2) Uani 1 1 d U . .
H236 H 0.5202 0.4048 0.8823 0.048 Uiso 1 1 calc R . .
N241 N 0.2587(3) 0.2800(5) 0.6251(3) 0.048(2) Uani 1 1 d U . .
H241 H 0.2374 0.3043 0.6004 0.058 Uiso 1 1 calc R . .
C242 C 0.3163(4) 0.2816(6) 0.6276(3) 0.054(3) Uani 1 1 d U . .
H242 H 0.3340 0.3113 0.6037 0.065 Uiso 1 1 calc R . .
C243 C 0.3502(4) 0.2403(6) 0.6648(3) 0.039(2) Uani 1 1 d U . .
H243 H 0.3913 0.2409 0.6661 0.047 Uiso 1 1 calc R . .
C244 C 0.3250(3) 0.1985(5) 0.6998(3) 0.0247(17) Uani 1 1 d U . .
C245 C 0.2649(3) 0.2013(5) 0.6975(3) 0.0314(19) Uani 1 1 d U . .
H245 H 0.2460 0.1752 0.7219 0.038 Uiso 1 1 calc R . .
C246 C 0.2331(4) 0.2427(5) 0.6590(3) 0.038(2) Uani 1 1 d U . .
H246 H 0.1920 0.2443 0.6569 0.046 Uiso 1 1 calc R . .
N311 N 0.5583(3) -0.3181(5) 0.9654(2) 0.0355(17) Uani 1 1 d U . .
H311 H 0.5645 -0.3610 0.9862 0.043 Uiso 1 1 calc R . .
C312 C 0.5286(4) -0.3337(5) 0.9221(3) 0.0322(19) Uani 1 1 d U . .
H312 H 0.5129 -0.3901 0.9147 0.039 Uiso 1 1 calc R . .
C313 C 0.5206(3) -0.2683(5) 0.8883(3) 0.0276(18) Uani 1 1 d U . .
H313 H 0.4999 -0.2801 0.8575 0.033 Uiso 1 1 calc R . .
C314 C 0.5429(3) -0.1832(5) 0.8991(3) 0.0259(17) Uani 1 1 d U . .
C315 C 0.5712(3) -0.1719(5) 0.9449(3) 0.0289(18) Uani 1 1 d U . .
H315 H 0.5860 -0.1156 0.9540 0.035 Uiso 1 1 calc R . .
C316 C 0.5790(4) -0.2377(6) 0.9775(3) 0.042(2) Uani 1 1 d U . .
H316 H 0.5988 -0.2271 1.0087 0.050 Uiso 1 1 calc R . .
N331 N 0.2855(3) 0.0541(5) 1.0016(2) 0.0406(18) Uani 1 1 d U . .
H331 H 0.2557 0.0789 1.0126 0.049 Uiso 1 1 calc R . .
C332 C 0.3008(4) 0.0801(6) 0.9603(3) 0.036(2) Uani 1 1 d U . .
H332 H 0.2790 0.1248 0.9428 0.043 Uiso 1 1 calc R . .
C333 C 0.3479(4) 0.0438(5) 0.9419(3) 0.034(2) Uani 1 1 d U . .
H333 H 0.3574 0.0624 0.9116 0.040 Uiso 1 1 calc R . .
C334 C 0.3812(3) -0.0201(5) 0.9680(3) 0.0265(17) Uani 1 1 d U . .
C335 C 0.3616(4) -0.0485(6) 1.0110(3) 0.040(2) Uani 1 1 d U . .
H335 H 0.3809 -0.0949 1.0289 0.047 Uiso 1 1 calc R . .
C336 C 0.3146(4) -0.0089(6) 1.0267(3) 0.048(2) Uani 1 1 d U . .
H336 H 0.3026 -0.0270 1.0562 0.058 Uiso 1 1 calc R . .
N341 N 0.2793(3) -0.2443(4) 0.9039(3) 0.046(2) Uani 1 1 d U . .
H341 H 0.2608 -0.2798 0.9213 0.055 Uiso 1 1 calc R . .
C342 C 0.2518(4) -0.1755(6) 0.8827(3) 0.039(2) Uani 1 1 d U . .
H342 H 0.2127 -0.1647 0.8872 0.047 Uiso 1 1 calc R . .
C343 C 0.2789(3) -0.1194(5) 0.8543(3) 0.0305(19) Uani 1 1 d U . .
H343 H 0.2582 -0.0719 0.8385 0.037 Uiso 1 1 calc R . .
C344 C 0.3377(3) -0.1337(5) 0.8491(3) 0.0227(16) Uani 1 1 d U . .
C345 C 0.3641(4) -0.2066(5) 0.8713(3) 0.0321(19) Uani 1 1 d U . .
H345 H 0.4031 -0.2199 0.8674 0.039 Uiso 1 1 calc R . .
C346 C 0.3347(4) -0.2598(5) 0.8988(3) 0.040(2) Uani 1 1 d U . .
H346 H 0.3540 -0.3086 0.9146 0.048 Uiso 1 1 calc R . .
N451 N 0.3005(4) 0.0088(6) 0.5819(3) 0.056(2) Uani 1 1 d U . .
H451 H 0.3132 0.0167 0.5541 0.067 Uiso 1 1 calc R . .
C452 C 0.3375(4) -0.0102(6) 0.6205(3) 0.047(2) Uani 1 1 d U . .
H452 H 0.3774 -0.0173 0.6172 0.056 Uiso 1 1 calc R . .
C453 C 0.3205(4) -0.0197(5) 0.6645(3) 0.036(2) Uani 1 1 d U . .
H453 H 0.3480 -0.0322 0.6917 0.043 Uiso 1 1 calc R . .
C454 C 0.2610(4) -0.0108(5) 0.6690(3) 0.0303(18) Uani 1 1 d U . .
C455 C 0.2236(4) 0.0082(6) 0.6279(3) 0.040(2) Uani 1 1 d U . .
H455 H 0.1834 0.0160 0.6298 0.048 Uiso 1 1 calc R . .
C456 C 0.2435(4) 0.0159(7) 0.5854(3) 0.053(3) Uani 1 1 d U . .
H456 H 0.2169 0.0265 0.5573 0.063 Uiso 1 1 calc R . .
N551 N 0.1124(4) -0.2993(7) 0.6178(4) 0.089(3) Uani 1 1 d U . .
H551 H 0.1196 -0.3536 0.6101 0.107 Uiso 1 1 calc R . .
C552 C 0.0802(6) -0.2507(8) 0.5863(4) 0.087(4) Uani 1 1 d U . .
H552 H 0.0666 -0.2737 0.5555 0.104 Uiso 1 1 calc R . .
C553 C 0.0659(5) -0.1643(7) 0.5980(3) 0.064(3) Uani 1 1 d U . .
H553 H 0.0396 -0.1307 0.5767 0.077 Uiso 1 1 calc R . .
C554 C 0.0911(4) -0.1294(6) 0.6418(3) 0.037(2) Uani 1 1 d U . .
C555 C 0.1250(4) -0.1843(6) 0.6725(4) 0.059(3) Uani 1 1 d U . .
H556 H 0.1424 -0.1625 0.7026 0.071 Uiso 1 1 calc R . .
C556 C 0.1345(5) -0.2697(8) 0.6607(5) 0.100(5) Uani 1 1 d U . .
H55F H 0.1567 -0.3071 0.6831 0.120 Uiso 1 1 calc R . .
N561 N -0.0623(3) -0.0107(6) 0.8197(3) 0.065(3) Uani 1 1 d U . .
H561 H -0.0983 -0.0030 0.8252 0.078 Uiso 1 1 calc R . .
C562 C -0.0459(4) 0.0207(7) 0.7796(4) 0.052(2) Uani 1 1 d U . .
H562 H -0.0731 0.0489 0.7564 0.063 Uiso 1 1 calc R . .
C563 C 0.0120(4) 0.0116(6) 0.7723(3) 0.040(2) Uani 1 1 d U . .
H563 H 0.0240 0.0336 0.7436 0.048 Uiso 1 1 calc R . .
C564 C 0.0522(3) -0.0287(5) 0.8057(3) 0.0281(18) Uani 1 1 d U . .
C565 C 0.0319(4) -0.0610(6) 0.8466(3) 0.044(2) Uani 1 1 d U . .
H565 H 0.0582 -0.0881 0.8708 0.053 Uiso 1 1 calc R . .
C566 C -0.0251(4) -0.0543(8) 0.8525(4) 0.061(3) Uani 1 1 d U . .
H566 H -0.0388 -0.0802 0.8796 0.073 Uiso 1 1 calc R . .
N641 N 0.3101(3) 0.3706(4) 0.8913(2) 0.0411(18) Uani 1 1 d U . .
H641 H 0.3225 0.4217 0.9027 0.049 Uiso 1 1 calc R . .
C642 C 0.3489(4) 0.3114(6) 0.8792(3) 0.036(2) Uani 1 1 d U . .
H642 H 0.3893 0.3237 0.8844 0.043 Uiso 1 1 calc R . .
C643 C 0.3296(4) 0.2343(5) 0.8595(3) 0.0289(18) Uani 1 1 d U . .
H643 H 0.3569 0.1939 0.8500 0.035 Uiso 1 1 calc R . .
C644 C 0.2704(4) 0.2125(5) 0.8527(2) 0.0262(17) Uani 1 1 d U . .
C645 C 0.2327(4) 0.2743(5) 0.8670(3) 0.038(2) Uani 1 1 d U . .
H645 H 0.1922 0.2627 0.8635 0.045 Uiso 1 1 calc R . .
C646 C 0.2538(4) 0.3531(6) 0.8863(3) 0.044(2) Uani 1 1 d U . .
H646 H 0.2276 0.3951 0.8961 0.053 Uiso 1 1 calc R . .
N651 N -0.0597(4) 0.2588(5) 0.7070(4) 0.061(2) Uani 1 1 d U . .
H651 H -0.0966 0.2736 0.7040 0.073 Uiso 1 1 calc R . .
C652 C -0.0425(4) 0.2080(6) 0.6732(4) 0.053(3) Uani 1 1 d U . .
H652 H -0.0684 0.1913 0.6457 0.063 Uiso 1 1 calc R . .
C653 C 0.0150(4) 0.1806(6) 0.6798(4) 0.053(3) Uani 1 1 d U . .
H653 H 0.0281 0.1434 0.6564 0.063 Uiso 1 1 calc R . .
C654 C 0.0539(4) 0.2052(5) 0.7188(3) 0.0334(19) Uani 1 1 d U . .
C655 C 0.0303(4) 0.2624(6) 0.7518(3) 0.049(2) Uani 1 1 d U . .
H655 H 0.0548 0.2823 0.7793 0.059 Uiso 1 1 calc R . .
C656 C -0.0254(4) 0.2889(6) 0.7451(4) 0.052(3) Uani 1 1 d U . .
H656 H -0.0398 0.3281 0.7669 0.063 Uiso 1 1 calc R . .
N661 N 0.1086(4) 0.0342(7) 0.9966(3) 0.068(3) Uani 1 1 d U . .
H661 H 0.1114 0.0034 1.0232 0.082 Uiso 1 1 calc R . .
C662 C 0.0721(6) 0.1018(9) 0.9914(4) 0.095(5) Uani 1 1 d U . .
H662 H 0.0514 0.1191 1.0169 0.114 Uiso 1 1 calc R . .
C663 C 0.0651(5) 0.1456(8) 0.9487(4) 0.081(4) Uani 1 1 d U . .
H663 H 0.0383 0.1927 0.9444 0.097 Uiso 1 1 calc R . .
C664 C 0.0961(4) 0.1234(6) 0.9110(3) 0.043(2) Uani 1 1 d U . .
C665 C 0.1359(4) 0.0548(6) 0.9205(3) 0.043(2) Uani 1 1 d U . .
H665 H 0.1596 0.0384 0.8969 0.051 Uiso 1 1 calc R . .
C666 C 0.1410(4) 0.0119(7) 0.9624(3) 0.054(3) Uani 1 1 d U . .
H666 H 0.1679 -0.0348 0.9680 0.065 Uiso 1 1 calc R . .
B1 B 0.8073(3) 0.1614(5) 0.6993(3) 0.052(3) Uani 1 1 d DU . .
F11 F 0.8278(3) 0.1650(6) 0.6547(2) 0.063(2) Uiso 0.70 1 d PDU A 1
F12 F 0.8134(3) 0.2446(5) 0.7197(3) 0.066(2) Uiso 0.70 1 d PDU A 1
F13 F 0.8401(3) 0.1045(5) 0.7291(3) 0.054(2) Uiso 0.70 1 d PDU A 1
F11' F 0.8231(7) 0.2192(10) 0.6673(6) 0.071(6) Uiso 0.30 1 d PDU A 2
F12' F 0.8174(8) 0.1942(15) 0.7462(5) 0.150(12) Uiso 0.30 1 d PDU A 2
F13' F 0.8430(6) 0.0876(8) 0.7003(6) 0.055(5) Uiso 0.30 1 d PDU A 2
F14 F 0.7502(2) 0.1359(4) 0.6921(2) 0.0709(18) Uani 1 1 d DU A .
B2 B 0.0831(4) -0.2929(6) 0.4576(3) 0.112(6) Uiso 1 1 d DU . .
F21 F 0.0584(8) -0.2168(9) 0.4733(6) 0.159(9) Uiso 0.50 1 d PDU B 1
F23 F 0.1306(6) -0.3113(10) 0.4935(5) 0.117(7) Uiso 0.50 1 d PDU B 1
F22 F 0.0428(6) -0.3559(9) 0.4585(6) 0.106(6) Uiso 0.50 1 d PDU B 1
F24 F 0.1051(7) -0.2804(12) 0.4161(4) 0.142(9) Uiso 0.50 1 d PDU B 1
F23' F 0.1051(7) -0.3290(10) 0.4997(4) 0.122(7) Uiso 0.50 1 d PDU B 2
F22' F 0.0280(5) -0.3298(10) 0.4421(5) 0.115(7) Uiso 0.50 1 d PDU B 2
F24' F 0.1169(4) -0.3151(7) 0.4209(3) 0.040(3) Uiso 0.50 1 d PDU B 2
F21' F 0.0765(7) -0.2042(6) 0.4553(5) 0.107(6) Uiso 0.50 1 d PDU B 2
Si3 Si 0.80694(11) -0.00933(17) 0.88013(9) 0.0392(6) Uani 1 1 d U . .
F31 F 0.8232(2) 0.0464(3) 0.83095(17) 0.0520(14) Uani 1 1 d U . .
F32 F 0.7912(2) -0.0647(3) 0.92713(16) 0.0474(13) Uani 1 1 d U . .
F33 F 0.7731(2) 0.0793(4) 0.89650(19) 0.0623(15) Uani 1 1 d U . .
F34 F 0.8705(2) 0.0282(3) 0.91072(16) 0.0411(12) Uani 1 1 d U . .
F35 F 0.8425(2) -0.0962(3) 0.86268(17) 0.0472(13) Uani 1 1 d U . .
F36 F 0.7445(2) -0.0439(4) 0.8477(2) 0.0611(15) Uani 1 1 d U . .
Si4 Si 0.38289(10) -0.02116(14) 0.47857(7) 0.0239(5) Uani 1 1 d U . .
F41 F 0.41661(19) -0.0070(3) 0.53551(14) 0.0335(11) Uani 1 1 d U . .
F42 F 0.3486(2) -0.0325(3) 0.42291(14) 0.0352(11) Uani 1 1 d U . .
F43 F 0.3457(2) -0.1048(3) 0.49775(16) 0.0468(13) Uani 1 1 d U . .
F44 F 0.4349(2) -0.0891(3) 0.46731(16) 0.0466(13) Uani 1 1 d U . .
F45 F 0.4194(2) 0.0660(3) 0.46030(15) 0.0381(12) Uani 1 1 d U . .
F46 F 0.3303(2) 0.0476(3) 0.49132(16) 0.0460(13) Uani 1 1 d U . .
C1 C 0.0954(5) 0.2777(10) 1.0791(5) 0.112(5) Uiso 1 1 d DU . .
H1A H 0.0944 0.2175 1.0908 0.169 Uiso 1 1 calc R . .
H1B H 0.0585 0.2914 1.0594 0.169 Uiso 1 1 calc R . .
H1C H 0.1013 0.3178 1.1065 0.169 Uiso 1 1 calc R . .
O1 O 0.1411(4) 0.2870(6) 1.0514(3) 0.100(3) Uani 1 1 d DU . .
C2 C 0.0781(7) 0.4840(11) 1.0068(6) 0.139(6) Uiso 1 1 d U . .
H2A H 0.0433 0.4471 1.0037 0.208 Uiso 1 1 calc R . .
H2B H 0.0724 0.5319 0.9836 0.208 Uiso 1 1 calc R . .
H2C H 0.0851 0.5080 1.0394 0.208 Uiso 1 1 calc R . .
O2 O 0.1287(4) 0.4310(6) 0.9975(3) 0.108(3) Uiso 1 1 d U . .
C3 C 0.8094(5) -0.1187(7) 0.7416(4) 0.069(3) Uani 1 1 d U . .
H3A H 0.8498 -0.1265 0.7360 0.104 Uiso 1 1 calc R . .
H3B H 0.7881 -0.1736 0.7350 0.104 Uiso 1 1 calc R . .
H3C H 0.8083 -0.1018 0.7751 0.104 Uiso 1 1 calc R . .
O3 O 0.7831(3) -0.0522(5) 0.7108(3) 0.073(2) Uani 1 1 d U . .
C4 C 0.0870(8) 0.4365(14) 0.8630(7) 0.084(6) Uiso 0.70 1 d PU C 1
O4 O 0.1066(5) 0.3754(8) 0.9017(4) 0.095(4) Uiso 0.70 1 d PU C 1
O4' O 0.1550(11) 0.4973(17) 0.9149(9) 0.079(8) Uiso 0.30 1 d PU D 2
C4' C 0.1043(19) 0.483(3) 0.8779(15) 0.075(12) Uiso 0.30 1 d PU D 2
C5 C 0.2548(5) 0.2852(7) 1.0048(4) 0.071(3) Uani 1 1 d U . .
H5A H 0.2778 0.3030 1.0350 0.106 Uiso 1 1 calc R . .
H5B H 0.2278 0.3321 0.9934 0.106 Uiso 1 1 calc R . .
H5C H 0.2807 0.2735 0.9808 0.106 Uiso 1 1 calc R . .
O5 O 0.2243(3) 0.2113(4) 1.0122(2) 0.0590(19) Uani 1 1 d U . .


_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 S124 2.371(2) . ?
Cu1 S214 2.384(2) 2_646 ?
Cu1 S314 2.357(2) . ?
Cu1 S344 2.423(2) . ?
Cu1 Cu3 2.8831(14) . ?
Cu2 S214 2.291(2) . ?
Cu2 S244 2.293(2) . ?
Cu2 S234 2.442(2) . ?
Cu2 S124 2.459(2) . ?
Cu3 S334 2.244(2) . ?
Cu3 S234 2.264(2) . ?
Cu3 S314 2.402(2) . ?
Cu3 S344 2.494(2) . ?
Cu4 S244 2.310(2) . ?
Cu4 S644 2.343(2) . ?
Cu4 S344 2.355(2) . ?
Cu4 S454 2.374(2) . ?
Cu5 S554 2.289(2) . ?
Cu5 S454 2.337(2) . ?
Cu5 S564 2.351(2) . ?
Cu5 S654 2.427(2) . ?
Cu5 Cu6 2.8961(14) . ?
Cu6 S664 2.293(2) . ?
Cu6 S644 2.309(2) . ?
Cu6 S654 2.333(2) . ?
Cu6 S564 2.509(2) . ?
S124 C124 1.738(8) . ?
S214 C214 1.722(8) . ?
S234 C234 1.713(7) . ?
S244 C244 1.730(8) . ?
S314 C314 1.720(8) . ?
S334 C334 1.707(8) . ?
S344 C344 1.737(7) . ?
S454 C454 1.740(8) . ?
S554 C554 1.717(9) . ?
S564 C564 1.730(8) . ?
S644 C644 1.722(8) . ?
S654 C654 1.735(9) . ?
S664 C664 1.706(9) . ?
N121 C122 1.323(10) . ?
N121 C126 1.331(10) . ?
N121 H121 0.8800 . ?
C122 C123 1.382(10) . ?
C122 H122 0.9500 . ?
C123 C124 1.386(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.426(10) . ?
C125 C126 1.361(10) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
N211 C212 1.330(11) . ?
N211 C216 1.331(11) . ?
N211 H211 0.8800 . ?
C212 C213 1.369(11) . ?
C212 H212 0.9500 . ?
C213 C214 1.399(10) . ?
C213 H213 0.9500 . ?
C214 C215 1.415(11) . ?
C215 C216 1.356(12) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
N231 C236 1.311(10) . ?
N231 C232 1.370(10) . ?
N231 H231 0.8800 . ?
C232 C233 1.356(11) . ?
C232 H232 0.9500 . ?
C233 C234 1.391(10) . ?
C233 H233 0.9500 . ?
C234 C235 1.417(10) . ?
C235 C236 1.370(11) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
N241 C246 1.317(10) . ?
N241 C242 1.332(10) . ?
N241 H241 0.8800 . ?
C242 C243 1.377(11) . ?
C242 H242 0.9500 . ?
C243 C244 1.369(10) . ?
C243 H243 0.9500 . ?
C244 C245 1.391(10) . ?
C245 C246 1.382(11) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
N311 C312 1.340(10) . ?
N311 C316 1.349(11) . ?
N311 H311 0.8800 . ?
C312 C313 1.376(10) . ?
C312 H312 0.9500 . ?
C313 C314 1.420(10) . ?
C313 H313 0.9500 . ?
C314 C315 1.376(10) . ?
C315 C316 1.358(11) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
N331 C332 1.319(10) . ?
N331 C336 1.327(11) . ?
N331 H331 0.8800 . ?
C332 C333 1.387(11) . ?
C332 H332 0.9500 . ?
C333 C334 1.396(10) . ?
C333 H333 0.9500 . ?
C334 C335 1.415(10) . ?
C335 C336 1.372(11) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
N341 C342 1.333(10) . ?
N341 C346 1.336(10) . ?
N341 H341 0.8800 . ?
C342 C343 1.378(10) . ?
C342 H342 0.9500 . ?
C343 C344 1.411(10) . ?
C343 H343 0.9500 . ?
C344 C345 1.383(10) . ?
C345 C346 1.367(11) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
N451 C452 1.325(11) . ?
N451 C456 1.347(11) . ?
N451 H451 0.8800 . ?
C452 C453 1.356(11) . ?
C452 H452 0.9500 . ?
C453 C454 1.412(11) . ?
C453 H453 0.9500 . ?
C454 C455 1.383(11) . ?
C455 C456 1.342(11) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
N551 C552 1.312(15) . ?
N551 C556 1.330(14) . ?
N551 H551 0.8800 . ?
C552 C553 1.414(15) . ?
C552 H552 0.9500 . ?
C553 C554 1.397(12) . ?
C553 H553 0.9500 . ?
C554 C555 1.376(12) . ?
C555 C556 1.373(14) . ?
C555 H556 0.9500 . ?
C556 H55F 0.9500 . ?
N561 C562 1.326(11) . ?
N561 C566 1.353(12) . ?
N561 H561 0.8800 . ?
C562 C563 1.395(11) . ?
C562 H562 0.9500 . ?
C563 C564 1.381(11) . ?
C563 H563 0.9500 . ?
C564 C565 1.390(11) . ?
C565 C566 1.360(12) . ?
C565 H565 0.9500 . ?
C566 H566 0.9500 . ?
N641 C646 1.324(10) . ?
N641 C642 1.354(10) . ?
N641 H641 0.8800 . ?
C642 C643 1.354(11) . ?
C642 H642 0.9500 . ?
C643 C644 1.404(10) . ?
C643 H643 0.9500 . ?
C644 C645 1.385(11) . ?
C645 C646 1.386(11) . ?
C645 H645 0.9500 . ?
C646 H646 0.9500 . ?
N651 C656 1.330(12) . ?
N651 C652 1.331(12) . ?
N651 H651 0.8800 . ?
C652 C653 1.392(12) . ?
C652 H652 0.9500 . ?
C653 C654 1.380(12) . ?
C653 H653 0.9500 . ?
C654 C655 1.436(12) . ?
C655 C656 1.346(12) . ?
C655 H655 0.9500 . ?
C656 H656 0.9500 . ?
N661 C662 1.333(14) . ?
N661 C666 1.341(12) . ?
N661 H661 0.8800 . ?
C662 C663 1.366(14) . ?
C662 H662 0.9500 . ?
C663 C664 1.400(12) . ?
C663 H663 0.9500 . ?
C664 C665 1.402(12) . ?
C665 C666 1.340(12) . ?
C665 H665 0.9500 . ?
C666 H666 0.9500 . ?
B1 F11' 1.346(9) . ?
B1 F13 1.370(8) . ?
B1 F14 1.372(7) . ?
B1 F12 1.396(8) . ?
B1 F11 1.399(8) . ?
B1 F13' 1.401(9) . ?
B1 F12' 1.402(9) . ?
B2 F23' 1.345(9) . ?
B2 F22 1.347(9) . ?
B2 F24 1.348(9) . ?
B2 F21' 1.368(9) . ?
B2 F21 1.396(9) . ?
B2 F22' 1.415(9) . ?
B2 F24' 1.418(9) . ?
B2 F23 1.423(9) . ?
Si3 F32 1.651(5) . ?
Si3 F33 1.663(6) . ?
Si3 F35 1.673(5) . ?
Si3 F36 1.694(6) . ?
Si3 F34 1.709(5) . ?
Si3 F31 1.709(5) . ?
Si4 F44 1.656(5) . ?
Si4 F42 1.669(5) . ?
Si4 F43 1.673(5) . ?
Si4 F46 1.686(5) . ?
Si4 F45 1.697(5) . ?
Si4 F41 1.702(5) . ?
C1 O1 1.405(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O2 1.480(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 O3 1.422(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O4 1.46(2) . ?
O4' C4' 1.48(5) . ?
C5 O5 1.365(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
S314 Cu1 S124 108.15(8) . . ?
S314 Cu1 S214 109.38(8) . 2_646 ?
S124 Cu1 S214 110.22(8) . 2_646 ?
S314 Cu1 S344 107.57(7) . . ?
S124 Cu1 S344 100.47(7) . . ?
S214 Cu1 S344 120.27(7) 2_646 . ?
S314 Cu1 Cu3 53.42(5) . . ?
S124 Cu1 Cu3 105.44(6) . . ?
S214 Cu1 Cu3 144.06(6) 2_646 . ?
S344 Cu1 Cu3 55.25(5) . . ?
S214 Cu2 S244 131.14(8) . . ?
S214 Cu2 S234 112.61(7) . . ?
S244 Cu2 S234 89.93(7) . . ?
S214 Cu2 S124 117.13(8) . . ?
S244 Cu2 S124 101.54(8) . . ?
S234 Cu2 S124 96.49(7) . . ?
S334 Cu3 S234 137.38(9) . . ?
S334 Cu3 S314 104.83(8) . . ?
S234 Cu3 S314 102.35(8) . . ?
S334 Cu3 S344 111.55(8) . . ?
S234 Cu3 S344 92.69(7) . . ?
S314 Cu3 S344 103.92(7) . . ?
S334 Cu3 Cu1 129.04(7) . . ?
S234 Cu3 Cu1 93.57(6) . . ?
S314 Cu3 Cu1 52.00(5) . . ?
S344 Cu3 Cu1 52.96(5) . . ?
S244 Cu4 S644 111.60(8) . . ?
S244 Cu4 S344 106.04(8) . . ?
S644 Cu4 S344 119.23(8) . . ?
S244 Cu4 S454 113.82(8) . . ?
S644 Cu4 S454 96.60(8) . . ?
S344 Cu4 S454 109.65(8) . . ?
S554 Cu5 S454 119.95(9) . . ?
S554 Cu5 S564 118.71(9) . . ?
S454 Cu5 S564 98.44(8) . . ?
S554 Cu5 S654 104.49(9) . . ?
S454 Cu5 S654 110.55(8) . . ?
S564 Cu5 S654 103.69(8) . . ?
S554 Cu5 Cu6 141.01(8) . . ?
S454 Cu5 Cu6 98.48(6) . . ?
S564 Cu5 Cu6 55.98(6) . . ?
S654 Cu5 Cu6 51.06(6) . . ?
S664 Cu6 S644 122.97(9) . . ?
S664 Cu6 S654 113.18(9) . . ?
S644 Cu6 S654 108.69(8) . . ?
S664 Cu6 S564 108.12(8) . . ?
S644 Cu6 S564 99.08(8) . . ?
S654 Cu6 S564 101.75(8) . . ?
S664 Cu6 Cu5 138.96(7) . . ?
S644 Cu6 Cu5 96.98(6) . . ?
S654 Cu6 Cu5 54.03(6) . . ?
S564 Cu6 Cu5 50.95(5) . . ?
C124 S124 Cu1 107.5(3) . . ?
C124 S124 Cu2 107.8(3) . . ?
Cu1 S124 Cu2 114.33(8) . . ?
C214 S214 Cu2 107.6(3) . . ?
C214 S214 Cu1 112.5(3) . 2_656 ?
Cu2 S214 Cu1 138.17(9) . 2_656 ?
C234 S234 Cu3 114.7(3) . . ?
C234 S234 Cu2 116.8(3) . . ?
Cu3 S234 Cu2 127.32(9) . . ?
C244 S244 Cu2 123.0(3) . . ?
C244 S244 Cu4 109.3(3) . . ?
Cu2 S244 Cu4 122.61(9) . . ?
C314 S314 Cu1 116.1(3) . . ?
C314 S314 Cu3 103.0(2) . . ?
Cu1 S314 Cu3 74.58(7) . . ?
C334 S334 Cu3 110.3(3) . . ?
C344 S344 Cu4 110.2(3) . . ?
C344 S344 Cu1 114.3(3) . . ?
Cu4 S344 Cu1 130.61(8) . . ?
C344 S344 Cu3 100.9(3) . . ?
Cu4 S344 Cu3 119.42(8) . . ?
Cu1 S344 Cu3 71.79(6) . . ?
C454 S454 Cu5 112.0(3) . . ?
C454 S454 Cu4 107.4(3) . . ?
Cu5 S454 Cu4 122.07(9) . . ?
C554 S554 Cu5 108.0(3) . . ?
C564 S564 Cu5 109.9(3) . . ?
C564 S564 Cu6 95.0(3) . . ?
Cu5 S564 Cu6 73.07(7) . . ?
C644 S644 Cu6 109.1(3) . . ?
C644 S644 Cu4 113.8(3) . . ?
Cu6 S644 Cu4 124.96(9) . . ?
C654 S654 Cu6 109.0(3) . . ?
C654 S654 Cu5 114.1(3) . . ?
Cu6 S654 Cu5 74.92(7) . . ?
C664 S664 Cu6 108.5(3) . . ?
C122 N121 C126 120.7(7) . . ?
C122 N121 H121 119.7 . . ?
C126 N121 H121 119.7 . . ?
N121 C122 C123 121.9(8) . . ?
N121 C122 H122 119.0 . . ?
C123 C122 H122 119.0 . . ?
C122 C123 C124 119.3(7) . . ?
C122 C123 H123 120.4 . . ?
C124 C123 H123 120.4 . . ?
C123 C124 C125 116.7(7) . . ?
C123 C124 S124 122.3(6) . . ?
C125 C124 S124 120.9(6) . . ?
C126 C125 C124 120.0(8) . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
N121 C126 C125 121.0(7) . . ?
N121 C126 H126 119.5 . . ?
C125 C126 H126 119.5 . . ?
C212 N211 C216 121.0(8) . . ?
C212 N211 H211 119.5 . . ?
C216 N211 H211 119.5 . . ?
N211 C212 C213 121.0(8) . . ?
N211 C212 H212 119.5 . . ?
C213 C212 H212 119.5 . . ?
C212 C213 C214 120.7(8) . . ?
C212 C213 H213 119.7 . . ?
C214 C213 H213 119.7 . . ?
C213 C214 C215 115.4(7) . . ?
C213 C214 S214 122.6(6) . . ?
C215 C214 S214 122.0(6) . . ?
C216 C215 C214 121.1(8) . . ?
C216 C215 H215 119.5 . . ?
C214 C215 H215 119.5 . . ?
N211 C216 C215 120.4(9) . . ?
N211 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C236 N231 C232 121.1(7) . . ?
C236 N231 H231 119.5 . . ?
C232 N231 H231 119.5 . . ?
C233 C232 N231 120.5(8) . . ?
C233 C232 H232 119.8 . . ?
N231 C232 H232 119.8 . . ?
C232 C233 C234 120.1(8) . . ?
C232 C233 H233 119.9 . . ?
C234 C233 H233 119.9 . . ?
C233 C234 C235 117.6(7) . . ?
C233 C234 S234 121.7(6) . . ?
C235 C234 S234 120.8(6) . . ?
C236 C235 C234 119.4(8) . . ?
C236 C235 H235 120.3 . . ?
C234 C235 H235 120.3 . . ?
N231 C236 C235 121.2(8) . . ?
N231 C236 H236 119.4 . . ?
C235 C236 H236 119.4 . . ?
C246 N241 C242 121.0(8) . . ?
C246 N241 H241 119.5 . . ?
C242 N241 H241 119.5 . . ?
N241 C242 C243 120.3(8) . . ?
N241 C242 H242 119.9 . . ?
C243 C242 H242 119.9 . . ?
C244 C243 C242 120.3(8) . . ?
C244 C243 H243 119.9 . . ?
C242 C243 H243 119.9 . . ?
C243 C244 C245 118.2(7) . . ?
C243 C244 S244 121.8(6) . . ?
C245 C244 S244 119.8(6) . . ?
C246 C245 C244 118.8(8) . . ?
C246 C245 H245 120.6 . . ?
C244 C245 H245 120.6 . . ?
N241 C246 C245 121.3(8) . . ?
N241 C246 H246 119.3 . . ?
C245 C246 H246 119.3 . . ?
C312 N311 C316 121.1(7) . . ?
C312 N311 H311 119.5 . . ?
C316 N311 H311 119.5 . . ?
N311 C312 C313 120.3(8) . . ?
N311 C312 H312 119.9 . . ?
C313 C312 H312 119.9 . . ?
C312 C313 C314 120.4(8) . . ?
C312 C313 H313 119.8 . . ?
C314 C313 H313 119.8 . . ?
C315 C314 C313 115.7(7) . . ?
C315 C314 S314 122.0(6) . . ?
C313 C314 S314 122.3(6) . . ?
C316 C315 C314 122.8(8) . . ?
C316 C315 H315 118.6 . . ?
C314 C315 H315 118.6 . . ?
N311 C316 C315 119.7(8) . . ?
N311 C316 H316 120.2 . . ?
C315 C316 H316 120.2 . . ?
C332 N331 C336 120.7(8) . . ?
C332 N331 H331 119.7 . . ?
C336 N331 H331 119.7 . . ?
N331 C332 C333 121.7(8) . . ?
N331 C332 H332 119.2 . . ?
C333 C332 H332 119.2 . . ?
C332 C333 C334 119.6(7) . . ?
C332 C333 H333 120.2 . . ?
C334 C333 H333 120.2 . . ?
C333 C334 C335 116.5(7) . . ?
C333 C334 S334 124.1(6) . . ?
C335 C334 S334 119.4(6) . . ?
C336 C335 C334 120.0(8) . . ?
C336 C335 H335 120.0 . . ?
C334 C335 H335 120.0 . . ?
N331 C336 C335 121.4(8) . . ?
N331 C336 H336 119.3 . . ?
C335 C336 H336 119.3 . . ?
C342 N341 C346 120.3(7) . . ?
C342 N341 H341 119.8 . . ?
C346 N341 H341 119.8 . . ?
N341 C342 C343 121.6(8) . . ?
N341 C342 H342 119.2 . . ?
C343 C342 H342 119.2 . . ?
C342 C343 C344 119.1(8) . . ?
C342 C343 H343 120.4 . . ?
C344 C343 H343 120.4 . . ?
C345 C344 C343 117.0(7) . . ?
C345 C344 S344 122.9(6) . . ?
C343 C344 S344 120.0(6) . . ?
C346 C345 C344 120.9(8) . . ?
C346 C345 H345 119.5 . . ?
C344 C345 H345 119.5 . . ?
N341 C346 C345 120.9(8) . . ?
N341 C346 H346 119.5 . . ?
C345 C346 H346 119.5 . . ?
C452 N451 C456 119.9(8) . . ?
C452 N451 H451 120.1 . . ?
C456 N451 H451 120.1 . . ?
N451 C452 C453 122.3(9) . . ?
N451 C452 H452 118.8 . . ?
C453 C452 H452 118.8 . . ?
C452 C453 C454 118.6(8) . . ?
C452 C453 H453 120.7 . . ?
C454 C453 H453 120.7 . . ?
C455 C454 C453 117.4(7) . . ?
C455 C454 S454 122.4(6) . . ?
C453 C454 S454 120.2(6) . . ?
C456 C455 C454 120.8(9) . . ?
C456 C455 H455 119.6 . . ?
C454 C455 H455 119.6 . . ?
C455 C456 N451 121.0(9) . . ?
C455 C456 H456 119.5 . . ?
N451 C456 H456 119.5 . . ?
C552 N551 C556 122.5(11) . . ?
C552 N551 H551 118.7 . . ?
C556 N551 H551 118.7 . . ?
N551 C552 C553 120.2(11) . . ?
N551 C552 H552 119.9 . . ?
C553 C552 H552 119.9 . . ?
C554 C553 C552 118.7(11) . . ?
C554 C553 H553 120.7 . . ?
C552 C553 H553 120.7 . . ?
C555 C554 C553 117.2(9) . . ?
C555 C554 S554 122.8(7) . . ?
C553 C554 S554 119.8(7) . . ?
C556 C555 C554 121.9(10) . . ?
C556 C555 H556 119.1 . . ?
C554 C555 H556 119.1 . . ?
N551 C556 C555 119.2(12) . . ?
N551 C556 H55F 120.4 . . ?
C555 C556 H55F 120.4 . . ?
C562 N561 C566 122.0(9) . . ?
C562 N561 H561 119.0 . . ?
C566 N561 H561 119.0 . . ?
N561 C562 C563 118.6(9) . . ?
N561 C562 H562 120.7 . . ?
C563 C562 H562 120.7 . . ?
C564 C563 C562 121.7(8) . . ?
C564 C563 H563 119.2 . . ?
C562 C563 H563 119.2 . . ?
C563 C564 C565 116.6(8) . . ?
C563 C564 S564 122.4(6) . . ?
C565 C564 S564 121.0(7) . . ?
C566 C565 C564 121.1(9) . . ?
C566 C565 H565 119.5 . . ?
C564 C565 H565 119.5 . . ?
N561 C566 C565 119.9(9) . . ?
N561 C566 H566 120.0 . . ?
C565 C566 H566 120.0 . . ?
C646 N641 C642 121.4(7) . . ?
C646 N641 H641 119.3 . . ?
C642 N641 H641 119.3 . . ?
N641 C642 C643 119.3(8) . . ?
N641 C642 H642 120.3 . . ?
C643 C642 H642 120.3 . . ?
C642 C643 C644 122.0(8) . . ?
C642 C643 H643 119.0 . . ?
C644 C643 H643 119.0 . . ?
C645 C644 C643 116.3(7) . . ?
C645 C644 S644 121.5(6) . . ?
C643 C644 S644 122.2(6) . . ?
C644 C645 C646 120.3(8) . . ?
C644 C645 H645 119.9 . . ?
C646 C645 H645 119.9 . . ?
N641 C646 C645 120.7(8) . . ?
N641 C646 H646 119.7 . . ?
C645 C646 H646 119.7 . . ?
C656 N651 C652 125.0(9) . . ?
C656 N651 H651 117.5 . . ?
C652 N651 H651 117.5 . . ?
N651 C652 C653 117.0(10) . . ?
N651 C652 H652 121.5 . . ?
C653 C652 H652 121.5 . . ?
C654 C653 C652 122.8(9) . . ?
C654 C653 H653 118.6 . . ?
C652 C653 H653 118.6 . . ?
C653 C654 C655 114.4(9) . . ?
C653 C654 S654 124.6(7) . . ?
C655 C654 S654 120.9(7) . . ?
C656 C655 C654 122.5(10) . . ?
C656 C655 H655 118.7 . . ?
C654 C655 H655 118.7 . . ?
N651 C656 C655 118.1(9) . . ?
N651 C656 H656 120.9 . . ?
C655 C656 H656 120.9 . . ?
C662 N661 C666 121.9(10) . . ?
C662 N661 H661 119.0 . . ?
C666 N661 H661 119.0 . . ?
N661 C662 C663 118.5(11) . . ?
N661 C662 H662 120.7 . . ?
C663 C662 H662 120.7 . . ?
C662 C663 C664 122.2(11) . . ?
C662 C663 H663 118.9 . . ?
C664 C663 H663 118.9 . . ?
C663 C664 C665 115.5(9) . . ?
C663 C664 S664 120.7(8) . . ?
C665 C664 S664 123.8(7) . . ?
C666 C665 C664 121.0(9) . . ?
C666 C665 H665 119.5 . . ?
C664 C665 H665 119.5 . . ?
C665 C666 N661 120.8(10) . . ?
C665 C666 H666 119.6 . . ?
N661 C666 H666 119.6 . . ?
F11' B1 F14 115.6(9) . . ?
F13 B1 F14 111.0(6) . . ?
F13 B1 F12 108.1(6) . . ?
F14 B1 F12 111.4(6) . . ?
F13 B1 F11 110.3(7) . . ?
F14 B1 F11 108.3(6) . . ?
F12 B1 F11 107.7(7) . . ?
F11' B1 F13' 109.4(9) . . ?
F14 B1 F13' 109.3(8) . . ?
F11' B1 F12' 111.5(10) . . ?
F14 B1 F12' 106.3(9) . . ?
F13' B1 F12' 104.1(9) . . ?
F22 B2 F24 117.6(10) . . ?
F23' B2 F21' 118.5(10) . . ?
F22 B2 F21 106.0(9) . . ?
F24 B2 F21 111.9(9) . . ?
F23' B2 F22' 109.4(9) . . ?
F21' B2 F22' 106.8(10) . . ?
F23' B2 F24' 111.1(9) . . ?
F21' B2 F24' 105.9(8) . . ?
F22' B2 F24' 104.2(8) . . ?
F22 B2 F23 108.7(9) . . ?
F24 B2 F23 107.2(9) . . ?
F21 B2 F23 104.7(9) . . ?
F32 Si3 F33 92.0(3) . . ?
F32 Si3 F35 89.8(3) . . ?
F33 Si3 F35 178.0(3) . . ?
F32 Si3 F36 90.3(3) . . ?
F33 Si3 F36 90.1(3) . . ?
F35 Si3 F36 90.8(3) . . ?
F32 Si3 F34 92.2(3) . . ?
F33 Si3 F34 89.7(3) . . ?
F35 Si3 F34 89.3(3) . . ?
F36 Si3 F34 177.5(3) . . ?
F32 Si3 F31 179.0(3) . . ?
F33 Si3 F31 88.8(3) . . ?
F35 Si3 F31 89.4(3) . . ?
F36 Si3 F31 89.2(3) . . ?
F34 Si3 F31 88.3(3) . . ?
F44 Si4 F42 91.5(2) . . ?
F44 Si4 F43 90.1(3) . . ?
F42 Si4 F43 91.1(2) . . ?
F44 Si4 F46 178.8(3) . . ?
F42 Si4 F46 89.7(2) . . ?
F43 Si4 F46 89.4(3) . . ?
F44 Si4 F45 91.7(3) . . ?
F42 Si4 F45 89.7(2) . . ?
F43 Si4 F45 178.0(3) . . ?
F46 Si4 F45 88.8(3) . . ?
F44 Si4 F41 90.2(2) . . ?
F42 Si4 F41 178.3(3) . . ?
F43 Si4 F41 89.3(2) . . ?
F46 Si4 F41 88.7(2) . . ?
F45 Si4 F41 89.9(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.985

_refine_diff_density_max         1.10
_refine_diff_density_min         -0.59
_refine_diff_density_rms         0.14

