#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7200369
loop_
_publ_author_name
'Bianketti, Sławomir'
'Blake, Alexander J.'
'Wilson, Claire'
'Hubberstey, Peter'
'Champness, Neil R.'
'Schröder, Martin'
_publ_section_title
;
 Second-sphere hydrogen-bonding in heteroditopic mercaptopyridinium
 copper(I) frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              763
_journal_paper_doi               10.1039/b813672f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety
'C65 H65 Cu6 N13 S13 6+, 2(Si F6 2-), 2(B F4 -), 7.5(C H4 O)'
_chemical_formula_sum            'C72.5 H95 B2 Cu6 F20 N13 O7.5 S13 Si2'
_chemical_formula_weight         2524.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.551(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.242(5)
_cell_length_b                   15.310(3)
_cell_length_c                   28.120(6)
_cell_measurement_reflns_used    4298
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      2.2
_cell_volume                     9919(4)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.128
_diffrn_reflns_av_sigmaI/netI    0.244
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            53554
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Bruker SHELXTL; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             5140
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.59
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.78
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         22467
_refine_ls_number_restraints     425
_refine_ls_restrained_S_all      0.78
_refine_ls_R_factor_all          0.174
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.076P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.151
_refine_ls_wR_factor_ref         0.173
_reflns_number_gt                8414
_reflns_number_total             22467
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b813672f.txt
_cod_data_source_block           CUSPBF
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C72.50 H95 B2 Cu6 F20 N13 O7.50 S13 Si2'
_cod_database_code               7200369
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'
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 . .
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'
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 . . ?
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 . ?
