#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307003.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_4307003
loop_
_publ_author_name
'John C. Jeffery'
'Thomas Riis-Johannessen'
'Callum J. Anderson'
'Christopher J. Adams'
'Adam Robinson'
'Stephen P. Argent'
'Michael D. Ward'
'Craig R. Rice'
_publ_section_title
;
Localization and Delocalization in a Mixed-Valence Dicopper Helicate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2417
_journal_page_last               2426
_journal_paper_doi               10.1021/ic061504m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C56 H36.63 B3 Cu2 F12 N8 O0.25 S4'
_chemical_formula_weight         1341.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.9390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.2491(6)
_cell_length_b                   18.7615(5)
_cell_length_c                   24.5663(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      139.967
_cell_measurement_theta_min      6.066
_cell_volume                     10657.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 ° in ω'
_diffrn_radiation_monochromator  'Osmic ConFocal MaxFlux mirror optics'
_diffrn_radiation_source         '4.8 kW rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29837
_diffrn_reflns_theta_full        70.16
_diffrn_reflns_theta_max         70.16
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    3.261
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.338912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5405
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+18.3399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                7937
_reflns_number_total             8828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061504msi20060809_123726.cif
_cod_data_source_block           riis50m
_cod_database_code               4307003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.73332(3) 0.7500 0.02889(14) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.60273(3) 0.7500 0.02790(14) Uani 1 2 d S . .
C11 C 0.01778(12) 0.83195(13) 0.89047(14) 0.0331(6) Uani 1 1 d . . .
C12 C -0.03280(13) 0.85508(14) 0.83564(14) 0.0370(6) Uani 1 1 d . . .
H12 H -0.0337 0.8606 0.7975 0.044 Uiso 1 1 calc R . .
C13 C -0.08175(13) 0.86993(16) 0.83722(16) 0.0432(7) Uani 1 1 d . . .
H13 H -0.1155 0.8843 0.8000 0.052 Uiso 1 1 calc R . .
C14 C -0.08093(14) 0.86354(16) 0.89388(17) 0.0447(7) Uani 1 1 d . . .
H14 H -0.1140 0.8729 0.8947 0.054 Uiso 1 1 calc R . .
C15 C -0.03021(14) 0.84298(15) 0.94925(16) 0.0410(7) Uani 1 1 d . . .
H15 H -0.0291 0.8397 0.9877 0.049 Uiso 1 1 calc R . .
C16 C 0.01883(13) 0.82721(14) 0.94801(14) 0.0368(6) Uani 1 1 d . . .
H16 H 0.0526 0.8134 0.9855 0.044 Uiso 1 1 calc R . .
N21 N 0.06341(9) 0.78505(11) 0.83334(11) 0.0310(5) Uani 1 1 d . . .
C22 C 0.11375(11) 0.77015(14) 0.84065(13) 0.0333(6) Uani 1 1 d . . .
S23 S 0.17173(3) 0.78806(4) 0.91611(3) 0.03942(17) Uani 1 1 d . . .
C24 C 0.12538(12) 0.81668(15) 0.93836(14) 0.0378(6) Uani 1 1 d . . .
H24 H 0.1370 0.8333 0.9791 0.045 Uiso 1 1 calc R . .
C25 C 0.06915(12) 0.81212(14) 0.88882(13) 0.0337(6) Uani 1 1 d . . .
N31 N 0.06567(9) 0.71238(11) 0.74008(11) 0.0292(5) Uani 1 1 d . . .
C32 C 0.06308(11) 0.68261(13) 0.68841(13) 0.0298(5) Uani 1 1 d . . .
C33 C 0.11098(12) 0.68006(15) 0.68282(14) 0.0347(6) Uani 1 1 d . . .
H33 H 0.1082 0.6612 0.6463 0.042 Uiso 1 1 calc R . .
C34 C 0.16318(12) 0.70612(17) 0.73256(15) 0.0413(7) Uani 1 1 d . . .
H34 H 0.1959 0.7045 0.7299 0.050 Uiso 1 1 calc R . .
C35 C 0.16640(12) 0.73457(16) 0.78620(15) 0.0407(7) Uani 1 1 d . . .
H35 H 0.2014 0.7512 0.8204 0.049 Uiso 1 1 calc R . .
C36 C 0.11676(11) 0.73792(14) 0.78830(13) 0.0329(6) Uani 1 1 d . . .
N41 N -0.02656(9) 0.62494(11) 0.66006(10) 0.0273(5) Uani 1 1 d . . .
C42 C 0.00648(11) 0.65193(13) 0.63908(13) 0.0298(6) Uani 1 1 d . . .
C43 C -0.01298(12) 0.65243(14) 0.57401(14) 0.0325(6) Uani 1 1 d . . .
H43 H 0.0110 0.6684 0.5603 0.039 Uiso 1 1 calc R . .
C44 C -0.06826(12) 0.62902(14) 0.53014(14) 0.0344(6) Uani 1 1 d . . .
H44 H -0.0821 0.6301 0.4865 0.041 Uiso 1 1 calc R . .
C45 C -0.10301(12) 0.60389(14) 0.55136(13) 0.0340(6) Uani 1 1 d . . .
H45 H -0.1407 0.5892 0.5224 0.041 Uiso 1 1 calc R . .
C46 C -0.08034(11) 0.60116(14) 0.61689(13) 0.0303(6) Uani 1 1 d . . .
N51 N 0.07830(9) 0.55078(11) 0.79209(11) 0.0290(5) Uani 1 1 d . . .
C52 C 0.10964(11) 0.57046(14) 0.85260(13) 0.0305(6) Uani 1 1 d . . .
S53 S 0.18254(3) 0.56149(4) 0.88624(3) 0.03426(16) Uani 1 1 d . . .
C54 C 0.17022(11) 0.52757(15) 0.81558(14) 0.0342(6) Uani 1 1 d . . .
H54 H 0.1992 0.5129 0.8088 0.041 Uiso 1 1 calc R . .
C55 C 0.11225(11) 0.52465(13) 0.77020(13) 0.0304(6) Uani 1 1 d . . .
C61 C 0.08383(11) 0.49829(13) 0.70365(13) 0.0299(6) Uani 1 1 d . . .
C62 C 0.11107(12) 0.50215(14) 0.66919(14) 0.0342(6) Uani 1 1 d . . .
H62 H 0.1489 0.5187 0.6890 0.041 Uiso 1 1 calc R . .
C63 C 0.08181(13) 0.48132(14) 0.60517(15) 0.0378(6) Uani 1 1 d . . .
H63 H 0.1000 0.4843 0.5822 0.045 Uiso 1 1 calc R . .
C64 C 0.02567(13) 0.45616(15) 0.57554(14) 0.0375(6) Uani 1 1 d . . .
H64 H 0.0061 0.4426 0.5326 0.045 Uiso 1 1 calc R . .
C65 C -0.00144(12) 0.45113(15) 0.60971(14) 0.0355(6) Uani 1 1 d . . .
H65 H -0.0391 0.4341 0.5897 0.043 Uiso 1 1 calc R . .
C66 C 0.02716(11) 0.47127(14) 0.67325(14) 0.0317(6) Uani 1 1 d . . .
H66 H 0.0089 0.4670 0.6961 0.038 Uiso 1 1 calc R . .
Cu3 Cu 0.0000 0.22598(3) 0.7500 0.02981(14) Uani 1 2 d S . .
Cu4 Cu 0.0000 0.09646(3) 0.7500 0.03019(14) Uani 1 2 d S . .
C71 C -0.12651(11) 0.32890(13) 0.71777(13) 0.0303(6) Uani 1 1 d . . .
C72 C -0.18564(11) 0.32703(14) 0.69404(14) 0.0351(6) Uani 1 1 d . . .
H72 H -0.1987 0.3112 0.7201 0.042 Uiso 1 1 calc R . .
C73 C -0.22492(12) 0.34872(15) 0.63180(15) 0.0396(7) Uani 1 1 d . . .
H73 H -0.2643 0.3477 0.6161 0.048 Uiso 1 1 calc R . .
C74 C -0.20561(12) 0.37190(15) 0.59292(14) 0.0395(7) Uani 1 1 d . . .
H74 H -0.2322 0.3857 0.5509 0.047 Uiso 1 1 calc R . .
C75 C -0.14716(12) 0.37473(14) 0.61589(14) 0.0349(6) Uani 1 1 d . . .
H75 H -0.1344 0.3905 0.5896 0.042 Uiso 1 1 calc R . .
C76 C -0.10743(11) 0.35375(13) 0.67879(13) 0.0315(6) Uani 1 1 d . . .
H76 H -0.0680 0.3564 0.6947 0.038 Uiso 1 1 calc R . .
N81 N -0.03185(9) 0.27760(11) 0.79880(10) 0.0283(5) Uani 1 1 d . . .
C82 C -0.00008(11) 0.25936(13) 0.85977(13) 0.0295(6) Uani 1 1 d . . .
S83 S -0.03328(3) 0.27097(4) 0.90172(3) 0.03495(16) Uani 1 1 d . . .
C84 C -0.09278(11) 0.30390(15) 0.83388(14) 0.0350(6) Uani 1 1 d . . .
H84 H -0.1261 0.3197 0.8317 0.042 Uiso 1 1 calc R . .
C85 C -0.08507(10) 0.30398(13) 0.78356(13) 0.0291(6) Uani 1 1 d . . .
N91 N -0.06473(8) 0.20195(11) 0.66173(10) 0.0274(4) Uani 1 1 d . . .
C92 C -0.11699(10) 0.17609(13) 0.64538(13) 0.0280(5) Uani 1 1 d . . .
C93 C -0.16394(11) 0.17962(14) 0.58228(13) 0.0309(6) Uani 1 1 d . . .
H93 H -0.2002 0.1635 0.5719 0.037 Uiso 1 1 calc R . .
C94 C -0.15600(11) 0.20706(15) 0.53580(13) 0.0350(6) Uani 1 1 d . . .
H94 H -0.1869 0.2094 0.4935 0.042 Uiso 1 1 calc R . .
C95 C -0.10200(11) 0.23131(14) 0.55159(13) 0.0320(6) Uani 1 1 d . . .
H95 H -0.0958 0.2488 0.5203 0.038 Uiso 1 1 calc R . .
C96 C -0.05757(11) 0.22876(13) 0.61543(12) 0.0277(5) Uani 1 1 d . . .
N101 N 0.07338(9) 0.11372(11) 0.75374(10) 0.0283(5) Uani 1 1 d . . .
C102 C 0.12188(11) 0.14376(13) 0.80293(13) 0.0288(5) Uani 1 1 d . . .
C103 C 0.17288(11) 0.14484(15) 0.80307(14) 0.0350(6) Uani 1 1 d . . .
H103 H 0.2064 0.1638 0.8378 0.042 Uiso 1 1 calc R . .
C104 C 0.17344(12) 0.11762(17) 0.75123(15) 0.0405(7) Uani 1 1 d . . .
H104 H 0.2073 0.1186 0.7506 0.049 Uiso 1 1 calc R . .
C105 C 0.12359(12) 0.08898(16) 0.70037(15) 0.0403(7) Uani 1 1 d . . .
H105 H 0.1230 0.0716 0.6646 0.048 Uiso 1 1 calc R . .
C106 C 0.07442(11) 0.08658(14) 0.70370(13) 0.0323(6) Uani 1 1 d . . .
N111 N 0.02130(9) 0.04182(12) 0.83273(11) 0.0319(5) Uani 1 1 d . . .
C112 C -0.01992(11) 0.05295(14) 0.84470(13) 0.0332(6) Uani 1 1 d . . .
S113 S -0.00263(3) 0.02622(4) 0.91932(3) 0.03872(18) Uani 1 1 d . . .
C114 C 0.06292(12) -0.00104(16) 0.93493(14) 0.0401(7) Uani 1 1 d . . .
H114 H 0.0911 -0.0216 0.9734 0.048 Uiso 1 1 calc R . .
C115 C 0.06941(12) 0.01084(14) 0.88435(14) 0.0348(6) Uani 1 1 d . . .
C121 C 0.12165(12) -0.00594(14) 0.88291(14) 0.0354(6) Uani 1 1 d . . .
C122 C 0.17615(12) 0.00498(14) 0.93847(14) 0.0357(6) Uani 1 1 d . . .
H122 H 0.1789 0.0211 0.9758 0.043 Uiso 1 1 calc R . .
C123 C 0.22593(12) -0.00808(15) 0.93797(15) 0.0401(7) Uani 1 1 d . . .
H123 H 0.2619 0.0000 0.9748 0.048 Uiso 1 1 calc R . .
C124 C 0.22266(14) -0.03294(17) 0.88342(16) 0.0465(8) Uani 1 1 d . . .
H124 H 0.2562 -0.0414 0.8833 0.056 Uiso 1 1 calc R . .
C125 C 0.16868(14) -0.04536(17) 0.82838(16) 0.0484(8) Uani 1 1 d . . .
H125 H 0.1663 -0.0626 0.7916 0.058 Uiso 1 1 calc R . .
C126 C 0.11848(13) -0.03213(15) 0.82817(15) 0.0418(7) Uani 1 1 d . . .
H126 H 0.0826 -0.0408 0.7913 0.050 Uiso 1 1 calc R . .
B1 B 0.17225(16) 0.0074(3) 0.5968(2) 0.0548(11) Uani 1 1 d . . .
F1A F 0.11743(7) 0.03395(12) 0.57691(8) 0.0546(5) Uani 1 1 d . . .
F1B F 0.20337(9) -0.00158(17) 0.66252(10) 0.0819(8) Uani 1 1 d . . .
F1C F 0.16568(9) -0.05748(12) 0.56589(11) 0.0651(6) Uani 1 1 d . . .
F1D F 0.19944(9) 0.05509(15) 0.57798(11) 0.0709(6) Uani 1 1 d . . .
B2 B 0.15978(14) 0.38312(19) 0.06406(17) 0.0381(7) Uani 1 1 d . . .
F2A F 0.14718(8) 0.44326(10) 0.02651(9) 0.0522(5) Uani 1 1 d . . .
F2B F 0.19583(7) 0.33805(10) 0.05521(9) 0.0485(4) Uani 1 1 d . . .
F2C F 0.10800(7) 0.34742(9) 0.04639(9) 0.0453(4) Uani 1 1 d . . .
F2D F 0.18743(7) 0.40132(10) 0.12863(8) 0.0464(4) Uani 1 1 d . . .
B3 B 0.18138(15) 0.7260(2) 0.10823(19) 0.0504(10) Uani 1 1 d . . .
F3A F 0.17929(10) 0.65209(13) 0.11423(13) 0.0768(7) Uani 1 1 d . . .
F3B F 0.20633(8) 0.75630(15) 0.16862(10) 0.0712(7) Uani 1 1 d . . .
F3C F 0.21256(8) 0.74245(15) 0.08017(10) 0.0717(7) Uani 1 1 d . . .
F3D F 0.12490(7) 0.75010(10) 0.06988(9) 0.0479(4) Uani 1 1 d . . .
O1 O 0.7768(3) 0.8785(5) 0.7550(4) 0.060(2) Uani 0.30 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N31 Cu1 N31 156.97(13) 2_556 . ?
N31 Cu1 N21 107.79(9) 2_556 . ?
N31 Cu1 N21 83.09(9) . . ?
N31 Cu1 N21 83.09(9) 2_556 2_556 ?
N31 Cu1 N21 107.79(9) . 2_556 ?
N21 Cu1 N21 124.72(12) . 2_556 ?
N31 Cu1 Cu2 78.49(6) 2_556 . ?
N31 Cu1 Cu2 78.49(6) . . ?
N21 Cu1 Cu2 117.64(6) . . ?
N21 Cu1 Cu2 117.64(6) 2_556 . ?
N41 Cu2 N41 155.60(12) 2_556 . ?
N41 Cu2 N51 109.36(9) 2_556 2_556 ?
N41 Cu2 N51 82.45(9) . 2_556 ?
N41 Cu2 N51 82.45(9) 2_556 . ?
N41 Cu2 N51 109.36(9) . . ?
N51 Cu2 N51 123.48(12) 2_556 . ?
N41 Cu2 Cu1 77.80(6) 2_556 . ?
N41 Cu2 Cu1 77.80(6) . . ?
N51 Cu2 Cu1 118.26(6) 2_556 . ?
N51 Cu2 Cu1 118.26(6) . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 C25 121.5(3) . . ?
C16 C11 C25 120.0(3) . . ?
C13 C12 C11 120.8(3) . . ?
C12 C13 C14 120.5(3) . . ?
C15 C14 C13 119.2(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C11 120.2(3) . . ?
C22 N21 C25 112.1(2) . . ?
C22 N21 Cu1 107.26(18) . . ?
C25 N21 Cu1 137.64(18) . . ?
N21 C22 C36 120.5(2) . . ?
N21 C22 S23 113.8(2) . . ?
C36 C22 S23 125.7(2) . . ?
C24 S23 C22 89.61(14) . . ?
C25 C24 S23 111.5(2) . . ?
C24 C25 N21 113.0(3) . . ?
C24 C25 C11 126.6(3) . . ?
N21 C25 C11 120.5(2) . . ?
C36 N31 C32 119.1(2) . . ?
C36 N31 Cu1 113.76(18) . . ?
C32 N31 Cu1 126.75(17) . . ?
N31 C32 C33 121.6(2) . . ?
N31 C32 C42 116.2(2) . . ?
C33 C32 C42 122.2(3) . . ?
C32 C33 C34 118.9(3) . . ?
C35 C34 C33 119.7(3) . . ?
C34 C35 C36 118.9(3) . . ?
N31 C36 C35 121.7(3) . . ?
N31 C36 C22 114.0(2) . . ?
C35 C36 C22 124.3(3) . . ?
C42 N41 C46 119.3(2) . . ?
C42 N41 Cu2 125.69(17) . . ?
C46 N41 Cu2 114.35(18) . . ?
N41 C42 C43 121.0(2) . . ?
N41 C42 C32 116.6(2) . . ?
C43 C42 C32 122.4(2) . . ?
C44 C43 C42 119.3(3) . . ?
C43 C44 C45 119.7(3) . . ?
C44 C45 C46 118.5(2) . . ?
N41 C46 C45 122.1(2) . . ?
N41 C46 C52 112.6(2) . 2_556 ?
C45 C46 C52 125.3(2) . 2_556 ?
C52 N51 C55 111.8(2) . . ?
C52 N51 Cu2 108.39(17) . . ?
C55 N51 Cu2 134.54(18) . . ?
N51 C52 C46 118.8(2) . 2_556 ?
N51 C52 S53 114.4(2) . . ?
C46 C52 S53 126.7(2) 2_556 . ?
C54 S53 C52 89.54(13) . . ?
C55 C54 S53 111.3(2) . . ?
C54 C55 N51 113.0(2) . . ?
C54 C55 C61 128.2(3) . . ?
N51 C55 C61 118.9(2) . . ?
C62 C61 C66 119.0(3) . . ?
C62 C61 C55 121.4(2) . . ?
C66 C61 C55 119.6(2) . . ?
C63 C62 C61 120.1(3) . . ?
C64 C63 C62 120.2(3) . . ?
C63 C64 C65 120.0(3) . . ?
C66 C65 C64 120.3(3) . . ?
C65 C66 C61 120.3(3) . . ?
N91 Cu3 N91 153.84(12) . 2_556 ?
N91 Cu3 N81 109.72(8) . . ?
N91 Cu3 N81 82.86(8) 2_556 . ?
N91 Cu3 N81 82.86(8) . 2_556 ?
N91 Cu3 N81 109.72(8) 2_556 2_556 ?
N81 Cu3 N81 123.81(12) . 2_556 ?
N91 Cu3 Cu4 76.92(6) . . ?
N91 Cu3 Cu4 76.92(6) 2_556 . ?
N81 Cu3 Cu4 118.09(6) . . ?
N81 Cu3 Cu4 118.09(6) 2_556 . ?
N101 Cu4 N101 161.16(12) 2_556 . ?
N101 Cu4 N111 106.51(9) 2_556 2_556 ?
N101 Cu4 N111 83.00(9) . 2_556 ?
N101 Cu4 N111 83.00(9) 2_556 . ?
N101 Cu4 N111 106.51(9) . . ?
N111 Cu4 N111 120.52(13) 2_556 . ?
N101 Cu4 Cu3 80.58(6) 2_556 . ?
N101 Cu4 Cu3 80.58(6) . . ?
N111 Cu4 Cu3 119.74(6) 2_556 . ?
N111 Cu4 Cu3 119.74(6) . . ?
C76 C71 C72 119.4(3) . . ?
C76 C71 C85 120.9(2) . . ?
C72 C71 C85 119.7(3) . . ?
C73 C72 C71 120.1(3) . . ?
C74 C73 C72 120.1(3) . . ?
C75 C74 C73 120.5(3) . . ?
C74 C75 C76 119.6(3) . . ?
C71 C76 C75 120.3(2) . . ?
C82 N81 C85 111.4(2) . . ?
C82 N81 Cu3 108.30(17) . . ?
C85 N81 Cu3 135.72(18) . . ?
N81 C82 C96 119.2(2) . 2_556 ?
N81 C82 S83 114.42(19) . . ?
C96 C82 S83 126.3(2) 2_556 . ?
C82 S83 C84 89.41(13) . . ?
C85 C84 S83 111.3(2) . . ?
C84 C85 N81 113.4(2) . . ?
C84 C85 C71 126.9(2) . . ?
N81 C85 C71 119.7(2) . . ?
C92 N91 C96 118.9(2) . . ?
C92 N91 Cu3 126.36(18) . . ?
C96 N91 Cu3 113.18(16) . . ?
N91 C92 C93 121.1(2) . . ?
N91 C92 C102 117.0(2) . 2_556 ?
C93 C92 C102 121.9(2) . 2_556 ?
C94 C93 C92 119.2(2) . . ?
C93 C94 C95 120.2(2) . . ?
C96 C95 C94 117.9(3) . . ?
N91 C96 C95 122.5(2) . . ?
N91 C96 C82 113.3(2) . 2_556 ?
C95 C96 C82 124.0(2) . 2_556 ?
C106 N101 C102 119.4(2) . . ?
C106 N101 Cu4 113.89(17) . . ?
C102 N101 Cu4 126.49(18) . . ?
N101 C102 C103 120.8(3) . . ?
N101 C102 C92 116.7(2) . 2_556 ?
C103 C102 C92 122.5(2) . 2_556 ?
C104 C103 C102 119.5(3) . . ?
C105 C104 C103 119.6(3) . . ?
C104 C105 C106 118.6(3) . . ?
N101 C106 C105 122.0(2) . . ?
N101 C106 C112 113.7(2) . 2_556 ?
C105 C106 C112 124.2(3) . 2_556 ?
C112 N111 C115 111.6(2) . . ?
C112 N111 Cu4 108.14(17) . . ?
C115 N111 Cu4 138.5(2) . . ?
N111 C112 C106 120.3(3) . 2_556 ?
N111 C112 S113 114.1(2) . . ?
C106 C112 S113 125.6(2) 2_556 . ?
C114 S113 C112 89.47(14) . . ?
C115 C114 S113 112.0(2) . . ?
C114 C115 N111 112.9(3) . . ?
C114 C115 C121 125.4(3) . . ?
N111 C115 C121 121.8(3) . . ?
C126 C121 C122 119.0(3) . . ?
C126 C121 C115 122.1(3) . . ?
C122 C121 C115 118.9(3) . . ?
C123 C122 C121 120.2(3) . . ?
C124 C123 C122 120.6(3) . . ?
C123 C124 C125 119.5(3) . . ?
C126 C125 C124 120.4(3) . . ?
C125 C126 C121 120.2(3) . . ?
F1B B1 F1D 111.2(3) . . ?
F1B B1 F1C 110.6(4) . . ?
F1D B1 F1C 108.6(3) . . ?
F1B B1 F1A 109.5(3) . . ?
F1D B1 F1A 108.3(3) . . ?
F1C B1 F1A 108.4(3) . . ?
F2A B2 F2D 110.8(3) . . ?
F2A B2 F2B 109.7(3) . . ?
F2D B2 F2B 108.9(2) . . ?
F2A B2 F2C 109.2(2) . . ?
F2D B2 F2C 108.6(3) . . ?
F2B B2 F2C 109.7(3) . . ?
F3C B3 F3B 111.0(3) . . ?
F3C B3 F3D 110.0(3) . . ?
F3B B3 F3D 109.4(3) . . ?
F3C B3 F3A 110.1(3) . . ?
F3B B3 F3A 108.6(3) . . ?
F3D B3 F3A 107.6(3) . . ?
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 N31 1.969(2) 2_556 ?
Cu1 N31 1.969(2) . ?
Cu1 N21 2.092(2) . ?
Cu1 N21 2.092(2) 2_556 ?
Cu1 Cu2 2.4501(7) . ?
Cu2 N41 1.972(2) 2_556 ?
Cu2 N41 1.972(2) . ?
Cu2 N51 2.058(2) 2_556 ?
Cu2 N51 2.058(2) . ?
C11 C12 1.392(4) . ?
C11 C16 1.401(4) . ?
C11 C25 1.470(4) . ?
C12 C13 1.383(4) . ?
C13 C14 1.386(5) . ?
C14 C15 1.386(5) . ?
C15 C16 1.385(4) . ?
N21 C22 1.316(4) . ?
N21 C25 1.383(4) . ?
C22 C36 1.462(4) . ?
C22 S23 1.716(3) . ?
S23 C24 1.707(3) . ?
C24 C25 1.365(4) . ?
N31 C36 1.351(3) . ?
N31 C32 1.354(4) . ?
C32 C33 1.384(4) . ?
C32 C42 1.484(4) . ?
C33 C34 1.384(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.382(4) . ?
N41 C42 1.351(3) . ?
N41 C46 1.352(3) . ?
C42 C43 1.393(4) . ?
C43 C44 1.380(4) . ?
C44 C45 1.383(4) . ?
C45 C46 1.387(4) . ?
C46 C52 1.471(4) 2_556 ?
N51 C52 1.316(3) . ?
N51 C55 1.383(3) . ?
C52 C46 1.471(4) 2_556 ?
C52 S53 1.709(3) . ?
S53 C54 1.707(3) . ?
C54 C55 1.370(4) . ?
C55 C61 1.476(4) . ?
C61 C62 1.392(4) . ?
C61 C66 1.407(4) . ?
C62 C63 1.391(4) . ?
C63 C64 1.384(4) . ?
C64 C65 1.384(4) . ?
C65 C66 1.378(4) . ?
Cu3 N91 1.992(2) . ?
Cu3 N91 1.992(2) 2_556 ?
Cu3 N81 2.057(2) . ?
Cu3 N81 2.057(2) 2_556 ?
Cu3 Cu4 2.4300(8) . ?
Cu4 N101 1.979(2) 2_556 ?
Cu4 N101 1.979(2) . ?
Cu4 N111 2.066(2) 2_556 ?
Cu4 N111 2.066(2) . ?
C71 C76 1.390(4) . ?
C71 C72 1.394(4) . ?
C71 C85 1.475(4) . ?
C72 C73 1.385(4) . ?
C73 C74 1.382(5) . ?
C74 C75 1.381(4) . ?
C75 C76 1.395(4) . ?
N81 C82 1.318(3) . ?
N81 C85 1.383(3) . ?
C82 C96 1.468(3) 2_556 ?
C82 S83 1.707(3) . ?
S83 C84 1.711(3) . ?
C84 C85 1.359(4) . ?
N91 C92 1.349(3) . ?
N91 C96 1.349(3) . ?
C92 C93 1.395(4) . ?
C92 C102 1.476(4) 2_556 ?
C93 C94 1.370(4) . ?
C94 C95 1.385(4) . ?
C95 C96 1.385(4) . ?
C96 C82 1.468(3) 2_556 ?
N101 C106 1.345(4) . ?
N101 C102 1.355(3) . ?
C102 C103 1.388(4) . ?
C102 C92 1.476(4) 2_556 ?
C103 C104 1.380(4) . ?
C104 C105 1.378(4) . ?
C105 C106 1.386(4) . ?
C106 C112 1.466(4) 2_556 ?
N111 C112 1.320(4) . ?
N111 C115 1.380(3) . ?
C112 C106 1.466(4) 2_556 ?
C112 S113 1.709(3) . ?
S113 C114 1.695(3) . ?
C114 C115 1.363(4) . ?
C115 C121 1.477(4) . ?
C121 C126 1.391(4) . ?
C121 C122 1.402(4) . ?
C122 C123 1.385(4) . ?
C123 C124 1.377(5) . ?
C124 C125 1.393(5) . ?
C125 C126 1.388(5) . ?
B1 F1B 1.381(4) . ?
B1 F1D 1.387(5) . ?
B1 F1C 1.395(5) . ?
B1 F1A 1.395(4) . ?
B2 F2A 1.381(4) . ?
B2 F2D 1.391(4) . ?
B2 F2B 1.398(4) . ?
B2 F2C 1.407(4) . ?
B3 F3C 1.383(4) . ?
B3 F3B 1.385(4) . ?
B3 F3D 1.388(4) . ?
B3 F3A 1.398(5) . ?
