#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306376.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_4306376
loop_
_publ_author_name
'Peter Nockemann'
'Ben Thijs'
'Tatjana N. Parac-Vogt'
'Kristof Van Hecke'
'Luc Van Meervelt'
'Bernard Tinant'
'Ingo Hartenbach'
'Thomas Schleid'
'Vu Thi Ngan'
'Minh Tho Nguyen'
'Koen Binnemans'
_publ_section_title
;
Carboxyl-Functionalized Task-Specific Ionic Liquids for Solubilizing Metal
Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9987
_journal_page_last               9999
_journal_paper_doi               10.1021/ic801213z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C32 H52 Cu2 F12 N6 O20 S4, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C36 H52 Cu2 F24 N8 O28 S8'
_chemical_formula_weight         1884.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.131(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8237(5)
_cell_length_b                   15.5544(5)
_cell_length_c                   14.8893(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3430.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors '
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31503
_diffrn_reflns_theta_full        71.08
_diffrn_reflns_theta_max         71.07
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    4.420
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0488
_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)+(0.0797P)²+3.4583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                5584
_reflns_number_total             6480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801213z_si_003.cif
_cod_data_source_block           wg139
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4306376
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'
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
C1 C 0.7031(2) -0.35506(18) 0.54597(19) 0.0176(6) Uani 1 1 d . . .
H1A H 0.7449 -0.3431 0.4971 0.021 Uiso 1 1 calc R . .
H1B H 0.7374 -0.3489 0.6040 0.021 Uiso 1 1 calc R . .
C2 C 0.6682(2) -0.44655(19) 0.5369(2) 0.0211(6) Uani 1 1 d . . .
H2A H 0.7198 -0.4871 0.5398 0.025 Uiso 1 1 calc R . .
H2B H 0.6290 -0.4597 0.5875 0.025 Uiso 1 1 calc R . .
C3 C 0.5406(2) -0.4033(2) 0.4531(2) 0.0258(7) Uani 1 1 d . . .
H3A H 0.5027 -0.4183 0.5043 0.031 Uiso 1 1 calc R . .
H3B H 0.5043 -0.4131 0.3969 0.031 Uiso 1 1 calc R . .
C4 C 0.5669(2) -0.30956(19) 0.45942(19) 0.0196(6) Uani 1 1 d . . .
H4A H 0.5995 -0.2934 0.4050 0.023 Uiso 1 1 calc R . .
H4B H 0.5116 -0.2741 0.4608 0.023 Uiso 1 1 calc R . .
C5 C 0.5762(2) -0.29481(19) 0.62761(19) 0.0196(6) Uani 1 1 d . . .
H5A H 0.5246 -0.2554 0.6243 0.029 Uiso 1 1 calc R . .
H5B H 0.6168 -0.2785 0.6782 0.029 Uiso 1 1 calc R . .
H5C H 0.5546 -0.3537 0.6364 0.029 Uiso 1 1 calc R . .
C6 C 0.66855(19) -0.20221(17) 0.53139(19) 0.0154(5) Uani 1 1 d . . .
H6A H 0.7087 -0.2043 0.4798 0.019 Uiso 1 1 calc R . .
H6B H 0.7069 -0.1904 0.5859 0.019 Uiso 1 1 calc R . .
C7 C 0.6032(2) -0.12726(17) 0.51715(17) 0.0145(6) Uani 1 1 d . . .
C8 C 0.4332(2) 0.00688(19) 0.83978(19) 0.0201(6) Uani 1 1 d . . .
H8A H 0.4032 -0.0196 0.7861 0.024 Uiso 1 1 calc R . .
H8B H 0.4783 -0.0344 0.8647 0.024 Uiso 1 1 calc R . .
C9 C 0.3635(2) 0.0251(2) 0.9094(2) 0.0260(7) Uani 1 1 d . . .
H9A H 0.3174 0.0652 0.8839 0.031 Uiso 1 1 calc R . .
H9B H 0.3327 -0.0291 0.9250 0.031 Uiso 1 1 calc R . .
C10 C 0.4450(2) 0.1413(2) 0.9676(2) 0.0241(7) Uani 1 1 d . . .
H10A H 0.4722 0.1668 1.0232 0.029 Uiso 1 1 calc R . .
H10B H 0.3979 0.1813 0.9438 0.029 Uiso 1 1 calc R . .
C11 C 0.5175(2) 0.1310(2) 0.89846(19) 0.0207(6) Uani 1 1 d . . .
H11A H 0.5423 0.1882 0.8840 0.025 Uiso 1 1 calc R . .
H11B H 0.5674 0.0955 0.9245 0.025 Uiso 1 1 calc R . .
C12 C 0.4171(2) 0.14850(19) 0.76132(19) 0.0207(6) Uani 1 1 d . . .
H12A H 0.4507 0.1985 0.7405 0.031 Uiso 1 1 calc R . .
H12B H 0.3695 0.1677 0.8007 0.031 Uiso 1 1 calc R . .
H12C H 0.3898 0.1180 0.7095 0.031 Uiso 1 1 calc R . .
C13 C 0.5609(2) 0.06933(19) 0.75615(18) 0.0167(6) Uani 1 1 d . . .
H13A H 0.5965 0.0227 0.7857 0.020 Uiso 1 1 calc R . .
H13B H 0.5998 0.1210 0.7548 0.020 Uiso 1 1 calc R . .
C14 C 0.53689(19) 0.04234(17) 0.65935(18) 0.0142(5) Uani 1 1 d . . .
C15 C 0.8017(2) 0.0881(3) 0.3216(2) 0.0361(9) Uani 1 1 d . . .
C16 C 0.5907(3) 0.3200(2) 0.1923(2) 0.0295(7) Uani 1 1 d . . .
C17 C 0.7707(3) 0.7927(2) 0.8781(2) 0.0347(8) Uani 1 1 d . . .
C18 C 0.8477(2) 0.9878(2) 0.6174(2) 0.0287(7) Uani 1 1 d . . .
Cu1 Cu 0.56907(3) 0.04522(2) 0.47366(2) 0.01210(13) Uani 1 1 d . . .
F1 F 0.84326(19) 0.1107(2) 0.24822(16) 0.0612(8) Uani 1 1 d . . .
F2 F 0.7610(2) 0.01282(16) 0.3077(2) 0.0582(7) Uani 1 1 d . . .
F3 F 0.86261(16) 0.0792(2) 0.38752(16) 0.0530(7) Uani 1 1 d . . .
F4 F 0.50516(14) 0.29349(15) 0.19315(15) 0.0396(5) Uani 1 1 d . . .
F5 F 0.60896(18) 0.36250(14) 0.26809(15) 0.0444(6) Uani 1 1 d . . .
F6 F 0.59927(18) 0.37320(14) 0.12337(15) 0.0451(6) Uani 1 1 d . . .
F7 F 0.75890(19) 0.71000(14) 0.89133(16) 0.0476(6) Uani 1 1 d . . .
F8 F 0.8071(2) 0.82733(17) 0.95188(14) 0.0611(8) Uani 1 1 d . . .
F9 F 0.69015(19) 0.82837(18) 0.86129(19) 0.0576(7) Uani 1 1 d . . .
F10 F 0.92861(16) 1.02012(17) 0.63856(17) 0.0472(6) Uani 1 1 d . . .
F11 F 0.80348(17) 1.04125(14) 0.56447(14) 0.0402(5) Uani 1 1 d . . .
F12 F 0.85861(16) 0.91380(14) 0.57430(14) 0.0378(5) Uani 1 1 d . . .
N1 N 0.62603(16) -0.28991(15) 0.54161(15) 0.0150(5) Uani 1 1 d . . .
N2 N 0.48053(16) 0.08897(15) 0.81264(15) 0.0149(5) Uani 1 1 d . . .
N3 N 0.65159(18) 0.17263(17) 0.26636(16) 0.0205(5) Uani 1 1 d . . .
N4 N 0.85132(19) 0.91137(17) 0.77873(17) 0.0229(6) Uani 1 1 d . . .
O1 O 0.61855(17) -0.45784(13) 0.45424(14) 0.0259(5) Uani 1 1 d . . .
O2 O 0.63967(14) -0.06063(12) 0.48755(13) 0.0161(4) Uani 1 1 d . . .
O3 O 0.40449(17) 0.06157(15) 0.98844(14) 0.0264(5) Uani 1 1 d . . .
O4 O 0.58706(14) 0.07237(13) 0.60167(13) 0.0169(4) Uani 1 1 d . . .
O5 O 0.67208(15) 0.13156(14) 0.42399(14) 0.0230(5) Uani 1 1 d . . .
O6 O 0.76852(17) 0.24656(17) 0.37002(15) 0.0326(6) Uani 1 1 d . . .
O7 O 0.62976(16) 0.18480(15) 0.10232(14) 0.0247(5) Uani 1 1 d . . .
O8 O 0.75468(16) 0.26691(15) 0.17317(14) 0.0260(5) Uani 1 1 d . . .
O9 O 0.93011(17) 0.77655(15) 0.81396(17) 0.0334(6) Uani 1 1 d . . .
O10 O 0.79985(16) 0.76762(14) 0.70846(15) 0.0245(5) Uani 1 1 d . . .
O11 O 0.70196(15) 0.93000(14) 0.69074(14) 0.0221(5) Uani 1 1 d . . .
O12 O 0.78169(17) 1.05296(14) 0.76141(15) 0.0275(5) Uani 1 1 d . . .
O13 O 0.52957(14) 0.00717(13) 0.35310(13) 0.0182(4) Uani 1 1 d . . .
O14 O 0.47787(14) 0.13706(12) 0.46404(13) 0.0173(4) Uani 1 1 d . . .
S1 S 0.71810(5) 0.17009(5) 0.35098(4) 0.01945(17) Uani 1 1 d . . .
S2 S 0.66726(5) 0.22892(5) 0.17968(4) 0.01909(17) Uani 1 1 d . . .
S3 S 0.84411(5) 0.81016(5) 0.78315(5) 0.02119(18) Uani 1 1 d . . .
S4 S 0.78514(5) 0.96971(4) 0.72009(5) 0.01876(17) Uani 1 1 d . . .
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'
N N 0.0311 0.0180 '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'
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'
H H 0.0000 0.0000 '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
C2 C1 N1 111.5(2) . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C1 110.9(2) . . ?
O1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
O1 C3 C4 111.3(3) . . ?
O1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
O1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 C3 112.7(2) . . ?
N1 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 116.0(2) . . ?
N1 C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
N1 C6 H6B 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
O14 C7 O2 127.4(3) 3_656 . ?
O14 C7 C6 119.0(2) 3_656 . ?
O2 C7 C6 113.6(2) . . ?
C9 C8 N2 111.0(2) . . ?
C9 C8 H8A 109.4 . . ?
N2 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
N2 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O3 C9 C8 111.0(3) . . ?
O3 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
O3 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O3 C10 C11 111.8(2) . . ?
O3 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
O3 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C10 111.8(3) . . ?
N2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 114.7(2) . . ?
N2 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
O4 C14 O13 127.7(3) . 3_656 ?
O4 C14 C13 115.0(2) . . ?
O13 C14 C13 117.4(2) 3_656 . ?
F3 C15 F1 108.5(3) . . ?
F3 C15 F2 108.6(3) . . ?
F1 C15 F2 109.1(3) . . ?
F3 C15 S1 110.2(3) . . ?
F1 C15 S1 110.5(3) . . ?
F2 C15 S1 109.9(3) . . ?
F5 C16 F6 108.9(3) . . ?
F5 C16 F4 108.1(3) . . ?
F6 C16 F4 108.6(3) . . ?
F5 C16 S2 111.4(3) . . ?
F6 C16 S2 109.0(2) . . ?
F4 C16 S2 110.8(2) . . ?
F7 C17 F8 109.1(3) . . ?
F7 C17 F9 108.2(4) . . ?
F8 C17 F9 108.8(3) . . ?
F7 C17 S3 110.2(2) . . ?
F8 C17 S3 110.1(3) . . ?
F9 C17 S3 110.3(2) . . ?
F11 C18 F10 109.3(3) . . ?
F11 C18 F12 109.1(3) . . ?
F10 C18 F12 108.5(3) . . ?
F11 C18 S4 110.0(2) . . ?
F10 C18 S4 109.9(2) . . ?
F12 C18 S4 110.1(2) . . ?
O2 Cu1 O13 89.03(9) . . ?
O2 Cu1 O4 91.47(8) . . ?
O13 Cu1 O4 168.84(8) . . ?
O2 Cu1 O14 168.82(8) . . ?
O13 Cu1 O14 88.37(9) . . ?
O4 Cu1 O14 89.01(9) . . ?
O2 Cu1 O5 100.09(8) . . ?
O13 Cu1 O5 93.69(8) . . ?
O4 Cu1 O5 97.20(8) . . ?
O14 Cu1 O5 90.92(8) . . ?
O2 Cu1 Cu1 86.43(6) . 3_656 ?
O13 Cu1 Cu1 84.38(6) . 3_656 ?
O4 Cu1 Cu1 84.52(6) . 3_656 ?
O14 Cu1 Cu1 82.50(6) . 3_656 ?
O5 Cu1 Cu1 173.18(7) . 3_656 ?
C5 N1 C4 113.0(2) . . ?
C5 N1 C6 110.6(2) . . ?
C4 N1 C6 109.4(2) . . ?
C5 N1 C1 108.7(2) . . ?
C4 N1 C1 108.1(2) . . ?
C6 N1 C1 106.8(2) . . ?
C12 N2 C13 109.3(2) . . ?
C12 N2 C8 111.5(2) . . ?
C13 N2 C8 111.0(2) . . ?
C12 N2 C11 111.1(2) . . ?
C13 N2 C11 106.7(2) . . ?
C8 N2 C11 107.1(2) . . ?
S1 N3 S2 124.10(17) . . ?
S4 N4 S3 123.73(18) . . ?
C2 O1 C3 109.2(2) . . ?
C7 O2 Cu1 119.71(18) . . ?
C10 O3 C9 109.8(2) . . ?
C14 O4 Cu1 121.70(19) . . ?
S1 O5 Cu1 150.61(14) . . ?
C14 O13 Cu1 121.69(17) 3_656 . ?
C7 O14 Cu1 123.86(18) 3_656 . ?
O6 S1 O5 117.22(13) . . ?
O6 S1 N3 116.53(14) . . ?
O5 S1 N3 108.41(13) . . ?
O6 S1 C15 105.79(18) . . ?
O5 S1 C15 103.49(15) . . ?
N3 S1 C15 103.58(16) . . ?
O8 S2 O7 117.90(13) . . ?
O8 S2 N3 116.37(14) . . ?
O7 S2 N3 109.00(14) . . ?
O8 S2 C16 104.72(16) . . ?
O7 S2 C16 103.27(16) . . ?
N3 S2 C16 103.53(14) . . ?
O10 S3 O9 117.07(14) . . ?
O10 S3 N4 117.26(14) . . ?
O9 S3 N4 108.38(15) . . ?
O10 S3 C17 105.19(17) . . ?
O9 S3 C17 104.17(17) . . ?
N4 S3 C17 102.85(15) . . ?
O11 S4 O12 118.40(14) . . ?
O11 S4 N4 115.57(14) . . ?
O12 S4 N4 108.26(14) . . ?
O11 S4 C18 105.50(15) . . ?
O12 S4 C18 104.21(15) . . ?
N4 S4 C18 103.05(16) . . ?
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
C1 C2 1.518(4) . ?
C1 N1 1.527(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.421(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.434(4) . ?
C3 C4 1.512(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.509(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.504(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.513(3) . ?
C6 C7 1.526(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O14 1.253(4) 3_656 ?
C7 O2 1.256(3) . ?
C8 C9 1.518(4) . ?
C8 N2 1.519(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O3 1.422(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.418(4) . ?
C10 C11 1.524(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.519(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.507(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.514(3) . ?
C13 C14 1.530(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O4 1.248(3) . ?
C14 O13 1.259(4) 3_656 ?
C15 F3 1.315(4) . ?
C15 F1 1.322(4) . ?
C15 F2 1.330(5) . ?
C15 S1 1.843(4) . ?
C16 F5 1.327(4) . ?
C16 F6 1.328(4) . ?
C16 F4 1.334(4) . ?
C16 S2 1.830(3) . ?
C17 F7 1.314(4) . ?
C17 F8 1.321(5) . ?
C17 F9 1.331(5) . ?
C17 S3 1.836(4) . ?
C18 F11 1.306(4) . ?
C18 F10 1.328(4) . ?
C18 F12 1.331(4) . ?
C18 S4 1.839(3) . ?
Cu1 O2 1.958(2) . ?
Cu1 O13 1.959(2) . ?
Cu1 O4 1.9607(19) . ?
Cu1 O14 1.968(2) . ?
Cu1 O5 2.183(2) . ?
Cu1 Cu1 2.6281(8) 3_656 ?
N3 S1 1.571(3) . ?
N3 S2 1.584(2) . ?
N4 S4 1.576(3) . ?
N4 S3 1.579(3) . ?
O5 S1 1.436(2) . ?
O6 S1 1.428(2) . ?
O7 S2 1.435(2) . ?
O8 S2 1.431(2) . ?
O9 S3 1.437(2) . ?
O10 S3 1.432(2) . ?
O11 S4 1.433(2) . ?
O12 S4 1.435(2) . ?
O13 C14 1.259(4) 3_656 ?
O14 C7 1.253(4) 3_656 ?
