#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:10:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179470 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/67/4336734.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_4336734
loop_
_publ_author_name
'Erica C.M. Ording-Wenker'
'Maxime A. Siegler'
'Martin Lutz'
'Elisabeth Bouwman'
_publ_section_title
;
 CuI Thiolate Reactivity with Dioxygen: The Formation of CuII Sulfinate
 and CuII Sulfonate Species via a CuII Thiolate Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13113
_journal_page_last               13122
_journal_paper_doi               10.1021/ic402001t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C32 H36 Cu2 F6 N6 O10 S4'
_chemical_formula_sum            'C32 H36 Cu2 F6 N6 O10 S4'
_chemical_formula_weight         1033.99
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.346(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3137(3)
_cell_length_b                   12.4946(4)
_cell_length_c                   16.8065(5)
_cell_measurement_reflns_used    5417
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.03
_cell_volume                     1923.99(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 15.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13441
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       lath
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+4.7740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                2833
_reflns_number_total             3378
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic402001t_si_001_3.cif
_cod_data_source_block           4b
_cod_original_cell_volume        1923.99(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4336734
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 0.53767(6) 0.06610(4) 0.09211(3) 0.0330(2) Uani 1 1 d D . .
S1 S 0.33972(14) 0.16634(9) -0.09908(7) 0.0380(3) Uani 1 1 d . . .
C1 C 0.3621(6) 0.2601(4) 0.0517(3) 0.0459(13) Uani 1 1 d . . .
H1A H 0.3295 0.3300 0.0699 0.055 Uiso 1 1 calc R . .
H1B H 0.2767 0.2116 0.0436 0.055 Uiso 1 1 calc R . .
C2 C 0.4088(6) 0.2762(4) -0.0287(3) 0.0466(13) Uani 1 1 d . . .
H2 H 0.5178 0.2785 -0.0208 0.056 Uiso 1 1 calc R . .
C3 C 0.3455(8) 0.3803(5) -0.0697(4) 0.0590(16) Uani 1 1 d . . .
H3A H 0.2389 0.3793 -0.0755 0.088 Uiso 1 1 calc R . .
H3B H 0.3726 0.3863 -0.1232 0.088 Uiso 1 1 calc R . .
H3C H 0.3846 0.4418 -0.0365 0.088 Uiso 1 1 calc R . .
C12 C 0.7289(6) 0.2421(4) 0.0995(3) 0.0440(12) Uani 1 1 d . . .
C13 C 0.8494(7) 0.3039(5) 0.0932(4) 0.0607(17) Uani 1 1 d . . .
H13 H 0.8572 0.3753 0.1129 0.073 Uiso 1 1 calc R . .
C14 C 0.9579(6) 0.2600(5) 0.0577(5) 0.0624(17) Uani 1 1 d . . .
H14 H 1.0391 0.3025 0.0504 0.075 Uiso 1 1 calc R . .
C15 C 0.9496(6) 0.1554(5) 0.0330(4) 0.0510(14) Uani 1 1 d . . .
H15 H 1.0249 0.1240 0.0094 0.061 Uiso 1 1 calc R . .
C16 C 0.8286(5) 0.0970(4) 0.0433(3) 0.0415(12) Uani 1 1 d . . .
H16 H 0.8230 0.0238 0.0278 0.050 Uiso 1 1 calc R . .
C17 C 0.6074(6) 0.2827(4) 0.1387(4) 0.0456(13) Uani 1 1 d . . .
H17A H 0.6397 0.2833 0.1982 0.055 Uiso 1 1 calc R . .
H17B H 0.5837 0.3571 0.1209 0.055 Uiso 1 1 calc R . .
C22 C 0.3119(6) 0.1035(5) 0.1812(3) 0.0459(13) Uani 1 1 d . . .
C23 C 0.1874(7) 0.0906(5) 0.2141(3) 0.0555(15) Uani 1 1 d . . .
H23 H 0.1500 0.1486 0.2408 0.067 Uiso 1 1 calc R . .
C24 C 0.1180(7) -0.0070(6) 0.2078(3) 0.0597(16) Uani 1 1 d . . .
H24 H 0.0303 -0.0165 0.2284 0.072 Uiso 1 1 calc R . .
C25 C 0.1763(7) -0.0899(5) 0.1716(3) 0.0546(15) Uani 1 1 d . . .
H25 H 0.1312 -0.1584 0.1679 0.065 Uiso 1 1 calc R . .
C26 C 0.3016(6) -0.0731(4) 0.1404(3) 0.0469(13) Uani 1 1 d . . .
H26 H 0.3429 -0.1313 0.1159 0.056 Uiso 1 1 calc R . .
C27 C 0.4011(7) 0.2030(5) 0.1894(3) 0.0525(14) Uani 1 1 d . . .
H27A H 0.4753 0.1996 0.2395 0.063 Uiso 1 1 calc R . .
H27B H 0.3377 0.2656 0.1932 0.063 Uiso 1 1 calc R . .
N1 N 0.4750(5) 0.2154(3) 0.1180(2) 0.0391(10) Uani 1 1 d . . .
N11 N 0.7188(4) 0.1395(3) 0.0742(2) 0.0364(9) Uani 1 1 d . . .
N21 N 0.3670(5) 0.0225(4) 0.1435(2) 0.0418(10) Uani 1 1 d . . .
O1 O 0.4216(4) 0.0737(2) -0.04830(19) 0.0341(7) Uani 1 1 d . . .
O2 O 0.1840(4) 0.1606(3) -0.0965(3) 0.0586(11) Uani 1 1 d . . .
S2 S 0.7250(2) 0.00165(16) 0.30166(11) 0.0369(7) Uani 0.638(5) 1 d PDU A 1
O3 O 0.7152(11) 0.0720(12) 0.2304(5) 0.050(2) Uani 0.638(5) 1 d PDU A 1
O4 O 0.5842(12) -0.0238(11) 0.3185(6) 0.046(2) Uani 0.638(5) 1 d PDU A 1
O5 O 0.8255(9) -0.0848(7) 0.3068(6) 0.046(2) Uani 0.638(5) 1 d PDU A 1
C28 C 0.8076(10) 0.0887(7) 0.3812(6) 0.055(2) Uani 0.638(5) 1 d PDU A 1
F1 F 0.9364(10) 0.1257(7) 0.3727(7) 0.070(3) Uani 0.638(5) 1 d PDU A 1
F2 F 0.8271(15) 0.0394(9) 0.4533(5) 0.085(3) Uani 0.638(5) 1 d PDU A 1
F3 F 0.7231(9) 0.1727(5) 0.3889(5) 0.0695(19) Uani 0.638(5) 1 d PDU A 1
S2' S 0.6719(4) 0.0680(3) 0.3208(3) 0.0502(13) Uani 0.362(5) 1 d PDU A 2
O3' O 0.682(2) 0.057(2) 0.2356(7) 0.072(5) Uani 0.362(5) 1 d PDU A 2
O4' O 0.584(3) -0.016(2) 0.3435(14) 0.070(5) Uani 0.362(5) 1 d PDU A 2
O5' O 0.6532(16) 0.1715(11) 0.3521(9) 0.063(4) Uani 0.362(5) 1 d PDU A 2
C28' C 0.8519(15) 0.0259(12) 0.3612(9) 0.058(3) Uani 0.362(5) 1 d PDU A 2
F1' F 0.9534(19) 0.0963(14) 0.3534(14) 0.081(5) Uani 0.362(5) 1 d PDU A 2
F2' F 0.863(2) 0.0097(16) 0.4424(8) 0.074(4) Uani 0.362(5) 1 d PDU A 2
F3' F 0.8850(15) -0.0656(11) 0.3299(9) 0.062(4) Uani 0.362(5) 1 d PDU A 2
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'
F F 0.0171 0.0103 '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'
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
O1 Cu1 N11 97.31(15) 3_655 .
O1 Cu1 N21 98.11(16) 3_655 .
N11 Cu1 N21 160.83(16) . .
O1 Cu1 N1 170.01(15) 3_655 .
N11 Cu1 N1 83.85(16) . .
N21 Cu1 N1 82.93(18) . .
O1 Cu1 O1 75.56(13) 3_655 .
N11 Cu1 O1 94.43(14) . .
N21 Cu1 O1 100.39(14) . .
N1 Cu1 O1 94.47(14) . .
O2 S1 O1 109.8(2) . .
O2 S1 C2 104.5(3) . .
O1 S1 C2 97.0(2) . .
N1 C1 C2 116.2(4) . .
N1 C1 H1A 108.2 . .
C2 C1 H1A 108.2 . .
N1 C1 H1B 108.2 . .
C2 C1 H1B 108.2 . .
H1A C1 H1B 107.4 . .
C1 C2 C3 111.4(4) . .
C1 C2 S1 110.5(4) . .
C3 C2 S1 106.2(4) . .
C1 C2 H2 109.5 . .
C3 C2 H2 109.5 . .
S1 C2 H2 109.5 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N11 C12 C13 121.3(5) . .
N11 C12 C17 116.4(5) . .
C13 C12 C17 122.2(5) . .
C14 C13 C12 118.7(5) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C15 C14 C13 120.4(6) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 118.0(5) . .
C14 C15 H15 121.0 . .
C16 C15 H15 121.0 . .
N11 C16 C15 122.6(5) . .
N11 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
N1 C17 C12 111.5(4) . .
N1 C17 H17A 109.3 . .
C12 C17 H17A 109.3 . .
N1 C17 H17B 109.3 . .
C12 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
N21 C22 C23 121.4(5) . .
N21 C22 C27 114.7(5) . .
C23 C22 C27 123.8(5) . .
C24 C23 C22 119.3(6) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C25 C24 C23 119.3(6) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 119.1(6) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
N21 C26 C25 122.1(5) . .
N21 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
C22 C27 N1 110.1(4) . .
C22 C27 H27A 109.6 . .
N1 C27 H27A 109.6 . .
C22 C27 H27B 109.6 . .
N1 C27 H27B 109.6 . .
H27A C27 H27B 108.2 . .
C17 N1 C27 110.7(4) . .
C17 N1 C1 114.0(4) . .
C27 N1 C1 105.9(4) . .
C17 N1 Cu1 108.2(3) . .
C27 N1 Cu1 105.6(3) . .
C1 N1 Cu1 112.1(3) . .
C16 N11 C12 119.0(4) . .
C16 N11 Cu1 127.2(3) . .
C12 N11 Cu1 113.8(3) . .
C26 N21 C22 118.8(5) . .
C26 N21 Cu1 127.8(4) . .
C22 N21 Cu1 113.3(4) . .
S1 O1 Cu1 124.53(19) . 3_655
S1 O1 Cu1 130.93(17) . .
Cu1 O1 Cu1 104.44(13) 3_655 .
O5 S2 O4 115.9(7) . .
O5 S2 O3 116.5(7) . .
O4 S2 O3 111.7(7) . .
O5 S2 C28 103.1(5) . .
O4 S2 C28 106.0(5) . .
O3 S2 C28 101.6(6) . .
F1 C28 F3 107.4(8) . .
F1 C28 F2 106.3(10) . .
F3 C28 F2 105.1(9) . .
F1 C28 S2 114.2(7) . .
F3 C28 S2 111.7(7) . .
F2 C28 S2 111.5(8) . .
O5' S2' O4' 117.2(14) . .
O5' S2' O3' 118.9(13) . .
O4' S2' O3' 109.8(13) . .
O5' S2' C28' 107.4(8) . .
O4' S2' C28' 103.1(13) . .
O3' S2' C28' 97.1(10) . .
F1' C28' F3' 108.5(14) . .
F1' C28' F2' 105.8(16) . .
F3' C28' F2' 106.8(14) . .
F1' C28' S2' 114.3(14) . .
F3' C28' S2' 112.2(11) . .
F2' C28' S2' 108.8(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.959(3) 3_655
Cu1 N11 1.990(4) .
Cu1 N21 2.016(4) .
Cu1 N1 2.025(4) .
Cu1 O1 2.415(3) .
S1 O2 1.461(4) .
S1 O1 1.555(3) .
S1 C2 1.851(5) .
C1 N1 1.496(7) .
C1 C2 1.506(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.539(8) .
C2 H2 1.0000 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C12 N11 1.348(6) .
C12 C13 1.382(8) .
C12 C17 1.497(8) .
C13 C14 1.376(9) .
C13 H13 0.9500 .
C14 C15 1.370(8) .
C14 H14 0.9500 .
C15 C16 1.379(8) .
C15 H15 0.9500 .
C16 N11 1.337(6) .
C16 H16 0.9500 .
C17 N1 1.482(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C22 N21 1.344(7) .
C22 C23 1.380(8) .
C22 C27 1.488(8) .
C23 C24 1.376(9) .
C23 H23 0.9500 .
C24 C25 1.363(9) .
C24 H24 0.9500 .
C25 C26 1.379(8) .
C25 H25 0.9500 .
C26 N21 1.338(7) .
C26 H26 0.9500 .
C27 N1 1.494(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
O1 Cu1 1.959(3) 3_655
S2 O5 1.422(8) .
S2 O4 1.426(9) .
S2 O3 1.475(8) .
S2 C28 1.787(9) .
C28 F1 1.318(11) .
C28 F3 1.332(10) .
C28 F2 1.342(11) .
S2' O5' 1.419(13) .
S2' O4' 1.422(15) .
S2' O3' 1.458(14) .
S2' C28' 1.772(13) .
C28' F1' 1.315(15) .
C28' F3' 1.318(16) .
C28' F2' 1.366(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_4
N1 C1 C2 C3 -141.1(5) . .
N1 C1 C2 S1 101.0(5) . .
O2 S1 C2 C1 51.1(4) . .
O1 S1 C2 C1 -61.5(4) . .
O2 S1 C2 C3 -69.9(4) . .
O1 S1 C2 C3 177.4(4) . .
N11 C12 C13 C14 2.3(10) . .
C17 C12 C13 C14 178.7(6) . .
C12 C13 C14 C15 -3.2(11) . .
C13 C14 C15 C16 1.2(10) . .
C14 C15 C16 N11 1.9(9) . .
N11 C12 C17 N1 -19.4(7) . .
C13 C12 C17 N1 164.0(6) . .
N21 C22 C23 C24 -0.3(9) . .
C27 C22 C23 C24 -175.7(6) . .
C22 C23 C24 C25 2.2(9) . .
C23 C24 C25 C26 -1.6(9) . .
C24 C25 C26 N21 -0.9(9) . .
N21 C22 C27 N1 33.3(7) . .
C23 C22 C27 N1 -151.1(5) . .
C12 C17 N1 C27 141.6(5) . .
C12 C17 N1 C1 -99.1(5) . .
C12 C17 N1 Cu1 26.3(5) . .
C22 C27 N1 C17 -155.9(5) . .
C22 C27 N1 C1 80.0(5) . .
C22 C27 N1 Cu1 -39.0(5) . .
C2 C1 N1 C17 60.3(6) . .
C2 C1 N1 C27 -177.8(4) . .
C2 C1 N1 Cu1 -63.1(5) . .
N11 Cu1 N1 C17 -20.4(3) . .
N21 Cu1 N1 C17 145.6(4) . .
O1 Cu1 N1 C17 -114.4(3) . .
N11 Cu1 N1 C27 -139.0(3) . .
N21 Cu1 N1 C27 27.1(3) . .
O1 Cu1 N1 C27 127.0(3) . .
N11 Cu1 N1 C1 106.2(3) . .
N21 Cu1 N1 C1 -87.8(3) . .
O1 Cu1 N1 C1 12.2(3) . .
C15 C16 N11 C12 -2.8(8) . .
C15 C16 N11 Cu1 179.7(4) . .
C13 C12 N11 C16 0.7(8) . .
C17 C12 N11 C16 -175.9(5) . .
C13 C12 N11 Cu1 178.6(5) . .
C17 C12 N11 Cu1 1.9(6) . .
O1 Cu1 N11 C16 -1.6(4) 3_655 .
N21 Cu1 N11 C16 141.8(5) . .
N1 Cu1 N11 C16 -171.6(4) . .
O1 Cu1 N11 C16 -77.5(4) . .
O1 Cu1 N11 C12 -179.2(4) 3_655 .
N21 Cu1 N11 C12 -35.8(7) . .
N1 Cu1 N11 C12 10.8(4) . .
O1 Cu1 N11 C12 104.8(4) . .
C25 C26 N21 C22 2.7(8) . .
C25 C26 N21 Cu1 -173.4(4) . .
C23 C22 N21 C26 -2.1(8) . .
C27 C22 N21 C26 173.6(5) . .
C23 C22 N21 Cu1 174.6(4) . .
C27 C22 N21 Cu1 -9.6(6) . .
O1 Cu1 N21 C26 -4.3(5) 3_655 .
N11 Cu1 N21 C26 -147.6(5) . .
N1 Cu1 N21 C26 165.7(5) . .
O1 Cu1 N21 C26 72.4(5) . .
O1 Cu1 N21 C22 179.3(4) 3_655 .
N11 Cu1 N21 C22 36.1(7) . .
N1 Cu1 N21 C22 -10.7(4) . .
O1 Cu1 N21 C22 -104.0(4) . .
O2 S1 O1 Cu1 92.6(3) . 3_655
C2 S1 O1 Cu1 -159.1(3) . 3_655
O2 S1 O1 Cu1 -91.6(3) . .
C2 S1 O1 Cu1 16.6(3) . .
O1 Cu1 O1 S1 -176.4(4) 3_655 .
N11 Cu1 O1 S1 -79.9(3) . .
N21 Cu1 O1 S1 87.8(3) . .
N1 Cu1 O1 S1 4.2(3) . .
O1 Cu1 O1 Cu1 0.0 3_655 3_655
N11 Cu1 O1 Cu1 96.42(16) . 3_655
N21 Cu1 O1 Cu1 -95.79(18) . 3_655
N1 Cu1 O1 Cu1 -179.41(17) . 3_655
O5 S2 C28 F1 61.7(9) . .
O4 S2 C28 F1 -176.1(9) . .
O3 S2 C28 F1 -59.3(10) . .
O5 S2 C28 F3 -176.2(7) . .
O4 S2 C28 F3 -54.0(9) . .
O3 S2 C28 F3 62.8(9) . .
O5 S2 C28 F2 -58.9(9) . .
O4 S2 C28 F2 63.3(10) . .
O3 S2 C28 F2 -179.9(9) . .
O5' S2' C28' F1' -50.1(15) . .
O4' S2' C28' F1' -174.6(16) . .
O3' S2' C28' F1' 73.1(17) . .
O5' S2' C28' F3' -174.2(12) . .
O4' S2' C28' F3' 61.4(16) . .
O3' S2' C28' F3' -50.9(16) . .
O5' S2' C28' F2' 67.9(15) . .
O4' S2' C28' F2' -56.5(17) . .
O3' S2' C28' F2' -168.8(16) . .
