#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051691.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_7051691
loop_
_publ_author_name
'Giraud, Marion'
'Léaustic, Anne'
'Guillot, Régis'
'Yu, Pei'
'Dorlet, Pierre'
'Métivier, Rémi'
'Nakatani, Keitaro'
_publ_section_title
;
 Photo-controlled release and uptake of Cu(hfac)2 in solution for a
 binuclear copper complex with a photochromic dithiazolylethene
 bridging ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1380
_journal_paper_doi               10.1039/b901201j
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C24 H9 Cu F19 N2 O4 S'
_chemical_formula_sum            'C24 H9 Cu F19 N2 O4 S'
_chemical_formula_weight         845.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.0200(10)
_cell_angle_beta                 100.3160(10)
_cell_angle_gamma                104.6300(10)
_cell_formula_units_Z            4
_cell_length_a                   14.4416(4)
_cell_length_b                   15.5291(4)
_cell_length_c                   15.5304(3)
_cell_measurement_reflns_used    9029
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3099.57(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21991
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         14111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1210P)²+1.9391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                8320
_reflns_number_total             14111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901201j.txt
_cod_data_source_block           (hfac)2Cu-2
_cod_original_cell_volume        3099.57(13)
_cod_original_formula_sum        'C24 H9 Cu F19 N2 O4 S '
_cod_database_code               7051691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C10 C 0.2177(4) 0.3965(4) 0.1599(4) 0.0764(13) Uani 1 1 d . . .
C11 C 0.1598(5) 0.3437(6) 0.0742(5) 0.108(2) Uani 1 1 d . . .
C12 C 0.0752(7) 0.3742(8) 0.0434(7) 0.147(3) Uani 1 1 d . . .
C13 C 0.0924(7) 0.4665(7) 0.1206(7) 0.133(3) Uani 1 1 d . . .
C14 C 0.1786(5) 0.4741(5) 0.2011(6) 0.1015(19) Uani 1 1 d . . .
C20 C 0.0213(6) 0.1892(7) 0.5416(6) 0.116(2) Uani 1 1 d . . .
C24 C 0.1687(9) 0.5283(7) 0.5792(13) 0.182(6) Uani 1 1 d . . .
F1 F 0.1700(4) 0.2668(4) 0.0195(3) 0.1488(17) Uani 1 1 d . . .
F2 F 0.0746(6) 0.3873(6) -0.0392(4) 0.231(3) Uani 1 1 d . . .
F3 F -0.0104(4) 0.3110(5) 0.0285(6) 0.228(4) Uani 1 1 d . . .
F4 F 0.1234(6) 0.5403(5) 0.0916(5) 0.212(3) Uani 1 1 d . . .
F5 F 0.0156(5) 0.4746(6) 0.1454(5) 0.230(4) Uani 1 1 d . . .
F6 F 0.1449(4) 0.4666(4) 0.2744(4) 0.1488(17) Uani 1 1 d . . .
F7 F 0.2465(3) 0.5596(3) 0.2355(4) 0.1458(17) Uani 1 1 d . . .
F8 F -0.1263(4) 0.1640(4) 0.1521(5) 0.203(3) Uani 1 1 d . . .
F9 F -0.0791(4) 0.3080(4) 0.2338(4) 0.173(2) Uani 1 1 d . . .
F10 F -0.1131(4) 0.2037(8) 0.2922(7) 0.249(4) Uani 1 1 d . . .
F11 F 0.1221(4) 0.0377(4) 0.0640(3) 0.168(2) Uani 1 1 d . . .
F12 F 0.2671(3) 0.0812(4) 0.1539(3) 0.1418(17) Uani 1 1 d . . .
F13 F 0.1534(4) -0.0112(3) 0.1780(3) 0.1378(15) Uani 1 1 d . . .
F14 F -0.0620(4) 0.1653(6) 0.4825(6) 0.244(4) Uani 1 1 d . . .
F15 F 0.0424(5) 0.1136(4) 0.5409(5) 0.182(2) Uani 1 1 d . . .
F16 F 0.0091(5) 0.2243(5) 0.6237(5) 0.190(3) Uani 1 1 d . . .
F17 F 0.2511(6) 0.5807(5) 0.6384(7) 0.254(5) Uani 1 1 d . . .
F18 F 0.0977(6) 0.5382(4) 0.6130(8) 0.311(7) Uani 1 1 d . . .
F19 F 0.1647(9) 0.5715(6) 0.5149(9) 0.275(6) Uani 1 1 d . . .
F21 F 0.5938(5) 1.3318(5) 1.0352(4) 0.181(2) Uani 1 1 d . . .
F22 F 0.7394(8) 1.4121(6) 1.0442(5) 0.300(6) Uani 1 1 d . . .
F23 F 0.7979(8) 1.2894(12) 1.0494(5) 0.386(10) Uani 1 1 d . . .
F24 F 0.6583(12) 1.2014(9) 1.0471(8) 0.349(8) Uani 1 1 d . . .
F25 F 0.7808(4) 1.1747(5) 0.8984(4) 0.174(2) Uani 1 1 d . . .
F26 F 0.6331(5) 1.0972(4) 0.8806(5) 0.192(3) Uani 1 1 d . . .
F27 F 0.3526(9) 1.0338(4) 1.0026(5) 0.275(5) Uani 1 1 d . . .
F28 F 0.3178(10) 1.1388(8) 0.9825(5) 0.287(6) Uani 1 1 d . . .
F29 F 0.4444(8) 1.1499(11) 1.0269(4) 0.329(8) Uani 1 1 d . . .
F30 F 0.3422(4) 0.7819(2) 0.7483(3) 0.1372(17) Uani 1 1 d . . .
F31 F 0.3262(7) 0.7910(3) 0.6156(3) 0.222(4) Uani 1 1 d . . .
F32 F 0.4671(6) 0.8308(4) 0.7026(6) 0.201(3) Uani 1 1 d . . .
F33 F 0.3576(6) 1.4125(3) 0.7448(4) 0.200(3) Uani 1 1 d . . .
F34 F 0.2613(6) 1.4069(3) 0.8263(6) 0.223(4) Uani 1 1 d . . .
F35 F 0.4016(6) 1.4131(3) 0.8766(4) 0.187(3) Uani 1 1 d . . .
F36 F 0.0283(4) 1.1314(5) 0.7815(6) 0.219(3) Uani 1 1 d . . .
F37 F 0.0226(4) 1.0013(5) 0.6965(4) 0.204(3) Uani 1 1 d . . .
F38 F 0.0970(4) 1.0512(5) 0.8347(4) 0.183(3) Uani 1 1 d . . .
C1 C 0.3948(4) 0.3255(4) 0.5386(3) 0.0763(13) Uani 1 1 d . . .
H1 H 0.3451 0.3031 0.5649 0.092 Uiso 1 1 calc R . .
C2 C 0.4938(5) 0.3512(4) 0.5872(4) 0.0870(15) Uani 1 1 d . . .
H2 H 0.5104 0.3472 0.6462 0.104 Uiso 1 1 calc R . .
C3 C 0.5667(4) 0.3822(4) 0.5483(4) 0.0851(15) Uani 1 1 d . . .
H3 H 0.6332 0.3979 0.5800 0.102 Uiso 1 1 calc R . .
C4 C 0.5419(4) 0.3905(4) 0.4619(4) 0.0780(13) Uani 1 1 d . . .
H4 H 0.5910 0.4126 0.4348 0.094 Uiso 1 1 calc R . .
C5 C 0.4420(3) 0.3650(3) 0.4160(3) 0.0624(10) Uani 1 1 d . . .
C6 C 0.4090(3) 0.3746(3) 0.3248(3) 0.0628(10) Uani 1 1 d . . .
C7 C 0.3886(4) 0.3868(4) 0.1708(4) 0.0758(13) Uani 1 1 d . . .
C8 C 0.3100(4) 0.3874(3) 0.2087(3) 0.0683(11) Uani 1 1 d . . .
C9 C 0.4006(5) 0.3949(5) 0.0810(4) 0.0968(17) Uani 1 1 d . . .
H9A H 0.3702 0.3336 0.0321 0.145 Uiso 1 1 calc R . .
H9B H 0.4701 0.4177 0.0851 0.145 Uiso 1 1 calc R . .
H9C H 0.3692 0.4387 0.0671 0.145 Uiso 1 1 calc R . .
C15 C -0.0723(5) 0.2263(6) 0.2303(8) 0.124(3) Uani 1 1 d . . .
C16 C 0.0363(4) 0.2274(4) 0.2518(5) 0.0855(15) Uani 1 1 d . . .
C17 C 0.0640(4) 0.1601(4) 0.1927(4) 0.0805(13) Uani 1 1 d . . .
H17 H 0.0205 0.1224 0.1339 0.097 Uiso 1 1 calc R . .
C18 C 0.1530(4) 0.1466(3) 0.2171(3) 0.0676(11) Uani 1 1 d . . .
C19 C 0.1746(5) 0.0644(5) 0.1508(4) 0.0972(18) Uani 1 1 d . . .
C21 C 0.1007(4) 0.2621(5) 0.5191(4) 0.0916(16) Uani 1 1 d . . .
C22 C 0.1023(5) 0.3553(5) 0.5485(5) 0.115(2) Uani 1 1 d . . .
H22 H 0.0574 0.3706 0.5815 0.138 Uiso 1 1 calc R . .
C23 C 0.1673(5) 0.4288(4) 0.5317(6) 0.114(2) Uani 1 1 d . . .
Cu1 Cu 0.22571(4) 0.30685(4) 0.38930(4) 0.06794(19) Uani 1 1 d . . .
N1 N 0.3700(3) 0.3325(2) 0.4536(3) 0.0633(9) Uani 1 1 d . . .
N2 N 0.3212(3) 0.3807(3) 0.2958(3) 0.0637(9) Uani 1 1 d . . .
O1 O 0.0894(3) 0.2905(3) 0.3276(3) 0.0902(10) Uani 1 1 d . . .
O2 O 0.2222(2) 0.1912(2) 0.2908(2) 0.0673(7) Uani 1 1 d . . .
O3 O 0.1561(3) 0.2279(3) 0.4787(3) 0.0911(10) Uani 1 1 d . . .
O4 O 0.2292(3) 0.4230(2) 0.4851(3) 0.0953(12) Uani 1 1 d . . .
S1 S 0.48112(10) 0.37591(10) 0.24887(11) 0.0801(4) Uani 1 1 d . . .
C25 C 0.2655(4) 1.0563(4) 0.5079(4) 0.0794(13) Uani 1 1 d . . .
H25 H 0.2104 1.0462 0.5313 0.095 Uiso 1 1 calc R . .
C26 C 0.2507(5) 1.0397(5) 0.4129(4) 0.0980(18) Uani 1 1 d . . .
H26 H 0.1867 1.0186 0.3733 0.118 Uiso 1 1 calc R . .
C27 C 0.3318(6) 1.0551(5) 0.3786(4) 0.106(2) Uani 1 1 d . . .
H27 H 0.3238 1.0457 0.3154 0.128 Uiso 1 1 calc R . .
C28 C 0.4246(5) 1.0843(4) 0.4383(4) 0.0890(16) Uani 1 1 d . . .
H28 H 0.4803 1.0931 0.4155 0.107 Uiso 1 1 calc R . .
C29 C 0.4358(4) 1.1010(3) 0.5324(3) 0.0680(11) Uani 1 1 d . . .
C30 C 0.5314(3) 1.1388(3) 0.6011(3) 0.0650(11) Uani 1 1 d . . .
C31 C 0.7060(4) 1.2033(4) 0.6928(4) 0.0871(15) Uani 1 1 d . . .
C32 C 0.6370(3) 1.1996(3) 0.7427(3) 0.0670(11) Uani 1 1 d . . .
C33 C 0.8184(4) 1.2383(6) 0.7254(6) 0.123(2) Uani 1 1 d . . .
H33A H 0.8404 1.2874 0.7861 0.184 Uiso 1 1 calc R . .
H33B H 0.8446 1.2634 0.6819 0.184 Uiso 1 1 calc R . .
H33C H 0.8417 1.1864 0.7288 0.184 Uiso 1 1 calc R . .
C34 C 0.6580(4) 1.2338(4) 0.8451(4) 0.0752(12) Uani 1 1 d . . .
C35 C 0.6410(5) 1.3101(4) 0.8961(4) 0.0956(17) Uani 1 1 d . . .
C36 C 0.6664(7) 1.3289(7) 0.9987(6) 0.138(3) Uani 1 1 d . . .
C37 C 0.7036(7) 1.2485(9) 1.0048(5) 0.146(4) Uani 1 1 d . . .
C38 C 0.6928(5) 1.1871(6) 0.9056(5) 0.1025(19) Uani 1 1 d . . .
C39 C 0.3692(6) 1.0927(5) 0.9682(4) 0.0949(18) Uani 1 1 d . . .
C40 C 0.3837(4) 1.0662(3) 0.8722(3) 0.0665(11) Uani 1 1 d . . .
C41 C 0.3708(4) 0.9704(3) 0.8275(3) 0.0732(12) Uani 1 1 d . . .
H41 H 0.3562 0.9286 0.8592 0.088 Uiso 1 1 calc R . .
C42 C 0.3789(4) 0.9359(3) 0.7378(3) 0.0691(12) Uani 1 1 d . . .
C43 C 0.3740(7) 0.8334(4) 0.7015(5) 0.112(2) Uani 1 1 d . . .
C44 C 0.0804(6) 1.0724(6) 0.7611(6) 0.110(2) Uani 1 1 d . . .
C45 C 0.1781(4) 1.1172(4) 0.7412(4) 0.0780(13) Uani 1 1 d . . .
C46 C 0.2153(4) 1.2173(4) 0.7750(4) 0.0801(13) Uani 1 1 d . . .
H46 H 0.1792 1.2510 0.8066 0.096 Uiso 1 1 calc R . .
C47 C 0.3019(4) 1.2673(3) 0.7637(3) 0.0685(11) Uani 1 1 d . . .
C48 C 0.3290(5) 1.3747(4) 0.7994(5) 0.0929(17) Uani 1 1 d . . .
Cu2 Cu 0.37938(4) 1.10984(4) 0.70590(3) 0.05870(17) Uani 1 1 d . . .
F20 F 0.6062(5) 1.3670(4) 0.8662(4) 0.167(2) Uani 1 1 d . . .
N3 N 0.3557(3) 1.0860(3) 0.5667(2) 0.0639(9) Uani 1 1 d . . .
N4 N 0.5389(3) 1.1630(3) 0.6909(3) 0.0615(8) Uani 1 1 d . . .
O5 O 0.4013(3) 1.1321(2) 0.8402(2) 0.0716(8) Uani 1 1 d . . .
O6 O 0.3904(3) 0.9788(2) 0.6821(2) 0.0712(8) Uani 1 1 d . . .
O7 O 0.2147(3) 1.0612(3) 0.6989(3) 0.0834(9) Uani 1 1 d . . .
O8 O 0.3655(2) 1.2391(2) 0.7291(2) 0.0703(8) Uani 1 1 d . . .
S2 S 0.64456(11) 1.16060(12) 0.57565(11) 0.0898(4) 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 0.0030 0.0020 '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 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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
C11 C10 C8 128.1(6) . . ?
C11 C10 C14 109.1(5) . . ?
C8 C10 C14 122.7(5) . . ?
F1 C11 C10 125.3(6) . . ?
F1 C11 C12 119.6(7) . . ?
C10 C11 C12 115.0(8) . . ?
F3 C12 F2 105.4(8) . . ?
F3 C12 C11 112.7(9) . . ?
F2 C12 C11 110.9(9) . . ?
F3 C12 C13 112.9(10) . . ?
F2 C12 C13 111.1(9) . . ?
C11 C12 C13 104.0(7) . . ?
F5 C13 F4 105.5(8) . . ?
F5 C13 C12 114.2(9) . . ?
F4 C13 C12 109.8(9) . . ?
F5 C13 C14 113.7(9) . . ?
F4 C13 C14 107.9(7) . . ?
C12 C13 C14 105.6(6) . . ?
F7 C14 F6 103.4(7) . . ?
F7 C14 C10 113.5(6) . . ?
F6 C14 C10 113.2(5) . . ?
F7 C14 C13 111.6(6) . . ?
F6 C14 C13 110.1(6) . . ?
C10 C14 C13 105.2(7) . . ?
F14 C20 F15 108.5(8) . . ?
F14 C20 F16 107.0(8) . . ?
F15 C20 F16 105.1(8) . . ?
F14 C20 C21 109.1(7) . . ?
F15 C20 C21 114.2(6) . . ?
F16 C20 C21 112.6(7) . . ?
F18 C24 F17 110.6(13) . . ?
F18 C24 F19 104.4(14) . . ?
F17 C24 F19 101.8(10) . . ?
F18 C24 C23 117.4(8) . . ?
F17 C24 C23 112.9(11) . . ?
F19 C24 C23 108.2(12) . . ?
N1 C1 C2 120.5(5) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 116.3(4) . . ?
C4 C5 C6 122.0(4) . . ?
N2 C6 C5 121.8(4) . . ?
N2 C6 S1 115.4(3) . . ?
C5 C6 S1 122.8(3) . . ?
C8 C7 C9 130.1(5) . . ?
C8 C7 S1 108.0(4) . . ?
C9 C7 S1 121.9(4) . . ?
C7 C8 N2 117.0(4) . . ?
C7 C8 C10 122.3(5) . . ?
N2 C8 C10 120.7(4) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F8 C15 F9 109.3(8) . . ?
F8 C15 F10 105.0(8) . . ?
F9 C15 F10 106.8(9) . . ?
F8 C15 C16 113.3(8) . . ?
F9 C15 C16 112.4(6) . . ?
F10 C15 C16 109.7(7) . . ?
O1 C16 C17 127.0(5) . . ?
O1 C16 C15 112.8(6) . . ?
C17 C16 C15 120.0(6) . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
O2 C18 C17 128.7(5) . . ?
O2 C18 C19 112.3(4) . . ?
C17 C18 C19 118.9(5) . . ?
F12 C19 F11 109.3(5) . . ?
F12 C19 F13 103.2(6) . . ?
F11 C19 F13 107.7(6) . . ?
F12 C19 C18 113.7(6) . . ?
F11 C19 C18 112.9(6) . . ?
F13 C19 C18 109.5(5) . . ?
O3 C21 C22 128.3(6) . . ?
O3 C21 C20 114.4(6) . . ?
C22 C21 C20 117.3(6) . . ?
C21 C22 C23 124.2(6) . . ?
C21 C22 H22 117.9 . . ?
C23 C22 H22 117.9 . . ?
O4 C23 C22 128.2(6) . . ?
O4 C23 C24 114.4(7) . . ?
C22 C23 C24 117.4(7) . . ?
O1 Cu1 O4 89.01(17) . . ?
O1 Cu1 O2 90.60(15) . . ?
O4 Cu1 O2 178.80(16) . . ?
O1 Cu1 N1 176.34(15) . . ?
O4 Cu1 N1 88.67(16) . . ?
O2 Cu1 N1 91.66(14) . . ?
O1 Cu1 O3 85.35(16) . . ?
O4 Cu1 O3 85.74(16) . . ?
O2 Cu1 O3 95.36(13) . . ?
N1 Cu1 O3 97.30(15) . . ?
C5 N1 C1 119.5(4) . . ?
C5 N1 Cu1 120.2(3) . . ?
C1 N1 Cu1 120.0(3) . . ?
C6 N2 C8 109.4(4) . . ?
C16 O1 Cu1 126.5(4) . . ?
C18 O2 Cu1 124.2(3) . . ?
C21 O3 Cu1 115.8(4) . . ?
C23 O4 Cu1 125.2(4) . . ?
C6 S1 C7 90.3(2) . . ?
N3 C25 C26 122.4(5) . . ?
N3 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 118.8(6) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C28 C27 C26 119.1(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
N3 C29 C28 121.1(5) . . ?
N3 C29 C30 115.6(4) . . ?
C28 C29 C30 123.3(5) . . ?
N4 C30 C29 121.5(4) . . ?
N4 C30 S2 113.7(4) . . ?
C29 C30 S2 124.8(3) . . ?
C32 C31 C33 130.7(6) . . ?
C32 C31 S2 108.5(4) . . ?
C33 C31 S2 120.8(5) . . ?
C31 C32 N4 116.1(5) . . ?
C31 C32 C34 126.1(5) . . ?
N4 C32 C34 117.8(4) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C38 108.9(5) . . ?
C35 C34 C32 124.7(5) . . ?
C38 C34 C32 126.2(5) . . ?
F20 C35 C34 126.8(6) . . ?
F20 C35 C36 118.5(6) . . ?
C34 C35 C36 114.6(7) . . ?
F21 C36 F22 107.5(8) . . ?
F21 C36 C35 114.7(8) . . ?
F22 C36 C35 110.0(8) . . ?
F21 C36 C37 112.3(9) . . ?
F22 C36 C37 110.0(10) . . ?
C35 C36 C37 102.2(6) . . ?
F24 C37 F23 111.3(10) . . ?
F24 C37 C36 112.6(8) . . ?
F23 C37 C36 104.6(12) . . ?
F24 C37 C38 111.8(11) . . ?
F23 C37 C38 109.4(8) . . ?
C36 C37 C38 106.8(6) . . ?
F26 C38 F25 101.8(6) . . ?
F26 C38 C34 111.8(6) . . ?
F25 C38 C34 112.8(6) . . ?
F26 C38 C37 113.7(8) . . ?
F25 C38 C37 109.6(6) . . ?
C34 C38 C37 107.2(6) . . ?
F28 C39 F27 109.6(8) . . ?
F28 C39 F29 96.8(9) . . ?
F27 C39 F29 99.6(9) . . ?
F28 C39 C40 116.1(6) . . ?
F27 C39 C40 119.3(6) . . ?
F29 C39 C40 111.9(7) . . ?
O5 C40 C41 128.0(4) . . ?
O5 C40 C39 115.9(4) . . ?
C41 C40 C39 115.9(4) . . ?
C42 C41 C40 122.0(4) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
O6 C42 C41 128.4(4) . . ?
O6 C42 C43 115.0(4) . . ?
C41 C42 C43 116.6(4) . . ?
F31 C43 F30 109.0(7) . . ?
F31 C43 F32 103.3(6) . . ?
F30 C43 F32 105.6(7) . . ?
F31 C43 C42 112.9(6) . . ?
F30 C43 C42 116.6(5) . . ?
F32 C43 C42 108.3(6) . . ?
F37 C44 F38 108.6(7) . . ?
F37 C44 F36 105.4(8) . . ?
F38 C44 F36 102.7(8) . . ?
F37 C44 C45 114.5(7) . . ?
F38 C44 C45 111.1(7) . . ?
F36 C44 C45 113.6(6) . . ?
O7 C45 C46 127.9(5) . . ?
O7 C45 C44 115.7(5) . . ?
C46 C45 C44 116.4(6) . . ?
C47 C46 C45 123.0(5) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
O8 C47 C46 130.6(5) . . ?
O8 C47 C48 112.7(5) . . ?
C46 C47 C48 116.7(5) . . ?
F33 C48 F34 108.3(7) . . ?
F33 C48 F35 105.8(7) . . ?
F34 C48 F35 101.3(6) . . ?
F33 C48 C47 114.5(5) . . ?
F34 C48 C47 115.2(6) . . ?
F35 C48 C47 110.7(6) . . ?
O5 Cu2 O8 89.56(13) . . ?
O5 Cu2 O6 90.48(13) . . ?
O8 Cu2 O6 178.87(13) . . ?
O5 Cu2 N3 179.56(15) . . ?
O8 Cu2 N3 90.64(14) . . ?
O6 Cu2 N3 89.31(13) . . ?
O5 Cu2 O7 84.97(14) . . ?
O8 Cu2 O7 85.18(13) . . ?
O6 Cu2 O7 93.70(13) . . ?
N3 Cu2 O7 94.67(14) . . ?
O5 Cu2 N4 103.53(14) . . ?
O8 Cu2 N4 91.51(12) . . ?
O6 Cu2 N4 89.58(13) . . ?
N3 Cu2 N4 76.85(14) . . ?
O7 Cu2 N4 170.88(13) . . ?
C25 N3 C29 118.6(4) . . ?
C25 N3 Cu2 123.1(3) . . ?
C29 N3 Cu2 118.3(3) . . ?
C30 N4 C32 111.1(4) . . ?
C30 N4 Cu2 107.0(3) . . ?
C32 N4 Cu2 141.2(3) . . ?
C40 O5 Cu2 123.2(3) . . ?
C42 O6 Cu2 122.8(3) . . ?
C45 O7 Cu2 120.1(3) . . ?
C47 O8 Cu2 125.7(3) . . ?
C31 S2 C30 90.6(2) . . ?
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
C10 C11 1.327(8) . ?
C10 C8 1.472(7) . ?
C10 C14 1.485(9) . ?
C11 F1 1.307(8) . ?
C11 C12 1.470(11) . ?
C12 F3 1.303(11) . ?
C12 F2 1.355(11) . ?
C12 C13 1.504(13) . ?
C13 F5 1.260(11) . ?
C13 F4 1.353(10) . ?
C13 C14 1.553(9) . ?
C14 F7 1.322(7) . ?
C14 F6 1.339(8) . ?
C20 F14 1.268(9) . ?
C20 F15 1.282(10) . ?
C20 F16 1.295(9) . ?
C20 C21 1.561(9) . ?
C24 F18 1.255(11) . ?
C24 F17 1.267(15) . ?
C24 F19 1.357(19) . ?
C24 C23 1.498(10) . ?
F8 C15 1.269(10) . ?
F9 C15 1.284(9) . ?
F10 C15 1.301(11) . ?
F11 C19 1.309(7) . ?
F12 C19 1.284(7) . ?
F13 C19 1.344(8) . ?
F21 C36 1.282(9) . ?
F22 C36 1.338(11) . ?
F23 C37 1.306(13) . ?
F24 C37 1.259(13) . ?
F25 C38 1.352(8) . ?
F26 C38 1.340(9) . ?
F27 C39 1.183(7) . ?
F28 C39 1.162(8) . ?
F29 C39 1.218(10) . ?
F30 C43 1.286(6) . ?
F31 C43 1.271(9) . ?
F32 C43 1.354(10) . ?
F33 C48 1.236(7) . ?
F34 C48 1.285(8) . ?
F35 C48 1.307(8) . ?
F36 C44 1.331(9) . ?
F37 C44 1.228(9) . ?
F38 C44 1.278(9) . ?
C1 N1 1.350(6) . ?
C1 C2 1.387(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.342(6) . ?
C5 C6 1.475(6) . ?
C6 N2 1.305(6) . ?
C6 S1 1.708(5) . ?
C7 C8 1.370(7) . ?
C7 C9 1.474(7) . ?
C7 S1 1.714(5) . ?
C8 N2 1.370(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 C16 1.538(9) . ?
C16 O1 1.247(7) . ?
C16 C17 1.371(8) . ?
C17 C18 1.359(7) . ?
C17 H17 0.9300 . ?
C18 O2 1.252(5) . ?
C18 C19 1.527(8) . ?
C21 O3 1.231(7) . ?
C21 C22 1.377(9) . ?
C22 C23 1.404(10) . ?
C22 H22 0.9300 . ?
C23 O4 1.252(7) . ?
Cu1 O1 1.946(4) . ?
Cu1 O4 1.955(4) . ?
Cu1 O2 1.971(3) . ?
Cu1 N1 2.024(4) . ?
Cu1 O3 2.305(4) . ?
C25 N3 1.329(6) . ?
C25 C26 1.388(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(7) . ?
C28 H28 0.9300 . ?
C29 N3 1.353(6) . ?
C29 C30 1.444(7) . ?
C30 N4 1.310(6) . ?
C30 S2 1.724(4) . ?
C31 C32 1.367(7) . ?
C31 C33 1.512(8) . ?
C31 S2 1.720(6) . ?
C32 N4 1.376(6) . ?
C32 C34 1.468(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.327(7) . ?
C34 C38 1.441(8) . ?
C35 F20 1.276(8) . ?
C35 C36 1.492(10) . ?
C36 C37 1.499(13) . ?
C37 C38 1.512(11) . ?
C39 C40 1.494(7) . ?
C40 O5 1.253(5) . ?
C40 C41 1.392(6) . ?
C41 C42 1.376(6) . ?
C41 H41 0.9300 . ?
C42 O6 1.247(5) . ?
C42 C43 1.503(7) . ?
C44 C45 1.535(8) . ?
C45 O7 1.220(6) . ?
C45 C46 1.408(8) . ?
C46 C47 1.366(7) . ?
C46 H46 0.9300 . ?
C47 O8 1.251(5) . ?
C47 C48 1.516(7) . ?
Cu2 O5 1.964(3) . ?
Cu2 O8 2.001(3) . ?
Cu2 O6 2.012(3) . ?
Cu2 N3 2.032(4) . ?
Cu2 O7 2.278(4) . ?
Cu2 N4 2.321(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C10 C11 F1 6.7(12) . . . . ?
C14 C10 C11 F1 -176.8(7) . . . . ?
C8 C10 C11 C12 -176.7(6) . . . . ?
C14 C10 C11 C12 -0.1(9) . . . . ?
F1 C11 C12 F3 60.8(12) . . . . ?
C10 C11 C12 F3 -116.0(10) . . . . ?
F1 C11 C12 F2 -57.1(12) . . . . ?
C10 C11 C12 F2 126.1(9) . . . . ?
F1 C11 C12 C13 -176.5(8) . . . . ?
C10 C11 C12 C13 6.6(11) . . . . ?
F3 C12 C13 F5 -13.1(11) . . . . ?
F2 C12 C13 F5 105.2(10) . . . . ?
C11 C12 C13 F5 -135.5(9) . . . . ?
F3 C12 C13 F4 -131.2(8) . . . . ?
F2 C12 C13 F4 -13.0(10) . . . . ?
C11 C12 C13 F4 106.3(8) . . . . ?
F3 C12 C13 C14 112.7(8) . . . . ?
F2 C12 C13 C14 -129.1(8) . . . . ?
C11 C12 C13 C14 -9.8(10) . . . . ?
C11 C10 C14 F7 -128.6(6) . . . . ?
C8 C10 C14 F7 48.2(8) . . . . ?
C11 C10 C14 F6 114.0(7) . . . . ?
C8 C10 C14 F6 -69.3(7) . . . . ?
C11 C10 C14 C13 -6.3(8) . . . . ?
C8 C10 C14 C13 170.5(6) . . . . ?
F5 C13 C14 F7 -100.5(10) . . . . ?
F4 C13 C14 F7 16.1(11) . . . . ?
C12 C13 C14 F7 133.5(8) . . . . ?
F5 C13 C14 F6 13.7(11) . . . . ?
F4 C13 C14 F6 130.3(8) . . . . ?
C12 C13 C14 F6 -112.3(8) . . . . ?
F5 C13 C14 C10 136.0(9) . . . . ?
F4 C13 C14 C10 -107.4(8) . . . . ?
C12 C13 C14 C10 10.0(9) . . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
C1 C2 C3 C4 1.8(8) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C3 C4 C5 N1 -0.3(7) . . . . ?
C3 C4 C5 C6 178.0(4) . . . . ?
N1 C5 C6 N2 20.9(6) . . . . ?
C4 C5 C6 N2 -157.6(4) . . . . ?
N1 C5 C6 S1 -157.7(3) . . . . ?
C4 C5 C6 S1 23.8(6) . . . . ?
C9 C7 C8 N2 -178.5(5) . . . . ?
S1 C7 C8 N2 0.7(5) . . . . ?
C9 C7 C8 C10 0.5(8) . . . . ?
S1 C7 C8 C10 179.6(4) . . . . ?
C11 C10 C8 C7 54.0(8) . . . . ?
C14 C10 C8 C7 -122.1(6) . . . . ?
C11 C10 C8 N2 -127.1(7) . . . . ?
C14 C10 C8 N2 56.8(7) . . . . ?
F8 C15 C16 O1 178.2(7) . . . . ?
F9 C15 C16 O1 53.8(10) . . . . ?
F10 C15 C16 O1 -64.8(9) . . . . ?
F8 C15 C16 C17 -5.2(11) . . . . ?
F9 C15 C16 C17 -129.6(8) . . . . ?
F10 C15 C16 C17 111.8(9) . . . . ?
O1 C16 C17 C18 8.9(9) . . . . ?
C15 C16 C17 C18 -167.1(6) . . . . ?
C16 C17 C18 O2 -2.3(9) . . . . ?
C16 C17 C18 C19 174.7(5) . . . . ?
O2 C18 C19 F12 -33.5(7) . . . . ?
C17 C18 C19 F12 149.1(5) . . . . ?
O2 C18 C19 F11 -158.7(6) . . . . ?
C17 C18 C19 F11 23.8(8) . . . . ?
O2 C18 C19 F13 81.3(6) . . . . ?
C17 C18 C19 F13 -96.1(6) . . . . ?
F14 C20 C21 O3 -102.0(9) . . . . ?
F15 C20 C21 O3 19.6(10) . . . . ?
F16 C20 C21 O3 139.4(7) . . . . ?
F14 C20 C21 C22 79.8(10) . . . . ?
F15 C20 C21 C22 -158.7(8) . . . . ?
F16 C20 C21 C22 -38.9(10) . . . . ?
O3 C21 C22 C23 3.7(13) . . . . ?
C20 C21 C22 C23 -178.4(7) . . . . ?
C21 C22 C23 O4 4.0(14) . . . . ?
C21 C22 C23 C24 -172.0(10) . . . . ?
F18 C24 C23 O4 167.7(14) . . . . ?
F17 C24 C23 O4 -61.9(18) . . . . ?
F19 C24 C23 O4 50.0(14) . . . . ?
F18 C24 C23 C22 -16(2) . . . . ?
F17 C24 C23 C22 114.7(12) . . . . ?
F19 C24 C23 C22 -133.4(10) . . . . ?
C4 C5 N1 C1 0.9(6) . . . . ?
C6 C5 N1 C1 -177.5(4) . . . . ?
C4 C5 N1 Cu1 174.8(3) . . . . ?
C6 C5 N1 Cu1 -3.6(5) . . . . ?
C2 C1 N1 C5 -0.2(7) . . . . ?
C2 C1 N1 Cu1 -174.1(4) . . . . ?
O4 Cu1 N1 C5 -105.3(3) . . . . ?
O2 Cu1 N1 C5 73.5(3) . . . . ?
O3 Cu1 N1 C5 169.1(3) . . . . ?
O4 Cu1 N1 C1 68.6(4) . . . . ?
O2 Cu1 N1 C1 -112.6(3) . . . . ?
O3 Cu1 N1 C1 -17.0(4) . . . . ?
C5 C6 N2 C8 -179.0(4) . . . . ?
S1 C6 N2 C8 -0.3(5) . . . . ?
C7 C8 N2 C6 -0.2(6) . . . . ?
C10 C8 N2 C6 -179.2(4) . . . . ?
C17 C16 O1 Cu1 -4.6(9) . . . . ?
C15 C16 O1 Cu1 171.7(5) . . . . ?
O4 Cu1 O1 C16 175.9(5) . . . . ?
O2 Cu1 O1 C16 -3.0(5) . . . . ?
O3 Cu1 O1 C16 -98.3(5) . . . . ?
C17 C18 O2 Cu1 -7.2(7) . . . . ?
C19 C18 O2 Cu1 175.6(4) . . . . ?
O1 Cu1 O2 C18 8.4(4) . . . . ?
N1 Cu1 O2 C18 -168.7(3) . . . . ?
O3 Cu1 O2 C18 93.8(3) . . . . ?
C22 C21 O3 Cu1 -27.2(9) . . . . ?
C20 C21 O3 Cu1 154.8(5) . . . . ?
O1 Cu1 O3 C21 -54.6(4) . . . . ?
O4 Cu1 O3 C21 34.8(4) . . . . ?
O2 Cu1 O3 C21 -144.7(4) . . . . ?
N1 Cu1 O3 C21 122.9(4) . . . . ?
C22 C23 O4 Cu1 20.8(12) . . . . ?
C24 C23 O4 Cu1 -163.0(9) . . . . ?
O1 Cu1 O4 C23 53.3(6) . . . . ?
N1 Cu1 O4 C23 -129.5(6) . . . . ?
O3 Cu1 O4 C23 -32.1(6) . . . . ?
N2 C6 S1 C7 0.6(4) . . . . ?
C5 C6 S1 C7 179.3(4) . . . . ?
C8 C7 S1 C6 -0.7(4) . . . . ?
C9 C7 S1 C6 178.5(5) . . . . ?
N3 C25 C26 C27 -0.4(9) . . . . ?
C25 C26 C27 C28 1.3(10) . . . . ?
C26 C27 C28 C29 -2.1(10) . . . . ?
C27 C28 C29 N3 2.0(8) . . . . ?
C27 C28 C29 C30 -175.2(5) . . . . ?
N3 C29 C30 N4 -4.6(6) . . . . ?
C28 C29 C30 N4 172.7(5) . . . . ?
N3 C29 C30 S2 177.8(3) . . . . ?
C28 C29 C30 S2 -4.9(7) . . . . ?
C33 C31 C32 N4 -179.9(6) . . . . ?
S2 C31 C32 N4 1.0(6) . . . . ?
C33 C31 C32 C34 2.3(10) . . . . ?
S2 C31 C32 C34 -176.7(4) . . . . ?
C31 C32 C34 C35 109.2(7) . . . . ?
N4 C32 C34 C35 -68.5(7) . . . . ?
C31 C32 C34 C38 -75.9(8) . . . . ?
N4 C32 C34 C38 106.4(6) . . . . ?
C38 C34 C35 F20 -177.2(7) . . . . ?
C32 C34 C35 F20 -1.6(11) . . . . ?
C38 C34 C35 C36 2.9(8) . . . . ?
C32 C34 C35 C36 178.6(6) . . . . ?
F20 C35 C36 F21 58.1(11) . . . . ?
C34 C35 C36 F21 -122.1(9) . . . . ?
F20 C35 C36 F22 -63.3(11) . . . . ?
C34 C35 C36 F22 116.6(10) . . . . ?
F20 C35 C36 C37 179.9(8) . . . . ?
C34 C35 C36 C37 -0.2(9) . . . . ?
F21 C36 C37 F24 -2.0(14) . . . . ?
F22 C36 C37 F24 117.7(12) . . . . ?
C35 C36 C37 F24 -125.5(11) . . . . ?
F21 C36 C37 F23 -123.0(9) . . . . ?
F22 C36 C37 F23 -3.4(11) . . . . ?
C35 C36 C37 F23 113.5(8) . . . . ?
F21 C36 C37 C38 121.1(8) . . . . ?
F22 C36 C37 C38 -119.3(8) . . . . ?
C35 C36 C37 C38 -2.4(10) . . . . ?
C35 C34 C38 F26 120.9(7) . . . . ?
C32 C34 C38 F26 -54.7(9) . . . . ?
C35 C34 C38 F25 -125.1(7) . . . . ?
C32 C34 C38 F25 59.3(9) . . . . ?
C35 C34 C38 C37 -4.3(8) . . . . ?
C32 C34 C38 C37 -179.9(6) . . . . ?
F24 C37 C38 F26 3.7(11) . . . . ?
F23 C37 C38 F26 127.5(12) . . . . ?
C36 C37 C38 F26 -119.9(8) . . . . ?
F24 C37 C38 F25 -109.5(10) . . . . ?
F23 C37 C38 F25 14.3(14) . . . . ?
C36 C37 C38 F25 126.9(8) . . . . ?
F24 C37 C38 C34 127.8(9) . . . . ?
F23 C37 C38 C34 -108.5(12) . . . . ?
C36 C37 C38 C34 4.2(10) . . . . ?
F28 C39 C40 O5 45.6(12) . . . . ?
F27 C39 C40 O5 -179.8(9) . . . . ?
F29 C39 C40 O5 -64.2(12) . . . . ?
F28 C39 C40 C41 -131.1(10) . . . . ?
F27 C39 C40 C41 3.5(12) . . . . ?
F29 C39 C40 C41 119.1(11) . . . . ?
O5 C40 C41 C42 1.7(9) . . . . ?
C39 C40 C41 C42 177.9(6) . . . . ?
C40 C41 C42 O6 -5.8(9) . . . . ?
C40 C41 C42 C43 173.7(6) . . . . ?
O6 C42 C43 F31 -38.8(9) . . . . ?
C41 C42 C43 F31 141.6(7) . . . . ?
O6 C42 C43 F30 -166.3(7) . . . . ?
C41 C42 C43 F30 14.1(10) . . . . ?
O6 C42 C43 F32 75.0(8) . . . . ?
C41 C42 C43 F32 -104.6(6) . . . . ?
F37 C44 C45 O7 -40.1(10) . . . . ?
F38 C44 C45 O7 83.5(8) . . . . ?
F36 C44 C45 O7 -161.3(7) . . . . ?
F37 C44 C45 C46 140.9(8) . . . . ?
F38 C44 C45 C46 -95.5(8) . . . . ?
F36 C44 C45 C46 19.7(10) . . . . ?
O7 C45 C46 C47 0.3(9) . . . . ?
C44 C45 C46 C47 179.2(6) . . . . ?
C45 C46 C47 O8 -4.4(9) . . . . ?
C45 C46 C47 C48 176.7(5) . . . . ?
O8 C47 C48 F33 46.2(8) . . . . ?
C46 C47 C48 F33 -134.7(7) . . . . ?
O8 C47 C48 F34 172.7(7) . . . . ?
C46 C47 C48 F34 -8.2(9) . . . . ?
O8 C47 C48 F35 -73.1(7) . . . . ?
C46 C47 C48 F35 105.9(7) . . . . ?
C26 C25 N3 C29 0.3(7) . . . . ?
C26 C25 N3 Cu2 -179.6(4) . . . . ?
C28 C29 N3 C25 -1.1(7) . . . . ?
C30 C29 N3 C25 176.3(4) . . . . ?
C28 C29 N3 Cu2 178.8(4) . . . . ?
C30 C29 N3 Cu2 -3.8(5) . . . . ?
O8 Cu2 N3 C25 -82.4(4) . . . . ?
O6 Cu2 N3 C25 96.5(4) . . . . ?
O7 Cu2 N3 C25 2.8(4) . . . . ?
N4 Cu2 N3 C25 -173.8(4) . . . . ?
O8 Cu2 N3 C29 97.8(3) . . . . ?
O6 Cu2 N3 C29 -83.3(3) . . . . ?
O7 Cu2 N3 C29 -177.0(3) . . . . ?
N4 Cu2 N3 C29 6.4(3) . . . . ?
C29 C30 N4 C32 -178.3(4) . . . . ?
S2 C30 N4 C32 -0.5(5) . . . . ?
C29 C30 N4 Cu2 9.1(5) . . . . ?
S2 C30 N4 Cu2 -173.1(2) . . . . ?
C31 C32 N4 C30 -0.4(6) . . . . ?
C34 C32 N4 C30 177.6(4) . . . . ?
C31 C32 N4 Cu2 168.3(4) . . . . ?
C34 C32 N4 Cu2 -13.7(7) . . . . ?
O5 Cu2 N4 C30 171.8(3) . . . . ?
O8 Cu2 N4 C30 -98.3(3) . . . . ?
O6 Cu2 N4 C30 81.4(3) . . . . ?
N3 Cu2 N4 C30 -8.0(3) . . . . ?
O5 Cu2 N4 C32 2.8(5) . . . . ?
O8 Cu2 N4 C32 92.7(5) . . . . ?
O6 Cu2 N4 C32 -87.6(5) . . . . ?
N3 Cu2 N4 C32 -177.0(5) . . . . ?
C41 C40 O5 Cu2 17.4(7) . . . . ?
C39 C40 O5 Cu2 -158.9(4) . . . . ?
O8 Cu2 O5 C40 155.4(4) . . . . ?
O6 Cu2 O5 C40 -23.5(4) . . . . ?
O7 Cu2 O5 C40 70.2(4) . . . . ?
N4 Cu2 O5 C40 -113.2(4) . . . . ?
C41 C42 O6 Cu2 -9.6(8) . . . . ?
C43 C42 O6 Cu2 170.8(5) . . . . ?
O5 Cu2 O6 C42 20.0(4) . . . . ?
N3 Cu2 O6 C42 -159.6(4) . . . . ?
O7 Cu2 O6 C42 -65.0(4) . . . . ?
N4 Cu2 O6 C42 123.5(4) . . . . ?
C46 C45 O7 Cu2 19.6(8) . . . . ?
C44 C45 O7 Cu2 -159.2(4) . . . . ?
O5 Cu2 O7 C45 63.0(4) . . . . ?
O8 Cu2 O7 C45 -27.0(4) . . . . ?
O6 Cu2 O7 C45 153.2(4) . . . . ?
N3 Cu2 O7 C45 -117.2(4) . . . . ?
C46 C47 O8 Cu2 -16.4(7) . . . . ?
C48 C47 O8 Cu2 162.5(4) . . . . ?
O5 Cu2 O8 C47 -59.7(4) . . . . ?
N3 Cu2 O8 C47 119.9(4) . . . . ?
O7 Cu2 O8 C47 25.3(4) . . . . ?
N4 Cu2 O8 C47 -163.2(4) . . . . ?
C32 C31 S2 C30 -1.1(4) . . . . ?
C33 C31 S2 C30 179.8(5) . . . . ?
N4 C30 S2 C31 0.9(4) . . . . ?
C29 C30 S2 C31 178.6(4) . . . . ?
