#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:29:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179020 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/18/4121894.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_4121894
loop_
_publ_author_name
'Kim, Sunghee'
'Ginsbach, Jake W.'
'Billah, A. Imtiaz'
'Siegler, Maxime A.'
'Moore, Cathy D.'
'Solomon, Edward I.'
'Karlin, Kenneth D.'
_publ_section_title
;
 Tuning of the Copper-Thioether Bond in Tetradentate N3S(thioether)
 Ligands; O-O Bond Reductive Cleavage via a
 [Cu(II)2(μ-1,2-peroxo)](2+)/[Cu(III)2(μ-oxo)2](2+) Equilibrium.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8063
_journal_paper_doi               10.1021/ja502974c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C44 H66 Cu2 N6 O4 S2, 2(C24 B F20)'
_chemical_formula_sum            'C92 H66 B2 Cu2 F40 N6 O4 S2'
_chemical_formula_weight         2292.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.1330(18)
_cell_angle_beta                 102.8428(19)
_cell_angle_gamma                112.200(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4411(3)
_cell_length_b                   12.7513(3)
_cell_length_c                   16.4894(4)
_cell_measurement_reflns_used    14062
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      1.78
_cell_volume                     2286.54(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27999
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.835
_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            colorless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0291
_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)+(0.0366P)²+1.2026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                8008
_reflns_number_total             9224
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja502974c_si_002.cif
_cod_data_source_block           1_sub2
_cod_depositor_comments
'Adding full bibliography for 4121890--4121895.cif.'
_cod_database_code               4121894
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
Cu1 Cu 0.710893(17) 0.629984(17) 0.126909(12) 0.01602(6) Uani 1 1 d .
S1 S 0.74872(4) 0.57532(4) 0.00848(3) 0.01778(9) Uani 1 1 d .
C1 C 0.93586(15) 0.63637(14) 0.24880(11) 0.0191(3) Uani 1 1 d .
H1 H 0.9800 0.7021 0.2300 0.023 Uiso 1 1 calc R
C2 C 1.00091(15) 0.58425(15) 0.29341(11) 0.0209(4) Uani 1 1 d .
C3 C 0.93421(16) 0.49110(15) 0.32422(11) 0.0212(4) Uani 1 1 d .
C4 C 0.80815(15) 0.45287(14) 0.30711(11) 0.0194(3) Uani 1 1 d .
C5 C 0.75247(14) 0.50923(14) 0.25839(10) 0.0164(3) Uani 1 1 d .
C6 C 0.61474(14) 0.45991(14) 0.22794(11) 0.0175(3) Uani 1 1 d .
H6A H 0.5820 0.3809 0.1893 0.021 Uiso 1 1 calc R
H6B H 0.5839 0.4517 0.2782 0.021 Uiso 1 1 calc R
C7 C 0.57104(15) 0.62909(14) 0.24533(10) 0.0179(3) Uani 1 1 d .
H7A H 0.6342 0.6453 0.2999 0.021 Uiso 1 1 calc R
H7B H 0.4915 0.6028 0.2569 0.021 Uiso 1 1 calc R
C8 C 0.59598(14) 0.74135(14) 0.21684(10) 0.0170(3) Uani 1 1 d .
C9 C 0.56269(14) 0.82514(15) 0.25345(11) 0.0181(3) Uani 1 1 d .
C10 C 0.60917(14) 0.93434(15) 0.23593(11) 0.0187(3) Uani 1 1 d .
C11 C 0.67451(14) 0.95475(15) 0.17680(11) 0.0191(3) Uani 1 1 d .
C12 C 0.69658(15) 0.86330(15) 0.14079(11) 0.0190(3) Uani 1 1 d .
H12 H 0.7382 0.8740 0.0987 0.023 Uiso 1 1 calc R
C13 C 1.13411(16) 0.62198(17) 0.30059(13) 0.0277(4) Uani 1 1 d .
H13A H 1.1541 0.6662 0.2579 0.041 Uiso 1 1 calc R
H13B H 1.1506 0.5527 0.2903 0.041 Uiso 1 1 calc R
H13C H 1.1840 0.6715 0.3583 0.041 Uiso 1 1 calc R
C14 C 1.0938(2) 0.4877(2) 0.43643(14) 0.0399(5) Uani 1 1 d .
H14A H 1.1638 0.4940 0.4163 0.060 Uiso 1 1 calc R
H14B H 1.0902 0.4437 0.4807 0.060 Uiso 1 1 calc R
H14C H 1.1022 0.5662 0.4606 0.060 Uiso 1 1 calc R
C15 C 0.73464(16) 0.34999(16) 0.33649(13) 0.0262(4) Uani 1 1 d .
H15A H 0.6871 0.3726 0.3697 0.039 Uiso 1 1 calc R
H15B H 0.7895 0.3249 0.3726 0.039 Uiso 1 1 calc R
H15C H 0.6794 0.2855 0.2864 0.039 Uiso 1 1 calc R
C16 C 0.48404(17) 0.80134(17) 0.31264(12) 0.0254(4) Uani 1 1 d .
H16A H 0.5322 0.8021 0.3687 0.038 Uiso 1 1 calc R
H16B H 0.4148 0.7246 0.2877 0.038 Uiso 1 1 calc R
H16C H 0.4541 0.8619 0.3198 0.038 Uiso 1 1 calc R
C17 C 0.67360(17) 1.07410(16) 0.36413(12) 0.0259(4) Uani 1 1 d .
H17A H 0.6621 1.0127 0.3953 0.039 Uiso 1 1 calc R
H17B H 0.6567 1.1358 0.3935 0.039 Uiso 1 1 calc R
H17C H 0.7578 1.1073 0.3622 0.039 Uiso 1 1 calc R
C18 C 0.72182(16) 1.07123(16) 0.15542(13) 0.0253(4) Uani 1 1 d .
H18A H 0.7933 1.1272 0.2026 0.038 Uiso 1 1 calc R
H18B H 0.6583 1.0999 0.1472 0.038 Uiso 1 1 calc R
H18C H 0.7447 1.0626 0.1026 0.038 Uiso 1 1 calc R
C19 C 0.44421(14) 0.45920(14) 0.12420(11) 0.0173(3) Uani 1 1 d .
H19A H 0.3907 0.4246 0.1587 0.021 Uiso 1 1 calc R
H19B H 0.4455 0.3943 0.0842 0.021 Uiso 1 1 calc R
C20 C 0.39205(15) 0.52790(15) 0.07268(11) 0.0192(3) Uani 1 1 d .
H20A H 0.4508 0.5730 0.0449 0.023 Uiso 1 1 calc R
H20B H 0.3758 0.5834 0.1110 0.023 Uiso 1 1 calc R
C21 C 0.82639(17) 0.48080(18) 0.02564(12) 0.0275(4) Uani 1 1 d .
H21A H 0.8390 0.4528 -0.0291 0.033 Uiso 1 1 calc R
H21B H 0.9077 0.5280 0.0680 0.033 Uiso 1 1 calc R
C22 C 0.7605(2) 0.37563(18) 0.05708(13) 0.0328(5) Uani 1 1 d .
H22A H 0.7488 0.4020 0.1119 0.049 Uiso 1 1 calc R
H22B H 0.8090 0.3306 0.0651 0.049 Uiso 1 1 calc R
H22C H 0.6811 0.3262 0.0146 0.049 Uiso 1 1 calc R
N1 N 0.81441(12) 0.60051(12) 0.23015(9) 0.0169(3) Uani 1 1 d .
N2 N 0.56913(12) 0.53318(12) 0.18220(9) 0.0160(3) Uani 1 1 d .
N3 N 0.66264(12) 0.75994(12) 0.16184(9) 0.0168(3) Uani 1 1 d .
O1 O 0.98447(12) 0.42811(12) 0.36599(9) 0.0332(3) Uani 1 1 d .
O2 O 0.59139(11) 1.02478(11) 0.27763(8) 0.0227(3) Uani 1 1 d .
B1 B 0.20583(16) 0.10650(16) 0.28666(12) 0.0166(4) Uani 1 1 d .
C23 C 0.30751(14) 0.20964(14) 0.37217(10) 0.0172(3) Uani 1 1 d .
C24 C 0.27098(15) 0.27700(15) 0.42364(11) 0.0189(3) Uani 1 1 d .
C25 C 0.34602(16) 0.35855(15) 0.49993(11) 0.0215(4) Uani 1 1 d .
C26 C 0.46552(16) 0.37460(15) 0.52922(11) 0.0224(4) Uani 1 1 d .
C27 C 0.50577(15) 0.30862(16) 0.48190(11) 0.0225(4) Uani 1 1 d .
C28 C 0.42780(15) 0.22864(15) 0.40546(11) 0.0202(4) Uani 1 1 d .
C29 C 0.26789(14) 0.04842(14) 0.22496(10) 0.0165(3) Uani 1 1 d .
C30 C 0.35021(14) 0.12066(14) 0.18963(11) 0.0176(3) Uani 1 1 d .
C31 C 0.40042(15) 0.08281(15) 0.13207(11) 0.0200(4) Uani 1 1 d .
C32 C 0.37133(15) -0.03468(15) 0.10692(11) 0.0193(3) Uani 1 1 d .
C33 C 0.29128(15) -0.11071(14) 0.13985(11) 0.0191(3) Uani 1 1 d .
C34 C 0.24012(14) -0.06844(14) 0.19549(11) 0.0179(3) Uani 1 1 d .
C35 C 0.12027(14) 0.01330(14) 0.33157(10) 0.0169(3) Uani 1 1 d .
C36 C 0.16826(15) -0.04809(15) 0.38031(11) 0.0193(3) Uani 1 1 d .
C37 C 0.10639(16) -0.12437(15) 0.42268(11) 0.0216(4) Uani 1 1 d .
C38 C -0.01059(16) -0.14094(16) 0.41966(11) 0.0250(4) Uani 1 1 d .
C39 C -0.06164(15) -0.07989(16) 0.37538(11) 0.0240(4) Uani 1 1 d .
C40 C 0.00325(15) -0.00484(15) 0.33266(11) 0.0191(3) Uani 1 1 d .
C41 C 0.12980(14) 0.15472(15) 0.21750(10) 0.0172(3) Uani 1 1 d .
C42 C 0.03577(15) 0.07371(15) 0.14627(11) 0.0187(3) Uani 1 1 d .
C43 C -0.02401(15) 0.10220(16) 0.07830(11) 0.0214(4) Uani 1 1 d .
C44 C 0.00805(16) 0.21805(17) 0.07827(11) 0.0232(4) Uani 1 1 d .
C45 C 0.09900(16) 0.30208(15) 0.14723(11) 0.0217(4) Uani 1 1 d .
C46 C 0.15803(15) 0.26948(15) 0.21379(11) 0.0194(3) Uani 1 1 d .
F1 F 0.15516(9) 0.26499(9) 0.39895(6) 0.0219(2) Uani 1 1 d .
F2 F 0.30547(10) 0.42277(9) 0.54608(7) 0.0283(2) Uani 1 1 d .
F3 F 0.54069(10) 0.45343(9) 0.60316(6) 0.0305(3) Uani 1 1 d .
F4 F 0.62146(9) 0.32085(11) 0.51085(7) 0.0329(3) Uani 1 1 d .
F5 F 0.47604(9) 0.16715(10) 0.36443(7) 0.0271(2) Uani 1 1 d .
F6 F 0.38512(9) 0.23784(8) 0.21296(7) 0.0223(2) Uani 1 1 d .
F7 F 0.47874(9) 0.15990(9) 0.10069(7) 0.0275(2) Uani 1 1 d .
F8 F 0.42010(9) -0.07404(9) 0.05155(7) 0.0267(2) Uani 1 1 d .
F9 F 0.26240(9) -0.22594(9) 0.11778(7) 0.0254(2) Uani 1 1 d .
F10 F 0.15683(9) -0.15237(8) 0.21938(7) 0.0232(2) Uani 1 1 d .
F11 F 0.28387(9) -0.03426(9) 0.38766(7) 0.0237(2) Uani 1 1 d .
F12 F 0.15758(10) -0.18439(9) 0.46597(7) 0.0294(2) Uani 1 1 d .
F13 F -0.07346(10) -0.21631(11) 0.45953(8) 0.0383(3) Uani 1 1 d .
F14 F -0.17500(9) -0.09346(11) 0.37359(7) 0.0340(3) Uani 1 1 d .
F15 F -0.05466(8) 0.05220(9) 0.29184(7) 0.0246(2) Uani 1 1 d .
F16 F -0.00044(9) -0.04209(8) 0.14140(6) 0.0228(2) Uani 1 1 d .
F17 F -0.11395(9) 0.01785(10) 0.01175(6) 0.0283(2) Uani 1 1 d .
F18 F -0.04845(10) 0.24822(11) 0.01268(7) 0.0322(3) Uani 1 1 d .
F19 F 0.13104(10) 0.41612(9) 0.14929(7) 0.0295(2) Uani 1 1 d .
F20 F 0.24982(9) 0.35997(8) 0.27592(6) 0.0241(2) 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 0.0033 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'
O O 0.0106 0.0060 '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'
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
N3 Cu1 N1 112.76(6) . .
N3 Cu1 S1 129.69(4) . .
N1 Cu1 S1 110.79(4) . .
N3 Cu1 N2 82.28(5) . .
N1 Cu1 N2 79.28(5) . .
S1 Cu1 N2 130.11(4) . .
C20 S1 C21 100.07(9) 2_665 .
C20 S1 Cu1 110.03(6) 2_665 .
C21 S1 Cu1 108.96(6) . .
N1 C1 C2 124.73(15) . .
N1 C1 H1 117.6 . .
C2 C1 H1 117.6 . .
C1 C2 C3 116.33(15) . .
C1 C2 C13 119.98(16) . .
C3 C2 C13 123.50(16) . .
O1 C3 C4 116.43(15) . .
O1 C3 C2 123.09(16) . .
C4 C3 C2 120.31(16) . .
C5 C4 C3 117.87(15) . .
C5 C4 C15 121.10(15) . .
C3 C4 C15 120.95(16) . .
N1 C5 C4 123.05(15) . .
N1 C5 C6 117.28(14) . .
C4 C5 C6 119.41(14) . .
N2 C6 C5 113.24(13) . .
N2 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
N2 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
N2 C7 C8 114.13(13) . .
N2 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
N2 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
N3 C8 C9 122.69(15) . .
N3 C8 C7 116.08(14) . .
C9 C8 C7 120.86(14) . .
C10 C9 C8 116.97(15) . .
C10 C9 C16 120.95(16) . .
C8 C9 C16 122.04(15) . .
O2 C10 C9 119.88(15) . .
O2 C10 C11 118.74(15) . .
C9 C10 C11 121.37(16) . .
C12 C11 C10 116.46(15) . .
C12 C11 C18 121.70(16) . .
C10 C11 C18 121.81(16) . .
N3 C12 C11 123.87(16) . .
N3 C12 H12 118.1 . .
C11 C12 H12 118.1 . .
C2 C13 H13A 109.5 . .
C2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O1 C14 H14A 109.5 . .
O1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C4 C15 H15A 109.5 . .
C4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C9 C16 H16A 109.5 . .
C9 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C9 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O2 C17 H17A 109.5 . .
O2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C11 C18 H18A 109.5 . .
C11 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C11 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 C20 112.24(13) . .
N2 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
N2 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
C19 C20 S1 108.17(11) . 2_665
C19 C20 H20A 110.1 . .
S1 C20 H20A 110.1 2_665 .
C19 C20 H20B 110.1 . .
S1 C20 H20B 110.1 2_665 .
H20A C20 H20B 108.4 . .
C22 C21 S1 115.07(13) . .
C22 C21 H21A 108.5 . .
S1 C21 H21A 108.5 . .
C22 C21 H21B 108.5 . .
S1 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C5 N1 C1 117.62(14) . .
C5 N1 Cu1 114.69(11) . .
C1 N1 Cu1 123.46(11) . .
C6 N2 C7 109.45(13) . .
C6 N2 C19 109.04(12) . .
C7 N2 C19 111.14(13) . .
C6 N2 Cu1 106.37(9) . .
C7 N2 Cu1 101.53(9) . .
C19 N2 Cu1 118.83(10) . .
C12 N3 C8 118.21(15) . .
C12 N3 Cu1 127.13(12) . .
C8 N3 Cu1 114.50(11) . .
C3 O1 C14 119.61(15) . .
C10 O2 C17 110.86(13) . .
C41 B1 C35 114.09(13) . .
C41 B1 C23 113.99(14) . .
C35 B1 C23 101.44(13) . .
C41 B1 C29 100.92(13) . .
C35 B1 C29 113.82(14) . .
C23 B1 C29 113.17(13) . .
C28 C23 C24 113.69(15) . .
C28 C23 B1 126.07(16) . .
C24 C23 B1 119.78(14) . .
F1 C24 C25 116.15(16) . .
F1 C24 C23 119.36(15) . .
C25 C24 C23 124.49(16) . .
F2 C25 C26 119.35(15) . .
F2 C25 C24 121.54(16) . .
C26 C25 C24 119.10(17) . .
F3 C26 C27 120.68(16) . .
F3 C26 C25 120.43(17) . .
C27 C26 C25 118.89(15) . .
F4 C27 C26 119.66(15) . .
F4 C27 C28 120.25(17) . .
C26 C27 C28 120.09(16) . .
F5 C28 C27 115.34(15) . .
F5 C28 C23 120.93(15) . .
C27 C28 C23 123.72(17) . .
C34 C29 C30 112.62(15) . .
C34 C29 B1 127.99(14) . .
C30 C29 B1 119.07(14) . .
F6 C30 C31 116.22(14) . .
F6 C30 C29 118.75(15) . .
C31 C30 C29 125.03(16) . .
F7 C31 C30 120.60(16) . .
F7 C31 C32 119.92(15) . .
C30 C31 C32 119.47(15) . .
F8 C32 C33 120.74(16) . .
F8 C32 C31 120.79(15) . .
C33 C32 C31 118.47(16) . .
F9 C33 C32 120.06(16) . .
F9 C33 C34 120.18(15) . .
C32 C33 C34 119.76(16) . .
F10 C34 C29 121.07(15) . .
F10 C34 C33 114.36(14) . .
C29 C34 C33 124.57(15) . .
C40 C35 C36 113.36(15) . .
C40 C35 B1 126.33(15) . .
C36 C35 B1 120.06(14) . .
F11 C36 C37 115.98(15) . .
F11 C36 C35 119.35(14) . .
C37 C36 C35 124.67(16) . .
F12 C37 C36 121.19(16) . .
F12 C37 C38 119.55(16) . .
C36 C37 C38 119.26(17) . .
F13 C38 C39 120.67(16) . .
F13 C38 C37 120.31(17) . .
C39 C38 C37 119.02(16) . .
F14 C39 C38 119.52(16) . .
F14 C39 C40 120.53(17) . .
C38 C39 C40 119.95(16) . .
F15 C40 C39 115.27(15) . .
F15 C40 C35 121.04(15) . .
C39 C40 C35 123.68(17) . .
C46 C41 C42 113.06(15) . .
C46 C41 B1 127.63(14) . .
C42 C41 B1 118.64(15) . .
F16 C42 C43 116.10(15) . .
F16 C42 C41 119.18(15) . .
C43 C42 C41 124.71(16) . .
F17 C43 C42 120.72(16) . .
F17 C43 C44 119.70(16) . .
C42 C43 C44 119.58(16) . .
F18 C44 C45 120.73(17) . .
F18 C44 C43 120.80(16) . .
C45 C44 C43 118.47(16) . .
F19 C45 C44 119.65(16) . .
F19 C45 C46 120.31(16) . .
C44 C45 C46 120.04(16) . .
F20 C46 C41 121.37(15) . .
F20 C46 C45 114.50(15) . .
C41 C46 C45 124.12(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.0183(14) .
Cu1 N1 2.0664(14) .
Cu1 S1 2.1891(5) .
Cu1 N2 2.2031(13) .
S1 C20 1.8189(16) 2_665
S1 C21 1.8224(19) .
C1 N1 1.348(2) .
C1 C2 1.385(2) .
C1 H1 0.9500 .
C2 C3 1.404(2) .
C2 C13 1.512(2) .
C3 O1 1.362(2) .
C3 C4 1.401(2) .
C4 C5 1.391(2) .
C4 C15 1.504(2) .
C5 N1 1.342(2) .
C5 C6 1.516(2) .
C6 N2 1.474(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.479(2) .
C7 C8 1.512(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N3 1.347(2) .
C8 C9 1.393(2) .
C9 C10 1.392(2) .
C9 C16 1.512(2) .
C10 O2 1.374(2) .
C10 C11 1.394(2) .
C11 C12 1.381(3) .
C11 C18 1.502(2) .
C12 N3 1.345(2) .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 O1 1.429(2) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 O2 1.445(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N2 1.4820(19) .
C19 C20 1.518(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 S1 1.8189(16) 2_665
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.515(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
B1 C41 1.653(2) .
B1 C35 1.655(2) .
B1 C23 1.656(2) .
B1 C29 1.658(3) .
C23 C28 1.387(2) .
C23 C24 1.387(2) .
C24 F1 1.3492(19) .
C24 C25 1.382(2) .
C25 F2 1.346(2) .
C25 C26 1.381(3) .
C26 F3 1.3444(19) .
C26 C27 1.369(3) .
C27 F4 1.352(2) .
C27 C28 1.384(2) .
C28 F5 1.349(2) .
C29 C34 1.381(2) .
C29 C30 1.393(2) .
C30 F6 1.3572(19) .
C30 C31 1.373(2) .
C31 F7 1.3519(19) .
C31 C32 1.377(2) .
C32 F8 1.342(2) .
C32 C33 1.373(2) .
C33 F9 1.3461(19) .
C33 C34 1.384(2) .
C34 F10 1.3553(18) .
C35 C40 1.390(2) .
C35 C36 1.390(2) .
C36 F11 1.3562(19) .
C36 C37 1.376(2) .
C37 F12 1.350(2) .
C37 C38 1.378(3) .
C38 F13 1.344(2) .
C38 C39 1.368(3) .
C39 F14 1.347(2) .
C39 C40 1.387(2) .
C40 F15 1.349(2) .
C41 C46 1.384(2) .
C41 C42 1.396(2) .
C42 F16 1.356(2) .
C42 C43 1.375(2) .
C43 F17 1.3506(19) .
C43 C44 1.377(3) .
C44 F18 1.340(2) .
C44 C45 1.374(3) .
C45 F19 1.348(2) .
C45 C46 1.385(2) .
C46 F20 1.3546(19) .
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
N3 Cu1 S1 C20 -86.39(8) . 2_665
N1 Cu1 S1 C20 125.11(7) . 2_665
N2 Cu1 S1 C20 31.70(8) . 2_665
N3 Cu1 S1 C21 164.83(8) . .
N1 Cu1 S1 C21 16.33(8) . .
N2 Cu1 S1 C21 -77.08(8) . .
N1 C1 C2 C3 -3.2(3) . .
N1 C1 C2 C13 172.04(17) . .
C1 C2 C3 O1 177.13(16) . .
C13 C2 C3 O1 2.1(3) . .
C1 C2 C3 C4 2.0(3) . .
C13 C2 C3 C4 -173.03(17) . .
O1 C3 C4 C5 -174.80(15) . .
C2 C3 C4 C5 0.7(3) . .
O1 C3 C4 C15 2.0(3) . .
C2 C3 C4 C15 177.42(17) . .
C3 C4 C5 N1 -2.6(3) . .
C15 C4 C5 N1 -179.32(16) . .
C3 C4 C5 C6 171.46(15) . .
C15 C4 C5 C6 -5.3(2) . .
N1 C5 C6 N2 -9.6(2) . .
C4 C5 C6 N2 176.06(15) . .
N2 C7 C8 N3 -27.9(2) . .
N2 C7 C8 C9 158.93(14) . .
N3 C8 C9 C10 -4.7(2) . .
C7 C8 C9 C10 168.01(15) . .
N3 C8 C9 C16 177.78(15) . .
C7 C8 C9 C16 -9.5(2) . .
C8 C9 C10 O2 -172.61(14) . .
C16 C9 C10 O2 4.9(2) . .
C8 C9 C10 C11 7.1(2) . .
C16 C9 C10 C11 -175.39(15) . .
O2 C10 C11 C12 175.96(14) . .
C9 C10 C11 C12 -3.7(2) . .
O2 C10 C11 C18 -2.2(2) . .
C9 C10 C11 C18 178.11(16) . .
C10 C11 C12 N3 -2.4(2) . .
C18 C11 C12 N3 175.76(16) . .
N2 C19 C20 S1 170.33(11) . 2_665
C20 S1 C21 C22 -60.33(15) 2_665 .
Cu1 S1 C21 C22 55.06(15) . .
C4 C5 N1 C1 1.6(2) . .
C6 C5 N1 C1 -172.57(15) . .
C4 C5 N1 Cu1 159.29(13) . .
C6 C5 N1 Cu1 -14.85(19) . .
C2 C1 N1 C5 1.4(3) . .
C2 C1 N1 Cu1 -154.17(14) . .
N3 Cu1 N1 C5 100.04(12) . .
S1 Cu1 N1 C5 -105.82(11) . .
N2 Cu1 N1 C5 23.19(12) . .
N3 Cu1 N1 C1 -103.70(14) . .
S1 Cu1 N1 C1 50.44(14) . .
N2 Cu1 N1 C1 179.45(14) . .
C5 C6 N2 C7 -82.58(16) . .
C5 C6 N2 C19 155.64(14) . .
C5 C6 N2 Cu1 26.36(15) . .
C8 C7 N2 C6 147.48(13) . .
C8 C7 N2 C19 -92.01(16) . .
C8 C7 N2 Cu1 35.33(14) . .
C20 C19 N2 C6 -178.36(13) . .
C20 C19 N2 C7 60.89(17) . .
C20 C19 N2 Cu1 -56.33(16) . .
N3 Cu1 N2 C6 -141.27(10) . .
N1 Cu1 N2 C6 -26.25(10) . .
S1 Cu1 N2 C6 81.98(10) . .
N3 Cu1 N2 C7 -26.80(10) . .
N1 Cu1 N2 C7 88.22(10) . .
S1 Cu1 N2 C7 -163.56(8) . .
N3 Cu1 N2 C19 95.37(12) . .
N1 Cu1 N2 C19 -149.61(12) . .
S1 Cu1 N2 C19 -41.39(13) . .
C11 C12 N3 C8 4.7(2) . .
C11 C12 N3 Cu1 -170.30(12) . .
C9 C8 N3 C12 -1.0(2) . .
C7 C8 N3 C12 -174.04(14) . .
C9 C8 N3 Cu1 174.67(12) . .
C7 C8 N3 Cu1 1.61(17) . .
N1 Cu1 N3 C12 115.22(14) . .
S1 Cu1 N3 C12 -32.79(16) . .
N2 Cu1 N3 C12 -169.88(14) . .
N1 Cu1 N3 C8 -59.97(12) . .
S1 Cu1 N3 C8 152.02(9) . .
N2 Cu1 N3 C8 14.93(11) . .
C4 C3 O1 C14 -134.30(19) . .
C2 C3 O1 C14 50.4(3) . .
C9 C10 O2 C17 77.59(19) . .
C11 C10 O2 C17 -102.11(17) . .
C41 B1 C23 C28 -131.38(17) . .
C35 B1 C23 C28 105.54(18) . .
C29 B1 C23 C28 -16.8(2) . .
C41 B1 C23 C24 56.9(2) . .
C35 B1 C23 C24 -66.22(18) . .
C29 B1 C23 C24 171.44(14) . .
C28 C23 C24 F1 -178.85(14) . .
B1 C23 C24 F1 -6.1(2) . .
C28 C23 C24 C25 1.8(2) . .
B1 C23 C24 C25 174.54(15) . .
F1 C24 C25 F2 -0.7(2) . .
C23 C24 C25 F2 178.70(15) . .
F1 C24 C25 C26 179.55(14) . .
C23 C24 C25 C26 -1.1(3) . .
F2 C25 C26 F3 0.1(2) . .
C24 C25 C26 F3 179.91(15) . .
F2 C25 C26 C27 179.84(15) . .
C24 C25 C26 C27 -0.4(2) . .
F3 C26 C27 F4 1.6(2) . .
C25 C26 C27 F4 -178.13(15) . .
F3 C26 C27 C28 -179.34(15) . .
C25 C26 C27 C28 0.9(3) . .
F4 C27 C28 F5 -0.1(2) . .
C26 C27 C28 F5 -179.20(15) . .
F4 C27 C28 C23 178.94(15) . .
C26 C27 C28 C23 -0.1(3) . .
C24 C23 C28 F5 177.84(14) . .
B1 C23 C28 F5 5.7(3) . .
C24 C23 C28 C27 -1.2(2) . .
B1 C23 C28 C27 -173.39(16) . .
C41 B1 C29 C34 -110.18(18) . .
C35 B1 C29 C34 12.5(2) . .
C23 B1 C29 C34 127.61(17) . .
C41 B1 C29 C30 62.85(17) . .
C35 B1 C29 C30 -174.50(14) . .
C23 B1 C29 C30 -59.4(2) . .
C34 C29 C30 F6 179.80(14) . .
B1 C29 C30 F6 5.8(2) . .
C34 C29 C30 C31 -0.3(2) . .
B1 C29 C30 C31 -174.38(15) . .
F6 C30 C31 F7 -0.8(2) . .
C29 C30 C31 F7 179.31(15) . .
F6 C30 C31 C32 178.56(14) . .
C29 C30 C31 C32 -1.3(3) . .
F7 C31 C32 F8 0.2(2) . .
C30 C31 C32 F8 -179.21(15) . .
F7 C31 C32 C33 -179.87(15) . .
C30 C31 C32 C33 0.8(2) . .
F8 C32 C33 F9 1.1(2) . .
C31 C32 C33 F9 -178.87(15) . .
F8 C32 C33 C34 -178.66(15) . .
C31 C32 C33 C34 1.4(2) . .
C30 C29 C34 F10 -176.61(14) . .
B1 C29 C34 F10 -3.2(3) . .
C30 C29 C34 C33 2.6(2) . .
B1 C29 C34 C33 176.03(16) . .
F9 C33 C34 F10 -3.7(2) . .
C32 C33 C34 F10 176.01(14) . .
F9 C33 C34 C29 176.98(15) . .
C32 C33 C34 C29 -3.3(3) . .
C41 B1 C35 C40 -16.3(2) . .
C23 B1 C35 C40 106.69(18) . .
C29 B1 C35 C40 -131.42(17) . .
C41 B1 C35 C36 169.83(15) . .
C23 B1 C35 C36 -67.15(18) . .
C29 B1 C35 C36 54.7(2) . .
C40 C35 C36 F11 -177.23(14) . .
B1 C35 C36 F11 -2.6(2) . .
C40 C35 C36 C37 3.1(3) . .
B1 C35 C36 C37 177.67(16) . .
F11 C36 C37 F12 -2.4(2) . .
C35 C36 C37 F12 177.31(15) . .
F11 C36 C37 C38 178.61(15) . .
C35 C36 C37 C38 -1.7(3) . .
F12 C37 C38 F13 0.0(3) . .
C36 C37 C38 F13 179.03(16) . .
F12 C37 C38 C39 -179.80(15) . .
C36 C37 C38 C39 -0.8(3) . .
F13 C38 C39 F14 1.6(3) . .
C37 C38 C39 F14 -178.53(16) . .
F13 C38 C39 C40 -178.26(16) . .
C37 C38 C39 C40 1.6(3) . .
F14 C39 C40 F15 0.9(2) . .
C38 C39 C40 F15 -179.24(15) . .
F14 C39 C40 C35 -179.87(16) . .
C38 C39 C40 C35 0.0(3) . .
C36 C35 C40 F15 177.01(14) . .
B1 C35 C40 F15 2.8(3) . .
C36 C35 C40 C39 -2.2(2) . .
B1 C35 C40 C39 -176.42(16) . .
C35 B1 C41 C46 130.60(17) . .
C23 B1 C41 C46 14.7(2) . .
C29 B1 C41 C46 -106.94(18) . .
C35 B1 C41 C42 -59.5(2) . .
C23 B1 C41 C42 -175.39(14) . .
C29 B1 C41 C42 62.97(17) . .
C46 C41 C42 F16 179.52(14) . .
B1 C41 C42 F16 8.2(2) . .
C46 C41 C42 C43 0.3(2) . .
B1 C41 C42 C43 -171.06(15) . .
F16 C42 C43 F17 0.5(2) . .
C41 C42 C43 F17 179.80(15) . .
F16 C42 C43 C44 -179.63(15) . .
C41 C42 C43 C44 -0.4(3) . .
F17 C43 C44 F18 -0.4(3) . .
C42 C43 C44 F18 179.76(15) . .
F17 C43 C44 C45 179.32(15) . .
C42 C43 C44 C45 -0.5(3) . .
F18 C44 C45 F19 0.6(3) . .
C43 C44 C45 F19 -179.16(15) . .
F18 C44 C45 C46 -178.83(15) . .
C43 C44 C45 C46 1.4(3) . .
C42 C41 C46 F20 -177.70(14) . .
B1 C41 C46 F20 -7.3(3) . .
C42 C41 C46 C45 0.7(2) . .
B1 C41 C46 C45 171.10(16) . .
F19 C45 C46 F20 -2.5(2) . .
C44 C45 C46 F20 176.90(15) . .
F19 C45 C46 C41 179.00(15) . .
C44 C45 C46 C41 -1.6(3) . .
