#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:29:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179020 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/18/4121891.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_4121891
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
'C56 H74 Cu2 N6 O4 S2, 2(C24 B F20), 1.29(C4 H8 O)'
_chemical_formula_sum            'C109.14 H84.29 B2 Cu2 F40 N6 O5.29 S2'
_chemical_formula_weight         2537.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                112.681(2)
_cell_angle_beta                 99.1365(17)
_cell_angle_gamma                108.1586(19)
_cell_formula_units_Z            1
_cell_length_a                   14.1218(3)
_cell_length_b                   15.1886(3)
_cell_length_c                   15.4437(3)
_cell_measurement_reflns_used    23910
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      71.96
_cell_measurement_theta_min      3.46
_cell_volume                     2753.21(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43222
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.899
_diffrn_reflns_theta_min         3.271
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.530
_exptl_crystal_description       'small needle'
_exptl_crystal_F_000             1283.4
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         10705
_refine_ls_number_restraints     784
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0581P)²+1.6279P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9596
_reflns_number_total             10705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja502974c_si_006.cif
_cod_data_source_block           3_sub2
_cod_depositor_comments
'Adding full bibliography for 4121890--4121895.cif.'
_cod_original_cell_volume        2753.20(11)
_cod_database_code               4121891
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36629(2) 0.90011(2) 0.34592(2) 0.02061(7) Uani 1 1 d D . . . .
S1 S 0.44268(3) 1.06385(3) 0.45868(3) 0.01880(9) Uani 1 1 d . . . . .
N1 N 0.280(3) 0.7760(8) 0.357(2) 0.0217(8) Uani 0.582(3) 1 d D U P A 1
C1 C 0.221(2) 0.7764(10) 0.416(2) 0.0233(7) Uani 0.582(3) 1 d D U P A 1
H1 H 0.2173 0.8401 0.4557 0.028 Uiso 0.582(3) 1 calc R U P A 1
C2 C 0.1664(13) 0.6882(8) 0.4227(11) 0.0279(7) Uani 0.582(3) 1 d D U P A 1
C3 C 0.1674(13) 0.5939(7) 0.3577(12) 0.0298(6) Uani 0.582(3) 1 d D U P A 1
C4 C 0.22745(18) 0.59110(16) 0.29420(16) 0.0254(4) Uani 0.582(3) 1 d D U P A 1
C5 C 0.2872(3) 0.6869(3) 0.3001(3) 0.0214(6) Uani 0.582(3) 1 d D U P A 1
C13 C 0.1027(8) 0.6928(10) 0.4930(7) 0.0350(16) Uani 0.582(3) 1 d D U P A 1
H13A H 0.1134 0.7655 0.5325 0.053 Uiso 0.582(3) 1 calc R U P A 1
H13B H 0.1254 0.6659 0.5370 0.053 Uiso 0.582(3) 1 calc R U P A 1
H13C H 0.0280 0.6502 0.4551 0.053 Uiso 0.582(3) 1 calc R U P A 1
O1 O 0.1093(7) 0.5035(6) 0.3590(5) 0.0404(15) Uani 0.582(3) 1 d D U P A 1
C14 C 0.1574(6) 0.4634(5) 0.4097(4) 0.0606(13) Uani 0.582(3) 1 d D U P A 1
H14A H 0.2147 0.4521 0.3852 0.091 Uiso 0.582(3) 1 calc R U P A 1
H14B H 0.1059 0.3967 0.3994 0.091 Uiso 0.582(3) 1 calc R U P A 1
H14C H 0.1859 0.5128 0.4805 0.091 Uiso 0.582(3) 1 calc R U P A 1
C15 C 0.227(3) 0.4901(10) 0.222(3) 0.0337(9) Uani 0.582(3) 1 d D U P A 1
H15A H 0.2068 0.4820 0.1546 0.051 Uiso 0.582(3) 1 calc R U P A 1
H15B H 0.1774 0.4313 0.2255 0.051 Uiso 0.582(3) 1 calc R U P A 1
H15C H 0.2980 0.4917 0.2383 0.051 Uiso 0.582(3) 1 calc R U P A 1
N1' N 0.286(7) 0.773(3) 0.360(7) 0.0217(8) Uani 0.106(2) 1 d D U P A 2
C1' C 0.222(9) 0.769(5) 0.416(8) 0.0233(7) Uani 0.106(2) 1 d D U P A 2
H1' H 0.2038 0.8266 0.4431 0.028 Uiso 0.106(2) 1 calc R U P A 2
C2' C 0.181(3) 0.6871(19) 0.437(2) 0.0279(7) Uani 0.106(2) 1 d D U P A 2
C3' C 0.2107(16) 0.6041(12) 0.3974(14) 0.0298(6) Uani 0.106(2) 1 d D U P A 2
C4' C 0.2693(15) 0.6022(12) 0.3327(14) 0.0254(4) Uani 0.106(2) 1 d D U P A 2
C5' C 0.299(3) 0.685(2) 0.310(3) 0.0214(6) Uani 0.106(2) 1 d D U P A 2
C13' C 0.093(4) 0.683(4) 0.483(4) 0.0350(16) Uani 0.106(2) 1 d D U P A 2
H13D H 0.1186 0.7434 0.5489 0.053 Uiso 0.106(2) 1 calc R U P A 2
H13E H 0.0690 0.6184 0.4901 0.053 Uiso 0.106(2) 1 calc R U P A 2
H13F H 0.0337 0.6833 0.4409 0.053 Uiso 0.106(2) 1 calc R U P A 2
O1' O 0.1877(13) 0.5274(11) 0.4277(11) 0.044(3) Uani 0.106(2) 1 d D U P A 2
C14' C 0.103(2) 0.4324(16) 0.366(2) 0.056(5) Uani 0.106(2) 1 d D U P A 2
H14D H 0.0373 0.4399 0.3727 0.084 Uiso 0.106(2) 1 calc R U P A 2
H14E H 0.1089 0.3793 0.3851 0.084 Uiso 0.106(2) 1 calc R U P A 2
H14F H 0.1016 0.4109 0.2974 0.084 Uiso 0.106(2) 1 calc R U P A 2
C15' C 0.3048(16) 0.5142(13) 0.2921(14) 0.0337(9) Uani 0.106(2) 1 d D U P A 2
H15D H 0.2610 0.4657 0.2231 0.051 Uiso 0.106(2) 1 calc R U P A 2
H15E H 0.2977 0.4766 0.3316 0.051 Uiso 0.106(2) 1 calc R U P A 2
H15F H 0.3784 0.5432 0.2952 0.051 Uiso 0.106(2) 1 calc R U P A 2
N1C N 0.280(5) 0.7756(15) 0.359(5) 0.0217(8) Uani 0.312(3) 1 d D U P A 3
C1C C 0.220(5) 0.7712(19) 0.418(4) 0.0233(7) Uani 0.312(3) 1 d D U P A 3
H1C H 0.2199 0.8352 0.4619 0.028 Uiso 0.312(3) 1 calc R U P A 3
C2C C 0.159(2) 0.6814(13) 0.420(2) 0.0279(7) Uani 0.312(3) 1 d D U P A 3
C3C C 0.162(2) 0.5889(12) 0.354(2) 0.0298(6) Uani 0.312(3) 1 d D U P A 3
C4C C 0.22745(18) 0.59110(16) 0.29420(16) 0.0254(4) Uani 0.312(3) 1 d D U P A 3
C5C C 0.2872(3) 0.6869(3) 0.3001(3) 0.0214(6) Uani 0.312(3) 1 d D U P A 3
C13C C 0.1187(16) 0.6935(19) 0.5078(13) 0.0350(16) Uani 0.312(3) 1 d D U P A 3
H13G H 0.1705 0.6964 0.5604 0.053 Uiso 0.312(3) 1 calc R U P A 3
H13H H 0.0521 0.6337 0.4871 0.053 Uiso 0.312(3) 1 calc R U P A 3
H13I H 0.1077 0.7582 0.5327 0.053 Uiso 0.312(3) 1 calc R U P A 3
O1C O 0.0942(12) 0.4934(12) 0.3402(11) 0.036(2) Uani 0.312(3) 1 d D U P A 3
C14C C -0.0120(8) 0.4653(6) 0.3225(8) 0.068(3) Uani 0.312(3) 1 d D U P A 3
H14G H -0.0254 0.4976 0.3851 0.102 Uiso 0.312(3) 1 calc R U P A 3
H14H H -0.0482 0.3890 0.2930 0.102 Uiso 0.312(3) 1 calc R U P A 3
H14I H -0.0381 0.4892 0.2770 0.102 Uiso 0.312(3) 1 calc R U P A 3
C15C C 0.226(6) 0.4906(18) 0.219(5) 0.0337(9) Uani 0.312(3) 1 d D U P A 3
H15G H 0.2169 0.4896 0.1547 0.051 Uiso 0.312(3) 1 calc R U P A 3
H15H H 0.1686 0.4309 0.2143 0.051 Uiso 0.312(3) 1 calc R U P A 3
H15I H 0.2933 0.4863 0.2407 0.051 Uiso 0.312(3) 1 calc R U P A 3
C6 C 0.35822(14) 0.69580(13) 0.23740(12) 0.0226(3) Uani 1 1 d D . . . .
H6A H 0.3840 0.6397 0.2234 0.027 Uiso 1 1 calc R U . A 1
H6B H 0.3173 0.6857 0.1734 0.027 Uiso 1 1 calc R U . A 1
C7 C 0.48612(13) 0.82694(13) 0.21352(12) 0.0203(3) Uani 1 1 d . . . . .
H7A H 0.4909 0.7658 0.1624 0.024 Uiso 1 1 calc R U . . .
H7B H 0.5576 0.8839 0.2469 0.024 Uiso 1 1 calc R U . . .
C8 C 0.41532(13) 0.86231(12) 0.16337(12) 0.0197(3) Uani 1 1 d . . . . .
C9 C 0.42717(13) 0.87072(13) 0.07848(12) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.36182(14) 0.90653(14) 0.03782(13) 0.0247(3) Uani 1 1 d . . . . .
C11 C 0.28992(14) 0.93585(14) 0.08144(13) 0.0238(3) Uani 1 1 d . . . . .
C12 C 0.28559(13) 0.92496(14) 0.16591(12) 0.0227(3) Uani 1 1 d . . . . .
H12 H 0.2371 0.9440 0.1969 0.027 Uiso 1 1 calc R U . . .
C16 C 0.50996(15) 0.84590(16) 0.03524(14) 0.0281(4) Uani 1 1 d . . . . .
H16A H 0.4862 0.7699 -0.0016 0.042 Uiso 1 1 calc R U . . .
H16B H 0.5758 0.8751 0.0888 0.042 Uiso 1 1 calc R U . . .
H16C H 0.5216 0.8766 -0.0096 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3172(2) 0.8213(3) -0.13449(17) 0.0618(8) Uani 1 1 d . . . . .
H17A H 0.3507 0.7740 -0.1331 0.093 Uiso 1 1 calc R U . . .
H17B H 0.3221 0.8342 -0.1914 0.093 Uiso 1 1 calc R U . . .
H17C H 0.2431 0.7893 -0.1401 0.093 Uiso 1 1 calc R U . . .
C18 C 0.22290(16) 0.97917(17) 0.03978(15) 0.0310(4) Uani 1 1 d . . . . .
H18A H 0.1682 0.9228 -0.0218 0.046 Uiso 1 1 calc R U . . .
H18B H 0.2669 1.0332 0.0261 0.046 Uiso 1 1 calc R U . . .
H18C H 0.1900 1.0098 0.0878 0.046 Uiso 1 1 calc R U . . .
C19 C 0.53621(13) 0.79631(13) 0.35261(12) 0.0210(3) Uani 1 1 d . . . . .
H19A H 0.5783 0.7678 0.3134 0.025 Uiso 1 1 calc R U . . .
H19B H 0.5066 0.7495 0.3807 0.025 Uiso 1 1 calc R U . . .
C20 C 0.39249(13) 1.09449(13) 0.56318(12) 0.0208(3) Uani 1 1 d . . . . .
H20A H 0.3209 1.0907 0.5414 0.025 Uiso 1 1 calc R U . . .
H20B H 0.3878 1.0421 0.5873 0.025 Uiso 1 1 calc R U . . .
C21 C 0.40105(13) 1.13023(13) 0.39724(12) 0.0203(3) Uani 1 1 d . . . . .
C22 C 0.30397(15) 1.13593(15) 0.38987(13) 0.0263(4) Uani 1 1 d . . . . .
H22 H 0.2595 1.1074 0.4211 0.032 Uiso 1 1 calc R U . . .
C23 C 0.27180(16) 1.18330(16) 0.33689(15) 0.0313(4) Uani 1 1 d . . . . .
H23 H 0.2065 1.1892 0.3342 0.038 Uiso 1 1 calc R U . . .
C24 C 0.33392(17) 1.22198(15) 0.28794(14) 0.0309(4) Uani 1 1 d . . . . .
C25 C 0.42934(17) 1.21342(16) 0.29441(15) 0.0322(4) Uani 1 1 d . . . . .
H25 H 0.4717 1.2387 0.2600 0.039 Uiso 1 1 calc R U . . .
C26 C 0.46592(15) 1.16923(14) 0.34940(13) 0.0266(4) Uani 1 1 d . . . . .
C27 C 0.2978(2) 1.2713(2) 0.22839(18) 0.0458(5) Uani 1 1 d . . . . .
H27A H 0.3592 1.3204 0.2244 0.069 Uiso 1 1 calc R U . . .
H27B H 0.2580 1.3089 0.2607 0.069 Uiso 1 1 calc R U . . .
H27C H 0.2529 1.2167 0.1615 0.069 Uiso 1 1 calc R U . . .
C28 C 0.57016(17) 1.1615(2) 0.35324(19) 0.0423(5) Uani 1 1 d . . . . .
H28A H 0.6094 1.1837 0.4217 0.063 Uiso 1 1 calc R U . . .
H28B H 0.6106 1.2068 0.3290 0.063 Uiso 1 1 calc R U . . .
H28C H 0.5583 1.0890 0.3115 0.063 Uiso 1 1 calc R U . . .
N2 N 0.44905(11) 0.79842(11) 0.28675(10) 0.0190(3) Uani 1 1 d . . . . .
N3 N 0.34618(11) 0.88895(11) 0.20656(10) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.36933(12) 0.91811(13) -0.04526(11) 0.0375(3) Uani 1 1 d . . . . .
B1 B -0.12256(15) 0.78212(15) 0.15809(14) 0.0208(4) Uani 1 1 d . . . . .
C29 C -0.03940(13) 0.74627(13) 0.10384(12) 0.0222(3) Uani 1 1 d . . . . .
C30 C 0.01913(13) 0.69628(14) 0.12886(13) 0.0237(3) Uani 1 1 d . . . . .
C31 C 0.07582(14) 0.65408(15) 0.07188(14) 0.0282(4) Uani 1 1 d . . . . .
C32 C 0.07877(15) 0.66331(16) -0.01278(15) 0.0315(4) Uani 1 1 d . . . . .
C33 C 0.02221(16) 0.71237(16) -0.04120(14) 0.0302(4) Uani 1 1 d . . . . .
C34 C -0.03610(14) 0.75015(14) 0.01535(13) 0.0251(4) Uani 1 1 d . . . . .
C35 C -0.23646(13) 0.68676(14) 0.07841(12) 0.0227(3) Uani 1 1 d . . . . .
C36 C -0.30982(14) 0.69301(15) 0.01237(13) 0.0256(4) Uani 1 1 d . . . . .
C37 C -0.40028(14) 0.60766(16) -0.05808(13) 0.0296(4) Uani 1 1 d . . . . .
C38 C -0.42025(14) 0.51032(15) -0.06515(13) 0.0308(4) Uani 1 1 d . . . . .
C39 C -0.34946(15) 0.49917(14) -0.00209(13) 0.0285(4) Uani 1 1 d . . . . .
C40 C -0.26050(14) 0.58576(14) 0.06620(13) 0.0252(4) Uani 1 1 d . . . . .
C41 C -0.11586(13) 0.89925(13) 0.17918(12) 0.0210(3) Uani 1 1 d . . . . .
C42 C -0.19056(13) 0.93103(14) 0.21480(12) 0.0218(3) Uani 1 1 d . . . . .
C43 C -0.18816(14) 1.02985(15) 0.24430(13) 0.0249(4) Uani 1 1 d . . . . .
C44 C -0.10762(15) 1.10465(14) 0.23900(13) 0.0259(4) Uani 1 1 d . . . . .
C45 C -0.03122(14) 1.07842(14) 0.20431(13) 0.0249(3) Uani 1 1 d . . . . .
C46 C -0.03573(13) 0.97881(14) 0.17729(12) 0.0231(3) Uani 1 1 d . . . . .
C47 C -0.10061(13) 0.79485(13) 0.27146(12) 0.0213(3) Uani 1 1 d . . . . .
C48 C -0.00190(14) 0.86274(13) 0.34169(13) 0.0229(3) Uani 1 1 d . . . . .
C49 C 0.02191(15) 0.88877(14) 0.44076(13) 0.0270(4) Uani 1 1 d . . . . .
C50 C -0.05488(17) 0.84572(16) 0.47520(13) 0.0309(4) Uani 1 1 d . . . . .
C51 C -0.15399(16) 0.77797(15) 0.40952(14) 0.0292(4) Uani 1 1 d . . . . .
C52 C -0.17495(14) 0.75499(13) 0.31080(13) 0.0232(3) Uani 1 1 d . . . . .
F1 F 0.02329(8) 0.68404(9) 0.21122(8) 0.0290(2) Uani 1 1 d . . . . .
F2 F 0.12683(9) 0.60224(10) 0.09844(9) 0.0371(3) Uani 1 1 d . . . . .
F3 F 0.13517(11) 0.62499(11) -0.06706(10) 0.0455(3) Uani 1 1 d . . . . .
F4 F 0.02347(11) 0.72168(11) -0.12442(9) 0.0405(3) Uani 1 1 d . . . . .
F5 F -0.09468(9) 0.79138(9) -0.02028(8) 0.0305(2) Uani 1 1 d . . . . .
F6 F -0.29661(8) 0.78498(9) 0.01219(8) 0.0299(2) Uani 1 1 d . . . . .
F7 F -0.46831(9) 0.61947(10) -0.11963(8) 0.0384(3) Uani 1 1 d . . . . .
F8 F -0.50737(9) 0.42681(10) -0.13275(8) 0.0397(3) Uani 1 1 d . . . . .
F9 F -0.36818(10) 0.40428(9) -0.00733(9) 0.0368(3) Uani 1 1 d . . . . .
F10 F -0.19380(9) 0.56853(8) 0.12411(8) 0.0295(2) Uani 1 1 d . . . . .
F11 F -0.27218(8) 0.86186(8) 0.22292(8) 0.0270(2) Uani 1 1 d . . . . .
F12 F -0.26332(9) 1.05400(9) 0.27980(9) 0.0335(2) Uani 1 1 d . . . . .
F13 F -0.10160(10) 1.20253(9) 0.26960(9) 0.0359(3) Uani 1 1 d . . . . .
F14 F 0.04832(9) 1.15087(9) 0.19930(9) 0.0345(3) Uani 1 1 d . . . . .
F15 F 0.04591(8) 0.96300(9) 0.14959(8) 0.0294(2) Uani 1 1 d . . . . .
F16 F 0.07714(8) 0.90886(8) 0.31373(8) 0.0285(2) Uani 1 1 d . . . . .
F17 F 0.11936(9) 0.95607(9) 0.50466(8) 0.0359(3) Uani 1 1 d . . . . .
F18 F -0.03404(11) 0.86982(12) 0.57158(9) 0.0463(3) Uani 1 1 d . . . . .
F19 F -0.23035(11) 0.73561(11) 0.44164(9) 0.0426(3) Uani 1 1 d . . . . .
F20 F -0.27561(8) 0.69084(8) 0.25363(8) 0.0290(2) Uani 1 1 d . . . . .
O1S O 0.7600(2) 0.3742(2) 0.3320(2) 0.0583(8) Uani 0.643(4) 1 d . . P B 2
C1S C 0.8599(3) 0.4291(3) 0.3256(3) 0.0512(10) Uani 0.643(4) 1 d . . P B 2
H1S1 H 0.8780 0.3810 0.2732 0.061 Uiso 0.643(4) 1 calc R U P B 2
H1S2 H 0.9162 0.4612 0.3894 0.061 Uiso 0.643(4) 1 calc R U P B 2
C2S C 0.8468(3) 0.5106(3) 0.3013(3) 0.0486(9) Uani 0.643(4) 1 d . . P B 2
H2S1 H 0.8870 0.5220 0.2567 0.058 Uiso 0.643(4) 1 calc R U P B 2
H2S2 H 0.8702 0.5777 0.3619 0.058 Uiso 0.643(4) 1 calc R U P B 2
C3S C 0.7318(3) 0.4667(3) 0.2510(3) 0.0541(11) Uani 0.643(4) 1 d . . P B 2
H3S1 H 0.7077 0.5229 0.2576 0.065 Uiso 0.643(4) 1 calc R U P B 2
H3S2 H 0.7127 0.4181 0.1799 0.065 Uiso 0.643(4) 1 calc R U P B 2
C4S C 0.6878(4) 0.4118(4) 0.3042(4) 0.0617(12) Uani 0.643(4) 1 d . . P B 2
H4S1 H 0.6779 0.4600 0.3634 0.074 Uiso 0.643(4) 1 calc R U P B 2
H4S2 H 0.6189 0.3532 0.2610 0.074 Uiso 0.643(4) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Cu1 N3 117.4(10) . .
N1C Cu1 N3 118.4(19) . .
N1' Cu1 N3 119(3) . .
N1 Cu1 S1 128.9(6) . .
N1C Cu1 S1 128.0(12) . .
N1' Cu1 S1 128(2) . .
N3 Cu1 S1 110.49(4) . .
N1 Cu1 N2 81.2(5) . .
N1C Cu1 N2 81.6(9) . .
N1' Cu1 N2 79.2(11) . .
N3 Cu1 N2 79.47(5) . .
S1 Cu1 N2 125.29(4) . .
C21 S1 C20 103.35(8) . .
C21 S1 Cu1 103.26(5) . .
C20 S1 Cu1 114.60(6) . .
C1 N1 C5 119.7(8) . .
C1 N1 Cu1 125.4(7) . .
C5 N1 Cu1 114.9(6) . .
N1 C1 C2 122.5(9) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 117.2(7) . .
C1 C2 C13 120.6(8) . .
C3 C2 C13 122.0(8) . .
O1 C3 C4 119.9(7) . .
O1 C3 C2 118.7(7) . .
C4 C3 C2 121.3(6) . .
C3 C4 C5 116.3(4) . .
C3 C4 C15 122.2(8) . .
C5 C4 C15 121.5(8) . .
N1 C5 C4 122.5(5) . .
N1 C5 C6 115.3(5) . .
C4 C5 C6 122.0(2) . .
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 . .
C3 O1 C14 120.1(10) . .
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 . .
C1' N1' C5' 117.3(17) . .
C1' N1' Cu1 126.3(18) . .
C5' N1' Cu1 116.5(17) . .
N1' C1' C2' 125(2) . .
N1' C1' H1' 117.3 . .
C2' C1' H1' 117.3 . .
C1' C2' C3' 115.3(16) . .
C1' C2' C13' 119(2) . .
C3' C2' C13' 124(2) . .
O1' C3' C4' 120.0(13) . .
O1' C3' C2' 119.4(14) . .
C4' C3' C2' 120.4(13) . .
C5' C4' C3' 118.9(12) . .
C5' C4' C15' 120.7(14) . .
C3' C4' C15' 120.3(12) . .
N1' C5' C4' 121.0(18) . .
N1' C5' C6 111.4(18) . .
C4' C5' C6 127.4(17) . .
C2' C13' H13D 109.5 . .
C2' C13' H13E 109.5 . .
H13D C13' H13E 109.5 . .
C2' C13' H13F 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
C3' O1' C14' 118.6(17) . .
O1' C14' H14D 109.5 . .
O1' C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
O1' C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
C4' C15' H15D 109.5 . .
C4' C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C4' C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
C1C N1C Cu1 128.7(12) . .
N1C C1C C2C 125.5(15) . .
N1C C1C H1C 117.3 . .
C2C C1C H1C 117.3 . .
C1C C2C C3C 115.4(12) . .
C1C C2C C13C 118.0(16) . .
C3C C2C C13C 124.4(16) . .
O1C C3C C2C 120.2(12) . .
C2C C13C H13G 109.5 . .
C2C C13C H13H 109.5 . .
H13G C13C H13H 109.5 . .
C2C C13C H13I 109.5 . .
H13G C13C H13I 109.5 . .
H13H C13C H13I 109.5 . .
C14C O1C C3C 123.1(19) . .
O1C C14C H14G 109.5 . .
O1C C14C H14H 109.5 . .
H14G C14C H14H 109.5 . .
O1C C14C H14I 109.5 . .
H14G C14C H14I 109.5 . .
H14H C14C H14I 109.5 . .
H15G C15C H15H 109.5 . .
H15G C15C H15I 109.5 . .
H15H C15C H15I 109.5 . .
N2 C6 C5 111.99(19) . .
N2 C6 C5' 109.5(14) . .
N2 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
N2 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N2 C7 C8 113.27(13) . .
N2 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
N2 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
N3 C8 C9 122.84(15) . .
N3 C8 C7 117.31(14) . .
C9 C8 C7 119.77(15) . .
C10 C9 C8 116.86(15) . .
C10 C9 C16 121.68(16) . .
C8 C9 C16 121.42(15) . .
O2 C10 C9 120.46(16) . .
O2 C10 C11 117.80(16) . .
C9 C10 C11 121.69(16) . .
C12 C11 C10 116.37(16) . .
C12 C11 C18 122.15(16) . .
C10 C11 C18 121.47(16) . .
N3 C12 C11 123.73(16) . .
N3 C12 H12 118.1 . .
C11 C12 H12 118.1 . .
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 111.50(13) . 2_676
N2 C19 H19A 109.3 . .
C20 C19 H19A 109.3 2_676 .
N2 C19 H19B 109.3 . .
C20 C19 H19B 109.3 2_676 .
H19A C19 H19B 108.0 . .
C19 C20 S1 111.07(12) 2_676 .
C19 C20 H20A 109.4 2_676 .
S1 C20 H20A 109.4 . .
C19 C20 H20B 109.4 2_676 .
S1 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C22 C21 C26 120.53(16) . .
C22 C21 S1 121.74(13) . .
C26 C21 S1 117.53(13) . .
C21 C22 C23 120.14(17) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 120.72(18) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C25 118.18(17) . .
C23 C24 C27 120.73(19) . .
C25 C24 C27 121.09(19) . .
C24 C25 C26 122.81(18) . .
C24 C25 H25 118.6 . .
C26 C25 H25 118.6 . .
C21 C26 C25 117.57(17) . .
C21 C26 C28 121.98(16) . .
C25 C26 C28 120.43(17) . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C7 N2 C6 110.93(13) . .
C7 N2 C19 109.47(13) . .
C6 N2 C19 110.31(13) . .
C7 N2 Cu1 104.76(9) . .
C6 N2 Cu1 98.87(9) . .
C19 N2 Cu1 121.90(10) . .
C8 N3 C12 118.49(14) . .
C8 N3 Cu1 114.94(11) . .
C12 N3 Cu1 125.21(11) . .
C10 O2 C17 112.70(18) . .
C41 B1 C47 100.61(13) . .
C41 B1 C29 115.41(14) . .
C47 B1 C29 113.32(13) . .
C41 B1 C35 113.00(14) . .
C47 B1 C35 114.14(14) . .
C29 B1 C35 101.00(13) . .
C30 C29 C34 113.42(15) . .
C30 C29 B1 126.09(16) . .
C34 C29 B1 119.74(15) . .
F1 C30 C29 121.30(15) . .
F1 C30 C31 115.13(15) . .
C29 C30 C31 123.57(17) . .
F2 C31 C32 119.47(17) . .
F2 C31 C30 120.22(17) . .
C32 C31 C30 120.30(17) . .
F3 C32 C31 120.79(18) . .
F3 C32 C33 120.57(18) . .
C31 C32 C33 118.64(17) . .
F4 C33 C32 119.61(17) . .
F4 C33 C34 120.92(17) . .
C32 C33 C34 119.47(18) . .
F5 C34 C33 116.17(16) . .
F5 C34 C29 119.29(15) . .
C33 C34 C29 124.52(17) . .
C36 C35 C40 113.50(16) . .
C36 C35 B1 126.81(16) . .
C40 C35 B1 119.35(15) . .
F6 C36 C35 121.06(16) . .
F6 C36 C37 115.14(16) . .
C35 C36 C37 123.80(18) . .
F7 C37 C38 119.59(17) . .
F7 C37 C36 120.65(19) . .
C38 C37 C36 119.76(18) . .
F8 C38 C37 120.65(18) . .
F8 C38 C39 120.36(19) . .
C37 C38 C39 119.00(17) . .
F9 C39 C40 120.82(18) . .
F9 C39 C38 119.86(17) . .
C40 C39 C38 119.31(18) . .
F10 C40 C39 116.00(17) . .
F10 C40 C35 119.40(15) . .
C39 C40 C35 124.60(17) . .
C46 C41 C42 112.92(16) . .
C46 C41 B1 127.53(15) . .
C42 C41 B1 119.07(15) . .
F11 C42 C43 115.82(15) . .
F11 C42 C41 119.33(15) . .
C43 C42 C41 124.85(17) . .
F12 C43 C44 120.04(16) . .
F12 C43 C42 120.58(17) . .
C44 C43 C42 119.38(16) . .
F13 C44 C43 120.79(16) . .
F13 C44 C45 120.40(17) . .
C43 C44 C45 118.78(16) . .
F14 C45 C44 119.45(16) . .
F14 C45 C46 120.68(16) . .
C44 C45 C46 119.85(17) . .
F15 C46 C45 115.09(16) . .
F15 C46 C41 120.71(15) . .
C45 C46 C41 124.18(16) . .
C52 C47 C48 113.45(16) . .
C52 C47 B1 126.64(15) . .
C48 C47 B1 119.35(15) . .
F16 C48 C49 115.99(16) . .
F16 C48 C47 119.58(15) . .
C49 C48 C47 124.42(17) . .
F17 C49 C50 119.52(16) . .
F17 C49 C48 121.03(18) . .
C50 C49 C48 119.45(17) . .
F18 C50 C51 120.25(19) . .
F18 C50 C49 120.80(18) . .
C51 C50 C49 118.95(17) . .
F19 C51 C50 119.96(17) . .
F19 C51 C52 120.29(18) . .
C50 C51 C52 119.74(18) . .
F20 C52 C51 114.84(16) . .
F20 C52 C47 121.18(15) . .
C51 C52 C47 123.98(17) . .
C4S O1S C1S 109.2(3) . .
O1S C1S C2S 105.4(3) . .
O1S C1S H1S1 110.7 . .
C2S C1S H1S1 110.7 . .
O1S C1S H1S2 110.7 . .
C2S C1S H1S2 110.7 . .
H1S1 C1S H1S2 108.8 . .
C1S C2S C3S 103.4(3) . .
C1S C2S H2S1 111.1 . .
C3S C2S H2S1 111.1 . .
C1S C2S H2S2 111.1 . .
C3S C2S H2S2 111.1 . .
H2S1 C2S H2S2 109.1 . .
C4S C3S C2S 102.6(4) . .
C4S C3S H3S1 111.2 . .
C2S C3S H3S1 111.2 . .
C4S C3S H3S2 111.2 . .
C2S C3S H3S2 111.2 . .
H3S1 C3S H3S2 109.2 . .
O1S C4S C3S 106.5(3) . .
O1S C4S H4S1 110.4 . .
C3S C4S H4S1 110.4 . .
O1S C4S H4S2 110.4 . .
C3S C4S H4S2 110.4 . .
H4S1 C4S H4S2 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.981(9) .
Cu1 N1C 2.011(15) .
Cu1 N1' 2.027(19) .
Cu1 N3 2.0582(14) .
Cu1 S1 2.1847(5) .
Cu1 N2 2.2275(13) .
S1 C21 1.7868(16) .
S1 C20 1.8202(17) .
N1 C1 1.337(7) .
N1 C5 1.342(7) .
C1 C2 1.374(8) .
C1 H1 0.9500 .
C2 C3 1.401(7) .
C2 C13 1.512(8) .
C3 O1 1.373(7) .
C3 C4 1.392(6) .
C4 C5 1.394(3) .
C4 C15 1.509(7) .
C5 C6 1.513(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O1 C14 1.379(12) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
N1' C1' 1.346(15) .
N1' C5' 1.355(15) .
C1' C2' 1.383(16) .
C1' H1' 0.9500 .
C2' C3' 1.403(14) .
C2' C13' 1.521(16) .
C3' O1' 1.384(14) .
C3' C4' 1.394(13) .
C4' C5' 1.390(14) .
C4' C15' 1.518(14) .
C5' C6 1.528(18) .
C13' H13D 0.9800 .
C13' H13E 0.9800 .
C13' H13F 0.9800 .
O1' C14' 1.388(18) .
C14' H14D 0.9800 .
C14' H14E 0.9800 .
C14' H14F 0.9800 .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
N1C C1C 1.339(12) .
C1C C2C 1.383(13) .
C1C H1C 0.9500 .
C2C C3C 1.401(12) .
C2C C13C 1.528(13) .
C3C O1C 1.379(12) .
C13C H13G 0.9800 .
C13C H13H 0.9800 .
C13C H13I 0.9800 .
O1C C14C 1.373(17) .
C14C H14G 0.9800 .
C14C H14H 0.9800 .
C14C H14I 0.9800 .
C15C H15G 0.9800 .
C15C H15H 0.9800 .
C15C H15I 0.9800 .
C6 N2 1.477(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.472(2) .
C7 C8 1.516(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N3 1.344(2) .
C8 C9 1.396(2) .
C9 C10 1.391(2) .
C9 C16 1.511(2) .
C10 O2 1.376(2) .
C10 C11 1.397(2) .
C11 C12 1.385(2) .
C11 C18 1.505(2) .
C12 N3 1.346(2) .
C12 H12 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 O2 1.430(3) .
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 1.484(2) .
C19 C20 1.528(2) 2_676
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C19 1.528(2) 2_676
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.390(2) .
C21 C26 1.396(2) .
C22 C23 1.390(3) .
C22 H22 0.9500 .
C23 C24 1.385(3) .
C23 H23 0.9500 .
C24 C25 1.385(3) .
C24 C27 1.513(3) .
C25 C26 1.398(3) .
C25 H25 0.9500 .
C26 C28 1.507(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
B1 C41 1.649(3) .
B1 C47 1.652(2) .
B1 C29 1.654(2) .
B1 C35 1.657(2) .
C29 C30 1.388(2) .
C29 C34 1.398(2) .
C30 F1 1.350(2) .
C30 C31 1.391(3) .
C31 F2 1.347(2) .
C31 C32 1.373(3) .
C32 F3 1.342(2) .
C32 C33 1.378(3) .
C33 F4 1.348(2) .
C33 C34 1.381(3) .
C34 F5 1.350(2) .
C35 C36 1.387(2) .
C35 C40 1.391(3) .
C36 F6 1.351(2) .
C36 C37 1.391(3) .
C37 F7 1.344(2) .
C37 C38 1.372(3) .
C38 F8 1.346(2) .
C38 C39 1.378(3) .
C39 F9 1.349(2) .
C39 C40 1.378(3) .
C40 F10 1.350(2) .
C41 C46 1.388(3) .
C41 C42 1.395(2) .
C42 F11 1.357(2) .
C42 C43 1.378(3) .
C43 F12 1.354(2) .
C43 C44 1.374(3) .
C44 F13 1.344(2) .
C44 C45 1.377(3) .
C45 F14 1.342(2) .
C45 C46 1.383(3) .
C46 F15 1.349(2) .
C47 C52 1.388(2) .
C47 C48 1.394(2) .
C48 F16 1.350(2) .
C48 C49 1.378(3) .
C49 F17 1.352(2) .
C49 C50 1.377(3) .
C50 F18 1.345(2) .
C50 C51 1.376(3) .
C51 F19 1.344(2) .
C51 C52 1.384(3) .
C52 F20 1.351(2) .
O1S C4S 1.402(5) .
O1S C1S 1.438(5) .
C1S C2S 1.478(5) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.487(6) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.457(6) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
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
C5 N1 C1 C2 0(5) . .
Cu1 N1 C1 C2 -178(3) . .
N1 C1 C2 C3 -5(4) . .
N1 C1 C2 C13 179(3) . .
C1 C2 C3 O1 -177(2) . .
C13 C2 C3 O1 -1(3) . .
C1 C2 C3 C4 4(3) . .
C13 C2 C3 C4 -179.3(17) . .
O1 C3 C4 C5 -177.7(11) . .
C2 C3 C4 C5 1(2) . .
O1 C3 C4 C15 3(3) . .
C2 C3 C4 C15 -178(3) . .
C1 N1 C5 C4 6(4) . .
Cu1 N1 C5 C4 -176.3(11) . .
C1 N1 C5 C6 -178(3) . .
Cu1 N1 C5 C6 -1(3) . .
C3 C4 C5 N1 -6(2) . .
C15 C4 C5 N1 173(3) . .
C3 C4 C5 C6 178.4(11) . .
C15 C4 C5 C6 -2(2) . .
C4 C3 O1 C14 79.2(18) . .
C2 C3 O1 C14 -99.4(17) . .
C5' N1' C1' C2' 10(18) . .
Cu1 N1' C1' C2' -169(8) . .
N1' C1' C2' C3' 1(15) . .
N1' C1' C2' C13' -168(10) . .
C1' C2' C3' O1' 169(7) . .
C13' C2' C3' O1' -23(5) . .
C1' C2' C3' C4' -6(7) . .
C13' C2' C3' C4' 162(4) . .
O1' C3' C4' C5' -174(3) . .
C2' C3' C4' C5' 1(4) . .
O1' C3' C4' C15' 2(3) . .
C2' C3' C4' C15' 178(2) . .
C1' N1' C5' C4' -15(12) . .
Cu1 N1' C5' C4' 164(4) . .
C1' N1' C5' C6 171(9) . .
Cu1 N1' C5' C6 -10(8) . .
C3' C4' C5' N1' 10(7) . .
C15' C4' C5' N1' -167(6) . .
C3' C4' C5' C6 -177(3) . .
C15' C4' C5' C6 7(5) . .
C4' C3' O1' C14' -83(3) . .
C2' C3' O1' C14' 102(3) . .
Cu1 N1C C1C C2C 177(5) . .
N1C C1C C2C C3C 0(9) . .
N1C C1C C2C C13C 164(6) . .
C1C C2C C3C O1C -172(4) . .
C13C C2C C3C O1C 25(5) . .
C2C C3C O1C C14C 48(4) . .
N1 C5 C6 N2 33.4(19) . .
C4 C5 C6 N2 -150.9(3) . .
N1 C5 C6 C5' 108(9) . .
C4 C5 C6 C5' -76(8) . .
N1' C5' C6 N2 45(5) . .
C4' C5' C6 N2 -129(4) . .
N1' C5' C6 C5 -63(9) . .
C4' C5' C6 C5 122(12) . .
N2 C7 C8 N3 16.4(2) . .
N2 C7 C8 C9 -166.55(14) . .
N3 C8 C9 C10 -1.3(3) . .
C7 C8 C9 C10 -178.16(15) . .
N3 C8 C9 C16 176.47(16) . .
C7 C8 C9 C16 -0.4(2) . .
C8 C9 C10 O2 179.29(16) . .
C16 C9 C10 O2 1.5(3) . .
C8 C9 C10 C11 1.9(3) . .
C16 C9 C10 C11 -175.82(17) . .
O2 C10 C11 C12 -178.90(16) . .
C9 C10 C11 C12 -1.5(3) . .
O2 C10 C11 C18 -0.3(3) . .
C9 C10 C11 C18 177.16(18) . .
C10 C11 C12 N3 0.3(3) . .
C18 C11 C12 N3 -178.31(17) . .
C21 S1 C20 C19 -79.90(12) . 2_676
Cu1 S1 C20 C19 168.51(9) . 2_676
C20 S1 C21 C22 -37.60(16) . .
Cu1 S1 C21 C22 82.11(14) . .
C20 S1 C21 C26 147.55(14) . .
Cu1 S1 C21 C26 -92.74(13) . .
C26 C21 C22 C23 -1.8(3) . .
S1 C21 C22 C23 -176.50(14) . .
C21 C22 C23 C24 2.3(3) . .
C22 C23 C24 C25 -0.9(3) . .
C22 C23 C24 C27 178.6(2) . .
C23 C24 C25 C26 -1.1(3) . .
C27 C24 C25 C26 179.4(2) . .
C22 C21 C26 C25 -0.1(3) . .
S1 C21 C26 C25 174.79(14) . .
C22 C21 C26 C28 -178.14(19) . .
S1 C21 C26 C28 -3.2(3) . .
C24 C25 C26 C21 1.6(3) . .
C24 C25 C26 C28 179.7(2) . .
C8 C7 N2 C6 75.10(16) . .
C8 C7 N2 C19 -162.94(13) . .
C8 C7 N2 Cu1 -30.65(15) . .
C5 C6 N2 C7 -152.23(16) . .
C5' C6 N2 C7 -161.0(14) . .
C5 C6 N2 C19 86.30(19) . .
C5' C6 N2 C19 77.6(14) . .
C5 C6 N2 Cu1 -42.61(17) . .
C5' C6 N2 Cu1 -51.3(14) . .
C20 C19 N2 C7 83.54(16) 2_676 .
C20 C19 N2 C6 -154.12(13) 2_676 .
C20 C19 N2 Cu1 -39.04(18) 2_676 .
C9 C8 N3 C12 0.2(2) . .
C7 C8 N3 C12 177.15(15) . .
C9 C8 N3 Cu1 -167.15(13) . .
C7 C8 N3 Cu1 9.78(19) . .
C11 C12 N3 C8 0.3(3) . .
C11 C12 N3 Cu1 166.25(13) . .
C9 C10 O2 C17 79.6(2) . .
C11 C10 O2 C17 -102.9(2) . .
C41 B1 C29 C30 137.08(17) . .
C47 B1 C29 C30 21.8(2) . .
C35 B1 C29 C30 -100.70(19) . .
C41 B1 C29 C34 -53.5(2) . .
C47 B1 C29 C34 -168.76(15) . .
C35 B1 C29 C34 68.72(19) . .
C34 C29 C30 F1 -178.91(15) . .
B1 C29 C30 F1 -8.9(3) . .
C34 C29 C30 C31 0.1(3) . .
B1 C29 C30 C31 170.08(17) . .
F1 C30 C31 F2 2.2(3) . .
C29 C30 C31 F2 -176.83(16) . .
F1 C30 C31 C32 -178.93(17) . .
C29 C30 C31 C32 2.0(3) . .
F2 C31 C32 F3 -2.7(3) . .
C30 C31 C32 F3 178.46(18) . .
F2 C31 C32 C33 177.05(17) . .
C30 C31 C32 C33 -1.8(3) . .
F3 C32 C33 F4 0.1(3) . .
C31 C32 C33 F4 -179.58(18) . .
F3 C32 C33 C34 179.32(18) . .
C31 C32 C33 C34 -0.4(3) . .
F4 C33 C34 F5 3.2(3) . .
C32 C33 C34 F5 -175.99(17) . .
F4 C33 C34 C29 -178.14(17) . .
C32 C33 C34 C29 2.7(3) . .
C30 C29 C34 F5 176.20(16) . .
B1 C29 C34 F5 5.5(3) . .
C30 C29 C34 C33 -2.4(3) . .
B1 C29 C34 C33 -173.15(18) . .
C41 B1 C35 C36 18.0(2) . .
C47 B1 C35 C36 132.19(17) . .
C29 B1 C35 C36 -105.87(18) . .
C41 B1 C35 C40 -169.09(15) . .
C47 B1 C35 C40 -54.9(2) . .
C29 B1 C35 C40 67.03(18) . .
C40 C35 C36 F6 -177.93(15) . .
B1 C35 C36 F6 -4.7(3) . .
C40 C35 C36 C37 1.4(2) . .
B1 C35 C36 C37 174.70(16) . .
F6 C36 C37 F7 -0.8(2) . .
C35 C36 C37 F7 179.77(16) . .
F6 C36 C37 C38 178.96(15) . .
C35 C36 C37 C38 -0.4(3) . .
F7 C37 C38 F8 -0.3(3) . .
C36 C37 C38 F8 179.93(16) . .
F7 C37 C38 C39 179.52(16) . .
C36 C37 C38 C39 -0.3(3) . .
F8 C38 C39 F9 -0.8(3) . .
C37 C38 C39 F9 179.41(16) . .
F8 C38 C39 C40 179.66(16) . .
C37 C38 C39 C40 -0.1(3) . .
F9 C39 C40 F10 1.7(2) . .
C38 C39 C40 F10 -178.74(15) . .
F9 C39 C40 C35 -178.23(16) . .
C38 C39 C40 C35 1.3(3) . .
C36 C35 C40 F10 178.17(15) . .
B1 C35 C40 F10 4.4(2) . .
C36 C35 C40 C39 -1.9(3) . .
B1 C35 C40 C39 -175.70(16) . .
C47 B1 C41 C46 106.96(18) . .
C29 B1 C41 C46 -15.4(2) . .
C35 B1 C41 C46 -130.93(17) . .
C47 B1 C41 C42 -64.50(18) . .
C29 B1 C41 C42 173.16(14) . .
C35 B1 C41 C42 57.6(2) . .
C46 C41 C42 F11 -178.48(14) . .
B1 C41 C42 F11 -5.8(2) . .
C46 C41 C42 C43 0.8(2) . .
B1 C41 C42 C43 173.49(16) . .
F11 C42 C43 F12 0.7(2) . .
C41 C42 C43 F12 -178.69(15) . .
F11 C42 C43 C44 179.57(15) . .
C41 C42 C43 C44 0.2(3) . .
F12 C43 C44 F13 0.6(3) . .
C42 C43 C44 F13 -178.29(15) . .
F12 C43 C44 C45 178.81(15) . .
C42 C43 C44 C45 -0.1(3) . .
F13 C44 C45 F14 -1.4(3) . .
C43 C44 C45 F14 -179.57(16) . .
F13 C44 C45 C46 177.06(15) . .
C43 C44 C45 C46 -1.1(3) . .
F14 C45 C46 F15 2.0(2) . .
C44 C45 C46 F15 -176.45(15) . .
F14 C45 C46 C41 -179.17(15) . .
C44 C45 C46 C41 2.4(3) . .
C42 C41 C46 F15 176.64(14) . .
B1 C41 C46 F15 4.7(3) . .
C42 C41 C46 C45 -2.2(2) . .
B1 C41 C46 C45 -174.05(16) . .
C41 B1 C47 C52 103.54(18) . .
C29 B1 C47 C52 -132.67(17) . .
C35 B1 C47 C52 -17.8(2) . .
C41 B1 C47 C48 -67.24(18) . .
C29 B1 C47 C48 56.6(2) . .
C35 B1 C47 C48 171.45(15) . .
C52 C47 C48 F16 -178.60(14) . .
B1 C47 C48 F16 -6.7(2) . .
C52 C47 C48 C49 0.3(2) . .
B1 C47 C48 C49 172.21(16) . .
F16 C48 C49 F17 -0.5(2) . .
C47 C48 C49 F17 -179.36(15) . .
F16 C48 C49 C50 179.38(15) . .
C47 C48 C49 C50 0.5(3) . .
F17 C49 C50 F18 0.0(3) . .
C48 C49 C50 F18 -179.87(16) . .
F17 C49 C50 C51 179.48(16) . .
C48 C49 C50 C51 -0.4(3) . .
F18 C50 C51 F19 0.0(3) . .
C49 C50 C51 F19 -179.53(16) . .
F18 C50 C51 C52 179.02(17) . .
C49 C50 C51 C52 -0.5(3) . .
F19 C51 C52 F20 1.5(2) . .
C50 C51 C52 F20 -177.58(16) . .
F19 C51 C52 C47 -179.64(16) . .
C50 C51 C52 C47 1.3(3) . .
C48 C47 C52 F20 177.67(15) . .
B1 C47 C52 F20 6.4(3) . .
C48 C47 C52 C51 -1.2(2) . .
B1 C47 C52 C51 -172.41(17) . .
C4S O1S C1S C2S 5.4(5) . .
O1S C1S C2S C3S -25.4(4) . .
C1S C2S C3S C4S 35.3(5) . .
C1S O1S C4S C3S 17.4(5) . .
C2S C3S C4S O1S -32.8(5) . .
