#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:05:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179501 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/98/4339811.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_4339811
loop_
_publ_author_name
'Zhou, Lei'
'Powell, Douglas'
'Nicholas, Kenneth M.'
_publ_section_title
;
 Tripodal bis(imidazole) thioether copper(I) complexes: mimics of the
 Cu(M) site of copper hydroxylase enzymes.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7789
_journal_page_last               7799
_journal_paper_doi               10.1021/ic700447k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C76 H76 Cu2 N8 O4 S2, 2(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C80 H80 Cl4 Cu2 F6 N8 O10 S4'
_chemical_formula_weight         1824.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.451(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.518(2)
_cell_length_b                   18.331(3)
_cell_length_c                   17.942(3)
_cell_measurement_reflns_used    7412
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.54
_cell_volume                     4380.5(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39033
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.8993
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8620
_refine_ls_number_restraints     622
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1800P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                6584
_reflns_number_total             8620
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic700447k-file002.cif
_cod_data_source_block           06073
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4339811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40062(3) 0.50006(2) 0.42746(3) 0.0334(2) Uani 1 1 d . . .
S1 S 0.27281(10) 0.48677(9) 0.51425(8) 0.0578(4) Uani 1 1 d D . .
O1 O 0.50013(18) 0.4350(2) 0.50082(19) 0.0545(10) Uani 1 1 d . . .
N1 N 0.3090(2) 0.42682(16) 0.35804(18) 0.0280(6) Uani 1 1 d . . .
C2 C 0.3301(3) 0.3565(2) 0.3411(2) 0.0318(8) Uani 1 1 d . A .
C3 C 0.2424(3) 0.3197(2) 0.3054(2) 0.0338(8) Uani 1 1 d . . .
N4 N 0.1664(2) 0.36798(17) 0.30121(18) 0.0305(6) Uani 1 1 d . A .
C5 C 0.2101(3) 0.43264(19) 0.3335(2) 0.0276(7) Uani 1 1 d . A .
C6 C 0.1557(3) 0.49900(17) 0.3482(2) 0.0280(8) Uani 1 1 d . . .
C7 C 0.2104(3) 0.56987(19) 0.3434(2) 0.0293(7) Uani 1 1 d . A .
N8 N 0.1675(2) 0.63630(17) 0.3233(2) 0.0335(7) Uani 1 1 d . . .
C9 C 0.2416(3) 0.6856(2) 0.3271(3) 0.0360(8) Uani 1 1 d . A .
C10 C 0.3281(3) 0.6469(2) 0.3493(3) 0.0390(9) Uani 1 1 d . . .
N11 N 0.3080(2) 0.57479(17) 0.3607(2) 0.0315(7) Uani 1 1 d . A .
C12 C 0.4352(5) 0.3342(5) 0.3567(5) 0.033(2) Uani 0.613(8) 1 d PDU A 1
C13 C 0.4918(5) 0.3798(4) 0.3301(4) 0.052(2) Uani 0.613(8) 1 d PDU A 1
H13 H 0.4630 0.4232 0.3013 0.062 Uiso 0.613(8) 1 calc PR A 1
C14 C 0.5905(4) 0.3622(4) 0.3457(5) 0.068(2) Uani 0.613(8) 1 d PDU A 1
H14 H 0.6292 0.3934 0.3272 0.082 Uiso 0.613(8) 1 calc PR A 1
C15 C 0.6328(4) 0.2993(4) 0.3881(4) 0.062(2) Uani 0.613(8) 1 d PDU A 1
H15 H 0.7007 0.2876 0.3993 0.075 Uiso 0.613(8) 1 calc PR A 1
C16 C 0.5760(6) 0.2534(5) 0.4142(5) 0.063(3) Uani 0.613(8) 1 d PDU A 1
H16 H 0.6048 0.2099 0.4428 0.076 Uiso 0.613(8) 1 calc PR A 1
C17 C 0.4774(6) 0.2709(5) 0.3987(6) 0.056(3) Uani 0.613(8) 1 d PDU A 1
H17 H 0.4385 0.2395 0.4168 0.067 Uiso 0.613(8) 1 calc PR A 1
C12' C 0.4297(10) 0.3292(12) 0.3526(12) 0.077(8) Uani 0.387(8) 1 d PDU A 2
C13' C 0.4756(11) 0.3481(11) 0.3010(10) 0.123(10) Uani 0.387(8) 1 d PDU A 2
H13' H 0.4476 0.3855 0.2617 0.148 Uiso 0.387(8) 1 calc PR A 2
C14' C 0.5623(11) 0.3128(12) 0.3065(10) 0.117(7) Uani 0.387(8) 1 d PDU A 2
H14' H 0.5938 0.3258 0.2711 0.141 Uiso 0.387(8) 1 calc PR A 2
C15' C 0.6031(11) 0.2584(9) 0.3637(12) 0.108(6) Uani 0.387(8) 1 d PDU A 2
H15' H 0.6626 0.2341 0.3675 0.130 Uiso 0.387(8) 1 calc PR A 2
C16' C 0.5573(15) 0.2394(9) 0.4153(13) 0.126(11) Uani 0.387(8) 1 d PDU A 2
H16' H 0.5854 0.2022 0.4547 0.152 Uiso 0.387(8) 1 calc PR A 2
C17' C 0.4705(15) 0.2747(12) 0.4097(13) 0.084(7) Uani 0.387(8) 1 d PDU A 2
H17' H 0.4389 0.2615 0.4450 0.100 Uiso 0.387(8) 1 calc PR A 2
C18 C 0.2211(3) 0.2451(2) 0.2719(3) 0.0382(9) Uani 1 1 d . A .
C19 C 0.2488(5) 0.1845(3) 0.3195(4) 0.0657(14) Uani 1 1 d . . .
H19 H 0.2792 0.1899 0.3768 0.079 Uiso 1 1 calc R A .
C20 C 0.2337(5) 0.1152(3) 0.2862(4) 0.0741(17) Uani 1 1 d . A .
H20 H 0.2546 0.0737 0.3207 0.089 Uiso 1 1 calc R . .
C21 C 0.1894(4) 0.1064(3) 0.2050(4) 0.0599(13) Uani 1 1 d . . .
H21 H 0.1835 0.0591 0.1817 0.072 Uiso 1 1 calc R A .
C22 C 0.1525(4) 0.1668(3) 0.1556(3) 0.0580(13) Uani 1 1 d . A .
H22 H 0.1160 0.1606 0.0988 0.070 Uiso 1 1 calc R . .
C23 C 0.1688(3) 0.2358(2) 0.1888(3) 0.0467(10) Uani 1 1 d . . .
H23 H 0.1442 0.2772 0.1547 0.056 Uiso 1 1 calc R A .
C24 C 0.0596(3) 0.3458(2) 0.2657(3) 0.0403(9) Uani 1 1 d . . .
H24A H 0.0187 0.3839 0.2760 0.060 Uiso 1 1 calc R A .
H24B H 0.0515 0.3000 0.2907 0.060 Uiso 1 1 calc R . .
H24C H 0.0377 0.3389 0.2070 0.060 Uiso 1 1 calc R . .
C25 C 0.1493(3) 0.49258(18) 0.4349(3) 0.0332(8) Uani 1 1 d D A .
C26 C 0.0866(3) 0.4229(3) 0.4400(3) 0.0512(12) Uani 1 1 d . . .
H26A H 0.0187 0.4257 0.3973 0.077 Uiso 1 1 calc R A .
H26B H 0.0828 0.4214 0.4933 0.077 Uiso 1 1 calc R . .
H26C H 0.1198 0.3786 0.4325 0.077 Uiso 1 1 calc R . .
C27 C 0.0990(5) 0.5608(3) 0.4551(3) 0.0694(17) Uani 1 1 d . . .
H27A H 0.1390 0.6043 0.4567 0.104 Uiso 1 1 calc R A .
H27B H 0.0954 0.5540 0.5080 0.104 Uiso 1 1 calc R . .
H27C H 0.0311 0.5669 0.4131 0.104 Uiso 1 1 calc R . .
C28 C 0.2913(6) 0.3807(4) 0.5211(5) 0.053(2) Uani 0.613(8) 1 d PD A 1
H28A H 0.2617 0.3604 0.5571 0.080 Uiso 0.613(8) 1 calc PR A 1
H28B H 0.3632 0.3693 0.5428 0.080 Uiso 0.613(8) 1 calc PR A 1
H28C H 0.2582 0.3593 0.4668 0.080 Uiso 0.613(8) 1 calc PR A 1
C28' C 0.2944(11) 0.5913(5) 0.5408(10) 0.102(7) Uani 0.387(8) 1 d PD A 2
H28D H 0.2479 0.6201 0.4955 0.153 Uiso 0.387(8) 1 calc PR A 2
H28E H 0.3637 0.6044 0.5503 0.153 Uiso 0.387(8) 1 calc PR A 2
H28F H 0.2825 0.6014 0.5899 0.153 Uiso 0.387(8) 1 calc PR A 2
O29 O 0.0559(2) 0.50160(12) 0.28967(18) 0.0342(6) Uani 1 1 d . A .
C30 C 0.0444(3) 0.5082(2) 0.2064(3) 0.0421(10) Uani 1 1 d . . .
H30A H 0.0755 0.5537 0.1996 0.063 Uiso 1 1 calc R A .
H30B H -0.0272 0.5086 0.1707 0.063 Uiso 1 1 calc R . .
H30C H 0.0771 0.4668 0.1924 0.063 Uiso 1 1 calc R . .
C31 C 0.0622(3) 0.6609(2) 0.2973(3) 0.0464(11) Uani 1 1 d . A .
H31A H 0.0184 0.6183 0.2893 0.070 Uiso 1 1 calc R . .
H31B H 0.0423 0.6879 0.2462 0.070 Uiso 1 1 calc R . .
H31C H 0.0563 0.6926 0.3391 0.070 Uiso 1 1 calc R . .
C32 C 0.2211(3) 0.7637(2) 0.3069(3) 0.0428(10) Uani 1 1 d . . .
C33 C 0.2086(4) 0.7908(3) 0.2326(4) 0.0593(13) Uani 1 1 d . A .
H33 H 0.2115 0.7592 0.1916 0.071 Uiso 1 1 calc R . .
C34 C 0.1917(5) 0.8649(3) 0.2173(5) 0.0766(18) Uani 1 1 d . . .
H34 H 0.1827 0.8838 0.1656 0.092 Uiso 1 1 calc R A .
C35 C 0.1878(4) 0.9106(3) 0.2751(5) 0.080(2) Uani 1 1 d . A .
H35 H 0.1794 0.9615 0.2648 0.096 Uiso 1 1 calc R . .
C36 C 0.1960(4) 0.8835(3) 0.3487(4) 0.0757(18) Uani 1 1 d . . .
H36 H 0.1894 0.9152 0.3881 0.091 Uiso 1 1 calc R A .
C37 C 0.2136(4) 0.8108(3) 0.3654(4) 0.0645(14) Uani 1 1 d . A .
H37 H 0.2207 0.7923 0.4168 0.077 Uiso 1 1 calc R . .
C38 C 0.4212(7) 0.6762(6) 0.3444(8) 0.063(3) Uani 0.613(8) 1 d PDU A 1
C39 C 0.4626(9) 0.7417(6) 0.3809(9) 0.076(4) Uani 0.613(8) 1 d PDU A 1
H39 H 0.4343 0.7670 0.4129 0.091 Uiso 0.613(8) 1 calc PR A 1
C40 C 0.5452(8) 0.7704(5) 0.3709(8) 0.119(6) Uani 0.613(8) 1 d PDU A 1
H40 H 0.5736 0.8153 0.3960 0.143 Uiso 0.613(8) 1 calc PR A 1
C41 C 0.5863(7) 0.7334(6) 0.3240(7) 0.137(6) Uani 0.613(8) 1 d PDU A 1
H41 H 0.6429 0.7531 0.3170 0.164 Uiso 0.613(8) 1 calc PR A 1
C42 C 0.5452(6) 0.6679(6) 0.2874(6) 0.109(4) Uani 0.613(8) 1 d PDU A 1
H42 H 0.5734 0.6426 0.2552 0.131 Uiso 0.613(8) 1 calc PR A 1
C43 C 0.4628(6) 0.6391(5) 0.2978(6) 0.079(3) Uani 0.613(8) 1 d PDU A 1
H43 H 0.4347 0.5941 0.2730 0.095 Uiso 0.613(8) 1 calc PR A 1
C38' C 0.4319(9) 0.6676(8) 0.3630(12) 0.063(6) Uani 0.387(8) 1 d PDU A 2
C39' C 0.4665(13) 0.7347(8) 0.3988(13) 0.094(9) Uani 0.387(8) 1 d PDU A 2
H39' H 0.4251 0.7642 0.4164 0.113 Uiso 0.387(8) 1 calc PR A 2
C40' C 0.5613(13) 0.7589(7) 0.4091(11) 0.076(6) Uani 0.387(8) 1 d PDU A 2
H40' H 0.5849 0.8049 0.4337 0.092 Uiso 0.387(8) 1 calc PR A 2
C41' C 0.6215(10) 0.7157(8) 0.3835(13) 0.124(10) Uani 0.387(8) 1 d PDU A 2
H41' H 0.6865 0.7321 0.3905 0.149 Uiso 0.387(8) 1 calc PR A 2
C42' C 0.5870(10) 0.6486(8) 0.3476(13) 0.108(8) Uani 0.387(8) 1 d PDU A 2
H42' H 0.6284 0.6191 0.3300 0.130 Uiso 0.387(8) 1 calc PR A 2
C43' C 0.4922(9) 0.6244(6) 0.3374(9) 0.065(4) Uani 0.387(8) 1 d PDU A 2
H43' H 0.4686 0.5784 0.3128 0.078 Uiso 0.387(8) 1 calc PR A 2
S1A S 0.05948(19) 0.68443(14) 0.00346(15) 0.0745(7) Uani 0.821(5) 1 d PDU B 1
F1A F -0.0024(5) 0.7542(3) 0.1021(3) 0.137(2) Uani 0.821(5) 1 d PDU B 1
F2A F -0.1189(4) 0.7217(3) -0.0054(4) 0.1064(17) Uani 0.821(5) 1 d PDU B 1
F3A F -0.0461(5) 0.6439(3) 0.0863(3) 0.1197(18) Uani 0.821(5) 1 d PDU B 1
O1A O 0.0151(4) 0.6264(3) -0.0520(3) 0.0834(15) Uani 0.821(5) 1 d PDU B 1
O2A O 0.1484(4) 0.6629(3) 0.0693(4) 0.121(2) Uani 0.821(5) 1 d PDU B 1
O3A O 0.0650(4) 0.7522(3) -0.0329(4) 0.1074(19) Uani 0.821(5) 1 d PDU B 1
C1A C -0.0286(5) 0.7008(2) 0.0476(3) 0.0933(16) Uani 0.821(5) 1 d PDU B 1
S1A' S 0.0771(12) 0.6684(8) 0.0089(8) 0.096(2) Uani 0.179(5) 1 d PDU B 2
F1A' F 0.017(2) 0.6789(13) 0.1280(10) 0.122(3) Uani 0.179(5) 1 d PDU B 2
F2A' F -0.1015(12) 0.7032(16) 0.0018(18) 0.108(4) Uani 0.179(5) 1 d PDU B 2
F3A' F -0.0667(16) 0.6085(12) 0.0416(15) 0.123(4) Uani 0.179(5) 1 d PDU B 2
O1A' O 0.024(2) 0.6588(15) -0.0761(8) 0.093(4) Uani 0.179(5) 1 d PDU B 2
O2A' O 0.1593(14) 0.6309(15) 0.0681(17) 0.117(5) Uani 0.179(5) 1 d PDU B 2
O3A' O 0.1197(17) 0.7394(10) 0.0225(16) 0.102(3) Uani 0.179(5) 1 d PDU B 2
C1A' C -0.0160(14) 0.6703(9) 0.0479(9) 0.101(2) Uani 0.179(5) 1 d PDU 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 0.0033 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'
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'
Cl Cl 0.1484 0.1585 '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
O1 Cu1 O1 76.55(18) 3_666
O1 Cu1 N1 174.66(13) 3_666
O1 Cu1 N1 98.34(14) .
O1 Cu1 N11 97.23(15) 3_666
O1 Cu1 N11 173.74(13) .
N1 Cu1 N11 87.90(15) .
O1 Cu1 S1 99.45(11) 3_666
O1 Cu1 S1 92.73(11) .
N1 Cu1 S1 82.20(9) .
N11 Cu1 S1 87.48(9) .
C25 S1 C28 100.2(3) .
C25 S1 C28' 98.5(4) .
C25 S1 Cu1 102.86(13) .
C28 S1 Cu1 90.9(2) .
C28' S1 Cu1 88.5(5) .
Cu1 O1 Cu1 103.44(18) 3_666
C5 N1 C2 107.8(3) .
C5 N1 Cu1 121.9(2) .
C2 N1 Cu1 128.8(2) .
C3 C2 N1 108.6(3) .
C3 C2 C12' 125.8(9) .
N1 C2 C12' 125.3(9) .
C3 C2 C12 130.5(5) .
N1 C2 C12 120.7(4) .
C2 C3 N4 106.5(3) .
C2 C3 C18 131.2(3) .
N4 C3 C18 122.2(3) .
C5 N4 C3 107.8(3) .
C5 N4 C24 130.8(3) .
C3 N4 C24 121.4(3) .
N1 C5 N4 109.3(3) .
N1 C5 C6 124.8(3) .
N4 C5 C6 125.5(3) .
O29 C6 C5 110.2(3) .
O29 C6 C7 109.2(3) .
C5 C6 C7 110.3(3) .
O29 C6 C25 106.6(3) .
C5 C6 C25 110.1(3) .
C7 C6 C25 110.3(3) .
N11 C7 N8 109.8(3) .
N11 C7 C6 124.7(3) .
N8 C7 C6 125.5(3) .
C7 N8 C9 107.9(3) .
C7 N8 C31 131.9(3) .
C9 N8 C31 120.1(3) .
C10 C9 N8 106.5(3) .
C10 C9 C32 130.7(4) .
N8 C9 C32 122.8(3) .
C9 C10 N11 108.5(3) .
C9 C10 C38' 132.7(7) .
N11 C10 C38' 118.8(7) .
C9 C10 C38 123.4(5) .
N11 C10 C38 127.0(5) .
C7 N11 C10 107.3(3) .
C7 N11 Cu1 120.4(2) .
C10 N11 Cu1 128.6(3) .
C13 C12 C17 119.9(3) .
C13 C12 C2 118.2(5) .
C17 C12 C2 121.9(5) .
C12 C13 C14 119.9(3) .
C12 C13 H13 120.0 .
C14 C13 H13 120.0 .
C13 C14 C15 120.1(3) .
C13 C14 H14 119.9 .
C15 C14 H14 119.9 .
C16 C15 C14 120.0(3) .
C16 C15 H15 120.0 .
C14 C15 H15 120.0 .
C15 C16 C17 120.0(3) .
C15 C16 H16 120.0 .
C17 C16 H16 120.0 .
C16 C17 C12 120.1(3) .
C16 C17 H17 119.9 .
C12 C17 H17 119.9 .
C13' C12' C17' 119.9(4) .
C13' C12' C2 122.2(13) .
C17' C12' C2 117.2(13) .
C12' C13' C14' 120.1(4) .
C12' C13' H13' 119.9 .
C14' C13' H13' 120.0 .
C15' C14' C13' 120.0(4) .
C15' C14' H14' 120.0 .
C13' C14' H14' 120.0 .
C16' C15' C14' 120.0(4) .
C16' C15' H15' 120.0 .
C14' C15' H15' 120.0 .
C15' C16' C17' 120.0(4) .
C15' C16' H16' 120.0 .
C17' C16' H16' 120.0 .
C16' C17' C12' 120.0(4) .
C16' C17' H17' 120.0 .
C12' C17' H17' 120.0 .
C19 C18 C23 118.2(4) .
C19 C18 C3 122.6(4) .
C23 C18 C3 119.2(4) .
C18 C19 C20 121.5(5) .
C18 C19 H19 119.2 .
C20 C19 H19 119.2 .
C21 C20 C19 120.1(5) .
C21 C20 H20 120.0 .
C19 C20 H20 120.0 .
C20 C21 C22 119.5(5) .
C20 C21 H21 120.2 .
C22 C21 H21 120.2 .
C23 C22 C21 120.1(5) .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
C22 C23 C18 120.2(5) .
C22 C23 H23 119.9 .
C18 C23 H23 119.9 .
N4 C24 H24A 109.5 .
N4 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
N4 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C27 C25 C26 107.4(4) .
C27 C25 C6 112.3(3) .
C26 C25 C6 111.8(3) .
C27 C25 S1 106.0(3) .
C26 C25 S1 108.7(3) .
C6 C25 S1 110.4(3) .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
S1 C28 H28A 109.5 .
S1 C28 H28B 109.5 .
S1 C28 H28C 109.5 .
S1 C28' H28D 109.5 .
S1 C28' H28E 109.5 .
H28D C28' H28E 109.5 .
S1 C28' H28F 109.5 .
H28D C28' H28F 109.5 .
H28E C28' H28F 109.5 .
C6 O29 C30 115.8(3) .
O29 C30 H30A 109.5 .
O29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
O29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
N8 C31 H31A 109.5 .
N8 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
N8 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C33 C32 C37 119.2(4) .
C33 C32 C9 121.9(4) .
C37 C32 C9 118.9(4) .
C32 C33 C34 119.5(6) .
C32 C33 H33 120.2 .
C34 C33 H33 120.2 .
C35 C34 C33 120.8(6) .
C35 C34 H34 119.6 .
C33 C34 H34 119.6 .
C34 C35 C36 120.0(5) .
C34 C35 H35 120.0 .
C36 C35 H35 120.0 .
C37 C36 C35 120.1(6) .
C37 C36 H36 120.0 .
C35 C36 H36 120.0 .
C36 C37 C32 120.2(6) .
C36 C37 H37 119.9 .
C32 C37 H37 119.9 .
C39 C38 C43 119.9(4) .
C39 C38 C10 121.2(6) .
C43 C38 C10 118.8(7) .
C38 C39 C40 120.2(4) .
C38 C39 H39 119.9 .
C40 C39 H39 119.9 .
C39 C40 C41 119.8(4) .
C39 C40 H40 120.1 .
C41 C40 H40 120.1 .
C42 C41 C40 120.2(4) .
C42 C41 H41 119.9 .
C40 C41 H41 119.9 .
C43 C42 C41 119.8(4) .
C43 C42 H42 120.1 .
C41 C42 H42 120.1 .
C42 C43 C38 120.1(4) .
C42 C43 H43 120.0 .
C38 C43 H43 120.0 .
C39' C38' C43' 120.0(4) .
C39' C38' C10 117.6(10) .
C43' C38' C10 122.4(10) .
C38' C39' C40' 120.2(4) .
C38' C39' H39' 119.9 .
C40' C39' H39' 119.9 .
C41' C40' C39' 119.7(4) .
C41' C40' H40' 120.1 .
C39' C40' H40' 120.1 .
C40' C41' C42' 120.2(4) .
C40' C41' H41' 119.9 .
C42' C41' H41' 119.9 .
C43' C42' C41' 120.1(4) .
C43' C42' H42' 120.0 .
C41' C42' H42' 120.0 .
C42' C43' C38' 119.9(4) .
C42' C43' H43' 120.1 .
C38' C43' H43' 120.1 .
O2A S1A O3A 115.3(4) .
O2A S1A O1A 112.6(4) .
O3A S1A O1A 115.1(4) .
O2A S1A C1A 104.7(3) .
O3A S1A C1A 103.8(3) .
O1A S1A C1A 103.4(3) .
F1A C1A F3A 104.6(5) .
F1A C1A F2A 103.1(5) .
F3A C1A F2A 105.0(6) .
F1A C1A S1A 114.0(5) .
F3A C1A S1A 114.8(5) .
F2A C1A S1A 114.1(4) .
O2A' S1A' O3A' 97.8(17) .
O2A' S1A' O1A' 133(2) .
O3A' S1A' O1A' 108.0(17) .
O2A' S1A' C1A' 105.3(9) .
O3A' S1A' C1A' 105.4(9) .
O1A' S1A' C1A' 105.0(9) .
F2A' C1A' F3A' 89.1(18) .
F2A' C1A' F1A' 117(2) .
F3A' C1A' F1A' 98.0(18) .
F2A' C1A' S1A' 116.0(12) .
F3A' C1A' S1A' 116.0(12) .
F1A' C1A' S1A' 115.6(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.917(3) 3_666
Cu1 O1 1.931(3) .
Cu1 N1 1.950(3) .
Cu1 N11 1.959(3) .
Cu1 S1 2.8683(13) .
S1 C25 1.795(4) .
S1 C28 1.960(7) .
S1 C28' 1.969(8) .
O1 Cu1 1.917(3) 3_666
N1 C5 1.328(4) .
N1 C2 1.386(5) .
C2 C3 1.354(5) .
C2 C12' 1.465(12) .
C2 C12 1.494(6) .
C3 N4 1.392(5) .
C3 C18 1.477(5) .
N4 C5 1.360(5) .
N4 C24 1.480(4) .
C5 C6 1.530(5) .
C6 O29 1.413(5) .
C6 C7 1.543(5) .
C6 C25 1.599(5) .
C7 N11 1.327(5) .
C7 N8 1.350(5) .
N8 C9 1.387(5) .
N8 C31 1.479(5) .
C9 C10 1.356(5) .
C9 C32 1.477(5) .
C10 N11 1.387(5) .
C10 C38' 1.476(10) .
C10 C38 1.489(8) .
C12 C13 1.383(4) .
C12 C17 1.386(4) .
C13 C14 1.384(4) .
C13 H13 0.9500 .
C14 C15 1.385(4) .
C14 H14 0.9500 .
C15 C16 1.382(4) .
C15 H15 0.9500 .
C16 C17 1.384(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C12' C13' 1.383(4) .
C12' C17' 1.384(4) .
C13' C14' 1.384(4) .
C13' H13' 0.9500 .
C14' C15' 1.383(4) .
C14' H14' 0.9500 .
C15' C16' 1.383(4) .
C15' H15' 0.9500 .
C16' C17' 1.384(4) .
C16' H16' 0.9500 .
C17' H17' 0.9500 .
C18 C19 1.361(7) .
C18 C23 1.389(6) .
C19 C20 1.383(7) .
C19 H19 0.9500 .
C20 C21 1.349(8) .
C20 H20 0.9500 .
C21 C22 1.386(8) .
C21 H21 0.9500 .
C22 C23 1.378(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.561(6) .
C25 C26 1.592(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
O29 C30 1.440(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.366(7) .
C32 C37 1.396(7) .
C33 C34 1.389(7) .
C33 H33 0.9500 .
C34 C35 1.351(10) .
C34 H34 0.9500 .
C35 C36 1.370(10) .
C35 H35 0.9500 .
C36 C37 1.366(7) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.385(4) .
C38 C43 1.389(4) .
C39 C40 1.386(4) .
C39 H39 0.9500 .
C40 C41 1.386(4) .
C40 H40 0.9500 .
C41 C42 1.386(4) .
C41 H41 0.9500 .
C42 C43 1.386(4) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C38' C39' 1.386(4) .
C38' C43' 1.388(4) .
C39' C40' 1.387(4) .
C39' H39' 0.9500 .
C40' C41' 1.386(4) .
C40' H40' 0.9500 .
C41' C42' 1.386(4) .
C41' H41' 0.9500 .
C42' C43' 1.386(4) .
C42' H42' 0.9500 .
C43' H43' 0.9500 .
S1A O2A 1.416(4) .
S1A O3A 1.419(4) .
S1A O1A 1.423(4) .
S1A C1A 1.778(9) .
F1A C1A 1.328(5) .
F2A C1A 1.333(5) .
F3A C1A 1.332(5) .
S1A' O2A' 1.420(4) .
S1A' O3A' 1.420(4) .
S1A' O1A' 1.420(4) .
S1A' C1A' 1.75(2) .
F1A' C1A' 1.332(6) .
F2A' C1A' 1.331(6) .
F3A' C1A' 1.331(6) .
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
O1 Cu1 S1 C25 137.23(16) 3_666 .
O1 Cu1 S1 C25 -145.96(15) . .
N1 Cu1 S1 C25 -47.91(15) . .
N11 Cu1 S1 C25 40.31(15) . .
O1 Cu1 S1 C28 -122.1(3) 3_666 .
O1 Cu1 S1 C28 -45.3(3) . .
N1 Cu1 S1 C28 52.8(3) . .
N11 Cu1 S1 C28 141.0(3) . .
O1 Cu1 S1 C28' 38.9(5) 3_666 .
O1 Cu1 S1 C28' 115.7(5) . .
N1 Cu1 S1 C28' -146.2(5) . .
N11 Cu1 S1 C28' -58.0(5) . .
N1 Cu1 O1 Cu1 178.42(14) . 3_666
S1 Cu1 O1 Cu1 -99.07(13) . 3_666
O1 Cu1 N1 C5 137.2(3) . .
N11 Cu1 N1 C5 -42.2(3) . .
S1 Cu1 N1 C5 45.6(3) . .
O1 Cu1 N1 C2 -27.1(3) . .
N11 Cu1 N1 C2 153.5(3) . .
S1 Cu1 N1 C2 -118.7(3) . .
C5 N1 C2 C3 0.4(4) . .
Cu1 N1 C2 C3 166.4(3) . .
C5 N1 C2 C12' 174.7(10) . .
Cu1 N1 C2 C12' -19.3(11) . .
C5 N1 C2 C12 175.9(4) . .
Cu1 N1 C2 C12 -18.1(6) . .
N1 C2 C3 N4 -0.7(4) . .
C12' C2 C3 N4 -175.0(10) . .
C12 C2 C3 N4 -175.6(5) . .
N1 C2 C3 C18 176.7(4) . .
C12' C2 C3 C18 2.4(12) . .
C12 C2 C3 C18 1.8(8) . .
C2 C3 N4 C5 0.8(4) . .
C18 C3 N4 C5 -176.9(3) . .
C2 C3 N4 C24 -179.6(3) . .
C18 C3 N4 C24 2.7(6) . .
C2 N1 C5 N4 0.1(4) . .
Cu1 N1 C5 N4 -167.1(2) . .
C2 N1 C5 C6 173.7(3) . .
Cu1 N1 C5 C6 6.5(5) . .
C3 N4 C5 N1 -0.5(4) . .
C24 N4 C5 N1 179.9(4) . .
C3 N4 C5 C6 -174.1(3) . .
C24 N4 C5 C6 6.3(6) . .
N1 C5 C6 O29 156.5(3) . .
N4 C5 C6 O29 -31.0(5) . .
N1 C5 C6 C7 35.8(5) . .
N4 C5 C6 C7 -151.6(3) . .
N1 C5 C6 C25 -86.2(4) . .
N4 C5 C6 C25 86.4(4) . .
O29 C6 C7 N11 -149.5(3) . .
C5 C6 C7 N11 -28.3(5) . .
C25 C6 C7 N11 93.7(4) . .
O29 C6 C7 N8 32.6(5) . .
C5 C6 C7 N8 153.8(3) . .
C25 C6 C7 N8 -84.2(4) . .
N11 C7 N8 C9 0.9(4) . .
C6 C7 N8 C9 179.0(4) . .
N11 C7 N8 C31 178.3(4) . .
C6 C7 N8 C31 -3.6(7) . .
C7 N8 C9 C10 0.3(5) . .
C31 N8 C9 C10 -177.5(4) . .
C7 N8 C9 C32 178.4(4) . .
C31 N8 C9 C32 0.7(6) . .
N8 C9 C10 N11 -1.3(5) . .
C32 C9 C10 N11 -179.2(4) . .
N8 C9 C10 C38' 179.6(11) . .
C32 C9 C10 C38' 1.6(13) . .
N8 C9 C10 C38 167.4(6) . .
C32 C9 C10 C38 -10.5(9) . .
N8 C7 N11 C10 -1.7(4) . .
C6 C7 N11 C10 -179.8(3) . .
N8 C7 N11 Cu1 158.3(3) . .
C6 C7 N11 Cu1 -19.9(5) . .
C9 C10 N11 C7 1.8(5) . .
C38' C10 N11 C7 -178.9(9) . .
C38 C10 N11 C7 -166.3(7) . .
C9 C10 N11 Cu1 -156.0(3) . .
C38' C10 N11 Cu1 23.3(10) . .
C38 C10 N11 Cu1 35.9(8) . .
O1 Cu1 N11 C7 -133.0(3) 3_666 .
N1 Cu1 N11 C7 48.5(3) . .
S1 Cu1 N11 C7 -33.8(3) . .
O1 Cu1 N11 C10 22.3(3) 3_666 .
N1 Cu1 N11 C10 -156.2(3) . .
S1 Cu1 N11 C10 121.5(3) . .
C3 C2 C12 C13 127.3(6) . .
N1 C2 C12 C13 -47.1(7) . .
C3 C2 C12 C17 -54.7(7) . .
N1 C2 C12 C17 130.9(5) . .
C17 C12 C13 C14 -0.1(2) . .
C2 C12 C13 C14 178.0(6) . .
C12 C13 C14 C15 -0.3(2) . .
C13 C14 C15 C16 0.7(5) . .
C14 C15 C16 C17 -0.7(7) . .
C15 C16 C17 C12 0.3(7) . .
C13 C12 C17 C16 0.2(5) . .
C2 C12 C17 C16 -177.9(7) . .
C3 C2 C12' C13' 99.2(13) . .
N1 C2 C12' C13' -74.2(15) . .
C12 C2 C12' C13' -87(12) . .
C3 C2 C12' C17' -71.2(12) . .
N1 C2 C12' C17' 115.4(10) . .
C12 C2 C12' C17' 103(12) . .
C17' C12' C13' C14' -0.1(2) . .
C2 C12' C13' C14' -170.2(16) . .
C12' C13' C14' C15' 0.0(2) . .
C13' C14' C15' C16' 0.0(5) . .
C14' C15' C16' C17' 0.2(7) . .
C15' C16' C17' C12' -0.2(7) . .
C13' C12' C17' C16' 0.2(5) . .
C2 C12' C17' C16' 170.8(16) . .
C2 C3 C18 C19 68.5(7) . .
N4 C3 C18 C19 -114.5(5) . .
C2 C3 C18 C23 -113.0(5) . .
N4 C3 C18 C23 64.0(5) . .
C23 C18 C19 C20 5.7(8) . .
C3 C18 C19 C20 -175.8(5) . .
C18 C19 C20 C21 -0.9(10) . .
C19 C20 C21 C22 -4.8(9) . .
C20 C21 C22 C23 5.6(8) . .
C21 C22 C23 C18 -0.8(7) . .
C19 C18 C23 C22 -4.8(7) . .
C3 C18 C23 C22 176.7(4) . .
O29 C6 C25 C27 -63.2(4) . .
C5 C6 C25 C27 177.2(4) . .
C7 C6 C25 C27 55.2(5) . .
O29 C6 C25 C26 57.6(4) . .
C5 C6 C25 C26 -61.9(4) . .
C7 C6 C25 C26 176.0(3) . .
O29 C6 C25 S1 178.7(2) . .
C5 C6 C25 S1 59.1(3) . .
C7 C6 C25 S1 -62.9(3) . .
C28 S1 C25 C27 147.3(4) . .
C28' S1 C25 C27 -29.0(6) . .
Cu1 S1 C25 C27 -119.3(3) . .
C28 S1 C25 C26 32.1(4) . .
C28' S1 C25 C26 -144.2(5) . .
Cu1 S1 C25 C26 125.5(3) . .
C28 S1 C25 C6 -90.8(3) . .
C28' S1 C25 C6 92.9(5) . .
Cu1 S1 C25 C6 2.5(2) . .
C5 C6 O29 C30 -61.1(4) . .
C7 C6 O29 C30 60.2(4) . .
C25 C6 O29 C30 179.4(3) . .
C10 C9 C32 C33 79.3(7) . .
N8 C9 C32 C33 -98.4(5) . .
C10 C9 C32 C37 -101.2(6) . .
N8 C9 C32 C37 81.2(6) . .
C37 C32 C33 C34 1.9(7) . .
C9 C32 C33 C34 -178.6(5) . .
C32 C33 C34 C35 0.3(8) . .
C33 C34 C35 C36 -3.0(9) . .
C34 C35 C36 C37 3.6(9) . .
C35 C36 C37 C32 -1.4(8) . .
C33 C32 C37 C36 -1.3(7) . .
C9 C32 C37 C36 179.1(5) . .
C9 C10 C38 C39 53.7(8) . .
N11 C10 C38 C39 -139.8(6) . .
C9 C10 C38 C43 -122.0(7) . .
N11 C10 C38 C43 44.5(11) . .
C43 C38 C39 C40 0.1(2) . .
C10 C38 C39 C40 -175.5(10) . .
C38 C39 C40 C41 0.1(2) . .
C39 C40 C41 C42 -0.1(5) . .
C40 C41 C42 C43 -0.1(7) . .
C41 C42 C43 C38 0.3(7) . .
C39 C38 C43 C42 -0.4(5) . .
C10 C38 C43 C42 175.4(9) . .
C9 C10 C38' C39' 37.0(14) . .
N11 C10 C38' C39' -142.2(7) . .
C9 C10 C38' C43' -139.3(10) . .
N11 C10 C38' C43' 41.6(17) . .
C43' C38' C39' C40' 0.0(2) . .
C10 C38' C39' C40' -176.4(16) . .
C38' C39' C40' C41' 0.0(2) . .
C39' C40' C41' C42' 0.1(5) . .
C40' C41' C42' C43' -0.1(7) . .
C41' C42' C43' C38' 0.1(7) . .
C39' C38' C43' C42' 0.0(5) . .
C10 C38' C43' C42' 176.2(17) . .
O2A S1A C1A F1A 62.3(4) . .
O3A S1A C1A F1A -59.1(4) . .
O1A S1A C1A F1A -179.62(15) . .
O2A S1A C1A F3A -58.4(4) . .
O3A S1A C1A F3A -179.72(16) . .
O1A S1A C1A F3A 59.7(4) . .
O2A S1A C1A F2A -179.66(16) . .
O3A S1A C1A F2A 59.0(4) . .
O1A S1A C1A F2A -61.6(4) . .
O2A' S1A' C1A' F2A' -179.90(17) . .
O3A' S1A' C1A' F2A' 77.3(18) . .
O1A' S1A' C1A' F2A' -37(2) . .
O2A' S1A' C1A' F3A' -77.2(18) . .
O3A' S1A' C1A' F3A' 179.96(17) . .
O1A' S1A' C1A' F3A' 66.0(19) . .
O2A' S1A' C1A' F1A' 37(2) . .
O3A' S1A' C1A' F1A' -66.1(19) . .
O1A' S1A' C1A' F1A' 179.99(17) . .
