#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:05:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179501 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/98/4339809.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_4339809
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
; 
 [(C82 H88 Cu2 N8 O4 S2), 2(C F3 O3 S)]0.57, 
 [(C82 H86 Cu2 N8 O4 S2), 2(C F3 O3 S), 2(H2 O)]0.43, 
 1.21(C H2 Cl2) 
;
_chemical_formula_sum            'C85.21 H91.28 Cl2.42 Cu2 F6 N8 O10.86 S4'
_chemical_formula_weight         1856.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.373(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.148(6)
_cell_length_b                   12.362(2)
_cell_length_c                   25.611(4)
_cell_measurement_reflns_used    5251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.40
_cell_volume                     9768(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30476
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.7844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3850
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1540P)²+68.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.3039
_reflns_number_gt                6858
_reflns_number_total             9559
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic700447k-file001.cif
_cod_data_source_block           06201
_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      'C 2/c'
_cod_database_code               4339809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.04317(2) 0.45408(7) 0.04071(3) 0.0418(3) Uani 1 1 d . . .
N1 N 0.08902(14) 0.4917(4) 0.1146(2) 0.0370(11) Uani 1 1 d . . .
O1 O -0.00459(14) 0.4233(6) -0.0308(2) 0.0741(19) Uani 1 1 d . . .
C2 C 0.0841(2) 0.5414(6) 0.1593(3) 0.0432(15) Uani 1 1 d . . .
C3 C 0.12335(18) 0.5873(5) 0.1954(2) 0.0373(13) Uani 1 1 d . . .
N4 N 0.15182(15) 0.5602(4) 0.1721(2) 0.0364(11) Uani 1 1 d . . .
C5 C 0.13028(17) 0.5016(5) 0.1244(2) 0.0342(12) Uani 1 1 d . A .
C6 C 0.19800(19) 0.5934(6) 0.2012(3) 0.0429(14) Uani 1 1 d . . .
H6A H 0.2006 0.6701 0.1936 0.064 Uiso 1 1 d R . .
H6B H 0.2150 0.5500 0.1864 0.064 Uiso 1 1 d R . .
H6C H 0.2089 0.5820 0.2430 0.064 Uiso 1 1 d R . .
N7 N 0.07992(14) 0.3429(4) 0.0337(2) 0.0355(11) Uani 1 1 d . . .
C8 C 0.06708(18) 0.2490(5) 0.0023(3) 0.0402(14) Uani 1 1 d . A .
C9 C 0.10268(18) 0.2000(5) 0.0015(3) 0.0387(13) Uani 1 1 d . . .
N10 N 0.13780(14) 0.2664(4) 0.0333(2) 0.0330(10) Uani 1 1 d . A .
C11 C 0.12306(17) 0.3523(5) 0.0521(2) 0.0335(12) Uani 1 1 d . A .
C12 C 0.18177(17) 0.2347(5) 0.0429(3) 0.0380(13) Uani 1 1 d . . .
H12A H 0.1826 0.2227 0.0056 0.057 Uiso 1 1 d R A .
H12B H 0.1898 0.1679 0.0656 0.057 Uiso 1 1 d R . .
H12C H 0.2022 0.2923 0.0639 0.057 Uiso 1 1 d R . .
C13 C 0.0427(2) 0.5385(8) 0.1637(3) 0.059(2) Uani 1 1 d . . .
C14 C 0.0202(3) 0.4416(9) 0.1539(4) 0.074(3) Uani 1 1 d . . .
H14 H 0.0327 0.3783 0.1464 0.088 Uiso 1 1 calc R . .
C15 C -0.0195(3) 0.4345(12) 0.1546(4) 0.100(4) Uani 1 1 d . . .
H15 H -0.0348 0.3680 0.1474 0.120 Uiso 1 1 calc R . .
C16 C -0.0365(3) 0.5295(17) 0.1664(5) 0.125(6) Uani 1 1 d . . .
H16 H -0.0644 0.5272 0.1664 0.149 Uiso 1 1 calc R . .
C17 C -0.0150(3) 0.6231(13) 0.1776(4) 0.098(4) Uani 1 1 d . . .
H17 H -0.0275 0.6853 0.1863 0.118 Uiso 1 1 calc R . .
C18 C 0.0253(3) 0.6309(10) 0.1768(3) 0.078(3) Uani 1 1 d . . .
H18 H 0.0406 0.6975 0.1851 0.093 Uiso 1 1 calc R . .
C19 C 0.1355(2) 0.6513(6) 0.2493(3) 0.0459(16) Uani 1 1 d . . .
C20 C 0.1309(2) 0.6040(7) 0.2954(3) 0.059(2) Uani 1 1 d . . .
H20 H 0.1210 0.5315 0.2932 0.071 Uiso 1 1 calc R . .
C21 C 0.1413(3) 0.6658(8) 0.3452(3) 0.072(2) Uani 1 1 d . . .
H21 H 0.1368 0.6362 0.3765 0.086 Uiso 1 1 calc R . .
C22 C 0.1572(3) 0.7653(9) 0.3499(4) 0.079(3) Uani 1 1 d . . .
H22 H 0.1657 0.8041 0.3851 0.095 Uiso 1 1 calc R . .
C23 C 0.1615(3) 0.8129(7) 0.3034(4) 0.067(2) Uani 1 1 d . . .
H23 H 0.1719 0.8850 0.3062 0.081 Uiso 1 1 calc R . .
C24 C 0.1508(2) 0.7549(6) 0.2537(3) 0.0512(16) Uani 1 1 d . . .
H24 H 0.1539 0.7867 0.2220 0.061 Uiso 1 1 calc R . .
C25 C 0.0220(2) 0.2033(10) -0.0155(4) 0.055(6) Uani 0.568(9) 1 d PD A 1
C26 C 0.0031(3) 0.2029(10) 0.0227(4) 0.068(4) Uani 0.568(9) 1 d PD A 1
H26 H 0.0196 0.2233 0.0618 0.081 Uiso 0.568(9) 1 calc PR A 1
C27 C -0.0398(3) 0.1728(10) 0.0039(5) 0.072(4) Uani 0.568(9) 1 d PD A 1
H27 H -0.0527 0.1725 0.0302 0.087 Uiso 0.568(9) 1 calc PR A 1
C28 C -0.0638(3) 0.1432(10) -0.0531(5) 0.079(6) Uani 0.568(9) 1 d PD A 1
H28 H -0.0933 0.1225 -0.0660 0.094 Uiso 0.568(9) 1 calc PR A 1
C29 C -0.0449(3) 0.1436(10) -0.0912(4) 0.075(6) Uani 0.568(9) 1 d PD A 1
H29 H -0.0614 0.1232 -0.1304 0.090 Uiso 0.568(9) 1 calc PR A 1
C30 C -0.0020(3) 0.1736(9) -0.0724(4) 0.054(3) Uani 0.568(9) 1 d PD A 1
H30 H 0.0109 0.1738 -0.0987 0.065 Uiso 0.568(9) 1 calc PR A 1
C25' C 0.0207(3) 0.2204(9) -0.0285(6) 0.031(4) Uani 0.432(9) 1 d PD A 2
C26' C -0.0130(3) 0.2927(7) -0.0409(5) 0.037(3) Uani 0.432(9) 1 d PD A 2
C27' C -0.0554(3) 0.2571(8) -0.0683(5) 0.043(4) Uani 0.432(9) 1 d PD A 2
H27' H -0.0786 0.3068 -0.0768 0.052 Uiso 0.432(9) 1 calc PR A 2
C28' C -0.0641(3) 0.1495(9) -0.0834(6) 0.058(6) Uani 0.432(9) 1 d PD A 2
H28' H -0.0933 0.1251 -0.1022 0.069 Uiso 0.432(9) 1 calc PR A 2
C29' C -0.0304(4) 0.0771(8) -0.0709(6) 0.068(6) Uani 0.432(9) 1 d PD A 2
H29' H -0.0364 0.0031 -0.0812 0.082 Uiso 0.432(9) 1 calc PR A 2
C30' C 0.0120(3) 0.1128(8) -0.0434(6) 0.050(4) Uani 0.432(9) 1 d PD A 2
H30' H 0.0351 0.0631 -0.0348 0.060 Uiso 0.432(9) 1 calc PR A 2
C31 C 0.1084(2) 0.1005(6) -0.0262(3) 0.0461(15) Uani 1 1 d . A .
C32 C 0.1277(3) 0.0102(7) 0.0070(5) 0.083(3) Uani 1 1 d . . .
H32 H 0.1363 0.0122 0.0475 0.100 Uiso 1 1 calc R A .
C33 C 0.1345(4) -0.0814(9) -0.0176(6) 0.101(4) Uani 1 1 d . A .
H33 H 0.1498 -0.1398 0.0067 0.121 Uiso 1 1 calc R . .
C34 C 0.1208(4) -0.0914(8) -0.0732(7) 0.094(3) Uani 1 1 d . . .
H34 H 0.1229 -0.1590 -0.0895 0.113 Uiso 1 1 calc R A .
C35 C 0.1033(4) -0.0039(10) -0.1081(5) 0.089(3) Uani 1 1 d . A .
H35 H 0.0958 -0.0088 -0.1482 0.107 Uiso 1 1 calc R . .
C36 C 0.0962(3) 0.0959(7) -0.0842(4) 0.071(2) Uani 1 1 d . . .
H36 H 0.0835 0.1566 -0.1083 0.085 Uiso 1 1 calc R A .
C37 C 0.19864(19) 0.3407(6) 0.1639(3) 0.0453(15) Uani 1 1 d . . .
H37A H 0.1862 0.3685 0.1893 0.068 Uiso 1 1 d R . .
H37B H 0.2296 0.3266 0.1866 0.068 Uiso 1 1 d R . .
H37C H 0.1839 0.2733 0.1458 0.068 Uiso 1 1 d R . .
O38 O 0.19285(11) 0.4207(3) 0.11874(18) 0.0366(9) Uani 1 1 d . A .
C39 C 0.14939(16) 0.4514(5) 0.0847(2) 0.0333(12) Uani 1 1 d . . .
C40 C 0.15102(18) 0.5389(5) 0.0402(3) 0.0356(13) Uani 1 1 d . A .
C41 C 0.10438(19) 0.5677(5) -0.0041(3) 0.0427(14) Uani 1 1 d . . .
H41A H 0.0866 0.5848 0.0163 0.064 Uiso 1 1 d R A .
H41B H 0.0917 0.5059 -0.0299 0.064 Uiso 1 1 d R . .
H41C H 0.1053 0.6305 -0.0269 0.064 Uiso 1 1 d R . .
C42 C 0.1733(2) 0.6426(5) 0.0696(3) 0.0443(14) Uani 1 1 d . . .
H42A H 0.1576 0.6749 0.0899 0.066 Uiso 1 1 d R A .
H42B H 0.1737 0.6934 0.0404 0.066 Uiso 1 1 d R . .
H42C H 0.2032 0.6268 0.0974 0.066 Uiso 1 1 d R . .
S43 S 0.17392(5) 0.48070(13) -0.00680(8) 0.0444(4) Uani 1 1 d . . .
C44 C 0.2327(2) 0.5075(6) 0.0177(4) 0.064(2) Uani 1 1 d . A .
C45 C 0.2407(3) 0.6256(6) 0.0075(4) 0.065(2) Uani 1 1 d . . .
H45A H 0.2213 0.6463 -0.0322 0.097 Uiso 1 1 d R A .
H45B H 0.2709 0.6343 0.0136 0.097 Uiso 1 1 d R . .
H45C H 0.2351 0.6720 0.0346 0.097 Uiso 1 1 d R . .
C46 C 0.2613(2) 0.4739(7) 0.0789(5) 0.086(3) Uani 1 1 d . . .
H46A H 0.2918 0.4785 0.0855 0.128 Uiso 1 1 d R A .
H46B H 0.2546 0.3992 0.0851 0.128 Uiso 1 1 d R . .
H46C H 0.2564 0.5218 0.1060 0.128 Uiso 1 1 d R . .
C47 C 0.2421(3) 0.4353(7) -0.0246(6) 0.095(4) Uani 1 1 d . . .
H47A H 0.2732 0.4360 -0.0144 0.143 Uiso 1 1 d R A .
H47B H 0.2261 0.4629 -0.0641 0.143 Uiso 1 1 d R . .
H47C H 0.2328 0.3611 -0.0225 0.143 Uiso 1 1 d R . .
S1A S 0.20270(8) -0.05403(18) 0.17081(8) 0.0673(6) Uani 1 1 d . . .
O1A O 0.2028(4) 0.0469(6) 0.1467(3) 0.126(4) Uani 1 1 d . . .
O2A O 0.16877(17) -0.1293(5) 0.1407(2) 0.0684(15) Uani 1 1 d . . .
O3A O 0.21697(18) -0.0521(6) 0.2323(2) 0.0782(19) Uani 1 1 d . . .
C1A C 0.2509(3) -0.1169(8) 0.1653(4) 0.079(3) Uani 1 1 d . . .
F1A F 0.2589(2) -0.2145(6) 0.1886(3) 0.1048(19) Uani 1 1 d . . .
F2A F 0.2862(2) -0.0600(6) 0.1883(3) 0.121(3) Uani 1 1 d . . .
F3A F 0.2379(3) -0.1280(7) 0.1064(3) 0.164(4) Uani 1 1 d . . .
Cl1S Cl 0.1393(7) 0.1663(19) 0.2838(9) 0.267(10) Uani 0.415(10) 1 d PDU . .
C2S C 0.1363(10) 0.126(3) 0.2212(5) 0.106(10) Uani 0.415(10) 1 d PD . .
H2S1 H 0.1665 0.1288 0.2255 0.128 Uiso 0.415(10) 1 calc PR . .
H2S2 H 0.1291 0.0478 0.2194 0.128 Uiso 0.415(10) 1 calc PR . .
Cl3S Cl 0.1069(2) 0.1709(10) 0.1557(4) 0.154(5) Uani 0.415(10) 1 d PD . .
Cl1T Cl 0.0396(6) 0.0959(12) -0.2570(6) 0.199(9) Uani 0.380(14) 1 d PD . .
C2T C 0.0000 0.032(4) -0.2500 0.20(4) Uani 0.380(14) 2 d SPDU . .
H2T H 0.0130 -0.0171 -0.2163 0.246 Uiso 0.380(14) 1 d PR . .
O1U O -0.0060(11) 0.136(3) 0.0979(13) 0.196(13) Uani 0.432(9) 1 d PU A 2
H1UA H 0.0225 0.1412 0.1076 0.235 Uiso 0.432(9) 1 d PR A 2
H1UB H -0.0173 0.2028 0.0932 0.235 Uiso 0.432(9) 1 d PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_3
O1 Cu1 N7 95.3(2) . .
O1 Cu1 N1 176.0(2) . .
N7 Cu1 N1 88.6(2) . .
O1 Cu1 O1 77.2(3) . 5_565
N7 Cu1 O1 167.2(2) . 5_565
N1 Cu1 O1 99.2(2) . 5_565
O1 Cu1 Cu1 39.23(17) . 5_565
N7 Cu1 Cu1 133.67(15) . 5_565
N1 Cu1 Cu1 137.07(16) . 5_565
O1 Cu1 Cu1 37.93(14) 5_565 5_565
C5 N1 C2 107.5(5) . .
C5 N1 Cu1 123.9(4) . .
C2 N1 Cu1 126.2(4) . .
C26' O1 Cu1 111.7(5) . .
C26' O1 Cu1 132.9(4) . 5_565
Cu1 O1 Cu1 102.8(3) . 5_565
N1 C2 C3 108.1(5) . .
N1 C2 C13 121.2(6) . .
C3 C2 C13 130.6(6) . .
C2 C3 N4 105.8(5) . .
C2 C3 C19 130.0(5) . .
N4 C3 C19 124.1(5) . .
C5 N4 C3 108.2(5) . .
C5 N4 C6 131.3(5) . .
C3 N4 C6 120.5(5) . .
N1 C5 N4 110.2(5) . .
N1 C5 C39 123.4(5) . .
N4 C5 C39 126.4(5) . .
N4 C6 H6A 109.6 . .
N4 C6 H6B 109.4 . .
H6A C6 H6B 109.5 . .
N4 C6 H6C 109.4 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C11 N7 C8 107.7(5) . .
C11 N7 Cu1 124.5(4) . .
C8 N7 Cu1 127.0(4) . .
C9 C8 N7 108.7(5) . .
C9 C8 C25' 130.1(7) . .
N7 C8 C25' 121.0(6) . .
C9 C8 C25 128.8(7) . .
N7 C8 C25 121.3(6) . .
C8 C9 N10 106.2(5) . .
C8 C9 C31 132.7(6) . .
N10 C9 C31 121.0(5) . .
C11 N10 C9 108.2(4) . .
C11 N10 C12 131.4(5) . .
C9 N10 C12 120.3(5) . .
N7 C11 N10 109.1(5) . .
N7 C11 C39 123.8(5) . .
N10 C11 C39 126.9(5) . .
N10 C12 H12A 109.5 . .
N10 C12 H12B 109.4 . .
H12A C12 H12B 109.5 . .
N10 C12 H12C 109.6 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 119.4(7) . .
C14 C13 C2 119.1(7) . .
C18 C13 C2 121.5(8) . .
C15 C14 C13 122.0(11) . .
C15 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C14 C15 C16 117.1(12) . .
C14 C15 H15 121.4 . .
C16 C15 H15 121.4 . .
C17 C16 C15 122.2(10) . .
C17 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
C16 C17 C18 120.9(12) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C17 C18 C13 118.4(11) . .
C17 C18 H18 120.8 . .
C13 C18 H18 120.8 . .
C24 C19 C20 120.1(7) . .
C24 C19 C3 121.4(6) . .
C20 C19 C3 118.5(7) . .
C19 C20 C21 118.1(8) . .
C19 C20 H20 121.0 . .
C21 C20 H20 121.0 . .
C22 C21 C20 121.5(8) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 120.2(8) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 119.3(8) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C23 C24 C19 120.7(7) . .
C23 C24 H24 119.7 . .
C19 C24 H24 119.7 . .
C26 C25 C30 119.9(4) . .
C26 C25 C8 120.8(7) . .
C30 C25 C8 118.9(7) . .
C25 C26 C27 120.1(4) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C28 C27 C26 119.9(4) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 120.0(4) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C30 C29 C28 120.0(4) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C25 120.0(4) . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
C30' C25' C26' 119.9(4) . .
C30' C25' C8 115.7(7) . .
C26' C25' C8 124.4(7) . .
C25' C26' C27' 119.9(4) . .
C25' C26' O1 121.8(6) . .
C27' C26' O1 117.9(6) . .
C28' C27' C26' 120.1(4) . .
C28' C27' H27' 120.0 . .
C26' C27' H27' 120.0 . .
C27' C28' C29' 120.0(4) . .
C27' C28' H28' 120.0 . .
C29' C28' H28' 120.0 . .
C30' C29' C28' 119.8(4) . .
C30' C29' H29' 120.1 . .
C28' C29' H29' 120.1 . .
C25' C30' C29' 120.2(4) . .
C25' C30' H30' 119.9 . .
C29' C30' H30' 119.9 . .
C36 C31 C32 118.5(8) . .
C36 C31 C9 121.3(7) . .
C32 C31 C9 120.2(7) . .
C33 C32 C31 121.1(10) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C34 C33 C32 122.1(11) . .
C34 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
C33 C34 C35 119.4(10) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
C34 C35 C36 120.4(10) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 118.0(9) . .
C31 C36 H36 121.0 . .
C35 C36 H36 121.0 . .
O38 C37 H37A 109.6 . .
O38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O38 C37 H37C 109.3 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 O38 C37 114.7(4) . .
O38 C39 C11 109.7(4) . .
O38 C39 C5 109.2(4) . .
C11 C39 C5 111.3(4) . .
O38 C39 C40 105.9(4) . .
C11 C39 C40 110.1(5) . .
C5 C39 C40 110.5(4) . .
C42 C40 C41 108.0(5) . .
C42 C40 C39 112.6(5) . .
C41 C40 C39 110.0(5) . .
C42 C40 S43 113.0(4) . .
C41 C40 S43 101.6(4) . .
C39 C40 S43 111.0(4) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.4 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.3 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.6 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 S43 C44 114.2(4) . .
C46 C44 C45 111.0(8) . .
C46 C44 C47 109.5(8) . .
C45 C44 C47 109.0(7) . .
C46 C44 S43 115.3(5) . .
C45 C44 S43 111.0(5) . .
C47 C44 S43 100.3(6) . .
C44 C45 H45A 109.7 . .
C44 C45 H45B 109.2 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.2 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.7 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C44 C47 H47A 109.6 . .
C44 C47 H47B 109.4 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O1A S1A O2A 120.0(5) . .
O1A S1A O3A 114.0(5) . .
O2A S1A O3A 114.8(4) . .
O1A S1A C1A 99.7(6) . .
O2A S1A C1A 103.0(4) . .
O3A S1A C1A 101.1(4) . .
F2A C1A F1A 108.6(10) . .
F2A C1A F3A 110.4(7) . .
F1A C1A F3A 108.0(8) . .
F2A C1A S1A 114.6(7) . .
F1A C1A S1A 111.2(5) . .
F3A C1A S1A 103.9(8) . .
Cl3S C2S Cl1S 130(2) . .
Cl3S C2S H2S1 104.7 . .
Cl1S C2S H2S1 104.7 . .
Cl3S C2S H2S2 104.7 . .
Cl1S C2S H2S2 104.7 . .
H2S1 C2S H2S2 105.7 . .
Cl1T C2T Cl1T 122(3) 2_554 .
Cl1T C2T H2T 106.3 2_554 .
Cl1T C2T H2T 108.0 . .
H1UA O1U H1UB 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.898(5) .
Cu1 N7 1.921(5) .
Cu1 N1 1.927(5) .
Cu1 O1 1.952(5) 5_565
Cu1 Cu1 3.0098(14) 5_565
N1 C5 1.327(7) .
N1 C2 1.372(8) .
O1 C26' 1.640(11) .
O1 Cu1 1.952(5) 5_565
C2 C3 1.381(9) .
C2 C13 1.466(9) .
C3 N4 1.382(7) .
C3 C19 1.488(9) .
N4 C5 1.337(8) .
N4 C6 1.484(7) .
C5 C39 1.552(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
N7 C11 1.346(7) .
N7 C8 1.374(8) .
C8 C9 1.365(8) .
C8 C25' 1.477(10) .
C8 C25 1.514(9) .
C9 N10 1.392(8) .
C9 C31 1.473(9) .
N10 C11 1.350(7) .
N10 C12 1.467(7) .
C11 C39 1.537(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.387(13) .
C13 C18 1.394(12) .
C14 C15 1.364(12) .
C14 H14 0.9500 .
C15 C16 1.40(2) .
C15 H15 0.9500 .
C16 C17 1.33(2) .
C16 H16 0.9500 .
C17 C18 1.390(13) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.368(10) .
C19 C20 1.386(9) .
C20 C21 1.397(11) .
C20 H20 0.9500 .
C21 C22 1.329(13) .
C21 H21 0.9500 .
C22 C23 1.392(12) .
C22 H22 0.9500 .
C23 C24 1.366(10) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.383(5) .
C25 C30 1.383(5) .
C26 C27 1.383(5) .
C26 H26 0.9500 .
C27 C28 1.383(5) .
C27 H27 0.9500 .
C28 C29 1.383(5) .
C28 H28 0.9500 .
C29 C30 1.382(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C25' C30' 1.382(5) .
C25' C26' 1.383(5) .
C26' C27' 1.383(5) .
C27' C28' 1.382(5) .
C27' H27' 0.9500 .
C28' C29' 1.383(5) .
C28' H28' 0.9500 .
C29' C30' 1.382(5) .
C29' H29' 0.9500 .
C30' H30' 0.9500 .
C31 C36 1.362(11) .
C31 C32 1.386(11) .
C32 C33 1.364(15) .
C32 H32 0.9500 .
C33 C34 1.302(16) .
C33 H33 0.9500 .
C34 C35 1.366(16) .
C34 H34 0.9500 .
C35 C36 1.442(14) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 O38 1.469(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O38 C39 1.413(6) .
C39 C40 1.589(8) .
C40 C42 1.517(9) .
C40 C41 1.551(8) .
C40 S43 1.841(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
S43 C44 1.858(7) .
C44 C46 1.507(14) .
C44 C45 1.528(10) .
C44 C47 1.541(12) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
S1A O1A 1.393(7) .
S1A O2A 1.428(5) .
S1A O3A 1.436(6) .
S1A C1A 1.879(11) .
C1A F2A 1.298(10) .
C1A F1A 1.321(12) .
C1A F3A 1.385(11) .
Cl1S C2S 1.641(16) .
C2S Cl3S 1.640(16) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
Cl1T C2T 1.642(16) .
C2T Cl1T 1.642(16) 2_554
C2T H2T 0.9899 .
O1U H1UA 0.9000 .
O1U H1UB 0.8999 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1U H1UA Cl3S 0.90 2.63 3.52(4) 168.6
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
N7 Cu1 N1 C5 45.1(5) . .
O1 Cu1 N1 C5 -124.7(5) 5_565 .
Cu1 Cu1 N1 C5 -126.1(4) 5_565 .
N7 Cu1 N1 C2 -155.0(6) . .
O1 Cu1 N1 C2 35.2(6) 5_565 .
Cu1 Cu1 N1 C2 33.9(6) 5_565 .
N7 Cu1 O1 C26' 43.1(5) . .
O1 Cu1 O1 C26' -147.3(6) 5_565 .
Cu1 Cu1 O1 C26' -147.3(6) 5_565 .
N7 Cu1 O1 Cu1 -169.5(3) . 5_565
O1 Cu1 O1 Cu1 0.0 5_565 5_565
C5 N1 C2 C3 3.1(7) . .
Cu1 N1 C2 C3 -159.5(4) . .
C5 N1 C2 C13 -175.8(6) . .
Cu1 N1 C2 C13 21.6(9) . .
N1 C2 C3 N4 -2.1(7) . .
C13 C2 C3 N4 176.6(7) . .
N1 C2 C3 C19 179.1(6) . .
C13 C2 C3 C19 -2.2(13) . .
C2 C3 N4 C5 0.3(7) . .
C19 C3 N4 C5 179.2(6) . .
C2 C3 N4 C6 -177.9(5) . .
C19 C3 N4 C6 1.0(9) . .
C2 N1 C5 N4 -2.9(7) . .
Cu1 N1 C5 N4 160.2(4) . .
C2 N1 C5 C39 177.3(5) . .
Cu1 N1 C5 C39 -19.6(8) . .
C3 N4 C5 N1 1.6(7) . .
C6 N4 C5 N1 179.6(6) . .
C3 N4 C5 C39 -178.6(5) . .
C6 N4 C5 C39 -0.6(10) . .
O1 Cu1 N7 C11 143.8(5) . .
N1 Cu1 N7 C11 -37.0(5) . .
O1 Cu1 N7 C11 90.7(11) 5_565 .
Cu1 Cu1 N7 C11 134.6(4) 5_565 .
O1 Cu1 N7 C8 -25.5(5) . .
N1 Cu1 N7 C8 153.7(5) . .
O1 Cu1 N7 C8 -78.6(12) 5_565 .
Cu1 Cu1 N7 C8 -34.6(6) 5_565 .
C11 N7 C8 C9 0.3(7) . .
Cu1 N7 C8 C9 171.0(4) . .
C11 N7 C8 C25' -174.3(8) . .
Cu1 N7 C8 C25' -3.6(10) . .
C11 N7 C8 C25 168.7(7) . .
Cu1 N7 C8 C25 -20.6(9) . .
N7 C8 C9 N10 -0.1(7) . .
C25' C8 C9 N10 173.8(9) . .
C25 C8 C9 N10 -167.4(7) . .
N7 C8 C9 C31 -178.2(6) . .
C25' C8 C9 C31 -4.3(13) . .
C25 C8 C9 C31 14.6(12) . .
C8 C9 N10 C11 -0.1(6) . .
C31 C9 N10 C11 178.3(5) . .
C8 C9 N10 C12 177.7(5) . .
C31 C9 N10 C12 -4.0(8) . .
C8 N7 C11 N10 -0.3(6) . .
Cu1 N7 C11 N10 -171.4(4) . .
C8 N7 C11 C39 174.9(5) . .
Cu1 N7 C11 C39 3.9(8) . .
C9 N10 C11 N7 0.3(6) . .
C12 N10 C11 N7 -177.2(5) . .
C9 N10 C11 C39 -174.8(5) . .
C12 N10 C11 C39 7.7(9) . .
N1 C2 C13 C14 44.3(10) . .
C3 C2 C13 C14 -134.3(8) . .
N1 C2 C13 C18 -135.0(7) . .
C3 C2 C13 C18 46.4(11) . .
C18 C13 C14 C15 2.4(13) . .
C2 C13 C14 C15 -176.9(8) . .
C13 C14 C15 C16 -0.6(15) . .
C14 C15 C16 C17 -1.3(17) . .
C15 C16 C17 C18 1.5(18) . .
C16 C17 C18 C13 0.3(14) . .
C14 C13 C18 C17 -2.2(12) . .
C2 C13 C18 C17 177.1(7) . .
C2 C3 C19 C24 -120.4(8) . .
N4 C3 C19 C24 61.0(9) . .
C2 C3 C19 C20 59.4(10) . .
N4 C3 C19 C20 -119.2(7) . .
C24 C19 C20 C21 1.5(11) . .
C3 C19 C20 C21 -178.2(7) . .
C19 C20 C21 C22 -3.5(13) . .
C20 C21 C22 C23 3.9(15) . .
C21 C22 C23 C24 -2.4(14) . .
C22 C23 C24 C19 0.6(13) . .
C20 C19 C24 C23 -0.2(11) . .
C3 C19 C24 C23 179.6(7) . .
C9 C8 C25 C26 124.1(8) . .
N7 C8 C25 C26 -41.7(10) . .
C25' C8 C25 C26 -135(3) . .
C9 C8 C25 C30 -63.4(11) . .
N7 C8 C25 C30 130.8(7) . .
C25' C8 C25 C30 38(2) . .
C30 C25 C26 C27 0.0(2) . .
C8 C25 C26 C27 172.4(10) . .
C25 C26 C27 C28 0.0(2) . .
C26 C27 C28 C29 0.1(5) . .
C27 C28 C29 C30 0.0(7) . .
C28 C29 C30 C25 -0.1(7) . .
C26 C25 C30 C29 0.1(5) . .
C8 C25 C30 C29 -172.5(10) . .
C9 C8 C25' C30' 25.7(13) . .
N7 C8 C25' C30' -161.0(7) . .
C25 C8 C25' C30' -65(3) . .
C9 C8 C25' C26' -156.4(7) . .
N7 C8 C25' C26' 16.9(13) . .
C25 C8 C25' C26' 113(3) . .
C30' C25' C26' C27' -0.1(2) . .
C8 C25' C26' C27' -177.9(12) . .
C30' C25' C26' O1 -172.9(10) . .
C8 C25' C26' O1 9.2(11) . .
Cu1 O1 C26' C25' -43.4(8) . .
Cu1 O1 C26' C25' -177.5(6) 5_565 .
Cu1 O1 C26' C27' 143.6(6) . .
Cu1 O1 C26' C27' 9.5(11) 5_565 .
C25' C26' C27' C28' -0.1(2) . .
O1 C26' C27' C28' 173.1(9) . .
C26' C27' C28' C29' 0.1(5) . .
C27' C28' C29' C30' 0.0(7) . .
C26' C25' C30' C29' 0.2(5) . .
C8 C25' C30' C29' 178.2(11) . .
C28' C29' C30' C25' -0.1(7) . .
C8 C9 C31 C36 73.8(10) . .
N10 C9 C31 C36 -104.1(8) . .
C8 C9 C31 C32 -108.3(9) . .
N10 C9 C31 C32 73.8(9) . .
C36 C31 C32 C33 0.1(14) . .
C9 C31 C32 C33 -177.8(9) . .
C31 C32 C33 C34 -4.7(19) . .
C32 C33 C34 C35 7.6(19) . .
C33 C34 C35 C36 -6.0(17) . .
C32 C31 C36 C35 1.3(12) . .
C9 C31 C36 C35 179.2(7) . .
C34 C35 C36 C31 1.5(14) . .
C37 O38 C39 C11 -62.2(6) . .
C37 O38 C39 C5 59.9(6) . .
C37 O38 C39 C40 179.0(5) . .
N7 C11 C39 O38 154.8(5) . .
N10 C11 C39 O38 -30.8(8) . .
N7 C11 C39 C5 33.9(7) . .
N10 C11 C39 C5 -151.7(5) . .
N7 C11 C39 C40 -89.0(6) . .
N10 C11 C39 C40 85.5(6) . .
N1 C5 C39 O38 -146.8(5) . .
N4 C5 C39 O38 33.4(8) . .
N1 C5 C39 C11 -25.6(8) . .
N4 C5 C39 C11 154.6(5) . .
N1 C5 C39 C40 97.1(6) . .
N4 C5 C39 C40 -82.7(7) . .
O38 C39 C40 C42 -66.3(6) . .
C11 C39 C40 C42 175.1(4) . .
C5 C39 C40 C42 51.8(6) . .
O38 C39 C40 C41 173.2(5) . .
C11 C39 C40 C41 54.6(6) . .
C5 C39 C40 C41 -68.7(6) . .
O38 C39 C40 S43 61.5(5) . .
C11 C39 C40 S43 -57.0(5) . .
C5 C39 C40 S43 179.7(4) . .
C42 C40 S43 C44 31.1(5) . .
C41 C40 S43 C44 146.6(4) . .
C39 C40 S43 C44 -96.5(5) . .
C40 S43 C44 C46 54.4(7) . .
C40 S43 C44 C45 -72.9(7) . .
C40 S43 C44 C47 171.9(5) . .
O1A S1A C1A F2A 53.5(9) . .
O2A S1A C1A F2A 177.6(7) . .
O3A S1A C1A F2A -63.5(8) . .
O1A S1A C1A F1A 177.1(7) . .
O2A S1A C1A F1A -58.9(7) . .
O3A S1A C1A F1A 60.0(7) . .
O1A S1A C1A F3A -67.0(6) . .
O2A S1A C1A F3A 57.1(6) . .
O3A S1A C1A F3A 176.0(6) . .
