#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/06/4310662.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_4310662
loop_
_publ_author_name
'Jane Kuzelka'
'Sumitra Mukhopadhyay'
'Bernhard Spingler'
'Stephen J. Lippard'
_publ_section_title
;
 Synthesis and Characterization of Cu2(I,I), Cu2(I,II), and Cu2(II,II)
 Compounds Supported by Two Phthalazine-Based Ligands: Influence of a
 Hydrophobic Pocket
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1751
_journal_page_last               1761
_journal_paper_doi               10.1021/ic035009r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C40.5 H23 Cu2 F9 N9.75 O10 S3'
_chemical_formula_weight         1200.45
_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                 111.357(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.197(4)
_cell_length_b                   23.198(4)
_cell_length_c                   22.497(4)
_cell_measurement_temperature    188(2)
_cell_volume                     10303(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26967
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.925357
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4810
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9099
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.156
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1519P)²+47.3100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2546
_reflns_number_gt                5664
_reflns_number_total             9099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035009rsi20030904_111604_2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C40.50 H23 Cu2 F9 N9.75 O10 S3'
_cod_database_code               4310662
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 0.69639(4) 0.22315(4) 0.79762(4) 0.0359(3) Uani 1 1 d . . .
Cu2 Cu 0.70157(4) 0.22900(4) 0.65837(4) 0.0368(3) Uani 1 1 d . . .
O1 O 0.6534(2) 0.2025(2) 0.7099(2) 0.0395(11) Uani 1 1 d D . .
H31 H 0.638(4) 0.1686(15) 0.703(4) 0.047 Uiso 1 1 d D . .
N1 N 0.7019(3) 0.3038(2) 0.7629(2) 0.0304(12) Uani 1 1 d . . .
N2 N 0.7031(3) 0.3064(2) 0.7024(2) 0.0323(12) Uani 1 1 d . . .
N3 N 0.6118(3) 0.2590(3) 0.8283(2) 0.0368(14) Uani 1 1 d . . .
N4 N 0.7558(3) 0.2516(3) 0.8842(2) 0.0389(14) Uani 1 1 d . . .
N5 N 0.6161(3) 0.2684(3) 0.5757(3) 0.0417(15) Uani 1 1 d . . .
N6 N 0.7627(3) 0.2642(3) 0.6183(2) 0.0399(14) Uani 1 1 d . . .
N7 N 0.6895(4) 0.1418(3) 0.8229(3) 0.0549(17) Uani 1 1 d . . .
N8 N 0.7022(3) 0.1512(3) 0.6196(3) 0.0548(18) Uani 1 1 d . . .
C1 C 0.6730(7) 0.5083(4) 0.7618(5) 0.087(4) Uani 1 1 d . . .
H1A H 0.6672 0.5420 0.7816 0.105 Uiso 1 1 calc R . .
C2 C 0.6743(7) 0.5105(4) 0.7008(5) 0.089(4) Uani 1 1 d . . .
H2A H 0.6697 0.5459 0.6802 0.107 Uiso 1 1 calc R . .
C3 C 0.6802(5) 0.4572(4) 0.7931(4) 0.062(2) Uani 1 1 d . . .
H3A H 0.6797 0.4563 0.8342 0.074 Uiso 1 1 calc R . .
C4 C 0.6823(5) 0.4620(4) 0.6702(4) 0.062(2) Uani 1 1 d . . .
H4A H 0.6830 0.4644 0.6292 0.075 Uiso 1 1 calc R . .
C5 C 0.6884(4) 0.4061(3) 0.7642(3) 0.0413(17) Uani 1 1 d . . .
C6 C 0.6893(4) 0.4083(3) 0.7009(3) 0.0414(17) Uani 1 1 d . . .
C7 C 0.6947(3) 0.3508(3) 0.7915(3) 0.0337(15) Uani 1 1 d . . .
C8 C 0.6958(3) 0.3549(3) 0.6722(3) 0.0377(16) Uani 1 1 d . . .
C9 C 0.6895(3) 0.3409(3) 0.8571(3) 0.0332(15) Uani 1 1 d . . .
H9A H 0.6913 0.3787 0.8771 0.040 Uiso 1 1 calc R . .
C10 C 0.6919(3) 0.3510(3) 0.6032(3) 0.0362(16) Uani 1 1 d . . .
H10A H 0.6928 0.3904 0.5876 0.043 Uiso 1 1 calc R . .
C11 C 0.6195(3) 0.3146(3) 0.8459(3) 0.0358(16) Uani 1 1 d . . .
C12 C 0.5692(4) 0.3470(4) 0.8553(3) 0.0458(19) Uani 1 1 d . . .
H12A H 0.5755 0.3858 0.8661 0.055 Uiso 1 1 calc R . .
C13 C 0.5090(4) 0.3192(5) 0.8481(4) 0.059(2) Uani 1 1 d . . .
H13A H 0.4741 0.3395 0.8543 0.071 Uiso 1 1 calc R . .
C14 C 0.5006(4) 0.2621(5) 0.8320(3) 0.057(2) Uani 1 1 d . . .
H14A H 0.4606 0.2431 0.8279 0.069 Uiso 1 1 calc R . .
C15 C 0.5526(4) 0.2335(4) 0.8221(3) 0.0481(19) Uani 1 1 d . . .
H15A H 0.5468 0.1948 0.8106 0.058 Uiso 1 1 calc R . .
C16 C 0.7455(3) 0.3043(3) 0.9023(3) 0.0363(16) Uani 1 1 d . . .
C17 C 0.7832(4) 0.3250(4) 0.9624(3) 0.051(2) Uani 1 1 d . . .
H17A H 0.7760 0.3620 0.9745 0.061 Uiso 1 1 calc R . .
C18 C 0.8312(4) 0.2903(5) 1.0039(4) 0.066(3) Uani 1 1 d . . .
H18A H 0.8570 0.3036 1.0445 0.079 Uiso 1 1 calc R . .
C19 C 0.8413(4) 0.2360(5) 0.9858(4) 0.057(2) Uani 1 1 d . . .
H19A H 0.8734 0.2118 1.0139 0.068 Uiso 1 1 calc R . .
C20 C 0.8032(4) 0.2178(4) 0.9252(3) 0.049(2) Uani 1 1 d . . .
H20A H 0.8104 0.1811 0.9123 0.058 Uiso 1 1 calc R . .
C21 C 0.6248(4) 0.3237(3) 0.5625(3) 0.0403(17) Uani 1 1 d . . .
C22 C 0.5765(4) 0.3539(4) 0.5146(3) 0.056(2) Uani 1 1 d . . .
H22A H 0.5833 0.3922 0.5065 0.067 Uiso 1 1 calc R . .
C23 C 0.5172(4) 0.3254(5) 0.4789(4) 0.070(3) Uani 1 1 d . . .
H23A H 0.4833 0.3449 0.4468 0.084 Uiso 1 1 calc R . .
C24 C 0.5084(4) 0.2688(5) 0.4905(4) 0.063(3) Uani 1 1 d . . .
H24A H 0.4696 0.2489 0.4659 0.075 Uiso 1 1 calc R . .
C25 C 0.5586(4) 0.2423(4) 0.5397(4) 0.053(2) Uani 1 1 d . . .
H25A H 0.5524 0.2040 0.5486 0.064 Uiso 1 1 calc R . .
C26 C 0.7514(3) 0.3179(4) 0.5963(3) 0.0410(17) Uani 1 1 d . . .
C27 C 0.7896(4) 0.3435(4) 0.5654(4) 0.057(2) Uani 1 1 d . . .
H27A H 0.7806 0.3811 0.5506 0.068 Uiso 1 1 calc R . .
C28 C 0.8401(4) 0.3133(5) 0.5567(4) 0.063(2) Uani 1 1 d . . .
H28A H 0.8657 0.3297 0.5352 0.075 Uiso 1 1 calc R . .
C29 C 0.8532(4) 0.2577(5) 0.5802(4) 0.065(3) Uani 1 1 d . . .
H29A H 0.8880 0.2363 0.5753 0.079 Uiso 1 1 calc R . .
C30 C 0.8139(4) 0.2349(4) 0.6108(3) 0.048(2) Uani 1 1 d . . .
H30A H 0.8230 0.1977 0.6270 0.058 Uiso 1 1 calc R . .
C31 C 0.6734(5) 0.0965(5) 0.8223(5) 0.072(3) Uani 1 1 d . . .
C32 C 0.6549(7) 0.0326(5) 0.8195(8) 0.113(5) Uani 1 1 d . . .
C33 C 0.6973(5) 0.1072(5) 0.5987(4) 0.068(3) Uani 1 1 d . . .
C34 C 0.6880(8) 0.0490(6) 0.5697(7) 0.120(5) Uani 1 1 d . . .
S1 S 0.68248(13) 0.47242(12) 1.00073(13) 0.0729(7) Uani 1 1 d . . .
O2 O 0.7175(7) 0.4291(7) 1.0528(6) 0.199(6) Uani 1 1 d . . .
O3 O 0.6989(5) 0.5270(3) 1.0248(4) 0.107(3) Uani 1 1 d . . .
O4 O 0.6824(5) 0.4590(4) 0.9417(4) 0.110(3) Uani 1 1 d . . .
C35 C 0.6019(6) 0.4566(5) 1.0013(5) 0.080(3) Uani 1 1 d . . .
F1 F 0.5805(6) 0.4054(5) 0.9839(5) 0.189(6) Uani 1 1 d . . .
F2 F 0.5886(4) 0.4712(5) 1.0492(4) 0.157(4) Uani 1 1 d . . .
F3 F 0.5561(4) 0.4876(7) 0.9546(6) 0.212(6) Uani 1 1 d . . .
S2 S 0.36443(8) 0.32237(8) 0.28437(8) 0.0400(4) Uani 1 1 d . . .
O5 O 0.3752(4) 0.3552(3) 0.2351(3) 0.0677(17) Uani 1 1 d . . .
O6 O 0.3018(3) 0.2919(4) 0.2637(3) 0.083(2) Uani 1 1 d . . .
O7 O 0.3830(3) 0.3501(2) 0.3455(2) 0.0531(14) Uani 1 1 d . . .
C36 C 0.4262(6) 0.2664(4) 0.2988(4) 0.074(3) Uani 1 1 d . . .
F4 F 0.4210(6) 0.2306(3) 0.3427(3) 0.152(4) Uani 1 1 d . . .
F5 F 0.4890(3) 0.2881(4) 0.3211(3) 0.136(4) Uani 1 1 d . . .
F6 F 0.4187(4) 0.2369(3) 0.2466(3) 0.094(2) Uani 1 1 d . . .
S3 S 0.4718(3) 0.0668(2) 0.8401(5) 0.105(3) Uani 0.566(8) 1 d P A 1
O8 O 0.5040(14) 0.1035(12) 0.8047(13) 0.191(8) Uiso 0.566(8) 1 d PU A 1
O9 O 0.4343(13) 0.1110(11) 0.8338(11) 0.156(7) Uiso 0.566(8) 1 d PU A 1
O10 O 0.4858(15) 0.0055(12) 0.8305(14) 0.163(8) Uiso 0.566(8) 1 d PU A 1
C37 C 0.529(2) 0.0722(19) 0.913(2) 0.165(9) Uiso 0.566(8) 1 d PU A 1
F7 F 0.5222(10) 0.1279(8) 0.9448(10) 0.179(6) Uiso 0.566(8) 1 d PDU A 1
F8 F 0.5194(12) 0.0401(9) 0.9535(12) 0.205(7) Uiso 0.566(8) 1 d PDU A 1
F9 F 0.5852(12) 0.0805(9) 0.9154(11) 0.199(7) Uiso 0.566(8) 1 d PDU A 1
S3A S 0.4629(6) 0.0831(4) 0.8854(5) 0.132(4) Uani 0.434(8) 1 d PD A 2
O8A O 0.5170(15) 0.1193(12) 0.8782(14) 0.219(10) Uiso 0.434(8) 1 d PDU A 2
O9A O 0.4025(11) 0.0826(11) 0.8312(10) 0.131(7) Uiso 0.434(8) 1 d PDU A 2
O10A O 0.4567(14) 0.0925(12) 0.9460(12) 0.182(9) Uiso 0.434(8) 1 d PDU A 2
F7A F 0.5634(10) 0.0197(10) 0.9472(11) 0.173(8) Uiso 0.434(8) 1 d PDU A 2
F8A F 0.4392(16) -0.0226(9) 0.8951(14) 0.251(10) Uiso 0.434(8) 1 d PDU A 2
F9A F 0.5038(15) 0.0128(13) 0.8227(14) 0.190(9) Uiso 0.434(8) 1 d PDU A 2
C37A C 0.4963(10) 0.0152(9) 0.8889(9) 0.201(10) Uiso 0.434(8) 1 d PDU A 2
N1S N 0.6395(15) 0.6128(13) 0.9113(14) 0.141(9) Uiso 0.50 1 d P . .
C1S C 0.5948(13) 0.5894(11) 0.8765(12) 0.088(7) Uiso 0.50 1 d P . .
C2S C 0.5267(12) 0.5654(10) 0.8378(11) 0.136(7) Uiso 0.75 1 d P . .
C3S C 0.5028(17) 0.5085(16) 0.8110(17) 0.058(9) Uiso 0.25 1 d P . .
N2S N 0.4904(19) 0.4681(16) 0.7847(18) 0.084(10) Uiso 0.25 1 d P . .
N3S N 0.4949(13) 0.1147(13) 1.0726(14) 0.144(10) Uiso 0.50 1 d PD . .
C4S C 0.5504(12) 0.1045(14) 1.0941(14) 0.121(10) Uiso 0.50 1 d PD . .
C5S C 0.6215(12) 0.1011(11) 1.1256(12) 0.097(7) Uiso 0.50 1 d PD . .
N4S N 0.6383(9) 0.1055(6) 1.2681(12) 0.115(8) Uani 0.50 1 d PDU . .
C6S C 0.5788(9) 0.1067(12) 1.2662(17) 0.135(10) Uani 0.50 1 d PDU . .
C7S C 0.5000 0.1058(11) 1.2500 0.164(9) Uani 1 2 d SDU . .
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'
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
_geom_angle_publ_flag
O1 Cu1 N7 90.0(3) . . ?
O1 Cu1 N4 168.6(2) . . ?
N7 Cu1 N4 96.9(3) . . ?
O1 Cu1 N1 84.7(2) . . ?
N7 Cu1 N1 174.5(3) . . ?
N4 Cu1 N1 88.1(2) . . ?
O1 Cu1 N3 105.66(19) . . ?
N7 Cu1 N3 96.3(3) . . ?
N4 Cu1 N3 82.7(2) . . ?
N1 Cu1 N3 86.7(2) . . ?
O1 Cu1 Cu2 33.53(15) . . ?
N7 Cu1 Cu2 110.8(2) . . ?
N4 Cu1 Cu2 135.07(16) . . ?
N1 Cu1 Cu2 63.76(14) . . ?
N3 Cu1 Cu2 126.24(13) . . ?
O1 Cu2 N6 169.8(2) . . ?
O1 Cu2 N8 93.7(3) . . ?
N6 Cu2 N8 93.6(3) . . ?
O1 Cu2 N2 84.6(2) . . ?
N6 Cu2 N2 87.8(2) . . ?
N8 Cu2 N2 177.1(2) . . ?
O1 Cu2 N5 100.7(2) . . ?
N6 Cu2 N5 85.4(2) . . ?
N8 Cu2 N5 97.8(2) . . ?
N2 Cu2 N5 84.9(2) . . ?
O1 Cu2 Cu1 33.62(15) . . ?
N6 Cu2 Cu1 136.20(16) . . ?
N8 Cu2 Cu1 113.5(2) . . ?
N2 Cu2 Cu1 63.89(14) . . ?
N5 Cu2 Cu1 121.53(14) . . ?
Cu2 O1 Cu1 112.8(3) . . ?
C7 N1 N2 120.1(5) . . ?
C7 N1 Cu1 122.9(4) . . ?
N2 N1 Cu1 116.2(4) . . ?
C8 N2 N1 121.2(6) . . ?
C8 N2 Cu2 122.0(4) . . ?
N1 N2 Cu2 116.1(4) . . ?
C11 N3 C15 117.5(6) . . ?
C11 N3 Cu1 114.3(4) . . ?
C15 N3 Cu1 127.5(5) . . ?
C16 N4 C20 119.4(6) . . ?
C16 N4 Cu1 118.9(4) . . ?
C20 N4 Cu1 121.6(6) . . ?
C25 N5 C21 117.9(7) . . ?
C25 N5 Cu2 126.4(6) . . ?
C21 N5 Cu2 115.7(4) . . ?
C26 N6 C30 118.1(6) . . ?
C26 N6 Cu2 119.4(4) . . ?
C30 N6 Cu2 122.4(5) . . ?
C31 N7 Cu1 162.4(8) . . ?
C33 N8 Cu2 173.9(8) . . ?
C3 C1 C2 120.4(9) . . ?
C4 C2 C1 121.5(8) . . ?
C1 C3 C5 120.7(7) . . ?
C2 C4 C6 119.6(7) . . ?
C3 C5 C7 125.5(6) . . ?
C3 C5 C6 118.8(7) . . ?
C7 C5 C6 115.7(6) . . ?
C4 C6 C8 123.9(6) . . ?
C4 C6 C5 118.9(7) . . ?
C8 C6 C5 117.2(6) . . ?
N1 C7 C5 123.8(6) . . ?
N1 C7 C9 114.3(6) . . ?
C5 C7 C9 121.8(6) . . ?
N2 C8 C6 121.9(6) . . ?
N2 C8 C10 115.8(6) . . ?
C6 C8 C10 122.2(6) . . ?
C16 C9 C7 114.7(5) . . ?
C16 C9 C11 111.2(6) . . ?
C7 C9 C11 107.7(5) . . ?
C21 C10 C8 109.2(5) . . ?
C21 C10 C26 110.7(6) . . ?
C8 C10 C26 113.0(5) . . ?
N3 C11 C12 123.3(7) . . ?
N3 C11 C9 115.9(6) . . ?
C12 C11 C9 120.8(7) . . ?
C11 C12 C13 117.3(8) . . ?
C14 C13 C12 120.6(8) . . ?
C13 C14 C15 118.4(7) . . ?
N3 C15 C14 122.9(8) . . ?
N4 C16 C17 121.1(7) . . ?
N4 C16 C9 119.0(6) . . ?
C17 C16 C9 119.8(7) . . ?
C18 C17 C16 119.1(9) . . ?
C19 C18 C17 120.0(8) . . ?
C18 C19 C20 118.8(8) . . ?
N4 C20 C19 121.7(9) . . ?
N5 C21 C22 122.4(8) . . ?
N5 C21 C10 115.9(6) . . ?
C22 C21 C10 121.7(8) . . ?
C21 C22 C23 118.0(9) . . ?
C24 C23 C22 120.3(8) . . ?
C23 C24 C25 117.8(8) . . ?
N5 C25 C24 123.6(9) . . ?
N6 C26 C27 122.2(7) . . ?
N6 C26 C10 118.4(6) . . ?
C27 C26 C10 119.3(7) . . ?
C28 C27 C26 119.4(9) . . ?
C27 C28 C29 119.1(8) . . ?
C30 C29 C28 118.7(8) . . ?
N6 C30 C29 122.5(8) . . ?
N7 C31 C32 175.9(12) . . ?
N8 C33 C34 177.8(12) . . ?
O4 S1 O3 120.4(5) . . ?
O4 S1 O2 115.4(8) . . ?
O3 S1 O2 108.9(8) . . ?
O4 S1 C35 107.7(5) . . ?
O3 S1 C35 107.3(5) . . ?
O2 S1 C35 93.4(7) . . ?
F2 C35 F1 110.2(10) . . ?
F2 C35 F3 101.7(12) . . ?
F1 C35 F3 100.4(11) . . ?
F2 C35 S1 118.4(8) . . ?
F1 C35 S1 115.5(10) . . ?
F3 C35 S1 108.1(8) . . ?
O6 S2 O5 113.9(4) . . ?
O6 S2 O7 115.6(3) . . ?
O5 S2 O7 116.0(4) . . ?
O6 S2 C36 103.4(5) . . ?
O5 S2 C36 102.3(5) . . ?
O7 S2 C36 102.9(4) . . ?
F6 C36 F4 108.8(8) . . ?
F6 C36 F5 108.0(9) . . ?
F4 C36 F5 107.3(9) . . ?
F6 C36 S2 112.0(7) . . ?
F4 C36 S2 109.6(8) . . ?
F5 C36 S2 111.0(7) . . ?
O9 S3 O10 154.9(18) . . ?
O9 S3 O8 82.4(15) . . ?
O10 S3 O8 108.4(17) . . ?
O9 S3 C37 105(2) . . ?
O10 S3 C37 96.0(19) . . ?
O8 S3 C37 100.0(19) . . ?
F9 C37 F8 120(4) . . ?
F9 C37 F7 96(3) . . ?
F8 C37 F7 96(3) . . ?
F9 C37 S3 115(3) . . ?
F8 C37 S3 115(3) . . ?
F7 C37 S3 112(3) . . ?
O9A S3A O10A 117.0(13) . . ?
O9A S3A O8A 113.9(12) . . ?
O10A S3A O8A 111.3(12) . . ?
O9A S3A C37A 105.1(11) . . ?
O10A S3A C37A 106.0(11) . . ?
O8A S3A C37A 101.7(12) . . ?
F8A C37A F7A 118.2(12) . . ?
F8A C37A F9A 115.0(12) . . ?
F7A C37A F9A 115.6(12) . . ?
F8A C37A S3A 101.6(14) . . ?
F7A C37A S3A 102.3(13) . . ?
F9A C37A S3A 99.9(14) . . ?
N1S C1S C2S 167(3) . . ?
C3S C2S C1S 134(2) . . ?
N2S C3S C2S 169(4) . . ?
C3S N2S N2S 113(3) . 2_656 ?
N3S C4S C5S 170(4) . . ?
N4S C6S C7S 169(3) . . ?
C6S C7S C6S 178(3) 2_657 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.909(5) . ?
Cu1 N7 1.993(8) . ?
Cu1 N4 2.006(6) . ?
Cu1 N1 2.048(6) . ?
Cu1 N3 2.299(5) . ?
Cu1 Cu2 3.1774(12) . ?
Cu2 O1 1.905(5) . ?
Cu2 N6 2.001(6) . ?
Cu2 N8 2.006(8) . ?
Cu2 N2 2.046(6) . ?
Cu2 N5 2.264(6) . ?
N1 C7 1.302(8) . ?
N1 N2 1.372(7) . ?
N2 C8 1.295(9) . ?
N3 C11 1.341(9) . ?
N3 C15 1.348(9) . ?
N4 C16 1.334(10) . ?
N4 C20 1.342(9) . ?
N5 C25 1.338(10) . ?
N5 C21 1.344(10) . ?
N6 C26 1.329(10) . ?
N6 C30 1.342(9) . ?
N7 C31 1.103(12) . ?
N8 C33 1.114(11) . ?
C1 C3 1.358(12) . ?
C1 C2 1.385(12) . ?
C2 C4 1.360(13) . ?
C3 C5 1.393(11) . ?
C4 C6 1.406(11) . ?
C5 C7 1.407(10) . ?
C5 C6 1.432(9) . ?
C6 C8 1.427(10) . ?
C7 C9 1.536(8) . ?
C8 C10 1.526(8) . ?
C9 C16 1.511(9) . ?
C9 C11 1.538(9) . ?
C10 C21 1.522(10) . ?
C10 C26 1.532(9) . ?
C11 C12 1.383(10) . ?
C12 C13 1.385(11) . ?
C13 C14 1.367(14) . ?
C14 C15 1.374(11) . ?
C16 C17 1.382(10) . ?
C17 C18 1.365(12) . ?
C18 C19 1.363(13) . ?
C19 C20 1.375(11) . ?
C21 C22 1.376(10) . ?
C22 C23 1.389(13) . ?
C23 C24 1.364(14) . ?
C24 C25 1.371(12) . ?
C26 C27 1.379(10) . ?
C27 C28 1.351(12) . ?
C28 C29 1.383(14) . ?
C29 C30 1.365(12) . ?
C31 C32 1.528(16) . ?
C33 C34 1.481(15) . ?
S1 O4 1.362(7) . ?
S1 O3 1.370(7) . ?
S1 O2 1.517(11) . ?
S1 C35 1.750(11) . ?
C35 F2 1.255(11) . ?
C35 F1 1.282(12) . ?
C35 F3 1.349(15) . ?
S2 O6 1.424(6) . ?
S2 O5 1.429(6) . ?
S2 O7 1.437(5) . ?
S2 C36 1.787(10) . ?
C36 F6 1.318(10) . ?
C36 F4 1.326(13) . ?
C36 F5 1.338(13) . ?
S3 O9 1.27(2) . ?
S3 O10 1.48(3) . ?
S3 O8 1.49(3) . ?
S3 C37 1.66(4) . ?
C37 F9 1.19(4) . ?
C37 F8 1.25(4) . ?
C37 F7 1.51(4) . ?
S3A O9A 1.41(2) . ?
S3A O10A 1.43(2) . ?
S3A O8A 1.48(2) . ?
S3A C37A 1.72(2) . ?
F7A C37A 1.55(2) . ?
F8A C37A 1.54(2) . ?
F9A C37A 1.56(2) . ?
N1S C1S 1.13(3) . ?
C1S C2S 1.50(3) . ?
C2S C3S 1.46(4) . ?
C3S N2S 1.09(4) . ?
N2S N2S 1.75(7) 2_656 ?
N3S C4S 1.121(18) . ?
C4S C5S 1.415(18) . ?
N4S C6S 1.246(17) . ?
C6S C7S 1.575(17) . ?
C7S C6S 1.575(17) 2_657 ?
