#------------------------------------------------------------------------------
#$Date: 2018-08-16 01:01:38 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/27/7102777.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_7102777
loop_
_publ_author_name
'Clayton, Hayley J.'
'Harding, Lindsay P.'
'Irvine, John P.'
'Jeffery, John C.'
'Riis-Johannessen, T.'
'Laws, Andrew P.'
'Rice, Craig R.'
'Whitehead, Martina'
_publ_section_title
;
 Metal-specific allosteric activation and deactivation of a diamine
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              108
_journal_page_last               110
_journal_paper_doi               10.1039/b714256k
_journal_year                    2008
_chemical_formula_moiety         '[Cu2(l)2][PF6]2.3MeCN'
_chemical_formula_sum            'C42 H41 Cu2 F12 N15 P2 S4'
_chemical_formula_weight         1301.16
_chemical_name_common            (Cu2(l)2)(PF6)2.3MeCN
_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                 103.1370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1593(2)
_cell_length_b                   36.2844(7)
_cell_length_c                   12.3673(3)
_cell_measurement_reflns_used    6143
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      138.262
_cell_measurement_theta_min      4.871
_cell_volume                     5313.57(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 ° in ω'
_diffrn_radiation_monochromator  'Osmic ConFocal MaxFlux mirror optics'
_diffrn_radiation_source         '4.8 kW rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30844
_diffrn_reflns_theta_full        70.26
_diffrn_reflns_theta_max         70.26
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    3.836
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.445475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         8480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0561P)²+0.4941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                6374
_reflns_number_total             8480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714256k.txt
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7102777
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 0.62136(3) 0.189062(12) 0.03412(4) 0.03820(14) Uani 1 1 d . . .
Cu2 Cu 0.64625(4) 0.085785(12) 0.02037(4) 0.04079(14) Uani 1 1 d . . .
N11 N 0.5596(2) 0.20013(7) 0.1680(2) 0.0398(6) Uani 1 1 d . . .
C12 C 0.6163(3) 0.18354(9) 0.2581(3) 0.0406(8) Uani 1 1 d . . .
S13 S 0.55777(8) 0.18911(3) 0.37147(8) 0.0583(3) Uani 1 1 d . . .
C14 C 0.4531(3) 0.21532(11) 0.2926(3) 0.0609(11) Uani 1 1 d . . .
H1 H 0.3949 0.2261 0.3190 0.073 Uiso 1 1 calc R . .
C15 C 0.4653(3) 0.21854(10) 0.1865(3) 0.0487(9) Uani 1 1 d . . .
C16 C 0.3937(3) 0.23956(11) 0.0932(4) 0.0621(11) Uani 1 1 d . . .
H2A H 0.3313 0.2504 0.1174 0.093 Uiso 1 1 calc R . .
H3B H 0.3657 0.2232 0.0322 0.093 Uiso 1 1 calc R . .
H4C H 0.4379 0.2587 0.0700 0.093 Uiso 1 1 calc R . .
N21 N 0.74173(19) 0.16107(6) 0.1554(2) 0.0338(6) Uani 1 1 d . . .
C22 C 0.8369(2) 0.14447(7) 0.1432(3) 0.0351(7) Uani 1 1 d . . .
C23 C 0.9166(3) 0.12995(8) 0.2328(3) 0.0442(8) Uani 1 1 d . . .
C24 C 0.8918(3) 0.13217(9) 0.3370(3) 0.0505(9) Uani 1 1 d . . .
H5 H 0.9418 0.1223 0.3984 0.061 Uiso 1 1 calc R . .
C25 C 0.7944(3) 0.14878(9) 0.3500(3) 0.0468(8) Uani 1 1 d . . .
H6 H 0.7777 0.1501 0.4196 0.056 Uiso 1 1 calc R . .
C26 C 0.7209(3) 0.16365(8) 0.2570(3) 0.0393(7) Uani 1 1 d . . .
N27 N 1.0149(3) 0.11456(10) 0.2171(5) 0.0592(11) Uani 1 1 d . . .
N31 N 0.76789(19) 0.11714(6) -0.0340(2) 0.0350(6) Uani 1 1 d . . .
C32 C 0.8450(2) 0.13980(7) 0.0255(3) 0.0345(7) Uani 1 1 d . . .
C33 C 0.9229(2) 0.15900(8) -0.0216(3) 0.0400(8) Uani 1 1 d . . .
C34 C 0.9150(3) 0.15506(9) -0.1343(3) 0.0502(9) Uani 1 1 d . . .
H7 H 0.9632 0.1682 -0.1687 0.060 Uiso 1 1 calc R . .
C35 C 0.8355(3) 0.13158(9) -0.1956(3) 0.0497(9) Uani 1 1 d . . .
H8 H 0.8299 0.1285 -0.2714 0.060 Uiso 1 1 calc R . .
C36 C 0.7637(3) 0.11250(8) -0.1420(3) 0.0414(8) Uani 1 1 d . . .
N37 N 1.0057(2) 0.18083(8) 0.0423(3) 0.0489(8) Uani 1 1 d . . .
N41 N 0.6176(2) 0.06775(7) -0.1390(2) 0.0418(6) Uani 1 1 d . . .
C42 C 0.6788(3) 0.08589(9) -0.1967(3) 0.0434(8) Uani 1 1 d . . .
S43 S 0.64943(9) 0.07476(3) -0.33537(9) 0.0676(3) Uani 1 1 d . . .
C44 C 0.5492(4) 0.04442(12) -0.3131(4) 0.0685(12) Uani 1 1 d . . .
H9 H 0.5044 0.0301 -0.3684 0.082 Uiso 1 1 calc R . .
C45 C 0.5431(3) 0.04378(10) -0.2063(3) 0.0538(9) Uani 1 1 d . . .
C46 C 0.4681(4) 0.02038(12) -0.1543(4) 0.0721(12) Uani 1 1 d . . .
H10A H 0.4049 0.0121 -0.2105 0.108 Uiso 1 1 calc R . .
H11B H 0.4414 0.0346 -0.0999 0.108 Uiso 1 1 calc R . .
H12C H 0.5097 -0.0005 -0.1190 0.108 Uiso 1 1 calc R . .
N51 N 0.6797(2) 0.06546(7) 0.1765(2) 0.0423(6) Uani 1 1 d . . .
C52 C 0.6029(3) 0.07510(9) 0.2311(3) 0.0482(9) Uani 1 1 d . . .
S53 S 0.63236(11) 0.06082(3) 0.36632(9) 0.0705(3) Uani 1 1 d . . .
C54 C 0.7536(4) 0.04105(11) 0.3478(4) 0.0689(12) Uani 1 1 d . . .
H13 H 0.8044 0.0285 0.4031 0.083 Uiso 1 1 calc R . .
C55 C 0.7672(3) 0.04574(9) 0.2429(3) 0.0549(10) Uani 1 1 d . . .
C56 C 0.8604(3) 0.03182(11) 0.1946(4) 0.0706(12) Uani 1 1 d . . .
H14A H 0.9260 0.0274 0.2531 0.106 Uiso 1 1 calc R . .
H15B H 0.8779 0.0498 0.1441 0.106 Uiso 1 1 calc R . .
H16C H 0.8376 0.0092 0.1555 0.106 Uiso 1 1 calc R . .
N61 N 0.5062(2) 0.10712(7) 0.0719(2) 0.0388(6) Uani 1 1 d . . .
C62 C 0.4198(3) 0.12643(8) 0.0125(3) 0.0424(8) Uani 1 1 d . . .
C63 C 0.3250(3) 0.13596(10) 0.0544(4) 0.0559(10) Uani 1 1 d . . .
C64 C 0.3253(3) 0.12494(11) 0.1621(4) 0.0645(12) Uani 1 1 d . . .
H17 H 0.2646 0.1309 0.1929 0.077 Uiso 1 1 calc R . .
C65 C 0.4141(3) 0.10542(10) 0.2231(3) 0.0562(10) Uani 1 1 d . . .
H18 H 0.4142 0.0982 0.2953 0.067 Uiso 1 1 calc R . .
C66 C 0.5043(3) 0.09644(9) 0.1763(3) 0.0440(8) Uani 1 1 d . . .
N67 N 0.2364(3) 0.15482(12) -0.0096(5) 0.0780(13) Uani 1 1 d . . .
N71 N 0.51487(19) 0.16222(6) -0.1000(2) 0.0366(6) Uani 1 1 d . . .
C72 C 0.4321(2) 0.13761(8) -0.1000(3) 0.0403(8) Uani 1 1 d . . .
C73 C 0.3687(3) 0.12194(10) -0.1983(3) 0.0535(9) Uani 1 1 d . . .
C74 C 0.3949(4) 0.13215(10) -0.2978(4) 0.0613(11) Uani 1 1 d . . .
H19 H 0.3558 0.1218 -0.3642 0.074 Uiso 1 1 calc R . .
C75 C 0.4784(3) 0.15747(10) -0.2978(3) 0.0543(9) Uani 1 1 d . . .
H20 H 0.4956 0.1647 -0.3642 0.065 Uiso 1 1 calc R . .
C76 C 0.5367(3) 0.17214(9) -0.1984(3) 0.0413(8) Uani 1 1 d . . .
N77 N 0.2846(4) 0.09711(12) -0.1959(5) 0.0759(12) Uani 1 1 d . . .
N81 N 0.6781(2) 0.21290(6) -0.0910(2) 0.0356(6) Uani 1 1 d . . .
C82 C 0.6290(3) 0.19866(8) -0.1874(3) 0.0387(7) Uani 1 1 d . . .
S83 S 0.68521(8) 0.21328(2) -0.29589(8) 0.0511(2) Uani 1 1 d . . .
C84 C 0.7798(3) 0.23958(9) -0.2054(3) 0.0469(9) Uani 1 1 d . . .
H21 H 0.8346 0.2542 -0.2257 0.056 Uiso 1 1 calc R . .
C85 C 0.7655(2) 0.23665(8) -0.1003(3) 0.0387(8) Uani 1 1 d . . .
C86 C 0.8301(3) 0.25605(9) -0.0008(3) 0.0464(8) Uani 1 1 d . . .
H22A H 0.8986 0.2658 -0.0159 0.070 Uiso 1 1 calc R . .
H23B H 0.8483 0.2391 0.0603 0.070 Uiso 1 1 calc R . .
H24C H 0.7855 0.2759 0.0178 0.070 Uiso 1 1 calc R . .
P1 P 0.12306(7) 0.25288(3) 0.80034(9) 0.0515(2) Uani 1 1 d . . .
F1A F 0.0903(2) 0.24024(7) 0.9122(2) 0.0813(7) Uani 1 1 d . . .
F1B F 0.1528(2) 0.26480(7) 0.6873(2) 0.0828(8) Uani 1 1 d . . .
F1C F 0.2162(2) 0.22117(7) 0.8140(2) 0.0828(8) Uani 1 1 d . . .
F1D F 0.02885(19) 0.28434(6) 0.7858(2) 0.0758(7) Uani 1 1 d . . .
F1E F 0.21461(19) 0.28000(7) 0.8682(2) 0.0841(8) Uani 1 1 d . . .
F1F F 0.0303(2) 0.22534(7) 0.7341(2) 0.0866(8) Uani 1 1 d . . .
P2 P 0.22529(10) 0.05405(3) 0.45536(10) 0.0668(3) Uani 1 1 d . . .
F2A F 0.2504(3) 0.05010(8) 0.5860(2) 0.1003(9) Uani 1 1 d . A .
F2B F 0.2043(3) 0.05970(9) 0.3250(3) 0.1125(11) Uani 1 1 d . A .
F2C F 0.1099(11) 0.0368(5) 0.4454(14) 0.209(8) Uani 0.60 1 d P A 1
F2D F 0.2729(16) 0.0146(3) 0.4455(11) 0.143(6) Uani 0.60 1 d P A 1
F2E F 0.3426(9) 0.0732(4) 0.4683(13) 0.138(7) Uani 0.60 1 d P A 1
F2F F 0.1696(14) 0.0908(2) 0.4752(11) 0.150(6) Uani 0.60 1 d P A 1
F2G F 0.126(2) 0.0810(8) 0.4516(14) 0.204(14) Uani 0.40 1 d P A 2
F2H F 0.1441(19) 0.0207(5) 0.4370(11) 0.133(8) Uani 0.40 1 d P A 2
F2I F 0.3244(16) 0.0292(5) 0.4500(18) 0.140(8) Uani 0.40 1 d P A 2
F2J F 0.304(3) 0.0880(7) 0.4629(18) 0.184(13) Uani 0.40 1 d P A 2
N100 N -0.0310(5) 0.14381(15) 0.6131(4) 0.132(2) Uani 1 1 d . . .
C101 C 0.0434(5) 0.15816(13) 0.5926(4) 0.0752(13) Uani 1 1 d . . .
C102 C 0.1342(4) 0.17692(14) 0.5596(4) 0.0830(14) Uani 1 1 d . . .
H10B H 0.1632 0.1617 0.5089 0.124 Uiso 1 1 calc R . .
H10C H 0.1933 0.1819 0.6239 0.124 Uiso 1 1 calc R . .
H10D H 0.1070 0.1997 0.5238 0.124 Uiso 1 1 calc R . .
H66 H 1.005(3) 0.1844(9) 0.109(3) 0.035(10) Uiso 1 1 d . . .
H65 H 1.052(4) 0.1070(13) 0.263(4) 0.070(17) Uiso 1 1 d . . .
H67 H 1.025(3) 0.1988(11) 0.005(3) 0.061(12) Uiso 1 1 d . . .
H61 H 0.237(4) 0.1683(13) -0.068(4) 0.085(17) Uiso 1 1 d . . .
H62 H 0.272(5) 0.0911(15) -0.131(5) 0.11(2) Uiso 1 1 d . . .
H64 H 1.009(4) 0.1077(12) 0.154(4) 0.065(17) Uiso 1 1 d . . .
H63 H 0.264(4) 0.0870(11) -0.256(4) 0.063(14) Uiso 1 1 d . . .
H60 H 0.191(4) 0.1602(13) 0.020(4) 0.081(15) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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
_geom_angle_publ_flag
N11 Cu1 N81 143.19(10) . . ?
N11 Cu1 N71 117.75(10) . . ?
N81 Cu1 N71 81.38(10) . . ?
N11 Cu1 N21 80.73(10) . . ?
N81 Cu1 N21 116.62(9) . . ?
N71 Cu1 N21 122.95(9) . . ?
N51 Cu2 N41 139.75(11) . . ?
N51 Cu2 N31 120.11(11) . . ?
N41 Cu2 N31 80.85(10) . . ?
N51 Cu2 N61 81.10(11) . . ?
N41 Cu2 N61 116.24(11) . . ?
N31 Cu2 N61 125.35(9) . . ?
C12 N11 C15 112.0(3) . . ?
C12 N11 Cu1 112.6(2) . . ?
C15 N11 Cu1 135.1(3) . . ?
N11 C12 C26 120.5(3) . . ?
N11 C12 S13 113.6(2) . . ?
C26 C12 S13 125.8(3) . . ?
C14 S13 C12 89.56(17) . . ?
C15 C14 S13 111.7(3) . . ?
C15 C14 H1 124.2 . . ?
S13 C14 H1 124.2 . . ?
C14 C15 N11 113.1(3) . . ?
C14 C15 C16 128.3(3) . . ?
N11 C15 C16 118.6(3) . . ?
C15 C16 H2A 109.5 . . ?
C15 C16 H3B 109.5 . . ?
H2A C16 H3B 109.5 . . ?
C15 C16 H4C 109.5 . . ?
H2A C16 H4C 109.5 . . ?
H3B C16 H4C 109.5 . . ?
C26 N21 C22 119.2(3) . . ?
C26 N21 Cu1 112.67(19) . . ?
C22 N21 Cu1 127.9(2) . . ?
N21 C22 C23 122.7(3) . . ?
N21 C22 C32 114.2(3) . . ?
C23 C22 C32 122.9(3) . . ?
N27 C23 C24 122.3(4) . . ?
N27 C23 C22 120.7(4) . . ?
C24 C23 C22 117.1(3) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H5 119.7 . . ?
C23 C24 H5 119.7 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 H6 120.6 . . ?
C26 C25 H6 120.6 . . ?
N21 C26 C25 121.6(3) . . ?
N21 C26 C12 113.1(3) . . ?
C25 C26 C12 125.3(3) . . ?
C23 N27 H65 118(4) . . ?
C23 N27 H64 112(3) . . ?
H65 N27 H64 125(5) . . ?
C36 N31 C32 119.4(3) . . ?
C36 N31 Cu2 112.6(2) . . ?
C32 N31 Cu2 128.0(2) . . ?
N31 C32 C33 122.1(3) . . ?
N31 C32 C22 114.5(2) . . ?
C33 C32 C22 123.3(3) . . ?
N37 C33 C34 120.8(3) . . ?
N37 C33 C32 121.3(3) . . ?
C34 C33 C32 117.9(3) . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H7 120.1 . . ?
C33 C34 H7 120.1 . . ?
C34 C35 C36 118.8(3) . . ?
C34 C35 H8 120.6 . . ?
C36 C35 H8 120.6 . . ?
N31 C36 C35 121.9(3) . . ?
N31 C36 C42 114.1(3) . . ?
C35 C36 C42 124.1(3) . . ?
C33 N37 H66 119(2) . . ?
C33 N37 H67 113(3) . . ?
H66 N37 H67 118(4) . . ?
C42 N41 C45 111.1(3) . . ?
C42 N41 Cu2 111.8(2) . . ?
C45 N41 Cu2 136.7(2) . . ?
N41 C42 C36 120.4(3) . . ?
N41 C42 S43 114.0(3) . . ?
C36 C42 S43 125.6(3) . . ?
C44 S43 C42 89.13(19) . . ?
C45 C44 S43 111.8(3) . . ?
C45 C44 H9 124.1 . . ?
S43 C44 H9 124.1 . . ?
C44 C45 N41 113.9(3) . . ?
C44 C45 C46 127.6(4) . . ?
N41 C45 C46 118.5(4) . . ?
C45 C46 H10A 109.5 . . ?
C45 C46 H11B 109.5 . . ?
H10A C46 H11B 109.5 . . ?
C45 C46 H12C 109.5 . . ?
H10A C46 H12C 109.5 . . ?
H11B C46 H12C 109.5 . . ?
C52 N51 C55 111.8(3) . . ?
C52 N51 Cu2 112.4(2) . . ?
C55 N51 Cu2 135.7(3) . . ?
N51 C52 C66 120.4(3) . . ?
N51 C52 S53 113.9(3) . . ?
C66 C52 S53 125.7(3) . . ?
C54 S53 C52 89.5(2) . . ?
C55 C54 S53 112.0(3) . . ?
C55 C54 H13 124.0 . . ?
S53 C54 H13 124.0 . . ?
C54 C55 N51 112.8(4) . . ?
C54 C55 C56 127.8(4) . . ?
N51 C55 C56 119.4(4) . . ?
C55 C56 H14A 109.5 . . ?
C55 C56 H15B 109.5 . . ?
H14A C56 H15B 109.5 . . ?
C55 C56 H16C 109.5 . . ?
H14A C56 H16C 109.5 . . ?
H15B C56 H16C 109.5 . . ?
C62 N61 C66 119.5(3) . . ?
C62 N61 Cu2 128.2(2) . . ?
C66 N61 Cu2 112.1(2) . . ?
N61 C62 C63 122.2(3) . . ?
N61 C62 C72 115.0(3) . . ?
C63 C62 C72 122.8(3) . . ?
N67 C63 C64 121.9(4) . . ?
N67 C63 C62 120.9(4) . . ?
C64 C63 C62 117.2(3) . . ?
C65 C64 C63 120.5(3) . . ?
C65 C64 H17 119.8 . . ?
C63 C64 H17 119.8 . . ?
C64 C65 C66 119.4(4) . . ?
C64 C65 H18 120.3 . . ?
C66 C65 H18 120.3 . . ?
N61 C66 C65 121.1(3) . . ?
N61 C66 C52 113.9(3) . . ?
C65 C66 C52 125.0(3) . . ?
C63 N67 H61 128(3) . . ?
C63 N67 H60 115(4) . . ?
H61 N67 H60 113(5) . . ?
C72 N71 C76 118.5(3) . . ?
C72 N71 Cu1 129.4(2) . . ?
C76 N71 Cu1 112.1(2) . . ?
N71 C72 C73 122.2(3) . . ?
N71 C72 C62 114.5(3) . . ?
C73 C72 C62 123.1(3) . . ?
N77 C73 C74 121.2(4) . . ?
N77 C73 C72 120.9(4) . . ?
C74 C73 C72 117.9(3) . . ?
C75 C74 C73 119.9(4) . . ?
C75 C74 H19 120.1 . . ?
C73 C74 H19 120.1 . . ?
C74 C75 C76 119.3(4) . . ?
C74 C75 H20 120.3 . . ?
C76 C75 H20 120.3 . . ?
N71 C76 C75 122.2(3) . . ?
N71 C76 C82 113.3(3) . . ?
C75 C76 C82 124.4(3) . . ?
C73 N77 H62 118(4) . . ?
C73 N77 H63 110(3) . . ?
H62 N77 H63 130(5) . . ?
C82 N81 C85 111.5(3) . . ?
C82 N81 Cu1 111.3(2) . . ?
C85 N81 Cu1 136.5(2) . . ?
N81 C82 C76 121.6(3) . . ?
N81 C82 S83 114.1(2) . . ?
C76 C82 S83 124.3(3) . . ?
C84 S83 C82 89.37(16) . . ?
C85 C84 S83 111.8(2) . . ?
C85 C84 H21 124.1 . . ?
S83 C84 H21 124.1 . . ?
C84 C85 N81 113.2(3) . . ?
C84 C85 C86 127.0(3) . . ?
N81 C85 C86 119.8(3) . . ?
C85 C86 H22A 109.5 . . ?
C85 C86 H23B 109.5 . . ?
H22A C86 H23B 109.5 . . ?
C85 C86 H24C 109.5 . . ?
H22A C86 H24C 109.5 . . ?
H23B C86 H24C 109.5 . . ?
F1E P1 F1B 91.37(15) . . ?
F1E P1 F1F 178.97(16) . . ?
F1B P1 F1F 89.66(16) . . ?
F1E P1 F1A 90.19(15) . . ?
F1B P1 F1A 178.43(17) . . ?
F1F P1 F1A 88.78(15) . . ?
F1E P1 F1C 89.73(15) . . ?
F1B P1 F1C 89.53(14) . . ?
F1F P1 F1C 90.28(15) . . ?
F1A P1 F1C 90.69(14) . . ?
F1E P1 F1D 90.88(14) . . ?
F1B P1 F1D 90.42(13) . . ?
F1F P1 F1D 89.12(14) . . ?
F1A P1 F1D 89.35(14) . . ?
F1C P1 F1D 179.39(17) . . ?
F2C P2 F2I 118.8(9) . . ?
F2C P2 F2F 86.4(8) . . ?
F2I P2 F2F 154.5(10) . . ?
F2C P2 F2G 63.8(11) . . ?
F2I P2 F2G 175.0(11) . . ?
F2F P2 F2G 24.2(14) . . ?
F2C P2 F2H 27.9(10) . . ?
F2I P2 F2H 90.9(9) . . ?
F2F P2 F2H 114.3(11) . . ?
F2G P2 F2H 91.4(13) . . ?
F2C P2 F2J 151.6(13) . . ?
F2I P2 F2J 89.5(12) . . ?
F2F P2 F2J 65.7(11) . . ?
F2G P2 F2J 87.8(15) . . ?
F2H P2 F2J 175.1(10) . . ?
F2C P2 F2D 88.2(7) . . ?
F2I P2 F2D 30.6(8) . . ?
F2F P2 F2D 172.6(8) . . ?
F2G P2 F2D 151.7(13) . . ?
F2H P2 F2D 60.4(8) . . ?
F2J P2 F2D 120.1(13) . . ?
F2C P2 F2E 177.7(9) . . ?
F2I P2 F2E 63.4(9) . . ?
F2F P2 F2E 91.4(8) . . ?
F2G P2 F2E 114.2(14) . . ?
F2H P2 F2E 154.3(11) . . ?
F2J P2 F2E 26.4(14) . . ?
F2D P2 F2E 94.0(8) . . ?
F2C P2 F2A 90.3(7) . . ?
F2I P2 F2A 91.1(8) . . ?
F2F P2 F2A 84.6(5) . . ?
F2G P2 F2A 93.2(6) . . ?
F2H P2 F2A 92.7(5) . . ?
F2J P2 F2A 92.1(8) . . ?
F2D P2 F2A 90.4(5) . . ?
F2E P2 F2A 88.6(6) . . ?
F2C P2 F2B 92.2(7) . . ?
F2I P2 F2B 88.8(8) . . ?
F2F P2 F2B 94.3(5) . . ?
F2G P2 F2B 86.8(6) . . ?
F2H P2 F2B 90.1(5) . . ?
F2J P2 F2B 85.0(8) . . ?
F2D P2 F2B 90.9(5) . . ?
F2E P2 F2B 88.8(6) . . ?
F2A P2 F2B 177.2(2) . . ?
N100 C101 C102 176.4(6) . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10B C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
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 N11 2.009(3) . ?
Cu1 N81 2.025(2) . ?
Cu1 N71 2.098(3) . ?
Cu1 N21 2.103(3) . ?
Cu2 N51 2.020(3) . ?
Cu2 N41 2.031(3) . ?
Cu2 N31 2.094(2) . ?
Cu2 N61 2.097(2) . ?
N11 C12 1.315(4) . ?
N11 C15 1.390(4) . ?
C12 C26 1.465(4) . ?
C12 S13 1.723(3) . ?
S13 C14 1.706(4) . ?
C14 C15 1.359(5) . ?
C14 H1 0.9300 . ?
C15 C16 1.487(5) . ?
C16 H2A 0.9600 . ?
C16 H3B 0.9600 . ?
C16 H4C 0.9600 . ?
N21 C26 1.341(4) . ?
N21 C22 1.343(4) . ?
C22 C23 1.399(5) . ?
C22 C32 1.491(5) . ?
C23 N27 1.372(5) . ?
C23 C24 1.391(5) . ?
C24 C25 1.370(5) . ?
C24 H5 0.9300 . ?
C25 C26 1.395(5) . ?
C25 H6 0.9300 . ?
N27 H65 0.69(5) . ?
N27 H64 0.80(5) . ?
N31 C36 1.335(4) . ?
N31 C32 1.336(4) . ?
C32 C33 1.405(4) . ?
C33 N37 1.379(4) . ?
C33 C34 1.383(5) . ?
C34 C35 1.379(5) . ?
C34 H7 0.9300 . ?
C35 C36 1.395(4) . ?
C35 H8 0.9300 . ?
C36 C42 1.462(5) . ?
N37 H66 0.84(4) . ?
N37 H67 0.86(4) . ?
N41 C42 1.318(4) . ?
N41 C45 1.388(4) . ?
C42 S43 1.719(4) . ?
S43 C44 1.710(4) . ?
C44 C45 1.340(6) . ?
C44 H9 0.9300 . ?
C45 C46 1.495(5) . ?
C46 H10A 0.9600 . ?
C46 H11B 0.9600 . ?
C46 H12C 0.9600 . ?
N51 C52 1.318(4) . ?
N51 C55 1.386(4) . ?
C52 C66 1.459(5) . ?
C52 S53 1.709(4) . ?
S53 C54 1.701(5) . ?
C54 C55 1.355(6) . ?
C54 H13 0.9300 . ?
C55 C56 1.485(6) . ?
C56 H14A 0.9600 . ?
C56 H15B 0.9600 . ?
C56 H16C 0.9600 . ?
N61 C62 1.336(4) . ?
N61 C66 1.353(4) . ?
C62 C63 1.409(4) . ?
C62 C72 1.490(5) . ?
C63 N67 1.367(5) . ?
C63 C64 1.390(6) . ?
C64 C65 1.366(6) . ?
C64 H17 0.9300 . ?
C65 C66 1.390(5) . ?
C65 H18 0.9300 . ?
N67 H61 0.87(5) . ?
N67 H60 0.76(5) . ?
N71 C72 1.345(4) . ?
N71 C76 1.351(4) . ?
C72 C73 1.403(5) . ?
C73 N77 1.368(5) . ?
C73 C74 1.390(6) . ?
C74 C75 1.369(5) . ?
C74 H19 0.9300 . ?
C75 C76 1.380(5) . ?
C75 H20 0.9300 . ?
C76 C82 1.461(4) . ?
N77 H62 0.87(6) . ?
N77 H63 0.82(5) . ?
N81 C82 1.312(4) . ?
N81 C85 1.394(4) . ?
C82 S83 1.722(3) . ?
S83 C84 1.703(4) . ?
C84 C85 1.354(5) . ?
C84 H21 0.9300 . ?
C85 C86 1.479(5) . ?
C86 H22A 0.9600 . ?
C86 H23B 0.9600 . ?
C86 H24C 0.9600 . ?
P1 F1E 1.577(3) . ?
P1 F1B 1.581(2) . ?
P1 F1F 1.588(3) . ?
P1 F1A 1.592(2) . ?
P1 F1C 1.596(2) . ?
P1 F1D 1.598(2) . ?
P2 F2C 1.515(11) . ?
P2 F2I 1.518(15) . ?
P2 F2F 1.539(9) . ?
P2 F2G 1.542(15) . ?
P2 F2H 1.546(14) . ?
P2 F2J 1.547(18) . ?
P2 F2D 1.559(10) . ?
P2 F2E 1.561(10) . ?
P2 F2A 1.581(3) . ?
P2 F2B 1.588(3) . ?
N100 C101 1.122(6) . ?
C101 C102 1.433(6) . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
