#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316401.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_4316401
loop_
_publ_author_name
'José G. Andino'
'Jaime A. Flores'
'Jonathan A. Karty'
'Joseph P. Massa'
'Hyunsoo Park'
'Nikolay P. Tsvetkov'
'Robert J. Wolfe'
'Kenneth G. Caulton'
_publ_section_title
;
 Ligand Influence on Metal Aggregation: a Unique Bonding Mode for
 Pyridylpyrrolides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7626
_journal_page_last               7628
_journal_paper_doi               10.1021/ic100878s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C33 H15 Cu3 F18 N6, 0.5(C6 H6)'
_chemical_formula_sum            'C36 H18 Cu3 F18 N6'
_chemical_formula_weight         1067.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.4710(10)
_cell_angle_beta                 92.1750(10)
_cell_angle_gamma                109.4790(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8369(4)
_cell_length_b                   11.0393(4)
_cell_length_c                   17.7522(7)
_cell_measurement_reflns_used    1715
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.01
_cell_volume                     1910.71(13)
_computing_cell_refinement       'Bruker APEX II (2009)'
_computing_data_collection       'Bruker APEX II (2009)'
_computing_data_reduction        'Bruker APEX II (2009)'
_computing_molecular_graphics    'Mercury 2.2 (2008)'
_computing_publication_material  'WinGX (2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  kappa
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32690
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX'
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_correction_T_min  0.7517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (R. Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+1.6550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                7077
_reflns_number_total             8657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100878s_si_002.cif
_cod_data_source_block           10026
_cod_original_cell_volume        1910.71(12)
_cod_database_code               4316401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.90557(3) 0.44157(3) 0.801202(17) 0.02798(8) Uani 1 1 d . . .
Cu2 Cu 0.94932(3) 0.22081(3) 0.702298(16) 0.02747(8) Uani 1 1 d . . .
Cu3 Cu 1.00697(3) 0.47151(3) 0.668651(16) 0.02740(8) Uani 1 1 d . . .
C1 C 0.6656(2) 0.4658(3) 0.74117(16) 0.0357(6) Uani 1 1 d . . .
H1 H 0.6240 0.3753 0.7413 0.043 Uiso 1 1 calc R . .
C2 C 0.5890(2) 0.5310(3) 0.71963(17) 0.0404(6) Uani 1 1 d . . .
H2 H 0.4963 0.4863 0.7046 0.049 Uiso 1 1 calc R . .
C3 C 0.6490(2) 0.6630(3) 0.72009(16) 0.0384(6) Uani 1 1 d . . .
H3 H 0.5977 0.7106 0.7059 0.046 Uiso 1 1 calc R . .
C4 C 0.7840(2) 0.7253(3) 0.74132(14) 0.0314(5) Uani 1 1 d . . .
H4 H 0.8264 0.8162 0.7422 0.038 Uiso 1 1 calc R . .
C5 C 0.8574(2) 0.6537(2) 0.76134(12) 0.0238(4) Uani 1 1 d . . .
C6 C 1.0013(2) 0.7089(2) 0.78076(12) 0.0217(4) Uani 1 1 d . . .
C7 C 1.0863(2) 0.8349(2) 0.82810(14) 0.0274(5) Uani 1 1 d . . .
C8 C 1.2146(2) 0.8323(2) 0.83137(15) 0.0303(5) Uani 1 1 d . . .
H8 H 1.2933 0.9031 0.8594 0.036 Uiso 1 1 calc R . .
C9 C 1.2031(2) 0.7065(2) 0.78571(14) 0.0262(5) Uani 1 1 d . . .
C10 C 1.0487(3) 0.9488(2) 0.87182(16) 0.0350(5) Uani 1 1 d . . .
C11 C 1.3106(2) 0.6536(3) 0.76780(15) 0.0323(5) Uani 1 1 d . . .
C21 C 0.8137(3) 0.3601(3) 0.53612(17) 0.0477(7) Uani 1 1 d . . .
H21 H 0.7773 0.4212 0.5666 0.057 Uiso 1 1 calc R . .
C22 C 0.7545(4) 0.2880(3) 0.46048(19) 0.0646(10) Uani 1 1 d . . .
H22 H 0.6795 0.3000 0.4387 0.078 Uiso 1 1 calc R . .
C23 C 0.8056(5) 0.1980(4) 0.4166(2) 0.0779(13) Uani 1 1 d . . .
H23 H 0.7675 0.1483 0.3636 0.094 Uiso 1 1 calc R . .
C24 C 0.9124(4) 0.1805(3) 0.45022(18) 0.0638(10) Uani 1 1 d . . .
H24 H 0.9465 0.1163 0.4210 0.077 Uiso 1 1 calc R . .
C25 C 0.9706(3) 0.2574(3) 0.52735(15) 0.0419(6) Uani 1 1 d . . .
C26 C 1.0845(3) 0.2436(2) 0.56613(14) 0.0357(6) Uani 1 1 d . . .
C27 C 1.2009(3) 0.2374(3) 0.53722(16) 0.0453(7) Uani 1 1 d . . .
C28 C 1.2787(3) 0.2213(3) 0.59618(17) 0.0407(6) Uani 1 1 d . . .
H28 H 1.3635 0.2141 0.5939 0.049 Uiso 1 1 calc R . .
C29 C 1.2062(2) 0.2182(2) 0.65781(14) 0.0298(5) Uani 1 1 d . . .
C30 C 1.2431(5) 0.2558(4) 0.4615(2) 0.0718(12) Uani 1 1 d . . .
C31 C 1.2410(2) 0.1924(3) 0.73129(15) 0.0331(5) Uani 1 1 d . . .
C41 C 1.1098(2) 0.4785(2) 0.92343(14) 0.0273(5) Uani 1 1 d . . .
H41 H 1.1552 0.5610 0.9130 0.033 Uiso 1 1 calc R . .
C42 C 1.1632(2) 0.4496(2) 0.98452(14) 0.0298(5) Uani 1 1 d . . .
H42 H 1.2448 0.5101 1.0154 0.036 Uiso 1 1 calc R . .
C43 C 1.0961(2) 0.3304(2) 1.00038(14) 0.0299(5) Uani 1 1 d . . .
H43 H 1.1302 0.3088 1.0431 0.036 Uiso 1 1 calc R . .
C44 C 0.9786(2) 0.2428(2) 0.95336(14) 0.0267(5) Uani 1 1 d . . .
H44 H 0.9316 0.1606 0.9636 0.032 Uiso 1 1 calc R . .
C45 C 0.9302(2) 0.2759(2) 0.89144(13) 0.0230(4) Uani 1 1 d . . .
C46 C 0.8097(2) 0.1887(2) 0.83632(14) 0.0253(5) Uani 1 1 d . . .
C47 C 0.6763(2) 0.0984(2) 0.72393(16) 0.0352(6) Uani 1 1 d . . .
C48 C 0.6022(2) 0.0547(3) 0.77886(17) 0.0400(6) Uani 1 1 d . . .
H48 H 0.5120 -0.0027 0.7698 0.048 Uiso 1 1 calc R . .
C49 C 0.6864(2) 0.1118(2) 0.85133(16) 0.0333(5) Uani 1 1 d . . .
C50 C 0.6302(3) 0.0719(3) 0.63948(17) 0.0440(7) Uani 1 1 d . . .
C51 C 0.6463(2) 0.0934(3) 0.92731(17) 0.0415(6) Uani 1 1 d . . .
F1 F 1.00123(17) 1.00541(15) 0.82478(10) 0.0463(4) Uani 1 1 d . . .
F2 F 0.95315(17) 0.91274(15) 0.91634(10) 0.0470(4) Uani 1 1 d . . .
F3 F 1.15101(17) 1.04720(16) 0.91968(12) 0.0589(5) Uani 1 1 d . . .
F4 F 1.28708(17) 0.53408(18) 0.77882(13) 0.0602(5) Uani 1 1 d . . .
F5 F 1.42402(15) 0.73332(18) 0.81313(12) 0.0618(5) Uani 1 1 d . . .
F6 F 1.3338(2) 0.6366(3) 0.69352(11) 0.0779(7) Uani 1 1 d . . .
F7 F 1.1821(3) 0.1468(2) 0.39833(11) 0.0900(8) Uani 1 1 d . . .
F8 F 1.2151(3) 0.3566(2) 0.44438(14) 0.0994(10) Uani 1 1 d . . .
F9 F 1.3706(3) 0.2808(3) 0.46046(16) 0.1025(10) Uani 1 1 d . . .
F10 F 1.19783(15) 0.25453(15) 0.79421(8) 0.0385(3) Uani 1 1 d . . .
F11 F 1.1940(2) 0.06144(17) 0.72690(10) 0.0551(5) Uani 1 1 d . . .
F12 F 1.37292(16) 0.2307(2) 0.74906(11) 0.0628(5) Uani 1 1 d . . .
F13 F 0.71877(17) 0.05648(19) 0.59175(10) 0.0541(4) Uani 1 1 d . . .
F14 F 0.5225(2) -0.0376(2) 0.61348(12) 0.0851(7) Uani 1 1 d . . .
F15 F 0.5996(2) 0.1730(2) 0.62483(11) 0.0754(7) Uani 1 1 d . . .
F16 F 0.69494(15) 0.20712(17) 0.98768(10) 0.0495(4) Uani 1 1 d . . .
F17 F 0.51473(15) 0.0519(2) 0.92486(11) 0.0617(5) Uani 1 1 d . . .
F18 F 0.6846(2) 0.00299(19) 0.94919(12) 0.0631(5) Uani 1 1 d . . .
N1 N 0.79825(18) 0.52489(19) 0.76231(11) 0.0274(4) Uani 1 1 d . . .
N2 N 1.07477(17) 0.62947(18) 0.75428(11) 0.0246(4) Uani 1 1 d . . .
N3 N 1.08811(19) 0.23191(19) 0.64092(11) 0.0291(4) Uani 1 1 d . . .
N4 N 0.9219(2) 0.3481(2) 0.56937(12) 0.0358(5) Uani 1 1 d . . .
N5 N 0.99507(17) 0.39462(18) 0.87737(11) 0.0237(4) Uani 1 1 d . . .
N6 N 0.80331(18) 0.18131(19) 0.75798(12) 0.0283(4) Uani 1 1 d . . .
C61 C 0.5260(3) 0.6107(3) 0.97279(19) 0.0510(8) Uani 1 1 d . . .
H61 H 0.5443 0.6869 0.9539 0.061 Uiso 1 1 calc R . .
C62 C 0.4846(3) 0.4831(4) 0.92045(17) 0.0497(7) Uani 1 1 d . . .
H62 H 0.4736 0.4715 0.8653 0.060 Uiso 1 1 calc R . .
C63 C 0.4593(3) 0.3730(3) 0.94696(18) 0.0508(7) Uani 1 1 d . . .
H63 H 0.4317 0.2854 0.9104 0.061 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
N5 Cu1 N1 157.51(8) . . ?
N5 Cu1 Cu3 120.68(5) . . ?
N1 Cu1 Cu3 78.74(6) . . ?
N5 Cu1 Cu2 80.33(5) . . ?
N1 Cu1 Cu2 121.01(6) . . ?
Cu3 Cu1 Cu2 62.817(11) . . ?
N3 Cu2 N6 171.35(8) . . ?
N3 Cu2 Cu1 124.83(6) . . ?
N6 Cu2 Cu1 63.81(6) . . ?
N3 Cu2 Cu3 74.90(6) . . ?
N6 Cu2 Cu3 112.85(6) . . ?
Cu1 Cu2 Cu3 56.795(10) . . ?
N2 Cu3 N4 162.41(9) . . ?
N2 Cu3 Cu1 67.30(6) . . ?
N4 Cu3 Cu1 120.47(7) . . ?
N2 Cu3 Cu2 117.38(6) . . ?
N4 Cu3 Cu2 78.73(7) . . ?
Cu1 Cu3 Cu2 60.388(10) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C6 115.57(19) . . ?
C4 C5 C6 123.2(2) . . ?
N2 C6 C7 108.78(19) . . ?
N2 C6 C5 120.23(18) . . ?
C7 C6 C5 130.90(19) . . ?
C6 C7 C8 107.6(2) . . ?
C6 C7 C10 127.0(2) . . ?
C8 C7 C10 125.3(2) . . ?
C9 C8 C7 105.8(2) . . ?
C9 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N2 C9 C8 111.62(19) . . ?
N2 C9 C11 120.9(2) . . ?
C8 C9 C11 127.4(2) . . ?
F3 C10 F2 107.1(2) . . ?
F3 C10 F1 106.0(2) . . ?
F2 C10 F1 104.9(2) . . ?
F3 C10 C7 111.7(2) . . ?
F2 C10 C7 112.9(2) . . ?
F1 C10 C7 113.7(2) . . ?
F5 C11 F4 105.3(2) . . ?
F5 C11 F6 106.8(2) . . ?
F4 C11 F6 104.8(2) . . ?
F5 C11 C9 112.1(2) . . ?
F4 C11 C9 113.5(2) . . ?
F6 C11 C9 113.5(2) . . ?
N4 C21 C22 122.8(3) . . ?
N4 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N4 C25 C24 120.3(3) . . ?
N4 C25 C26 117.3(2) . . ?
C24 C25 C26 122.4(3) . . ?
N3 C26 C27 109.1(2) . . ?
N3 C26 C25 121.7(2) . . ?
C27 C26 C25 129.2(2) . . ?
C26 C27 C28 107.6(2) . . ?
C26 C27 C30 127.4(3) . . ?
C28 C27 C30 124.8(3) . . ?
C29 C28 C27 105.4(2) . . ?
C29 C28 H28 127.3 . . ?
C27 C28 H28 127.3 . . ?
N3 C29 C28 111.7(2) . . ?
N3 C29 C31 122.0(2) . . ?
C28 C29 C31 126.1(2) . . ?
F9 C30 F8 107.9(3) . . ?
F9 C30 F7 105.4(3) . . ?
F8 C30 F7 104.5(3) . . ?
F9 C30 C27 112.6(3) . . ?
F8 C30 C27 112.2(3) . . ?
F7 C30 C27 113.7(3) . . ?
F10 C31 F11 105.7(2) . . ?
F10 C31 F12 107.0(2) . . ?
F11 C31 F12 104.8(2) . . ?
F10 C31 C29 114.3(2) . . ?
F11 C31 C29 113.1(2) . . ?
F12 C31 C29 111.2(2) . . ?
N5 C41 C42 122.6(2) . . ?
N5 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C43 118.7(2) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C42 C43 C44 119.4(2) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 119.5(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
N5 C45 C44 120.75(19) . . ?
N5 C45 C46 115.14(19) . . ?
C44 C45 C46 124.1(2) . . ?
N6 C46 C49 109.6(2) . . ?
N6 C46 C45 120.6(2) . . ?
C49 C46 C45 129.7(2) . . ?
C48 C47 N6 111.2(2) . . ?
C48 C47 C50 126.9(2) . . ?
N6 C47 C50 121.7(2) . . ?
C47 C48 C49 106.2(2) . . ?
C47 C48 H48 126.9 . . ?
C49 C48 H48 126.9 . . ?
C46 C49 C48 106.8(2) . . ?
C46 C49 C51 128.6(2) . . ?
C48 C49 C51 124.6(2) . . ?
F14 C50 F13 107.1(2) . . ?
F14 C50 F15 106.4(2) . . ?
F13 C50 F15 103.7(3) . . ?
F14 C50 C47 111.5(3) . . ?
F13 C50 C47 114.3(2) . . ?
F15 C50 C47 113.2(2) . . ?
F18 C51 F17 106.3(2) . . ?
F18 C51 F16 105.7(2) . . ?
F17 C51 F16 105.9(2) . . ?
F18 C51 C49 113.8(2) . . ?
F17 C51 C49 111.5(2) . . ?
F16 C51 C49 113.0(2) . . ?
C1 N1 C5 118.4(2) . . ?
C1 N1 Cu1 123.64(17) . . ?
C5 N1 Cu1 117.82(14) . . ?
C9 N2 C6 106.22(18) . . ?
C9 N2 Cu3 129.50(15) . . ?
C6 N2 Cu3 121.79(14) . . ?
C26 N3 C29 106.2(2) . . ?
C26 N3 Cu2 125.54(17) . . ?
C29 N3 Cu2 127.99(17) . . ?
C25 N4 C21 118.8(2) . . ?
C25 N4 Cu3 123.07(18) . . ?
C21 N4 Cu3 117.90(18) . . ?
C41 N5 C45 118.98(19) . . ?
C41 N5 Cu1 123.71(16) . . ?
C45 N5 Cu1 116.84(14) . . ?
C46 N6 C47 106.2(2) . . ?
C46 N6 Cu2 125.61(15) . . ?
C47 N6 Cu2 124.76(17) . . ?
C62 C61 C63 119.4(3) . 2_667 ?
C62 C61 H61 120.3 . . ?
C63 C61 H61 120.3 2_667 . ?
C63 C62 C61 120.7(3) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C61 119.8(3) . 2_667 ?
C62 C63 H63 120.1 . . ?
C61 C63 H63 120.1 2_667 . ?
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 N5 1.9098(19) . ?
Cu1 N1 1.9147(19) . ?
Cu1 Cu3 2.6875(4) . ?
Cu1 Cu2 2.7924(4) . ?
Cu2 N3 1.881(2) . ?
Cu2 N6 1.887(2) . ?
Cu2 Cu3 2.8572(4) . ?
Cu3 N2 1.8809(18) . ?
Cu3 N4 1.890(2) . ?
C1 N1 1.355(3) . ?
C1 C2 1.369(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.356(3) . ?
C5 C6 1.462(3) . ?
C6 N2 1.378(3) . ?
C6 C7 1.398(3) . ?
C7 C8 1.400(3) . ?
C7 C10 1.481(3) . ?
C8 C9 1.371(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.367(3) . ?
C9 C11 1.477(3) . ?
C10 F3 1.328(3) . ?
C10 F2 1.345(3) . ?
C10 F1 1.346(3) . ?
C11 F5 1.326(3) . ?
C11 F4 1.327(3) . ?
C11 F6 1.328(3) . ?
C21 N4 1.354(3) . ?
C21 C22 1.368(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(4) . ?
C24 H24 0.9500 . ?
C25 N4 1.350(3) . ?
C25 C26 1.462(4) . ?
C26 N3 1.368(3) . ?
C26 C27 1.396(4) . ?
C27 C28 1.403(4) . ?
C27 C30 1.479(4) . ?
C28 C29 1.372(4) . ?
C28 H28 0.9500 . ?
C29 N3 1.369(3) . ?
C29 C31 1.469(3) . ?
C30 F9 1.317(5) . ?
C30 F8 1.350(4) . ?
C30 F7 1.355(5) . ?
C31 F10 1.335(3) . ?
C31 F11 1.342(3) . ?
C31 F12 1.346(3) . ?
C41 N5 1.350(3) . ?
C41 C42 1.369(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 N5 1.359(3) . ?
C45 C46 1.467(3) . ?
C46 N6 1.369(3) . ?
C46 C49 1.403(3) . ?
C47 C48 1.372(4) . ?
C47 N6 1.378(3) . ?
C47 C50 1.481(4) . ?
C48 C49 1.407(4) . ?
C48 H48 0.9500 . ?
C49 C51 1.477(4) . ?
C50 F14 1.325(3) . ?
C50 F13 1.328(3) . ?
C50 F15 1.348(3) . ?
C51 F18 1.337(3) . ?
C51 F17 1.340(3) . ?
C51 F16 1.342(3) . ?
C61 C62 1.378(5) . ?
C61 C63 1.383(4) 2_667 ?
C61 H61 0.9500 . ?
C62 C63 1.366(5) . ?
C62 H62 0.9500 . ?
C63 C61 1.384(4) 2_667 ?
C63 H63 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Cu1 Cu2 N3 -98.59(9) . . . . ?
N1 Cu1 Cu2 N3 89.04(10) . . . . ?
Cu3 Cu1 Cu2 N3 33.42(7) . . . . ?
N5 Cu1 Cu2 N6 80.95(8) . . . . ?
N1 Cu1 Cu2 N6 -91.42(9) . . . . ?
Cu3 Cu1 Cu2 N6 -147.04(7) . . . . ?
N5 Cu1 Cu2 Cu3 -132.01(5) . . . . ?
N1 Cu1 Cu2 Cu3 55.61(7) . . . . ?
N5 Cu1 Cu3 N2 -85.82(9) . . . . ?
N1 Cu1 Cu3 N2 81.94(8) . . . . ?
Cu2 Cu1 Cu3 N2 -144.21(6) . . . . ?
N5 Cu1 Cu3 N4 111.86(10) . . . . ?
N1 Cu1 Cu3 N4 -80.37(9) . . . . ?
Cu2 Cu1 Cu3 N4 53.48(7) . . . . ?
N5 Cu1 Cu3 Cu2 58.39(6) . . . . ?
N1 Cu1 Cu3 Cu2 -133.84(6) . . . . ?
N3 Cu2 Cu3 N2 -114.66(9) . . . . ?
N6 Cu2 Cu3 N2 69.41(9) . . . . ?
Cu1 Cu2 Cu3 N2 37.42(6) . . . . ?
N3 Cu2 Cu3 N4 72.85(9) . . . . ?
N6 Cu2 Cu3 N4 -103.08(9) . . . . ?
Cu1 Cu2 Cu3 N4 -135.07(7) . . . . ?
N3 Cu2 Cu3 Cu1 -152.07(6) . . . . ?
N6 Cu2 Cu3 Cu1 31.99(6) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 N1 -1.7(3) . . . . ?
C3 C4 C5 C6 176.9(2) . . . . ?
N1 C5 C6 N2 38.6(3) . . . . ?
C4 C5 C6 N2 -140.1(2) . . . . ?
N1 C5 C6 C7 -137.5(2) . . . . ?
C4 C5 C6 C7 43.9(4) . . . . ?
N2 C6 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C8 175.8(2) . . . . ?
N2 C6 C7 C10 -176.8(2) . . . . ?
C5 C6 C7 C10 -0.4(4) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C10 C7 C8 C9 176.9(2) . . . . ?
C7 C8 C9 N2 -0.4(3) . . . . ?
C7 C8 C9 C11 178.0(2) . . . . ?
C6 C7 C10 F3 171.3(2) . . . . ?
C8 C7 C10 F3 -4.2(4) . . . . ?
C6 C7 C10 F2 50.6(3) . . . . ?
C8 C7 C10 F2 -125.0(3) . . . . ?
C6 C7 C10 F1 -68.8(3) . . . . ?
C8 C7 C10 F1 115.7(3) . . . . ?
N2 C9 C11 F5 -169.8(2) . . . . ?
C8 C9 C11 F5 12.0(4) . . . . ?
N2 C9 C11 F4 -50.5(3) . . . . ?
C8 C9 C11 F4 131.2(3) . . . . ?
N2 C9 C11 F6 69.0(3) . . . . ?
C8 C9 C11 F6 -109.3(3) . . . . ?
N4 C21 C22 C23 1.0(6) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C22 C23 C24 C25 -2.2(7) . . . . ?
C23 C24 C25 N4 0.5(6) . . . . ?
C23 C24 C25 C26 -179.8(4) . . . . ?
N4 C25 C26 N3 47.4(4) . . . . ?
C24 C25 C26 N3 -132.3(3) . . . . ?
N4 C25 C26 C27 -134.0(3) . . . . ?
C24 C25 C26 C27 46.3(5) . . . . ?
N3 C26 C27 C28 0.0(3) . . . . ?
C25 C26 C27 C28 -178.8(3) . . . . ?
N3 C26 C27 C30 -175.1(3) . . . . ?
C25 C26 C27 C30 6.1(5) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C30 C27 C28 C29 175.4(3) . . . . ?
C27 C28 C29 N3 -0.3(3) . . . . ?
C27 C28 C29 C31 174.9(2) . . . . ?
C26 C27 C30 F9 162.4(3) . . . . ?
C28 C27 C30 F9 -11.9(5) . . . . ?
C26 C27 C30 F8 40.4(6) . . . . ?
C28 C27 C30 F8 -133.9(4) . . . . ?
C26 C27 C30 F7 -77.9(4) . . . . ?
C28 C27 C30 F7 107.8(4) . . . . ?
N3 C29 C31 F10 -36.0(3) . . . . ?
C28 C29 C31 F10 149.2(2) . . . . ?
N3 C29 C31 F11 85.0(3) . . . . ?
C28 C29 C31 F11 -89.7(3) . . . . ?
N3 C29 C31 F12 -157.4(2) . . . . ?
C28 C29 C31 F12 27.9(4) . . . . ?
N5 C41 C42 C43 -0.9(3) . . . . ?
C41 C42 C43 C44 1.3(3) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C44 C45 N5 -1.5(3) . . . . ?
C43 C44 C45 C46 177.7(2) . . . . ?
N5 C45 C46 N6 36.8(3) . . . . ?
C44 C45 C46 N6 -142.4(2) . . . . ?
N5 C45 C46 C49 -138.0(2) . . . . ?
C44 C45 C46 C49 42.8(4) . . . . ?
N6 C47 C48 C49 -0.4(3) . . . . ?
C50 C47 C48 C49 -176.4(3) . . . . ?
N6 C46 C49 C48 0.4(3) . . . . ?
C45 C46 C49 C48 175.7(2) . . . . ?
N6 C46 C49 C51 -178.2(2) . . . . ?
C45 C46 C49 C51 -2.9(4) . . . . ?
C47 C48 C49 C46 0.0(3) . . . . ?
C47 C48 C49 C51 178.7(3) . . . . ?
C48 C47 C50 F14 -23.0(4) . . . . ?
N6 C47 C50 F14 161.4(2) . . . . ?
C48 C47 C50 F13 -144.7(3) . . . . ?
N6 C47 C50 F13 39.8(4) . . . . ?
C48 C47 C50 F15 96.9(3) . . . . ?
N6 C47 C50 F15 -78.7(3) . . . . ?
C46 C49 C51 F18 -80.3(3) . . . . ?
C48 C49 C51 F18 101.3(3) . . . . ?
C46 C49 C51 F17 159.5(2) . . . . ?
C48 C49 C51 F17 -19.0(4) . . . . ?
C46 C49 C51 F16 40.4(4) . . . . ?
C48 C49 C51 F16 -138.1(3) . . . . ?
C2 C1 N1 C5 -0.6(4) . . . . ?
C2 C1 N1 Cu1 174.5(2) . . . . ?
C4 C5 N1 C1 1.7(3) . . . . ?
C6 C5 N1 C1 -176.9(2) . . . . ?
C4 C5 N1 Cu1 -173.64(17) . . . . ?
C6 C5 N1 Cu1 7.7(3) . . . . ?
N5 Cu1 N1 C1 -90.4(3) . . . . ?
Cu3 Cu1 N1 C1 118.03(19) . . . . ?
Cu2 Cu1 N1 C1 69.6(2) . . . . ?
N5 Cu1 N1 C5 84.7(3) . . . . ?
Cu3 Cu1 N1 C5 -66.85(16) . . . . ?
Cu2 Cu1 N1 C5 -115.31(15) . . . . ?
C8 C9 N2 C6 0.0(3) . . . . ?
C11 C9 N2 C6 -178.5(2) . . . . ?
C8 C9 N2 Cu3 162.00(18) . . . . ?
C11 C9 N2 Cu3 -16.5(3) . . . . ?
C7 C6 N2 C9 0.3(2) . . . . ?
C5 C6 N2 C9 -176.5(2) . . . . ?
C7 C6 N2 Cu3 -163.34(16) . . . . ?
C5 C6 N2 Cu3 19.8(3) . . . . ?
N4 Cu3 N2 C9 -114.5(3) . . . . ?
Cu1 Cu3 N2 C9 125.5(2) . . . . ?
Cu2 Cu3 N2 C9 90.6(2) . . . . ?
N4 Cu3 N2 C6 45.0(4) . . . . ?
Cu1 Cu3 N2 C6 -74.96(16) . . . . ?
Cu2 Cu3 N2 C6 -109.89(16) . . . . ?
C27 C26 N3 C29 -0.1(3) . . . . ?
C25 C26 N3 C29 178.7(2) . . . . ?
C27 C26 N3 Cu2 -174.94(18) . . . . ?
C25 C26 N3 Cu2 3.9(3) . . . . ?
C28 C29 N3 C26 0.3(3) . . . . ?
C31 C29 N3 C26 -175.1(2) . . . . ?
C28 C29 N3 Cu2 174.88(17) . . . . ?
C31 C29 N3 Cu2 -0.5(3) . . . . ?
Cu1 Cu2 N3 C26 -87.66(19) . . . . ?
Cu3 Cu2 N3 C26 -59.15(18) . . . . ?
Cu1 Cu2 N3 C29 98.68(19) . . . . ?
Cu3 Cu2 N3 C29 127.2(2) . . . . ?
C24 C25 N4 C21 1.9(5) . . . . ?
C26 C25 N4 C21 -177.8(3) . . . . ?
C24 C25 N4 Cu3 -171.9(3) . . . . ?
C26 C25 N4 Cu3 8.4(4) . . . . ?
C22 C21 N4 C25 -2.7(5) . . . . ?
C22 C21 N4 Cu3 171.4(3) . . . . ?
N2 Cu3 N4 C25 139.7(3) . . . . ?
Cu1 Cu3 N4 C25 -108.4(2) . . . . ?
Cu2 Cu3 N4 C25 -62.9(2) . . . . ?
N2 Cu3 N4 C21 -34.1(4) . . . . ?
Cu1 Cu3 N4 C21 77.9(2) . . . . ?
Cu2 Cu3 N4 C21 123.3(2) . . . . ?
C42 C41 N5 C45 -0.6(3) . . . . ?
C42 C41 N5 Cu1 171.25(17) . . . . ?
C44 C45 N5 C41 1.8(3) . . . . ?
C46 C45 N5 C41 -177.41(19) . . . . ?
C44 C45 N5 Cu1 -170.60(16) . . . . ?
C46 C45 N5 Cu1 10.2(2) . . . . ?
N1 Cu1 N5 C41 -77.0(3) . . . . ?
Cu3 Cu1 N5 C41 70.05(18) . . . . ?
Cu2 Cu1 N5 C41 120.27(17) . . . . ?
N1 Cu1 N5 C45 95.0(2) . . . . ?
Cu3 Cu1 N5 C45 -117.90(14) . . . . ?
Cu2 Cu1 N5 C45 -67.68(14) . . . . ?
C49 C46 N6 C47 -0.7(3) . . . . ?
C45 C46 N6 C47 -176.5(2) . . . . ?
C49 C46 N6 Cu2 -160.41(16) . . . . ?
C45 C46 N6 Cu2 23.8(3) . . . . ?
C48 C47 N6 C46 0.7(3) . . . . ?
C50 C47 N6 C46 176.9(2) . . . . ?
C48 C47 N6 Cu2 160.64(18) . . . . ?
C50 C47 N6 Cu2 -23.2(3) . . . . ?
Cu1 Cu2 N6 C46 -76.29(17) . . . . ?
Cu3 Cu2 N6 C46 -105.89(17) . . . . ?
Cu1 Cu2 N6 C47 127.6(2) . . . . ?
Cu3 Cu2 N6 C47 98.02(19) . . . . ?
C63 C61 C62 C63 -0.7(5) 2_667 . . . ?
C61 C62 C63 C61 0.7(5) . . . 2_667 ?
