#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:58:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178732 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/43/4084324.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_4084324
loop_
_publ_author_name
'Meesala, Yedukondalu'
'Wu, Hsyueh-Liang'
'Koteswararao, Bommisetti'
'Kuo, Ting-Shen'
'Lee, Way-Zen'
_publ_section_title
;
 Aerobic Oxidative Coupling of 2-Naphthol Derivatives Catalyzed by a
 Hexanuclear Bis(μ-hydroxo)copper(II) Catalyst
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4385
_journal_paper_doi               10.1021/om500403k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C36 H38 Cu2 F12 N8 P2'
_chemical_formula_sum            'C36 H38 Cu2 F12 N8 P2'
_chemical_formula_weight         999.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                106.601(14)
_cell_angle_beta                 98.692(14)
_cell_angle_gamma                99.664(9)
_cell_formula_units_Z            2
_cell_length_a                   11.2980(16)
_cell_length_b                   12.948(3)
_cell_length_c                   17.812(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2406.3(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.1644
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19981
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1188P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                4085
_reflns_number_total             8483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500403k_si_002.cif
_cod_data_source_block           a15697
_cod_original_cell_volume        2406.4(8)
_cod_database_code               4084324
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
C1 C 0.2424(7) 0.5143(6) 0.2429(4) 0.0473(19) Uani 1 1 d . . .
H1 H 0.1691 0.5195 0.2624 0.057 Uiso 1 1 calc R . .
C2 C 0.2383(8) 0.4297(7) 0.1743(5) 0.063(2) Uani 1 1 d . . .
H2 H 0.1629 0.3791 0.1461 0.076 Uiso 1 1 calc R . .
C3 C 0.3434(10) 0.4197(8) 0.1474(5) 0.073(3) Uani 1 1 d . . .
H3 H 0.3423 0.3615 0.1004 0.088 Uiso 1 1 calc R . .
C4 C 0.4515(8) 0.4944(7) 0.1889(4) 0.056(2) Uani 1 1 d . . .
H4 H 0.5264 0.4873 0.1719 0.068 Uiso 1 1 calc R . .
C5 C 0.4492(6) 0.5800(6) 0.2558(4) 0.0392(17) Uani 1 1 d . . .
C6 C 0.5595(6) 0.6705(5) 0.3001(4) 0.0359(16) Uani 1 1 d . . .
H6A H 0.6342 0.6434 0.2896 0.043 Uiso 1 1 calc R . .
H6B H 0.5574 0.7332 0.2790 0.043 Uiso 1 1 calc R . .
C7 C 0.6374(5) 0.8244(5) 0.4232(4) 0.0359(16) Uani 1 1 d . . .
H7A H 0.7134 0.8328 0.4021 0.043 Uiso 1 1 calc R . .
H7B H 0.6616 0.8418 0.4820 0.043 Uiso 1 1 calc R . .
C8 C 0.5650(5) 0.9055(5) 0.4053(3) 0.0320(15) Uani 1 1 d . . .
C9 C 0.6234(6) 1.0107(6) 0.4077(4) 0.0436(18) Uani 1 1 d . . .
H9 H 0.7106 1.0319 0.4196 0.052 Uiso 1 1 calc R . .
C10 C 0.5543(7) 1.0844(6) 0.3926(4) 0.0501(19) Uani 1 1 d . . .
H10 H 0.5927 1.1557 0.3930 0.060 Uiso 1 1 calc R . .
C11 C 0.4271(7) 1.0504(6) 0.3768(4) 0.051(2) Uani 1 1 d . . .
H11 H 0.3765 1.0986 0.3665 0.062 Uiso 1 1 calc R . .
C12 C 0.3758(6) 0.9462(6) 0.3763(4) 0.0422(18) Uani 1 1 d . . .
H12 H 0.2888 0.9237 0.3662 0.051 Uiso 1 1 calc R . .
C13 C 0.6251(6) 0.6336(5) 0.4228(4) 0.0361(16) Uani 1 1 d . . .
H13A H 0.7094 0.6369 0.4130 0.043 Uiso 1 1 calc R . .
H13B H 0.5768 0.5571 0.3950 0.043 Uiso 1 1 calc R . .
C14 C 0.6306(5) 0.6601(5) 0.5114(4) 0.0321(15) Uani 1 1 d . . .
C15 C 0.5205(6) 0.6394(5) 0.5400(4) 0.0340(16) Uani 1 1 d . . .
H15 H 0.4433 0.6116 0.5036 0.041 Uiso 1 1 calc R . .
C16 C 0.5272(6) 0.6605(5) 0.6218(4) 0.0381(17) Uani 1 1 d . . .
H16 H 0.4536 0.6489 0.6409 0.046 Uiso 1 1 calc R . .
C17 C 0.6387(6) 0.6978(5) 0.6756(4) 0.0366(16) Uani 1 1 d . . .
H17 H 0.6409 0.7092 0.7309 0.044 Uiso 1 1 calc R . .
C18 C 0.7502(6) 0.7196(5) 0.6494(4) 0.0327(15) Uani 1 1 d . . .
C19 C 0.7411(5) 0.6988(5) 0.5670(4) 0.0318(15) Uani 1 1 d . . .
H19 H 0.8146 0.7119 0.5481 0.038 Uiso 1 1 calc R . .
C20 C 0.8719(6) 0.7594(6) 0.7068(4) 0.0409(17) Uani 1 1 d . . .
H20A H 0.8759 0.7130 0.7423 0.049 Uiso 1 1 calc R . .
H20B H 0.9376 0.7496 0.6761 0.049 Uiso 1 1 calc R . .
C21 C 0.9187(6) 0.9508(5) 0.7090(4) 0.0392(17) Uani 1 1 d . . .
H21A H 0.8600 0.9197 0.6567 0.047 Uiso 1 1 calc R . .
H21B H 1.0026 0.9537 0.6986 0.047 Uiso 1 1 calc R . .
C22 C 0.9060(7) 1.0656(6) 0.7490(4) 0.0442(18) Uani 1 1 d . . .
C23 C 0.9644(8) 1.1584(7) 0.7327(5) 0.063(2) Uani 1 1 d . . .
H23 H 1.0214 1.1497 0.6985 0.076 Uiso 1 1 calc R . .
C24 C 0.9430(10) 1.2598(7) 0.7640(6) 0.082(3) Uani 1 1 d . . .
H24 H 0.9832 1.3220 0.7522 0.098 Uiso 1 1 calc R . .
C25 C 0.8610(12) 1.2690(8) 0.8134(5) 0.089(3) Uani 1 1 d . . .
H25 H 0.8431 1.3388 0.8367 0.107 Uiso 1 1 calc R . .
C26 C 0.8045(8) 1.1773(7) 0.8292(5) 0.062(2) Uani 1 1 d . . .
H26 H 0.7468 1.1857 0.8630 0.075 Uiso 1 1 calc R . .
C27 C 1.0068(6) 0.9015(6) 0.8209(4) 0.0449(18) Uani 1 1 d . . .
H27A H 1.0432 0.9819 0.8402 0.054 Uiso 1 1 calc R . .
H27B H 1.0684 0.8626 0.7990 0.054 Uiso 1 1 calc R . .
C28 C 0.9742(7) 0.8650(6) 0.8898(4) 0.0463(18) Uani 1 1 d . . .
C29 C 1.0430(8) 0.8060(7) 0.9269(5) 0.068(3) Uani 1 1 d . . .
H29 H 1.1116 0.7836 0.9075 0.082 Uiso 1 1 calc R . .
C30 C 1.0097(12) 0.7811(8) 0.9919(6) 0.097(4) Uani 1 1 d . . .
H30 H 1.0556 0.7423 1.0189 0.117 Uiso 1 1 calc R . .
C31 C 0.9092(12) 0.8134(8) 1.0169(5) 0.089(3) Uani 1 1 d . . .
H31 H 0.8855 0.7971 1.0620 0.107 Uiso 1 1 calc R . .
C32 C 0.8414(10) 0.8696(7) 0.9777(5) 0.078(3) Uani 1 1 d . . .
H32 H 0.7712 0.8902 0.9958 0.093 Uiso 1 1 calc R . .
C33 C 0.1627(7) 0.6852(6) 0.4734(4) 0.0495(19) Uani 1 1 d . . .
C34 C 0.0537(7) 0.6706(8) 0.5084(5) 0.078(3) Uani 1 1 d . . .
H34A H -0.0122 0.6126 0.4693 0.116 Uiso 1 1 calc R . .
H34B H 0.0261 0.7402 0.5228 0.116 Uiso 1 1 calc R . .
H34C H 0.0744 0.6494 0.5566 0.116 Uiso 1 1 calc R . .
C35 C 0.5109(15) 0.8773(13) 0.8558(9) 0.087(4) Uiso 0.70 1 d P A 1
C36 C 0.392(2) 0.8521(19) 0.8901(12) 0.172(9) Uiso 0.70 1 d P A 1
H36A H 0.3382 0.9016 0.8812 0.258 Uiso 0.70 1 calc PR A 1
H36B H 0.4155 0.8639 0.9477 0.258 Uiso 0.70 1 calc PR A 1
H36C H 0.3478 0.7752 0.8626 0.258 Uiso 0.70 1 calc PR A 1
C35' C 0.483(2) 0.904(2) 0.7967(14) 0.045(6) Uiso 0.30 1 d P A 2
C36' C 0.350(3) 0.903(2) 0.7780(16) 0.071(8) Uiso 0.30 1 d P A 2
H36D H 0.3404 0.9779 0.7815 0.106 Uiso 0.30 1 calc PR A 2
H36E H 0.3096 0.8780 0.8165 0.106 Uiso 0.30 1 calc PR A 2
H36F H 0.3134 0.8529 0.7237 0.106 Uiso 0.30 1 calc PR A 2
N1 N 0.3465(4) 0.5900(4) 0.2835(3) 0.0376(13) Uani 1 1 d . . .
N2 N 0.5685(4) 0.7110(4) 0.3882(3) 0.0333(13) Uani 1 1 d . . .
N3 N 0.4438(5) 0.8744(4) 0.3896(3) 0.0352(13) Uani 1 1 d . . .
N4 N 0.8740(6) 0.8958(5) 0.9132(3) 0.0536(17) Uani 1 1 d . . .
N5 N 0.8960(5) 0.8770(4) 0.7571(3) 0.0350(13) Uani 1 1 d . . .
N6 N 0.8266(5) 1.0764(5) 0.7994(3) 0.0487(16) Uani 1 1 d . . .
N7 N 0.2463(5) 0.6938(5) 0.4465(4) 0.0511(16) Uani 1 1 d . . .
N8 N 0.5959(7) 0.9035(7) 0.8304(6) 0.111(3) Uani 1 1 d . . .
F1 F 0.7991(6) 0.4480(6) 0.3659(5) 0.151(3) Uani 1 1 d . . .
F2 F 0.8589(8) 0.5588(6) 0.3000(5) 0.161(3) Uani 1 1 d . . .
F3 F 0.9070(10) 0.4226(10) 0.2117(5) 0.220(5) Uani 1 1 d . . .
F4 F 0.8444(7) 0.3099(6) 0.2783(6) 0.172(4) Uani 1 1 d . . .
F5 F 0.9840(5) 0.4570(6) 0.3386(4) 0.130(2) Uani 1 1 d . . .
F6 F 0.7166(6) 0.4091(7) 0.2409(6) 0.192(4) Uani 1 1 d . . .
F7 F 0.9248(4) 0.0179(6) 0.4247(3) 0.098(2) Uani 1 1 d . . .
F8 F 0.9509(5) -0.1280(5) 0.4583(4) 0.119(2) Uani 1 1 d . . .
F9 F 1.1146(4) -0.0076(5) 0.4598(3) 0.0856(17) Uani 1 1 d . . .
P1 P 0.8489(2) 0.4337(2) 0.28542(19) 0.0838(9) Uani 1 1 d . . .
P2 P 1.0000 0.0000 0.5000 0.0470(7) Uani 1 2 d S . .
Cu1 Cu 0.37127(7) 0.71747(7) 0.38794(5) 0.0414(3) Uani 1 1 d . . .
Cu2 Cu 0.76346(8) 0.94154(8) 0.82995(5) 0.0521(3) Uani 1 1 d . A .
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'
P P 0.1023 0.0942 '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
N1 C1 C2 122.5(7) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C3 C2 C1 119.2(7) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.5(8) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 118.8(8) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 122.3(7) . .
N1 C5 C6 115.2(5) . .
C4 C5 C6 122.5(6) . .
N2 C6 C5 113.9(5) . .
N2 C6 H6A 108.8 . .
C5 C6 H6A 108.8 . .
N2 C6 H6B 108.8 . .
C5 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
N2 C7 C8 112.4(5) . .
N2 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
N2 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
N3 C8 C9 121.1(6) . .
N3 C8 C7 117.5(6) . .
C9 C8 C7 121.4(6) . .
C10 C9 C8 120.1(6) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 117.9(7) . .
C9 C10 H10 121.1 . .
C11 C10 H10 121.1 . .
C12 C11 C10 119.0(7) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
N3 C12 C11 122.7(6) . .
N3 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
N2 C13 C14 112.8(5) . .
N2 C13 H13A 109.0 . .
C14 C13 H13A 109.0 . .
N2 C13 H13B 109.0 . .
C14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C19 C14 C15 117.9(6) . .
C19 C14 C13 122.0(6) . .
C15 C14 C13 120.0(5) . .
C16 C15 C14 119.5(6) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C17 C16 C15 121.2(6) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 120.9(6) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 116.8(6) . .
C19 C18 C20 121.5(6) . .
C17 C18 C20 121.6(6) . .
C14 C19 C18 123.6(6) . .
C14 C19 H19 118.2 . .
C18 C19 H19 118.2 . .
N5 C20 C18 113.8(5) . .
N5 C20 H20A 108.8 . .
C18 C20 H20A 108.8 . .
N5 C20 H20B 108.8 . .
C18 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
N5 C21 C22 112.9(6) . .
N5 C21 H21A 109.0 . .
C22 C21 H21A 109.0 . .
N5 C21 H21B 109.0 . .
C22 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
N6 C22 C23 119.9(7) . .
N6 C22 C21 116.5(7) . .
C23 C22 C21 123.4(7) . .
C24 C23 C22 122.4(9) . .
C24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C23 C24 C25 117.1(10) . .
C23 C24 H24 121.5 . .
C25 C24 H24 121.5 . .
C24 C25 C26 120.0(9) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
N6 C26 C25 123.4(9) . .
N6 C26 H26 118.3 . .
C25 C26 H26 118.3 . .
N5 C27 C28 110.4(6) . .
N5 C27 H27A 109.6 . .
C28 C27 H27A 109.6 . .
N5 C27 H27B 109.6 . .
C28 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
N4 C28 C29 123.1(8) . .
N4 C28 C27 113.9(6) . .
C29 C28 C27 123.0(7) . .
C30 C29 C28 118.8(10) . .
C30 C29 H29 120.6 . .
C28 C29 H29 120.6 . .
C31 C30 C29 118.6(9) . .
C31 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
C30 C31 C32 121.1(10) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
N4 C32 C31 121.0(10) . .
N4 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
N7 C33 C34 178.4(9) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N8 C35 C36 174.6(16) . .
N8 C35' C36' 166(2) . .
C35' C36' H36D 109.5 . .
C35' C36' H36E 109.5 . .
H36D C36' H36E 109.5 . .
C35' C36' H36F 109.5 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
C5 N1 C1 117.8(6) . .
C5 N1 Cu1 114.3(4) . .
C1 N1 Cu1 127.9(5) . .
C7 N2 C6 111.5(5) . .
C7 N2 C13 112.5(5) . .
C6 N2 C13 107.3(4) . .
C7 N2 Cu1 105.7(3) . .
C6 N2 Cu1 98.5(3) . .
C13 N2 Cu1 120.5(4) . .
C8 N3 C12 119.2(6) . .
C8 N3 Cu1 116.7(4) . .
C12 N3 Cu1 124.1(5) . .
C28 N4 C32 117.4(7) . .
C28 N4 Cu2 114.4(5) . .
C32 N4 Cu2 126.3(6) . .
C21 N5 C27 108.2(5) . .
C21 N5 C20 110.8(5) . .
C27 N5 C20 109.0(5) . .
C21 N5 Cu2 105.6(4) . .
C27 N5 Cu2 100.6(4) . .
C20 N5 Cu2 121.6(4) . .
C26 N6 C22 117.2(7) . .
C26 N6 Cu2 125.8(6) . .
C22 N6 Cu2 116.8(5) . .
C33 N7 Cu1 170.0(6) . .
C35 N8 C35' 57.7(12) . .
C35 N8 Cu2 156.2(12) . .
C35' N8 Cu2 145.5(14) . .
F6 P1 F3 96.5(6) . .
F6 P1 F2 90.4(5) . .
F3 P1 F2 91.4(6) . .
F6 P1 F4 93.0(5) . .
F3 P1 F4 91.6(5) . .
F2 P1 F4 175.2(5) . .
F6 P1 F1 87.9(5) . .
F3 P1 F1 175.6(5) . .
F2 P1 F1 88.2(4) . .
F4 P1 F1 88.5(5) . .
F6 P1 F5 175.0(5) . .
F3 P1 F5 88.2(5) . .
F2 P1 F5 91.2(5) . .
F4 P1 F5 85.1(4) . .
F1 P1 F5 87.5(4) . .
F7 P2 F7 180.000(1) 2_756 .
F7 P2 F8 91.7(3) 2_756 .
F7 P2 F8 88.3(3) . .
F7 P2 F8 88.3(3) 2_756 2_756
F7 P2 F8 91.7(3) . 2_756
F8 P2 F8 180.0(6) . 2_756
F7 P2 F9 88.9(2) 2_756 .
F7 P2 F9 91.1(2) . .
F8 P2 F9 88.7(3) . .
F8 P2 F9 91.3(3) 2_756 .
F7 P2 F9 91.1(2) 2_756 2_756
F7 P2 F9 88.9(2) . 2_756
F8 P2 F9 91.3(3) . 2_756
F8 P2 F9 88.7(3) 2_756 2_756
F9 P2 F9 180.000(1) . 2_756
N7 Cu1 N3 119.9(2) . .
N7 Cu1 N1 112.0(2) . .
N3 Cu1 N1 118.3(2) . .
N7 Cu1 N2 141.2(2) . .
N3 Cu1 N2 78.8(2) . .
N1 Cu1 N2 81.20(19) . .
N8 Cu2 N6 119.0(4) . .
N8 Cu2 N4 112.9(4) . .
N6 Cu2 N4 120.6(2) . .
N8 Cu2 N5 138.2(3) . .
N6 Cu2 N5 80.4(2) . .
N4 Cu2 N5 80.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.349(8) .
C1 C2 1.377(10) .
C1 H1 0.9500 .
C2 C3 1.358(12) .
C2 H2 0.9500 .
C3 C4 1.377(11) .
C3 H3 0.9500 .
C4 C5 1.383(9) .
C4 H4 0.9500 .
C5 N1 1.339(8) .
C5 C6 1.494(9) .
C6 N2 1.487(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.448(8) .
C7 C8 1.508(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N3 1.323(8) .
C8 C9 1.397(9) .
C9 C10 1.387(9) .
C9 H9 0.9500 .
C10 C11 1.390(10) .
C10 H10 0.9500 .
C11 C12 1.374(9) .
C11 H11 0.9500 .
C12 N3 1.349(8) .
C12 H12 0.9500 .
C13 N2 1.498(7) .
C13 C14 1.504(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.386(8) .
C14 C15 1.428(8) .
C15 C16 1.390(9) .
C15 H15 0.9500 .
C16 C17 1.381(9) .
C16 H16 0.9500 .
C17 C18 1.420(8) .
C17 H17 0.9500 .
C18 C19 1.399(8) .
C18 C20 1.496(8) .
C19 H19 0.9500 .
C20 N5 1.485(8) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 N5 1.470(8) .
C21 C22 1.495(9) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 N6 1.358(9) .
C22 C23 1.397(10) .
C23 C24 1.350(11) .
C23 H23 0.9500 .
C24 C25 1.368(14) .
C24 H24 0.9500 .
C25 C26 1.374(12) .
C25 H25 0.9500 .
C26 N6 1.344(9) .
C26 H26 0.9500 .
C27 N5 1.480(7) .
C27 C28 1.509(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 N4 1.346(9) .
C28 C29 1.398(10) .
C29 C30 1.375(14) .
C29 H29 0.9500 .
C30 C31 1.367(14) .
C30 H30 0.9500 .
C31 C32 1.386(12) .
C31 H31 0.9500 .
C32 N4 1.371(10) .
C32 H32 0.9500 .
C33 N7 1.126(8) .
C33 C34 1.471(10) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 N8 1.163(16) .
C35 C36 1.58(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C35' N8 1.33(2) .
C35' C36' 1.48(3) .
C36' H36D 0.9800 .
C36' H36E 0.9800 .
C36' H36F 0.9800 .
N1 Cu1 2.048(5) .
N2 Cu1 2.243(5) .
N3 Cu1 2.050(5) .
N4 Cu2 2.074(6) .
N5 Cu2 2.238(5) .
N6 Cu2 2.023(6) .
N7 Cu1 1.912(6) .
N8 Cu2 1.876(7) .
F1 P1 1.592(7) .
F2 P1 1.548(7) .
F3 P1 1.536(8) .
F4 P1 1.562(7) .
F5 P1 1.601(6) .
F6 P1 1.517(6) .
F7 P2 1.572(4) .
F8 P2 1.571(6) .
F9 P2 1.575(4) .
P2 F7 1.572(4) 2_756
P2 F8 1.571(6) 2_756
P2 F9 1.575(4) 2_756
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.011 0.500 1.000 449.1 99.7
