#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:47:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179815 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011113.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_7011113
loop_
_publ_author_name
'Tercero, Javier'
'Diaz, Carmen'
'Ribas, Juan'
'Mahía, José'
'Maestro, Miguel'
'Solans, X.'
_publ_section_title
;
 Synthesis, characterization, and magnetic properties of new complexes
 based on self-assembled homotrinuclear units CuII--CuII--CuII
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2040
_journal_paper_doi               10.1039/b107851h
_journal_year                    2002
_chemical_formula_sum            'C19 H44 Cu3 F12 N6 O9 P2'
_chemical_formula_weight         981.16
_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                70.9310(10)
_cell_angle_beta                 83.8970(10)
_cell_angle_gamma                87.7610(10)
_cell_formula_units_Z            2
_cell_length_a                   10.22180(10)
_cell_length_b                   13.182
_cell_length_c                   14.63610(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1853.32(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22103
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0.36
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.795
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0744P)²+0.7296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                6335
_reflns_number_total             9066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107851h.txt
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.7296P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.7296P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1853.39(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011113
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.15147(5) 0.73164(4) 0.71578(4) 0.02947(13) Uani 1 d . . .
Cu2 Cu 0.76082(5) 0.82417(4) 0.50362(4) 0.03079(14) Uani 1 d . . .
Cu3 Cu 0.36317(5) 0.86919(4) 0.29782(4) 0.03328(14) Uani 1 d . . .
O1 O 1.0771(3) 0.6774(2) 0.6233(2) 0.0351(7) Uani 1 d . . .
O2 O 1.0370(3) 0.8617(2) 0.6601(2) 0.0323(6) Uani 1 d . . .
O3 O 0.8702(3) 0.9034(2) 0.5647(2) 0.0325(6) Uani 1 d . . .
O4 O 0.6450(3) 0.9474(2) 0.4308(2) 0.0346(6) Uani 1 d . . .
O5 O 0.4541(3) 0.7556(2) 0.3893(2) 0.0397(7) Uani 1 d . . .
O6 O 0.4762(3) 0.9674(2) 0.3408(2) 0.0347(6) Uani 1 d . . .
N1 N 1.1863(4) 0.7657(3) 0.8355(3) 0.0362(8) Uani 1 d . . .
N2 N 1.2480(4) 0.5911(3) 0.7708(3) 0.0373(8) Uani 1 d . . .
N3 N 0.8897(3) 0.7117(3) 0.5439(3) 0.0308(7) Uani 1 d . . .
N4 N 0.6419(3) 0.7379(3) 0.4660(3) 0.0360(8) Uani 1 d . . .
N5 N 0.2844(4) 0.7618(3) 0.2471(3) 0.0522(11) Uani 1 d . . .
N6 N 0.3108(4) 0.9833(3) 0.1786(3) 0.0394(8) Uani 1 d . . .
C1 C 1.2356(8) 0.6684(5) 0.9061(5) 0.080(2) Uani 1 d . . .
H1 H 1.1623 0.6269 0.9468 0.095 Uiso 1 calc R . .
H1A H 1.2908 0.6882 0.9476 0.095 Uiso 1 calc R . .
C2 C 1.3140(6) 0.6019(5) 0.8530(4) 0.0610(15) Uani 1 d . . .
H2 H 1.3995 0.6347 0.8283 0.073 Uiso 1 calc R . .
H2A H 1.3282 0.5309 0.8984 0.073 Uiso 1 calc R . .
C3 C 1.0645(7) 0.7939(7) 0.8863(5) 0.086(2) Uani 1 d . . .
H3 H 1.0257 0.8569 0.8439 0.103 Uiso 1 calc R . .
H3A H 1.0852 0.8078 0.9436 0.103 Uiso 1 calc R . .
H3B H 1.0036 0.7355 0.9043 0.103 Uiso 1 calc R . .
C4 C 1.2763(7) 0.8592(5) 0.8128(5) 0.0761(19) Uani 1 d . . .
H4 H 1.2421 0.9196 0.7643 0.091 Uiso 1 calc R . .
H4A H 1.3620 0.8409 0.7888 0.091 Uiso 1 calc R . .
H4B H 1.2828 0.8772 0.8706 0.091 Uiso 1 calc R . .
C5 C 1.3466(5) 0.5701(5) 0.6997(4) 0.0567(14) Uani 1 d . . .
H5 H 1.4063 0.6294 0.6745 0.068 Uiso 1 calc R . .
H5A H 1.3041 0.5611 0.6474 0.068 Uiso 1 calc R . .
H5B H 1.3945 0.5059 0.7301 0.068 Uiso 1 calc R . .
C6 C 1.1542(6) 0.5017(4) 0.8091(5) 0.0684(17) Uani 1 d . . .
H6 H 1.0896 0.5166 0.8557 0.082 Uiso 1 calc R . .
H6A H 1.2005 0.4367 0.8398 0.082 Uiso 1 calc R . .
H6B H 1.1113 0.4934 0.7567 0.082 Uiso 1 calc R . .
C7 C 0.9793(4) 0.7339(3) 0.5897(3) 0.0286(8) Uani 1 d . . .
C8 C 0.9612(4) 0.8428(3) 0.6047(3) 0.0277(8) Uani 1 d . . .
C9 C 0.8915(4) 0.6023(3) 0.5359(4) 0.0396(10) Uani 1 d . . .
H9 H 0.8662 0.5508 0.5994 0.048 Uiso 1 calc R . .
H9A H 0.9803 0.5850 0.5150 0.048 Uiso 1 calc R . .
C10 C 0.8006(5) 0.5931(4) 0.4658(4) 0.0518(13) Uani 1 d . . .
H10 H 0.8050 0.5199 0.4646 0.062 Uiso 1 calc R . .
H10A H 0.8330 0.6393 0.4015 0.062 Uiso 1 calc R . .
C11 C 0.6562(5) 0.6212(4) 0.4851(4) 0.0457(11) Uani 1 d . . .
H11 H 0.6038 0.5991 0.4435 0.055 Uiso 1 calc R . .
H11A H 0.6248 0.5831 0.5521 0.055 Uiso 1 calc R . .
C12 C 0.5498(4) 0.7898(3) 0.4187(3) 0.0297(8) Uani 1 d . . .
C13 C 0.5598(4) 0.9118(3) 0.3957(3) 0.0287(8) Uani 1 d . . .
C14 C 0.2237(7) 0.8265(6) 0.1573(5) 0.0754(19) Uani 1 d . . .
H14 H 0.2496 0.7953 0.1066 0.090 Uiso 1 calc R . .
H14A H 0.1287 0.8207 0.1707 0.090 Uiso 1 calc R . .
C15 C 0.2555(16) 0.9312(8) 0.1235(9) 0.104(8) Uani 1 d . . .
H15 H 0.1757 0.9703 0.1027 0.245 Uiso 1 calc R . .
H15A H 0.3156 0.9413 0.0654 0.245 Uiso 1 calc R . .
C16 C 0.3930(8) 0.6856(7) 0.2250(7) 0.111(3) Uani 1 d . . .
H16 H 0.4295 0.6452 0.2841 0.133 Uiso 1 calc R . .
H16A H 0.4611 0.7270 0.1794 0.133 Uiso 1 calc R . .
H16B H 0.3559 0.6373 0.1980 0.133 Uiso 1 calc R . .
C17 C 0.1788(7) 0.6986(6) 0.3191(6) 0.088(2) Uani 1 d . . .
H17 H 0.2166 0.6553 0.3766 0.105 Uiso 1 calc R . .
H17A H 0.1368 0.6531 0.2915 0.105 Uiso 1 calc R . .
H17B H 0.1149 0.7467 0.3356 0.105 Uiso 1 calc R . .
C18 C 0.4191(8) 1.0432(9) 0.1166(6) 0.127(4) Uani 1 d . . .
H18 H 0.4559 1.0873 0.1481 0.152 Uiso 1 calc R . .
H18A H 0.3887 1.0879 0.0566 0.152 Uiso 1 calc R . .
H18B H 0.4851 0.9945 0.1037 0.152 Uiso 1 calc R . .
C19 C 0.2179(8) 1.0616(7) 0.1979(6) 0.101(3) Uani 1 d . . .
H19 H 0.2521 1.0922 0.2416 0.121 Uiso 1 calc R . .
H19A H 0.1356 1.0271 0.2267 0.121 Uiso 1 calc R . .
H19B H 0.2046 1.1173 0.1381 0.121 Uiso 1 calc R . .
O7 O 1.3196(3) 0.8318(2) 0.5988(2) 0.0417(7) Uani 1 d . . .
O8 O 0.1989(3) 0.8865(3) 0.4144(3) 0.0504(8) Uani 1 d . . .
O9 O 0.5836(4) 0.8219(3) 0.6440(3) 0.0557(9) Uani 1 d . . .
P1 P 0.26284(13) 0.40892(11) 0.15487(10) 0.0476(3) Uani 1 d . . .
F1 F 0.3662(4) 0.4964(3) 0.0957(3) 0.0756(10) Uani 1 d . . .
F2 F 0.3629(4) 0.3197(3) 0.1430(3) 0.0856(11) Uani 1 d . . .
F3 F 0.1633(4) 0.3184(3) 0.2177(3) 0.0737(10) Uani 1 d . . .
F4 F 0.1712(4) 0.4988(3) 0.1756(3) 0.0875(12) Uani 1 d . . .
F5 F 0.1969(4) 0.4131(3) 0.0637(3) 0.0833(11) Uani 1 d . . .
F6 F 0.3315(4) 0.4060(3) 0.2484(3) 0.0773(10) Uani 1 d . . .
P2 P 1.20557(14) 0.16912(12) 0.83910(11) 0.0528(3) Uani 1 d . . .
F7 F 1.2809(4) 0.2746(3) 0.7683(3) 0.0866(11) Uani 1 d . . .
F8 F 1.3251(5) 0.1100(4) 0.8048(4) 0.1147(16) Uani 1 d . . .
F9 F 1.0827(4) 0.2438(4) 0.8412(4) 0.1097(15) Uani 1 d . . .
F10 F 1.1286(5) 0.0701(3) 0.8974(3) 0.1003(14) Uani 1 d . . .
F11 F 1.1478(5) 0.1518(4) 0.7518(3) 0.1079(15) Uani 1 d . . .
F12 F 1.2720(5) 0.1927(4) 0.9180(3) 0.1120(16) Uani 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 0.0033 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'
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
_geom_angle_publ_flag
O1 Cu1 N1 164.27(14) . . ?
O1 Cu1 N2 90.93(13) . . ?
N1 Cu1 N2 87.27(15) . . ?
O1 Cu1 O2 83.97(11) . . ?
N1 Cu1 O2 96.47(13) . . ?
N2 Cu1 O2 173.30(13) . . ?
O1 Cu1 O7 93.87(12) . . ?
N1 Cu1 O7 101.83(13) . . ?
N2 Cu1 O7 100.13(13) . . ?
O2 Cu1 O7 84.58(11) . . ?
N3 Cu2 N4 95.11(14) . . ?
N3 Cu2 O3 84.06(12) . . ?
N4 Cu2 O3 170.70(14) . . ?
N3 Cu2 O4 167.19(13) . . ?
N4 Cu2 O4 83.23(13) . . ?
O3 Cu2 O4 99.60(11) . . ?
O5 Cu3 N6 164.54(15) . . ?
O5 Cu3 N5 91.02(15) . . ?
N6 Cu3 N5 86.98(17) . . ?
O5 Cu3 O6 83.62(12) . . ?
N6 Cu3 O6 95.68(13) . . ?
N5 Cu3 O6 169.19(15) . . ?
O5 Cu3 O8 94.04(13) . . ?
N6 Cu3 O8 101.36(14) . . ?
N5 Cu3 O8 102.42(16) . . ?
O6 Cu3 O8 87.36(12) . . ?
C7 O1 Cu1 110.5(2) . . ?
C8 O2 Cu1 110.1(2) . . ?
C8 O3 Cu2 109.6(2) . . ?
C13 O4 Cu2 109.4(2) . . ?
C12 O5 Cu3 112.5(3) . . ?
C13 O6 Cu3 110.1(2) . . ?
C1 N1 C3 104.7(5) . . ?
C1 N1 C4 112.6(5) . . ?
C3 N1 C4 105.9(5) . . ?
C1 N1 Cu1 108.9(3) . . ?
C3 N1 Cu1 112.2(3) . . ?
C4 N1 Cu1 112.4(3) . . ?
C5 N2 C6 110.3(4) . . ?
C5 N2 C2 109.3(4) . . ?
C6 N2 C2 108.5(4) . . ?
C5 N2 Cu1 112.3(3) . . ?
C6 N2 Cu1 110.4(3) . . ?
C2 N2 Cu1 105.8(3) . . ?
C7 N3 C9 117.2(3) . . ?
C7 N3 Cu2 114.1(3) . . ?
C9 N3 Cu2 128.5(3) . . ?
C12 N4 C11 120.6(4) . . ?
C12 N4 Cu2 114.9(3) . . ?
C11 N4 Cu2 124.4(3) . . ?
C17 N5 C14 108.5(5) . . ?
C17 N5 C16 110.1(5) . . ?
C14 N5 C16 111.7(6) . . ?
C17 N5 Cu3 110.5(4) . . ?
C14 N5 Cu3 106.0(3) . . ?
C16 N5 Cu3 110.0(4) . . ?
C15 N6 C18 105.4(8) . . ?
C15 N6 C19 109.4(8) . . ?
C18 N6 C19 106.3(6) . . ?
C15 N6 Cu3 106.8(5) . . ?
C18 N6 Cu3 114.2(4) . . ?
C19 N6 Cu3 114.4(4) . . ?
N1 C1 C2 109.6(5) . . ?
N1 C1 H1 109.8 . . ?
C2 C1 H1 109.8 . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
H1 C1 H1A 108.2 . . ?
N2 C2 C1 112.9(5) . . ?
N2 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
N2 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
H2 C2 H2A 107.8 . . ?
N1 C3 H3 109.5 . . ?
N1 C3 H3A 109.5 . . ?
H3 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C4 H4 109.5 . . ?
N1 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C5 H5 109.5 . . ?
N2 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C6 H6 109.5 . . ?
N2 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C7 N3 128.5(3) . . ?
O1 C7 C8 117.7(3) . . ?
N3 C7 C8 113.8(3) . . ?
O3 C8 O2 126.2(3) . . ?
O3 C8 C7 118.1(3) . . ?
O2 C8 C7 115.6(3) . . ?
N3 C9 C10 112.0(4) . . ?
N3 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
H9 C9 H9A 107.9 . . ?
C9 C10 C11 116.8(4) . . ?
C9 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C9 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
H10 C10 H10A 107.3 . . ?
N4 C11 C10 109.8(4) . . ?
N4 C11 H11 109.7 . . ?
C10 C11 H11 109.7 . . ?
N4 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
H11 C11 H11A 108.2 . . ?
O5 C12 N4 129.5(4) . . ?
O5 C12 C13 117.3(3) . . ?
N4 C12 C13 113.2(3) . . ?
O4 C13 O6 126.0(4) . . ?
O4 C13 C12 118.9(4) . . ?
O6 C13 C12 115.1(3) . . ?
C15 C14 N5 115.3(6) . . ?
C15 C14 H14 108.5 . . ?
N5 C14 H14 108.5 . . ?
C15 C14 H14A 108.5 . . ?
N5 C14 H14A 108.5 . . ?
H14 C14 H14A 107.5 . . ?
C14 C15 N6 123.2(9) . . ?
C14 C15 H15 106.5 . . ?
N6 C15 H15 106.5 . . ?
C14 C15 H15A 106.5 . . ?
N6 C15 H15A 106.5 . . ?
H15 C15 H15A 106.5 . . ?
N5 C16 H16 109.5 . . ?
N5 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C17 H17 109.5 . . ?
N5 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C18 H18 109.5 . . ?
N6 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C19 H19 109.5 . . ?
N6 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
F5 P1 F1 93.0(2) . . ?
F5 P1 F4 93.3(2) . . ?
F1 P1 F4 89.5(2) . . ?
F5 P1 F2 92.6(2) . . ?
F1 P1 F2 89.4(2) . . ?
F4 P1 F2 174.0(2) . . ?
F5 P1 F3 89.1(2) . . ?
F1 P1 F3 177.5(2) . . ?
F4 P1 F3 91.7(2) . . ?
F2 P1 F3 89.2(2) . . ?
F5 P1 F6 179.4(2) . . ?
F1 P1 F6 86.4(2) . . ?
F4 P1 F6 86.4(2) . . ?
F2 P1 F6 87.6(2) . . ?
F3 P1 F6 91.5(2) . . ?
F10 P2 F12 101.1(3) . . ?
F10 P2 F11 84.0(3) . . ?
F12 P2 F11 174.7(3) . . ?
F10 P2 F8 96.5(3) . . ?
F12 P2 F8 95.6(3) . . ?
F11 P2 F8 82.0(3) . . ?
F10 P2 F9 92.2(3) . . ?
F12 P2 F9 96.7(3) . . ?
F11 P2 F9 84.8(3) . . ?
F8 P2 F9 163.3(3) . . ?
F10 P2 F7 174.6(3) . . ?
F12 P2 F7 84.3(2) . . ?
F11 P2 F7 90.7(2) . . ?
F8 P2 F7 83.5(3) . . ?
F9 P2 F7 86.5(2) . . ?
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 1.953(3) . ?
Cu1 N1 2.015(4) . ?
Cu1 N2 2.026(4) . ?
Cu1 O2 2.026(3) . ?
Cu1 O7 2.388(3) . ?
Cu2 N3 1.929(3) . ?
Cu2 N4 1.933(3) . ?
Cu2 O3 2.014(3) . ?
Cu2 O4 2.040(3) . ?
Cu3 O5 1.935(3) . ?
Cu3 N6 2.004(4) . ?
Cu3 N5 2.027(4) . ?
Cu3 O6 2.052(3) . ?
Cu3 O8 2.323(3) . ?
O1 C7 1.266(5) . ?
O2 C8 1.266(4) . ?
O3 C8 1.264(5) . ?
O4 C13 1.236(5) . ?
O5 C12 1.264(5) . ?
O6 C13 1.275(5) . ?
N1 C1 1.470(7) . ?
N1 C3 1.479(7) . ?
N1 C4 1.494(7) . ?
N2 C5 1.456(6) . ?
N2 C6 1.472(6) . ?
N2 C2 1.489(6) . ?
N3 C7 1.287(5) . ?
N3 C9 1.483(5) . ?
N4 C12 1.270(5) . ?
N4 C11 1.475(5) . ?
N5 C17 1.492(8) . ?
N5 C14 1.497(8) . ?
N5 C16 1.547(8) . ?
N6 C15 1.388(10) . ?
N6 C18 1.434(9) . ?
N6 C19 1.450(8) . ?
C1 C2 1.508(8) . ?
C1 H1 0.9700 . ?
C1 H1A 0.9700 . ?
C2 H2 0.9700 . ?
C2 H2A 0.9700 . ?
C3 H3 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C4 H4 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 H5 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 H6 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C7 C8 1.523(5) . ?
C9 C10 1.492(6) . ?
C9 H9 0.9700 . ?
C9 H9A 0.9700 . ?
C10 C11 1.527(7) . ?
C10 H10 0.9700 . ?
C10 H10A 0.9700 . ?
C11 H11 0.9700 . ?
C11 H11A 0.9700 . ?
C12 C13 1.537(5) . ?
C14 C15 1.345(11) . ?
C14 H14 0.9700 . ?
C14 H14A 0.9700 . ?
C15 H15 0.9700 . ?
C15 H15A 0.9700 . ?
C16 H16 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C17 H17 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C18 H18 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C19 H19 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
P1 F5 1.542(4) . ?
P1 F1 1.563(3) . ?
P1 F4 1.569(4) . ?
P1 F2 1.569(4) . ?
P1 F3 1.576(3) . ?
P1 F6 1.592(4) . ?
P2 F10 1.503(4) . ?
P2 F12 1.520(5) . ?
P2 F11 1.547(4) . ?
P2 F8 1.550(5) . ?
P2 F9 1.569(4) . ?
P2 F7 1.604(4) . ?
