#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:30:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180082 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/28/7052872.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_7052872
loop_
_publ_author_name
'Sultan, Muhammad'
'Tahir, Asif Ali'
'Mazhar, Muhammad'
'Zeller, Matthias'
'Wijayantha, K. G. Upul'
_publ_section_title
;
 Hexanuclear copper--nickel and copper--cobalt complexes for thin film
 deposition of ceramic oxide composites
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              911
_journal_paper_doi               10.1039/c2nj20789c
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C38 H58 Cu2 F18 N4 Ni4 O22'
_chemical_formula_weight         1626.80
_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                106.364(3)
_cell_angle_beta                 100.640(3)
_cell_angle_gamma                99.983(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7276(18)
_cell_length_b                   10.3244(19)
_cell_length_c                   16.045(3)
_cell_measurement_reflns_used    5328
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.28
_cell_volume                     1475.5(5)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15203
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7296
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0363
_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)+(0.0601P)²+0.8108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                6200
_reflns_number_total             7296
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2nj20789c.txt
_cod_data_source_block           07mz093m
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052872
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 0.7647(2) 0.5033(2) 0.47827(16) 0.0210(5) Uani 1 1 d . . .
H1A H 0.7320 0.4448 0.4144 0.025 Uiso 1 1 calc R . .
H1B H 0.8123 0.4505 0.5127 0.025 Uiso 1 1 calc R . .
C2 C 0.8695(3) 0.6367(3) 0.48834(17) 0.0245(5) Uani 1 1 d . . .
H2A H 0.9612 0.6164 0.4766 0.029 Uiso 1 1 calc R . .
H2B H 0.8291 0.6791 0.4441 0.029 Uiso 1 1 calc R . .
C3 C 1.0131(3) 0.7100(4) 0.6427(2) 0.0416(7) Uani 1 1 d . . .
H3A H 1.1036 0.7290 0.6248 0.062 Uiso 1 1 calc R . .
H3B H 0.9889 0.6128 0.6408 0.062 Uiso 1 1 calc R . .
H3C H 1.0240 0.7712 0.7038 0.062 Uiso 1 1 calc R . .
C4 C 0.9376(3) 0.8793(3) 0.5788(2) 0.0412(7) Uani 1 1 d . . .
H4A H 0.9587 0.9448 0.6398 0.062 Uiso 1 1 calc R . .
H4B H 0.8578 0.8980 0.5404 0.062 Uiso 1 1 calc R . .
H4C H 1.0232 0.8905 0.5551 0.062 Uiso 1 1 calc R . .
C5 C 0.8992(3) 0.5071(3) 0.8470(2) 0.0386(7) Uani 1 1 d . . .
H5A H 1.0013 0.5130 0.8454 0.046 Uiso 1 1 calc R . .
H5B H 0.8543 0.4111 0.8429 0.046 Uiso 1 1 calc R . .
C6 C 0.8886(3) 0.6098(3) 0.9324(2) 0.0372(6) Uani 1 1 d . . .
H6A H 0.9386 0.5885 0.9847 0.045 Uiso 1 1 calc R . .
H6B H 0.9366 0.7049 0.9366 0.045 Uiso 1 1 calc R . .
C7 C 0.6731(4) 0.4782(4) 0.9545(2) 0.0501(9) Uani 1 1 d . . .
H7A H 0.6844 0.3949 0.9111 0.075 Uiso 1 1 calc R . .
H7B H 0.5705 0.4724 0.9511 0.075 Uiso 1 1 calc R . .
H7C H 0.7226 0.4848 1.0151 0.075 Uiso 1 1 calc R . .
C8 C 0.7274(4) 0.7260(4) 1.0052(2) 0.0441(7) Uani 1 1 d . . .
H8A H 0.6263 0.7229 1.0056 0.066 Uiso 1 1 calc R . .
H8B H 0.7697 0.8107 0.9938 0.066 Uiso 1 1 calc R . .
H8C H 0.7804 0.7260 1.0634 0.066 Uiso 1 1 calc R . .
C9 C 0.8770(3) 0.2306(3) 0.6417(2) 0.0317(6) Uani 1 1 d . . .
H9A H 0.9458 0.3214 0.6687 0.048 Uiso 1 1 calc R . .
H9B H 0.9199 0.1654 0.6036 0.048 Uiso 1 1 calc R . .
H9C H 0.8533 0.1952 0.6893 0.048 Uiso 1 1 calc R . .
C10 C 0.7413(3) 0.2458(3) 0.58568(17) 0.0233(5) Uani 1 1 d . . .
C11 C 0.6732(3) 0.1458(3) 0.50425(18) 0.0260(5) Uani 1 1 d . . .
H11 H 0.7170 0.0707 0.4859 0.031 Uiso 1 1 calc R . .
C12 C 0.5454(3) 0.1433(2) 0.44526(17) 0.0220(5) Uani 1 1 d . . .
C13 C 0.4886(3) 0.0237(3) 0.35926(18) 0.0290(5) Uani 1 1 d . . .
H13A H 0.3834 0.0063 0.3412 0.044 Uiso 1 1 calc R . .
H13B H 0.5154 -0.0596 0.3681 0.044 Uiso 1 1 calc R . .
H13C H 0.5298 0.0464 0.3124 0.044 Uiso 1 1 calc R . .
C14 C 0.4225(3) 0.3242(2) 0.70806(18) 0.0237(5) Uani 1 1 d . . .
C15 C 0.3058(3) 0.2374(3) 0.73733(19) 0.0308(6) Uani 1 1 d . . .
C16 C 0.7871(3) 0.8898(3) 0.80337(18) 0.0286(5) Uani 1 1 d . . .
C17 C 0.8489(5) 1.0426(3) 0.8615(2) 0.0497(9) Uani 1 1 d . . .
C18 C 0.3936(3) 0.7293(3) 0.80722(18) 0.0290(5) Uani 1 1 d . A .
C19 C 0.3079(4) 0.8064(4) 0.8686(2) 0.0441(8) Uani 1 1 d . . .
Ni1 Ni 0.63989(3) 0.60291(3) 0.80256(2) 0.02261(9) Uani 1 1 d . A .
Ni2 Ni 0.52345(3) 0.41202(3) 0.566575(19) 0.01751(9) Uani 1 1 d . . .
Cu1 Cu 0.71368(3) 0.69590(3) 0.622505(19) 0.01924(9) Uani 1 1 d . . .
F1 F 0.2180(2) 0.1315(2) 0.66895(13) 0.0479(5) Uani 1 1 d . . .
F2 F 0.3616(2) 0.18546(19) 0.79879(13) 0.0429(4) Uani 1 1 d . . .
F3 F 0.2232(2) 0.3180(2) 0.77275(14) 0.0485(5) Uani 1 1 d . . .
F4 F 0.8914(4) 1.0609(3) 0.94617(17) 0.0935(10) Uani 1 1 d . . .
F5 F 0.7515(5) 1.1149(3) 0.8515(3) 0.1406(18) Uani 1 1 d . . .
F6 F 0.9573(5) 1.1030(4) 0.8363(2) 0.1323(17) Uani 1 1 d . . .
F7 F 0.1908(18) 0.7262(10) 0.8685(17) 0.114(6) Uani 0.47(3) 1 d PU A 1
F8 F 0.385(2) 0.877(3) 0.9475(10) 0.110(7) Uani 0.47(3) 1 d PU A 1
F9 F 0.2584(13) 0.8998(15) 0.8409(8) 0.065(3) Uani 0.47(3) 1 d PU A 1
F9B F 0.1729(9) 0.7326(16) 0.8426(8) 0.110(5) Uani 0.53(3) 1 d PU A 2
F7B F 0.3474(17) 0.811(2) 0.9523(7) 0.086(4) Uani 0.53(3) 1 d PU A 2
F8B F 0.308(3) 0.9306(17) 0.8661(16) 0.117(6) Uani 0.53(3) 1 d PU A 2
N1 N 0.8969(2) 0.7355(2) 0.58065(15) 0.0252(4) Uani 1 1 d . . .
N2 N 0.7360(3) 0.6028(3) 0.93375(15) 0.0329(5) Uani 1 1 d . . .
O1 O 0.64418(16) 0.53768(16) 0.51113(11) 0.0180(3) Uani 1 1 d . . .
O2 O 0.8240(2) 0.54394(19) 0.77433(13) 0.0276(4) Uani 1 1 d D . .
H2 H 0.792(4) 0.478(3) 0.7280(16) 0.041 Uiso 1 1 d D . .
O3 O 0.69987(18) 0.35612(17) 0.62073(12) 0.0230(3) Uani 1 1 d . . .
O4 O 0.47486(18) 0.23691(17) 0.45918(11) 0.0213(3) Uani 1 1 d . . .
O5 O 0.39469(18) 0.30988(18) 0.62656(11) 0.0229(3) Uani 1 1 d . . .
O6 O 0.5269(2) 0.39834(19) 0.77016(13) 0.0292(4) Uani 1 1 d . . .
O7 O 0.7862(2) 0.86782(18) 0.72271(12) 0.0277(4) Uani 1 1 d . . .
O8 O 0.7466(2) 0.81040(19) 0.84292(13) 0.0324(4) Uani 1 1 d . . .
O9 O 0.4700(2) 0.6647(2) 0.84320(13) 0.0341(4) Uani 1 1 d . . .
O10 O 0.3765(2) 0.7395(2) 0.73144(13) 0.0331(4) Uani 1 1 d . . .
O11 O 0.57615(17) 0.59708(17) 0.67113(11) 0.0194(3) Uani 1 1 d D . .
H11B H 0.513(3) 0.640(3) 0.681(2) 0.029 Uiso 1 1 d 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'
Ni Ni 0.3393 1.1124 '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'
F F 0.0171 0.0103 '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
O1 C1 C2 108.54(18) . .
O1 C1 H1A 110.0 . .
C2 C1 H1A 110.0 . .
O1 C1 H1B 110.0 . .
C2 C1 H1B 110.0 . .
H1A C1 H1B 108.4 . .
N1 C2 C1 109.84(19) . .
N1 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N1 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O2 C5 C6 106.4(2) . .
O2 C5 H5A 110.4 . .
C6 C5 H5A 110.4 . .
O2 C5 H5B 110.4 . .
C6 C5 H5B 110.4 . .
H5A C5 H5B 108.6 . .
N2 C6 C5 110.3(2) . .
N2 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N2 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
N2 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O3 C10 C11 125.5(2) . .
O3 C10 C9 114.6(2) . .
C11 C10 C9 119.9(2) . .
C10 C11 C12 126.8(2) . .
C10 C11 H11 116.6 . .
C12 C11 H11 116.6 . .
O4 C12 C11 124.4(2) . .
O4 C12 C13 117.2(2) . .
C11 C12 C13 118.4(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O6 C14 O5 130.9(2) . .
O6 C14 C15 114.4(2) . .
O5 C14 C15 114.7(2) . .
F2 C15 F1 107.5(2) . .
F2 C15 F3 107.4(2) . .
F1 C15 F3 106.8(2) . .
F2 C15 C14 112.5(2) . .
F1 C15 C14 112.7(2) . .
F3 C15 C14 109.6(2) . .
O8 C16 O7 130.8(3) . .
O8 C16 C17 115.6(3) . .
O7 C16 C17 113.5(2) . .
F4 C17 F5 107.8(4) . .
F4 C17 F6 108.0(4) . .
F5 C17 F6 104.3(4) . .
F4 C17 C16 114.0(3) . .
F5 C17 C16 110.1(3) . .
F6 C17 C16 112.2(3) . .
O10 C18 O9 130.0(2) . .
O10 C18 C19 116.5(3) . .
O9 C18 C19 113.5(2) . .
F8 C19 F7 113.0(10) . .
F8 C19 F9 102.9(11) . .
F7 C19 F9 101.2(10) . .
F8B C19 F7B 109.1(9) . .
F8B C19 F9B 108.2(12) . .
F7B C19 F9B 103.1(8) . .
F8 C19 C18 113.1(7) . .
F7 C19 C18 112.6(6) . .
F8B C19 C18 114.0(7) . .
F9 C19 C18 113.1(6) . .
F7B C19 C18 113.8(5) . .
F9B C19 C18 107.9(6) . .
O9 Ni1 O11 97.09(7) . .
O9 Ni1 O8 88.15(8) . .
O11 Ni1 O8 91.81(7) . .
O9 Ni1 O2 174.26(8) . .
O11 Ni1 O2 88.52(7) . .
O8 Ni1 O2 90.49(8) . .
O9 Ni1 O6 88.60(8) . .
O11 Ni1 O6 91.13(7) . .
O8 Ni1 O6 175.87(8) . .
O2 Ni1 O6 92.49(8) . .
O9 Ni1 N2 91.67(9) . .
O11 Ni1 N2 171.18(8) . .
O8 Ni1 N2 87.42(8) . .
O2 Ni1 N2 82.70(9) . .
O6 Ni1 N2 90.11(8) . .
O3 Ni2 O4 89.86(7) . .
O3 Ni2 O5 92.85(7) . .
O4 Ni2 O5 89.66(7) . .
O3 Ni2 O11 91.25(7) . .
O4 Ni2 O11 176.60(7) . .
O5 Ni2 O11 93.49(7) . .
O3 Ni2 O1 91.94(7) . .
O4 Ni2 O1 95.70(7) . .
O5 Ni2 O1 172.82(7) . .
O11 Ni2 O1 81.06(7) . .
O3 Ni2 O1 169.22(7) . 2_666
O4 Ni2 O1 83.23(7) . 2_666
O5 Ni2 O1 95.37(7) . 2_666
O11 Ni2 O1 95.20(6) . 2_666
O1 Ni2 O1 80.57(6) . 2_666
O3 Ni2 Cu1 85.96(5) . .
O4 Ni2 Cu1 136.22(5) . .
O5 Ni2 Cu1 134.04(5) . .
O11 Ni2 Cu1 40.72(5) . .
O1 Ni2 Cu1 41.10(4) . .
O1 Ni2 Cu1 93.29(5) 2_666 .
O7 Cu1 O11 99.07(7) . .
O7 Cu1 O1 172.36(7) . .
O11 Cu1 O1 87.31(7) . .
O7 Cu1 N1 89.79(8) . .
O11 Cu1 N1 155.93(8) . .
O1 Cu1 N1 85.96(8) . .
O7 Cu1 O4 97.92(7) . 2_666
O11 Cu1 O4 90.36(7) . 2_666
O1 Cu1 O4 77.74(6) . 2_666
N1 Cu1 O4 110.66(8) . 2_666
O7 Cu1 Ni2 142.47(6) . .
O11 Cu1 Ni2 43.72(5) . .
O1 Cu1 Ni2 44.44(5) . .
N1 Cu1 Ni2 122.41(6) . .
O4 Cu1 Ni2 88.63(4) 2_666 .
C3 N1 C4 109.6(2) . .
C3 N1 C2 111.0(2) . .
C4 N1 C2 109.1(2) . .
C3 N1 Cu1 107.22(18) . .
C4 N1 Cu1 113.28(17) . .
C2 N1 Cu1 106.68(14) . .
C7 N2 C6 110.9(3) . .
C7 N2 C8 107.4(3) . .
C6 N2 C8 109.1(2) . .
C7 N2 Ni1 113.91(18) . .
C6 N2 Ni1 103.07(17) . .
C8 N2 Ni1 112.39(19) . .
C1 O1 Cu1 109.14(13) . .
C1 O1 Ni2 122.49(13) . .
Cu1 O1 Ni2 94.46(7) . .
C1 O1 Ni2 121.84(14) . 2_666
Cu1 O1 Ni2 105.17(7) . 2_666
Ni2 O1 Ni2 99.43(6) . 2_666
C5 O2 Ni1 110.29(17) . .
C5 O2 H2 113(3) . .
Ni1 O2 H2 103(3) . .
C10 O3 Ni2 126.18(16) . .
C12 O4 Ni2 127.20(16) . .
C12 O4 Cu1 138.14(16) . 2_666
Ni2 O4 Cu1 93.87(6) . 2_666
C14 O5 Ni2 124.71(16) . .
C14 O6 Ni1 132.23(17) . .
C16 O7 Cu1 129.39(17) . .
C16 O8 Ni1 134.15(18) . .
C18 O9 Ni1 124.89(17) . .
Cu1 O11 Ni2 95.56(7) . .
Cu1 O11 Ni1 118.19(8) . .
Ni2 O11 Ni1 121.11(8) . .
Cu1 O11 H11B 110(2) . .
Ni2 O11 H11B 119(2) . .
Ni1 O11 H11B 94(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.430(3) .
C1 C2 1.513(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N1 1.488(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.475(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 N1 1.479(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 O2 1.440(3) .
C5 C6 1.510(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N2 1.478(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.478(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N2 1.480(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.513(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 O3 1.288(3) .
C10 C11 1.376(4) .
C11 C12 1.408(4) .
C11 H11 0.9500 .
C12 O4 1.273(3) .
C12 C13 1.502(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 O6 1.239(3) .
C14 O5 1.245(3) .
C14 C15 1.548(3) .
C15 F2 1.325(3) .
C15 F1 1.335(3) .
C15 F3 1.340(3) .
C16 O8 1.226(3) .
C16 O7 1.248(3) .
C16 C17 1.535(4) .
C17 F4 1.293(4) .
C17 F5 1.318(5) .
C17 F6 1.318(5) .
C18 O10 1.233(3) .
C18 O9 1.249(3) .
C18 C19 1.547(4) .
C19 F8 1.277(12) .
C19 F7 1.286(10) .
C19 F8B 1.294(14) .
C19 F9 1.298(13) .
C19 F7B 1.310(10) .
C19 F9B 1.324(10) .
Ni1 O9 2.0230(19) .
Ni1 O11 2.0658(17) .
Ni1 O8 2.0702(19) .
Ni1 O2 2.0745(19) .
Ni1 O6 2.0748(19) .
Ni1 N2 2.140(2) .
Ni2 O3 2.0269(17) .
Ni2 O4 2.0269(17) .
Ni2 O5 2.0411(17) .
Ni2 O11 2.0650(17) .
Ni2 O1 2.0886(16) .
Ni2 O1 2.0954(16) 2_666
Ni2 Cu1 2.9739(6) .
Cu1 O7 1.9422(18) .
Cu1 O11 1.9493(16) .
Cu1 O1 1.9608(16) .
Cu1 N1 2.034(2) .
Cu1 O4 2.3725(17) 2_666
O1 Ni2 2.0954(16) 2_666
O2 H2 0.816(18) .
O4 Cu1 2.3724(17) 2_666
O11 H11B 0.827(18) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O11 H11B O10 0.827(18) 1.972(19) 2.784(2) 167(3)
O2 H2 O3 0.816(18) 1.78(2) 2.586(3) 168(4)
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_4
O1 C1 C2 N1 49.0(3) . .
O2 C5 C6 N2 58.9(3) . .
O3 C10 C11 C12 -1.4(4) . .
C9 C10 C11 C12 178.7(2) . .
C10 C11 C12 O4 1.1(4) . .
C10 C11 C12 C13 -179.9(2) . .
O6 C14 C15 F2 -40.0(3) . .
O5 C14 C15 F2 141.2(2) . .
O6 C14 C15 F1 -161.8(2) . .
O5 C14 C15 F1 19.5(3) . .
O6 C14 C15 F3 79.4(3) . .
O5 C14 C15 F3 -99.3(3) . .
O8 C16 C17 F4 20.4(5) . .
O7 C16 C17 F4 -159.9(3) . .
O8 C16 C17 F5 -100.8(4) . .
O7 C16 C17 F5 78.9(4) . .
O8 C16 C17 F6 143.5(4) . .
O7 C16 C17 F6 -36.8(5) . .
O10 C18 C19 F8 -133.1(17) . .
O9 C18 C19 F8 47.2(17) . .
O10 C18 C19 F7 97.3(14) . .
O9 C18 C19 F7 -82.4(14) . .
O10 C18 C19 F8B -43.2(16) . .
O9 C18 C19 F8B 137.2(16) . .
O10 C18 C19 F9 -16.7(8) . .
O9 C18 C19 F9 163.7(7) . .
O10 C18 C19 F7B -169.3(10) . .
O9 C18 C19 F7B 11.1(11) . .
O10 C18 C19 F9B 76.9(8) . .
O9 C18 C19 F9B -102.7(8) . .
O3 Ni2 Cu1 O7 -87.34(11) . .
O4 Ni2 Cu1 O7 -172.92(11) . .
O5 Ni2 Cu1 O7 2.72(12) . .
O11 Ni2 Cu1 O7 9.29(11) . .
O1 Ni2 Cu1 O7 175.04(11) . .
O1 Ni2 Cu1 O7 103.44(10) 2_666 .
O3 Ni2 Cu1 O11 -96.63(9) . .
O4 Ni2 Cu1 O11 177.79(10) . .
O5 Ni2 Cu1 O11 -6.57(10) . .
O1 Ni2 Cu1 O11 165.75(10) . .
O1 Ni2 Cu1 O11 94.15(8) 2_666 .
O3 Ni2 Cu1 O1 97.62(8) . .
O4 Ni2 Cu1 O1 12.04(9) . .
O5 Ni2 Cu1 O1 -172.32(9) . .
O11 Ni2 Cu1 O1 -165.75(10) . .
O1 Ni2 Cu1 O1 -71.60(9) 2_666 .
O3 Ni2 Cu1 N1 57.66(9) . .
O4 Ni2 Cu1 N1 -27.91(10) . .
O5 Ni2 Cu1 N1 147.72(10) . .
O11 Ni2 Cu1 N1 154.30(10) . .
O1 Ni2 Cu1 N1 -39.96(10) . .
O1 Ni2 Cu1 N1 -111.56(9) 2_666 .
O3 Ni2 Cu1 O4 171.42(6) . 2_666
O4 Ni2 Cu1 O4 85.84(8) . 2_666
O5 Ni2 Cu1 O4 -98.52(8) . 2_666
O11 Ni2 Cu1 O4 -91.95(8) . 2_666
O1 Ni2 Cu1 O4 73.80(8) . 2_666
O1 Ni2 Cu1 O4 2.20(6) 2_666 2_666
C1 C2 N1 C3 85.9(2) . .
C1 C2 N1 C4 -153.3(2) . .
C1 C2 N1 Cu1 -30.6(2) . .
O7 Cu1 N1 C3 73.68(18) . .
O11 Cu1 N1 C3 -38.6(3) . .
O1 Cu1 N1 C3 -112.67(18) . .
O4 Cu1 N1 C3 172.06(16) 2_666 .
Ni2 Cu1 N1 C3 -85.87(18) . .
O7 Cu1 N1 C4 -47.3(2) . .
O11 Cu1 N1 C4 -159.6(2) . .
O1 Cu1 N1 C4 126.3(2) . .
O4 Cu1 N1 C4 51.1(2) 2_666 .
Ni2 Cu1 N1 C4 153.13(18) . .
O7 Cu1 N1 C2 -167.36(16) . .
O11 Cu1 N1 C2 80.4(3) . .
O1 Cu1 N1 C2 6.29(15) . .
O4 Cu1 N1 C2 -68.98(16) 2_666 .
Ni2 Cu1 N1 C2 33.09(18) . .
C5 C6 N2 C7 76.0(3) . .
C5 C6 N2 C8 -165.8(2) . .
C5 C6 N2 Ni1 -46.2(3) . .
O9 Ni1 N2 C7 79.6(2) . .
O8 Ni1 N2 C7 167.6(2) . .
O2 Ni1 N2 C7 -101.5(2) . .
O6 Ni1 N2 C7 -9.0(2) . .
O9 Ni1 N2 C6 -160.23(18) . .
O8 Ni1 N2 C6 -72.16(18) . .
O2 Ni1 N2 C6 18.67(17) . .
O6 Ni1 N2 C6 111.16(18) . .
O9 Ni1 N2 C8 -42.9(2) . .
O8 Ni1 N2 C8 45.1(2) . .
O2 Ni1 N2 C8 136.0(2) . .
O6 Ni1 N2 C8 -131.5(2) . .
C2 C1 O1 Cu1 -42.4(2) . .
C2 C1 O1 Ni2 -150.96(15) . .
C2 C1 O1 Ni2 80.4(2) . 2_666
O11 Cu1 O1 C1 -136.49(14) . .
N1 Cu1 O1 C1 20.39(15) . .
O4 Cu1 O1 C1 132.55(15) 2_666 .
Ni2 Cu1 O1 C1 -126.68(16) . .
O11 Cu1 O1 Ni2 -9.81(7) . .
N1 Cu1 O1 Ni2 147.07(8) . .
O4 Cu1 O1 Ni2 -100.76(7) 2_666 .
O11 Cu1 O1 Ni2 91.23(8) . 2_666
N1 Cu1 O1 Ni2 -111.89(9) . 2_666
O4 Cu1 O1 Ni2 0.28(6) 2_666 2_666
Ni2 Cu1 O1 Ni2 101.04(8) . 2_666
O3 Ni2 O1 C1 34.48(17) . .
O4 Ni2 O1 C1 -55.58(17) . .
O11 Ni2 O1 C1 125.44(17) . .
O1 Ni2 O1 C1 -137.72(19) 2_666 .
Cu1 Ni2 O1 C1 116.08(18) . .
O3 Ni2 O1 Cu1 -81.60(7) . .
O4 Ni2 O1 Cu1 -171.66(6) . .
O11 Ni2 O1 Cu1 9.36(6) . .
O1 Ni2 O1 Cu1 106.20(8) 2_666 .
O3 Ni2 O1 Ni2 172.20(7) . 2_666
O4 Ni2 O1 Ni2 82.14(7) . 2_666
O11 Ni2 O1 Ni2 -96.84(7) . 2_666
O1 Ni2 O1 Ni2 0.0 2_666 2_666
Cu1 Ni2 O1 Ni2 -106.20(8) . 2_666
C6 C5 O2 Ni1 -39.1(3) . .
O11 Ni1 O2 C5 -169.16(18) . .
O8 Ni1 O2 C5 99.04(18) . .
O6 Ni1 O2 C5 -78.09(18) . .
N2 Ni1 O2 C5 11.70(18) . .
C11 C10 O3 Ni2 0.5(3) . .
C9 C10 O3 Ni2 -179.64(16) . .
O4 Ni2 O3 C10 0.39(19) . .
O5 Ni2 O3 C10 90.04(19) . .
O11 Ni2 O3 C10 -176.41(19) . .
O1 Ni2 O3 C10 -95.31(19) . .
O1 Ni2 O3 C10 -49.6(4) 2_666 .
Cu1 Ni2 O3 C10 -136.00(19) . .
C11 C12 O4 Ni2 0.1(3) . .
C13 C12 O4 Ni2 -178.95(16) . .
C11 C12 O4 Cu1 167.01(17) . 2_666
C13 C12 O4 Cu1 -12.0(3) . 2_666
O3 Ni2 O4 C12 -0.65(19) . .
O5 Ni2 O4 C12 -93.50(19) . .
O1 Ni2 O4 C12 91.29(19) . .
O1 Ni2 O4 C12 171.1(2) 2_666 .
Cu1 Ni2 O4 C12 83.4(2) . .
O3 Ni2 O4 Cu1 -171.96(7) . 2_666
O5 Ni2 O4 Cu1 95.19(7) . 2_666
O1 Ni2 O4 Cu1 -80.02(6) . 2_666
O1 Ni2 O4 Cu1 -0.26(5) 2_666 2_666
Cu1 Ni2 O4 Cu1 -87.94(7) . 2_666
O6 C14 O5 Ni2 0.2(4) . .
C15 C14 O5 Ni2 178.70(15) . .
O3 Ni2 O5 C14 51.6(2) . .
O4 Ni2 O5 C14 141.41(19) . .
O11 Ni2 O5 C14 -39.9(2) . .
O1 Ni2 O5 C14 -135.43(19) 2_666 .
Cu1 Ni2 O5 C14 -35.6(2) . .
O5 C14 O6 Ni1 42.6(4) . .
C15 C14 O6 Ni1 -135.9(2) . .
O9 Ni1 O6 C14 73.4(2) . .
O11 Ni1 O6 C14 -23.6(2) . .
O2 Ni1 O6 C14 -112.2(2) . .
N2 Ni1 O6 C14 165.1(2) . .
O8 C16 O7 Cu1 2.1(5) . .
C17 C16 O7 Cu1 -177.5(2) . .
O11 Cu1 O7 C16 23.2(2) . .
N1 Cu1 O7 C16 -134.3(2) . .
O4 Cu1 O7 C16 114.9(2) 2_666 .
Ni2 Cu1 O7 C16 16.7(3) . .
O7 C16 O8 Ni1 -6.2(5) . .
C17 C16 O8 Ni1 173.5(2) . .
O9 Ni1 O8 C16 -112.6(3) . .
O11 Ni1 O8 C16 -15.5(3) . .
O2 Ni1 O8 C16 73.0(3) . .
N2 Ni1 O8 C16 155.7(3) . .
O10 C18 O9 Ni1 20.4(4) . .
C19 C18 O9 Ni1 -160.1(2) . .
O11 Ni1 O9 C18 -24.3(2) . .
O8 Ni1 O9 C18 67.3(2) . .
O6 Ni1 O9 C18 -115.2(2) . .
N2 Ni1 O9 C18 154.7(2) . .
O7 Cu1 O11 Ni2 -174.28(7) . .
O1 Cu1 O11 Ni2 9.94(7) . .
N1 Cu1 O11 Ni2 -63.9(2) . .
O4 Cu1 O11 Ni2 87.64(7) 2_666 .
O7 Cu1 O11 Ni1 -44.41(10) . .
O1 Cu1 O11 Ni1 139.82(9) . .
N1 Cu1 O11 Ni1 66.0(2) . .
O4 Cu1 O11 Ni1 -142.48(8) 2_666 .
Ni2 Cu1 O11 Ni1 129.88(12) . .
O3 Ni2 O11 Cu1 82.34(7) . .
O5 Ni2 O11 Cu1 175.27(7) . .
O1 Ni2 O11 Cu1 -9.43(6) . .
O1 Ni2 O11 Cu1 -89.01(7) 2_666 .
O3 Ni2 O11 Ni1 -45.47(9) . .
O5 Ni2 O11 Ni1 47.46(10) . .
O1 Ni2 O11 Ni1 -137.24(10) . .
O1 Ni2 O11 Ni1 143.18(8) 2_666 .
Cu1 Ni2 O11 Ni1 -127.81(12) . .
O9 Ni1 O11 Cu1 128.36(10) . .
O8 Ni1 O11 Cu1 40.00(10) . .
O2 Ni1 O11 Cu1 -50.45(9) . .
O6 Ni1 O11 Cu1 -142.91(10) . .
O9 Ni1 O11 Ni2 -114.78(10) . .
O8 Ni1 O11 Ni2 156.86(10) . .
O2 Ni1 O11 Ni2 66.41(9) . .
O6 Ni1 O11 Ni2 -26.05(10) . .
