# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       mzeller@ysu.edu
_publ_contact_author_name        'Matthias Zeller'
loop_
_publ_author_name
'Muhammad Sultan'
'Asif Ali Tahir'
'Muhammad Mazhar'
'Matthias Zeller'
'K. G. Upul Wijayantha'

data_07mz093m
_database_code_depnum_ccdc_archive 'CCDC 845911'
#TrackingRef 'Sul301B_07mz093m.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H58 Cu2 F18 N4 Ni4 O22'
_chemical_formula_weight         1626.80

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7276(18)
_cell_length_b                   10.3244(19)
_cell_length_c                   16.045(3)
_cell_angle_alpha                106.364(3)
_cell_angle_beta                 100.640(3)
_cell_angle_gamma                99.983(3)
_cell_volume                     1475.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5328
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.54

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'

_exptl_special_details           
;
The compound is isomorphous to its Cu2Co4 analogue.
The fluorine atoms of one CF3 group are disordered over two positions
with an occupancy rate of 0.47(3) to 0.53(3). The ADPs of the
disordered F atoms were restrained to be isotropic within a standard
deviation of 0.05 Angstroms squared.

Treatment of hydrogen atoms:
Hydroxyl hydrogen atoms were located in difference density Fourier
maps and the O-H distances were restrained to be 0.84 Angstrom within
a standard deviation of 0.02 Angstrom . All other hydrogen atoms were
placed geometrically and all hydrogen atoms were refined with an
isotropic displacement parameter 1.5 (methyl, hydroxyl) or 1.2 times
(all others) that of the neighboring carbon or oxygen atom.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15203
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         28.28
_reflns_number_total             7296
_reflns_number_gt                6200
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.8108P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7296
_refine_ls_number_parameters     437
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0162(10) 0.0228(11) 0.0245(12) 0.0044(9) 0.0079(9) 0.0079(8)
C2 0.0173(10) 0.0273(12) 0.0308(13) 0.0088(10) 0.0093(9) 0.0078(9)
C3 0.0220(13) 0.0577(19) 0.0348(16) 0.0006(14) -0.0012(11) 0.0158(13)
C4 0.0428(16) 0.0248(13) 0.0542(19) 0.0074(13) 0.0254(15) -0.0019(12)
C5 0.0362(15) 0.0442(17) 0.0314(15) 0.0091(13) -0.0036(12) 0.0171(13)
C6 0.0364(15) 0.0410(16) 0.0284(14) 0.0091(12) -0.0045(12) 0.0109(12)
C7 0.060(2) 0.0509(19) 0.0324(16) 0.0237(15) -0.0032(15) -0.0050(16)
C8 0.0515(19) 0.055(2) 0.0216(14) 0.0070(13) 0.0055(13) 0.0145(15)
C9 0.0278(13) 0.0320(14) 0.0371(15) 0.0118(12) 0.0038(11) 0.0152(11)
C10 0.0209(11) 0.0241(11) 0.0308(13) 0.0139(10) 0.0082(10) 0.0101(9)
C11 0.0273(12) 0.0222(11) 0.0316(13) 0.0081(10) 0.0084(10) 0.0138(9)
C12 0.0244(11) 0.0202(11) 0.0250(12) 0.0085(9) 0.0099(9) 0.0086(9)
C13 0.0342(13) 0.0212(12) 0.0293(13) 0.0026(10) 0.0071(11) 0.0106(10)
C14 0.0223(11) 0.0214(11) 0.0305(13) 0.0094(10) 0.0102(10) 0.0071(9)
C15 0.0296(13) 0.0334(14) 0.0314(14) 0.0121(11) 0.0114(11) 0.0061(10)
C16 0.0288(13) 0.0245(12) 0.0265(13) 0.0031(10) 0.0007(10) 0.0060(10)
C17 0.078(3) 0.0284(15) 0.0291(16) 0.0027(12) 0.0031(16) 0.0003(16)
C18 0.0231(12) 0.0322(13) 0.0283(13) 0.0029(10) 0.0088(10) 0.0068(10)
C19 0.0382(16) 0.062(2) 0.0357(16) 0.0096(15) 0.0161(13) 0.0240(15)
Ni1 0.02326(16) 0.02427(17) 0.01910(16) 0.00605(12) 0.00354(12) 0.00608(12)
Ni2 0.01600(15) 0.01765(15) 0.01905(16) 0.00502(11) 0.00427(11) 0.00609(11)
Cu1 0.01641(14) 0.01864(15) 0.02098(15) 0.00371(11) 0.00474(11) 0.00427(10)
F1 0.0436(10) 0.0487(11) 0.0392(10) 0.0105(8) 0.0111(8) -0.0150(8)
F2 0.0467(10) 0.0479(10) 0.0435(10) 0.0293(9) 0.0149(8) 0.0074(8)
F3 0.0393(10) 0.0610(12) 0.0583(12) 0.0225(10) 0.0301(9) 0.0209(9)
F4 0.151(3) 0.0531(14) 0.0416(13) 0.0006(11) -0.0033(16) -0.0113(16)
F5 0.198(4) 0.0622(19) 0.118(3) -0.0149(19) -0.028(3) 0.065(2)
F6 0.176(4) 0.083(2) 0.077(2) -0.0060(17) 0.027(2) -0.066(2)
F7 0.114(10) 0.063(5) 0.190(14) 0.024(6) 0.130(10) 0.014(5)
F8 0.094(7) 0.161(14) 0.037(6) -0.034(6) -0.011(5) 0.073(9)
F9 0.077(5) 0.079(8) 0.049(4) 0.006(4) 0.022(4) 0.060(5)
F9B 0.027(3) 0.223(14) 0.064(5) 0.017(5) 0.022(4) 0.023(4)
F7B 0.108(8) 0.160(10) 0.033(4) 0.038(6) 0.041(5) 0.106(8)
F8B 0.204(15) 0.052(5) 0.149(13) 0.036(7) 0.132(12) 0.063(8)
N1 0.0176(9) 0.0240(10) 0.0313(11) 0.0054(9) 0.0058(8) 0.0047(8)
N2 0.0351(12) 0.0369(12) 0.0233(11) 0.0100(10) 0.0015(9) 0.0053(10)
O1 0.0143(7) 0.0202(7) 0.0200(8) 0.0049(6) 0.0056(6) 0.0066(6)
O2 0.0262(9) 0.0266(9) 0.0248(9) 0.0035(7) 0.0006(7) 0.0073(7)
O3 0.0220(8) 0.0232(8) 0.0249(9) 0.0074(7) 0.0039(7) 0.0109(6)
O4 0.0218(8) 0.0185(8) 0.0227(8) 0.0037(6) 0.0049(7) 0.0079(6)
O5 0.0214(8) 0.0254(8) 0.0222(8) 0.0085(7) 0.0052(7) 0.0050(6)
O6 0.0294(9) 0.0297(9) 0.0270(9) 0.0126(8) 0.0019(7) 0.0026(7)
O7 0.0278(9) 0.0222(8) 0.0261(9) 0.0013(7) 0.0044(7) 0.0017(7)
O8 0.0433(11) 0.0239(9) 0.0245(9) 0.0043(7) 0.0040(8) 0.0046(8)
O9 0.0349(10) 0.0455(12) 0.0279(10) 0.0135(9) 0.0130(8) 0.0168(9)
O10 0.0350(10) 0.0406(11) 0.0274(10) 0.0092(8) 0.0103(8) 0.0186(9)
O11 0.0181(8) 0.0195(8) 0.0203(8) 0.0034(6) 0.0060(6) 0.0071(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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_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 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_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
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) . . . . ?

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
_geom_hbond_site_symmetry_A
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) .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.125

# Attachment 'Sul302_07mz088m.cif'

data_07mz088m
_database_code_depnum_ccdc_archive 'CCDC 845912'
#TrackingRef 'Sul302_07mz088m.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H58 Co4 Cu2 F18 N4 O22'
_chemical_formula_weight         1627.68

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7417(11)
_cell_length_b                   10.3399(12)
_cell_length_c                   16.1733(18)
_cell_angle_alpha                106.594(2)
_cell_angle_beta                 100.096(2)
_cell_angle_gamma                99.876(2)
_cell_volume                     1494.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6025
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.56

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             818
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'

_exptl_special_details           
;
he compound is isostructural to its Cu2Ni4 analogue.
The fluorine atoms of one CF3 group are disordered over two positions
with an occupancy rate of 0.47(3) to 0.53(3). The ADPs of the
disordered F atoms were restrained to be isotropic within a standard
deviation of 0.05 Angstroms squared.

Treatment of hydrogen atoms:
Hydroxyl hydrogen atoms were located in difference density Fourier
maps and the O-H distances were restrained to be 0.84 Angstrom within
a standard deviation of 0.02 Angstrom . All other hydrogen atoms were
placed geometrically and all hydrogen atoms were refined with an
isotropic displacement parameter 1.5 (methyl, hydroxyl) or 1.2 times
(all others) that of the neighboring carbon or oxygen atom.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15308
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         28.28
_reflns_number_total             7379
_reflns_number_gt                6445
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.7499P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7379
_refine_ls_number_parameters     437
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.7683(3) 0.5045(3) 0.48088(18) 0.0209(5) Uani 1 1 d . . .
H1A H 0.7372 0.4455 0.4177 0.025 Uiso 1 1 calc R . .
H1B H 0.8155 0.4525 0.5155 0.025 Uiso 1 1 calc R . .
C2 C 0.8717(3) 0.6374(3) 0.49060(18) 0.0228(5) Uani 1 1 d . . .
H2A H 0.9636 0.6174 0.4791 0.027 Uiso 1 1 calc R . .
H2B H 0.8317 0.6793 0.4467 0.027 Uiso 1 1 calc R . .
C3 C 1.0106(3) 0.7108(4) 0.6449(2) 0.0393(8) Uani 1 1 d . . .
H3A H 1.1013 0.7258 0.6267 0.059 Uiso 1 1 calc R . .
H3B H 0.9839 0.6149 0.6446 0.059 Uiso 1 1 calc R . .
H3C H 1.0220 0.7747 0.7048 0.059 Uiso 1 1 calc R . .
C4 C 0.9388(4) 0.8803(3) 0.5805(3) 0.0411(8) Uani 1 1 d . . .
H4A H 0.9585 0.9458 0.6409 0.062 Uiso 1 1 calc R . .
H4B H 0.8604 0.8992 0.5422 0.062 Uiso 1 1 calc R . .
H4C H 1.0251 0.8909 0.5574 0.062 Uiso 1 1 calc R . .
C5 C 0.8999(3) 0.5041(3) 0.8454(2) 0.0359(7) Uani 1 1 d . . .
H5A H 1.0012 0.5093 0.8422 0.043 Uiso 1 1 calc R . .
H5B H 0.8558 0.4087 0.8425 0.043 Uiso 1 1 calc R . .
C6 C 0.8911(3) 0.6082(3) 0.9302(2) 0.0331(6) Uani 1 1 d . . .
H6A H 0.9417 0.5875 0.9818 0.040 Uiso 1 1 calc R . .
H6B H 0.9390 0.7026 0.9333 0.040 Uiso 1 1 calc R . .
C7 C 0.6780(4) 0.4788(4) 0.9552(2) 0.0482(9) Uani 1 1 d . . .
H7A H 0.6855 0.3952 0.9103 0.072 Uiso 1 1 calc R . .
H7B H 0.5770 0.4752 0.9555 0.072 Uiso 1 1 calc R . .
H7C H 0.7310 0.4836 1.0138 0.072 Uiso 1 1 calc R . .
C8 C 0.7335(4) 0.7280(4) 1.0056(2) 0.0414(8) Uani 1 1 d . . .
H8A H 0.6335 0.7253 1.0087 0.062 Uiso 1 1 calc R . .
H8B H 0.7736 0.8118 0.9929 0.062 Uiso 1 1 calc R . .
H8C H 0.7893 0.7290 1.0625 0.062 Uiso 1 1 calc R . .
C9 C 0.8781(3) 0.2273(3) 0.6388(2) 0.0286(6) Uani 1 1 d . . .
H9A H 0.9474 0.3174 0.6636 0.043 Uiso 1 1 calc R . .
H9B H 0.9189 0.1601 0.6005 0.043 Uiso 1 1 calc R . .
H9C H 0.8561 0.1945 0.6873 0.043 Uiso 1 1 calc R . .
C10 C 0.7417(3) 0.2426(3) 0.58479(18) 0.0220(5) Uani 1 1 d . . .
C11 C 0.6748(3) 0.1427(3) 0.50304(18) 0.0245(5) Uani 1 1 d . . .
H11 H 0.7197 0.0685 0.4839 0.029 Uiso 1 1 calc R . .
C12 C 0.5465(3) 0.1404(3) 0.44536(17) 0.0216(5) Uani 1 1 d . . .
C13 C 0.4920(3) 0.0213(3) 0.35962(18) 0.0271(6) Uani 1 1 d . . .
H13A H 0.3872 0.0026 0.3419 0.041 Uiso 1 1 calc R . .
H13B H 0.5203 -0.0615 0.3678 0.041 Uiso 1 1 calc R . .
H13C H 0.5330 0.0452 0.3133 0.041 Uiso 1 1 calc R . .
C14 C 0.4168(3) 0.3255(3) 0.71045(18) 0.0226(5) Uani 1 1 d . . .
C15 C 0.3006(3) 0.2396(3) 0.7403(2) 0.0296(6) Uani 1 1 d . . .
C16 C 0.7864(3) 0.8931(3) 0.80226(19) 0.0269(6) Uani 1 1 d . . .
C17 C 0.8467(5) 1.0468(4) 0.8593(2) 0.0467(9) Uani 1 1 d . . .
C18 C 0.3903(3) 0.7344(3) 0.80769(19) 0.0266(6) Uani 1 1 d . A .
C19 C 0.3025(4) 0.8118(4) 0.8674(2) 0.0404(8) Uani 1 1 d . . .
Co1 Co 0.63796(4) 0.60414(4) 0.80321(2) 0.02148(9) Uani 1 1 d . A .
Co2 Co 0.52116(3) 0.41123(3) 0.56774(2) 0.01666(9) Uani 1 1 d . . .
Cu1 Cu 0.71188(3) 0.69807(3) 0.62255(2) 0.01828(9) Uani 1 1 d . . .
F1 F 0.2130(2) 0.1337(2) 0.67251(13) 0.0453(5) Uani 1 1 d . . .
F2 F 0.3566(2) 0.1875(2) 0.80092(13) 0.0403(4) Uani 1 1 d . . .
F3 F 0.2179(2) 0.3205(2) 0.77595(14) 0.0454(5) Uani 1 1 d . . .
F4 F 0.8917(3) 1.0655(2) 0.94388(14) 0.0704(8) Uani 1 1 d . . .
F5 F 0.7470(5) 1.1175(3) 0.8512(2) 0.1150(15) Uani 1 1 d . . .
F6 F 0.9541(4) 1.1077(3) 0.83233(19) 0.1050(13) Uani 1 1 d . . .
F7 F 0.1830(11) 0.7281(10) 0.8606(10) 0.102(4) Uani 0.66(3) 1 d PU A 1
F8 F 0.3702(13) 0.8710(19) 0.9491(6) 0.103(5) Uani 0.66(3) 1 d PU A 1
F9 F 0.2570(10) 0.9086(11) 0.8407(5) 0.063(2) Uani 0.66(3) 1 d PU A 1
F9B F 0.1672(14) 0.749(3) 0.8440(10) 0.099(8) Uani 0.34(3) 1 d PU A 2
F7B F 0.333(3) 0.803(3) 0.9479(12) 0.090(7) Uani 0.34(3) 1 d PU A 2
F8B F 0.317(4) 0.940(2) 0.871(3) 0.114(10) Uani 0.34(3) 1 d PU A 2
N1 N 0.8971(2) 0.7367(2) 0.58230(16) 0.0235(5) Uani 1 1 d . . .
N2 N 0.7396(3) 0.6034(3) 0.93397(16) 0.0322(5) Uani 1 1 d . . .
O1 O 0.64667(17) 0.53925(18) 0.51311(11) 0.0176(3) Uani 1 1 d . . .
O2 O 0.8229(2) 0.5392(2) 0.77343(13) 0.0255(4) Uani 1 1 d D . .
H2 H 0.794(4) 0.476(3) 0.7257(16) 0.038 Uiso 1 1 d D . .
O3 O 0.69825(19) 0.35057(19) 0.62064(12) 0.0220(4) Uani 1 1 d . . .
O4 O 0.47519(19) 0.23360(18) 0.45997(12) 0.0207(4) Uani 1 1 d . . .
O5 O 0.38846(19) 0.31250(19) 0.62966(12) 0.0231(4) Uani 1 1 d . . .
O6 O 0.5213(2) 0.3988(2) 0.77110(13) 0.0287(4) Uani 1 1 d . . .
O7 O 0.7804(2) 0.8714(2) 0.72123(13) 0.0260(4) Uani 1 1 d . . .
O8 O 0.7517(2) 0.8128(2) 0.84216(13) 0.0337(5) Uani 1 1 d . . .
O9 O 0.4691(2) 0.6734(2) 0.84486(14) 0.0347(5) Uani 1 1 d . . .
O10 O 0.3719(2) 0.7393(2) 0.73105(14) 0.0311(4) Uani 1 1 d . . .
O11 O 0.57396(18) 0.60015(18) 0.67132(12) 0.0190(3) Uani 1 1 d D . .
H11B H 0.511(3) 0.644(3) 0.680(2) 0.028 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0159(11) 0.0228(12) 0.0256(12) 0.0073(10) 0.0084(9) 0.0064(9)
C2 0.0155(11) 0.0269(13) 0.0293(13) 0.0107(11) 0.0085(10) 0.0074(10)
C3 0.0206(13) 0.054(2) 0.0344(16) 0.0018(14) -0.0005(12) 0.0154(13)
C4 0.0403(17) 0.0257(15) 0.058(2) 0.0106(15) 0.0266(16) -0.0003(13)
C5 0.0326(15) 0.0387(17) 0.0305(15) 0.0065(13) -0.0049(12) 0.0140(13)
C6 0.0299(14) 0.0373(17) 0.0265(14) 0.0085(12) -0.0037(11) 0.0069(12)
C7 0.054(2) 0.053(2) 0.0328(17) 0.0240(16) -0.0012(15) -0.0061(17)
C8 0.0442(18) 0.053(2) 0.0226(14) 0.0070(14) 0.0046(13) 0.0125(16)
C9 0.0233(13) 0.0298(14) 0.0327(15) 0.0101(12) 0.0022(11) 0.0107(11)
C10 0.0178(11) 0.0246(13) 0.0280(13) 0.0132(11) 0.0067(10) 0.0069(10)
C11 0.0252(13) 0.0231(13) 0.0281(13) 0.0089(11) 0.0071(10) 0.0111(10)
C12 0.0234(12) 0.0207(12) 0.0232(12) 0.0094(10) 0.0085(10) 0.0050(10)
C13 0.0314(14) 0.0215(13) 0.0263(13) 0.0042(11) 0.0051(11) 0.0083(11)
C14 0.0223(12) 0.0204(12) 0.0271(13) 0.0091(10) 0.0081(10) 0.0059(10)
C15 0.0279(14) 0.0332(15) 0.0291(14) 0.0127(12) 0.0098(11) 0.0037(12)
C16 0.0256(13) 0.0217(13) 0.0286(14) 0.0042(11) 0.0014(11) 0.0052(10)
C17 0.072(3) 0.0273(16) 0.0283(16) 0.0043(13) 0.0003(16) -0.0003(16)
C18 0.0224(12) 0.0271(14) 0.0263(13) 0.0019(11) 0.0083(10) 0.0044(10)
C19 0.0346(16) 0.055(2) 0.0352(17) 0.0100(15) 0.0156(14) 0.0194(15)
Co1 0.02119(18) 0.02386(19) 0.01891(17) 0.00696(14) 0.00387(13) 0.00500(14)
Co2 0.01473(16) 0.01689(17) 0.01852(16) 0.00567(13) 0.00422(12) 0.00399(12)
Cu1 0.01506(15) 0.01774(16) 0.02044(16) 0.00446(12) 0.00450(11) 0.00245(11)
F1 0.0396(10) 0.0452(11) 0.0383(10) 0.0107(9) 0.0080(8) -0.0168(9)
F2 0.0430(10) 0.0463(11) 0.0411(10) 0.0287(9) 0.0135(9) 0.0067(9)
F3 0.0379(10) 0.0580(13) 0.0528(12) 0.0225(10) 0.0273(9) 0.0189(9)
F4 0.110(2) 0.0430(13) 0.0311(11) 0.0013(9) -0.0048(12) -0.0117(13)
F5 0.163(4) 0.0501(17) 0.096(2) -0.0133(16) -0.028(2) 0.053(2)
F6 0.147(3) 0.0660(18) 0.0540(16) 0.0021(14) 0.0129(18) -0.058(2)
F7 0.078(6) 0.086(5) 0.176(10) 0.052(6) 0.098(6) 0.020(4)
F8 0.085(5) 0.162(10) 0.034(3) -0.028(4) -0.008(3) 0.082(6)
F9 0.079(4) 0.063(5) 0.060(3) 0.015(3) 0.029(3) 0.047(4)
F9B 0.019(5) 0.20(2) 0.045(6) -0.009(7) 0.006(4) 0.033(8)
F7B 0.132(15) 0.164(17) 0.034(7) 0.048(10) 0.056(9) 0.123(14)
F8B 0.17(2) 0.039(7) 0.17(2) 0.024(11) 0.137(18) 0.043(11)
N1 0.0160(10) 0.0219(11) 0.0311(12) 0.0068(9) 0.0060(9) 0.0026(8)
N2 0.0330(13) 0.0366(14) 0.0265(12) 0.0131(11) 0.0040(10) 0.0052(11)
O1 0.0121(7) 0.0199(8) 0.0205(8) 0.0049(7) 0.0050(6) 0.0048(6)
O2 0.0252(9) 0.0236(10) 0.0238(9) 0.0039(8) 0.0012(8) 0.0067(8)
O3 0.0202(8) 0.0218(9) 0.0233(9) 0.0058(7) 0.0033(7) 0.0083(7)
O4 0.0194(8) 0.0199(9) 0.0225(9) 0.0066(7) 0.0036(7) 0.0059(7)
O5 0.0213(9) 0.0255(9) 0.0235(9) 0.0106(8) 0.0052(7) 0.0033(7)
O6 0.0292(10) 0.0287(10) 0.0251(10) 0.0112(8) 0.0011(8) 0.0000(8)
O7 0.0252(9) 0.0220(9) 0.0252(9) 0.0032(8) 0.0039(8) 0.0008(7)
O8 0.0475(13) 0.0247(10) 0.0233(10) 0.0051(8) 0.0033(9) 0.0040(9)
O9 0.0331(11) 0.0491(13) 0.0295(11) 0.0161(10) 0.0127(9) 0.0181(10)
O10 0.0300(10) 0.0386(12) 0.0279(10) 0.0102(9) 0.0085(8) 0.0161(9)
O11 0.0169(8) 0.0203(9) 0.0215(9) 0.0077(7) 0.0066(7) 0.0052(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.436(3) . ?
C1 C2 1.508(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.493(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.477(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.480(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O2 1.441(3) . ?
C5 C6 1.509(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.481(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.483(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.484(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.516(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O3 1.281(3) . ?
C10 C11 1.388(4) . ?
C11 C12 1.415(4) . ?
C11 H11 0.9500 . ?
C12 O4 1.274(3) . ?
C12 C13 1.505(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O6 1.238(3) . ?
C14 O5 1.250(3) . ?
C14 C15 1.548(4) . ?
C15 F2 1.329(3) . ?
C15 F1 1.339(3) . ?
C15 F3 1.342(4) . ?
C16 O8 1.228(3) . ?
C16 O7 1.254(3) . ?
C16 C17 1.541(4) . ?
C17 F4 1.307(4) . ?
C17 F5 1.322(5) . ?
C17 F6 1.332(5) . ?
C18 O10 1.238(3) . ?
C18 O9 1.252(3) . ?
C18 C19 1.545(4) . ?
C19 F8 1.284(9) . ?
C19 F8B 1.287(19) . ?
C19 F7 1.293(8) . ?
C19 F9B 1.301(15) . ?
C19 F9 1.311(10) . ?
C19 F7B 1.314(14) . ?
Co1 O9 2.047(2) . ?
Co1 O6 2.099(2) . ?
Co1 O11 2.1011(18) . ?
Co1 O8 2.107(2) . ?
Co1 O2 2.113(2) . ?
Co1 N2 2.175(2) . ?
Co2 O4 2.0562(18) . ?
Co2 O3 2.0645(18) . ?
Co2 O5 2.0740(18) . ?
Co2 O11 2.0907(18) . ?
Co2 O1 2.1259(17) . ?
Co2 O1 2.1366(17) 2_666 ?
Co2 Cu1 3.0108(5) . ?
Cu1 O7 1.9460(19) . ?
Cu1 O11 1.9529(17) . ?
Cu1 O1 1.9548(18) . ?
Cu1 N1 2.038(2) . ?
Cu1 O4 2.3936(18) 2_666 ?
O1 Co2 2.1366(17) 2_666 ?
O2 H2 0.820(18) . ?
O4 Cu1 2.3936(18) 2_666 ?
O11 H11B 0.827(18) . ?

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 C1 C2 108.3(2) . . ?
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 109.8(2) . . ?
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 106.5(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 110.6(2) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
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 125.6(2) . . ?
O3 C10 C9 115.0(2) . . ?
C11 C10 C9 119.4(2) . . ?
C10 C11 C12 126.5(2) . . ?
C10 C11 H11 116.8 . . ?
C12 C11 H11 116.8 . . ?
O4 C12 C11 124.7(2) . . ?
O4 C12 C13 117.6(2) . . ?
C11 C12 C13 117.8(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 130.5(2) . . ?
O6 C14 C15 114.6(2) . . ?
O5 C14 C15 114.9(2) . . ?
F2 C15 F1 107.6(2) . . ?
F2 C15 F3 107.6(2) . . ?
F1 C15 F3 106.7(2) . . ?
F2 C15 C14 112.4(2) . . ?
F1 C15 C14 112.6(2) . . ?
F3 C15 C14 109.7(2) . . ?
O8 C16 O7 130.6(3) . . ?
O8 C16 C17 116.1(3) . . ?
O7 C16 C17 113.3(3) . . ?
F4 C17 F5 107.6(4) . . ?
F4 C17 F6 108.0(3) . . ?
F5 C17 F6 105.1(4) . . ?
F4 C17 C16 113.6(3) . . ?
F5 C17 C16 110.1(3) . . ?
F6 C17 C16 112.1(3) . . ?
O10 C18 O9 129.6(3) . . ?
O10 C18 C19 116.6(3) . . ?
O9 C18 C19 113.8(3) . . ?
F8 C19 F7 111.0(8) . . ?
F8B C19 F9B 110.3(16) . . ?
F8 C19 F9 106.1(7) . . ?
F7 C19 F9 101.6(6) . . ?
F8B C19 F7B 110.2(13) . . ?
F9B C19 F7B 98.7(13) . . ?
F8 C19 C18 114.3(5) . . ?
F8B C19 C18 112.9(9) . . ?
F7 C19 C18 109.7(5) . . ?
F9B C19 C18 112.2(9) . . ?
F9 C19 C18 113.4(5) . . ?
F7B C19 C18 111.7(8) . . ?
O9 Co1 O6 89.50(9) . . ?
O9 Co1 O11 96.31(8) . . ?
O6 Co1 O11 91.46(7) . . ?
O9 Co1 O8 88.30(9) . . ?
O6 Co1 O8 176.84(8) . . ?
O11 Co1 O8 91.04(7) . . ?
O9 Co1 O2 174.40(8) . . ?
O6 Co1 O2 92.18(8) . . ?
O11 Co1 O2 88.99(7) . . ?
O8 Co1 O2 89.80(8) . . ?
O9 Co1 N2 93.50(9) . . ?
O6 Co1 N2 90.71(9) . . ?
O11 Co1 N2 169.97(9) . . ?
O8 Co1 N2 87.16(9) . . ?
O2 Co1 N2 81.15(9) . . ?
O4 Co2 O3 88.46(7) . . ?
O4 Co2 O5 91.03(7) . . ?
O3 Co2 O5 93.35(7) . . ?
O4 Co2 O11 175.64(7) . . ?
O3 Co2 O11 92.50(7) . . ?
O5 Co2 O11 93.16(7) . . ?
O4 Co2 O1 95.94(7) . . ?
O3 Co2 O1 91.76(7) . . ?
O5 Co2 O1 171.47(7) . . ?
O11 Co2 O1 79.79(7) . . ?
O4 Co2 O1 82.65(7) . 2_666 ?
O3 Co2 O1 167.52(7) . 2_666 ?
O5 Co2 O1 95.55(7) . 2_666 ?
O11 Co2 O1 95.73(7) . 2_666 ?
O1 Co2 O1 80.52(7) . 2_666 ?
O4 Co2 Cu1 135.73(5) . . ?
O3 Co2 Cu1 87.11(5) . . ?
O5 Co2 Cu1 133.19(6) . . ?
O11 Co2 Cu1 40.15(5) . . ?
O1 Co2 Cu1 40.30(5) . . ?
O1 Co2 Cu1 93.14(5) 2_666 . ?
O7 Cu1 O11 98.82(8) . . ?
O7 Cu1 O1 172.27(8) . . ?
O11 Cu1 O1 87.59(7) . . ?
O7 Cu1 N1 89.94(9) . . ?
O11 Cu1 N1 155.39(8) . . ?
O1 Cu1 N1 85.88(8) . . ?
O7 Cu1 O4 97.08(7) . 2_666 ?
O11 Cu1 O4 90.99(7) . 2_666 ?
O1 Cu1 O4 78.40(7) . 2_666 ?
N1 Cu1 O4 110.82(8) . 2_666 ?
O7 Cu1 Co2 142.23(6) . . ?
O11 Cu1 Co2 43.66(5) . . ?
O1 Cu1 Co2 44.70(5) . . ?
N1 Cu1 Co2 122.50(7) . . ?
O4 Cu1 Co2 89.19(4) 2_666 . ?
C3 N1 C4 109.7(3) . . ?
C3 N1 C2 111.3(2) . . ?
C4 N1 C2 109.1(2) . . ?
C3 N1 Cu1 106.95(19) . . ?
C4 N1 Cu1 113.27(18) . . ?
C2 N1 Cu1 106.46(15) . . ?
C6 N2 C7 110.3(3) . . ?
C6 N2 C8 109.0(3) . . ?
C7 N2 C8 108.0(3) . . ?
C6 N2 Co1 103.63(17) . . ?
C7 N2 Co1 113.81(19) . . ?
C8 N2 Co1 111.98(19) . . ?
C1 O1 Cu1 109.52(14) . . ?
C1 O1 Co2 122.56(14) . . ?
Cu1 O1 Co2 95.00(7) . . ?
C1 O1 Co2 121.02(15) . 2_666 ?
Cu1 O1 Co2 105.27(8) . 2_666 ?
Co2 O1 Co2 99.48(7) . 2_666 ?
C5 O2 Co1 111.22(18) . . ?
C5 O2 H2 116(3) . . ?
Co1 O2 H2 105(3) . . ?
C10 O3 Co2 126.99(17) . . ?
C12 O4 Co2 127.79(17) . . ?
C12 O4 Cu1 137.52(17) . 2_666 ?
Co2 O4 Cu1 93.67(7) . 2_666 ?
C14 O5 Co2 124.87(17) . . ?
C14 O6 Co1 132.65(18) . . ?
C16 O7 Cu1 129.33(18) . . ?
C16 O8 Co1 134.53(19) . . ?
C18 O9 Co1 125.81(18) . . ?
Cu1 O11 Co2 96.19(8) . . ?
Cu1 O11 Co1 118.29(9) . . ?
Co2 O11 Co1 119.71(8) . . ?
Cu1 O11 H11B 109(2) . . ?
Co2 O11 H11B 119(2) . . ?
Co1 O11 H11B 95(2) . . ?

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
O1 C1 C2 N1 49.3(3) . . . . ?
O2 C5 C6 N2 58.5(3) . . . . ?
O3 C10 C11 C12 -1.1(4) . . . . ?
C9 C10 C11 C12 178.9(3) . . . . ?
C10 C11 C12 O4 1.9(4) . . . . ?
C10 C11 C12 C13 -179.7(3) . . . . ?
O6 C14 C15 F2 -39.7(3) . . . . ?
O5 C14 C15 F2 142.0(3) . . . . ?
O6 C14 C15 F1 -161.4(3) . . . . ?
O5 C14 C15 F1 20.3(4) . . . . ?
O6 C14 C15 F3 79.9(3) . . . . ?
O5 C14 C15 F3 -98.3(3) . . . . ?
O8 C16 C17 F4 19.0(5) . . . . ?
O7 C16 C17 F4 -161.4(3) . . . . ?
O8 C16 C17 F5 -101.8(4) . . . . ?
O7 C16 C17 F5 77.8(4) . . . . ?
O8 C16 C17 F6 141.7(3) . . . . ?
O7 C16 C17 F6 -38.8(4) . . . . ?
O10 C18 C19 F8 -143.1(11) . . . . ?
O9 C18 C19 F8 37.9(11) . . . . ?
O10 C18 C19 F8B -53(2) . . . . ?
O9 C18 C19 F8B 128(2) . . . . ?
O10 C18 C19 F7 91.5(8) . . . . ?
O9 C18 C19 F7 -87.5(8) . . . . ?
O10 C18 C19 F9B 71.9(13) . . . . ?
O9 C18 C19 F9B -107.0(13) . . . . ?
O10 C18 C19 F9 -21.3(6) . . . . ?
O9 C18 C19 F9 159.7(6) . . . . ?
O10 C18 C19 F7B -178.3(17) . . . . ?
O9 C18 C19 F7B 2.8(17) . . . . ?
O4 Co2 Cu1 O7 -173.88(11) . . . . ?
O3 Co2 Cu1 O7 -89.06(11) . . . . ?
O5 Co2 Cu1 O7 2.82(12) . . . . ?
O11 Co2 Cu1 O7 8.26(12) . . . . ?
O1 Co2 Cu1 O7 174.79(12) . . . . ?
O1 Co2 Cu1 O7 103.44(11) 2_666 . . . ?
O4 Co2 Cu1 O11 177.86(10) . . . . ?
O3 Co2 Cu1 O11 -97.32(9) . . . . ?
O5 Co2 Cu1 O11 -5.44(10) . . . . ?
O1 Co2 Cu1 O11 166.53(10) . . . . ?
O1 Co2 Cu1 O11 95.17(9) 2_666 . . . ?
O4 Co2 Cu1 O1 11.33(10) . . . . ?
O3 Co2 Cu1 O1 96.15(9) . . . . ?
O5 Co2 Cu1 O1 -171.97(10) . . . . ?
O11 Co2 Cu1 O1 -166.53(10) . . . . ?
O1 Co2 Cu1 O1 -71.36(9) 2_666 . . . ?
O4 Co2 Cu1 N1 -28.78(11) . . . . ?
O3 Co2 Cu1 N1 56.04(9) . . . . ?
O5 Co2 Cu1 N1 147.92(11) . . . . ?
O11 Co2 Cu1 N1 153.36(11) . . . . ?
O1 Co2 Cu1 N1 -40.11(10) . . . . ?
O1 Co2 Cu1 N1 -111.46(9) 2_666 . . . ?
O4 Co2 Cu1 O4 85.58(9) . . . 2_666 ?
O3 Co2 Cu1 O4 170.39(7) . . . 2_666 ?
O5 Co2 Cu1 O4 -97.73(8) . . . 2_666 ?
O11 Co2 Cu1 O4 -92.29(9) . . . 2_666 ?
O1 Co2 Cu1 O4 74.25(8) . . . 2_666 ?
O1 Co2 Cu1 O4 2.89(6) 2_666 . . 2_666 ?
C1 C2 N1 C3 84.8(3) . . . . ?
C1 C2 N1 C4 -154.0(2) . . . . ?
C1 C2 N1 Cu1 -31.4(2) . . . . ?
O7 Cu1 N1 C3 74.39(19) . . . . ?
O11 Cu1 N1 C3 -37.1(3) . . . . ?
O1 Cu1 N1 C3 -112.11(19) . . . . ?
O4 Cu1 N1 C3 171.95(17) 2_666 . . . ?
Co2 Cu1 N1 C3 -85.09(19) . . . . ?
O7 Cu1 N1 C4 -46.6(2) . . . . ?
O11 Cu1 N1 C4 -158.1(2) . . . . ?
O1 Cu1 N1 C4 126.9(2) . . . . ?
O4 Cu1 N1 C4 51.0(2) 2_666 . . . ?
Co2 Cu1 N1 C4 153.91(19) . . . . ?
O7 Cu1 N1 C2 -166.50(16) . . . . ?
O11 Cu1 N1 C2 82.0(3) . . . . ?
O1 Cu1 N1 C2 6.99(16) . . . . ?
O4 Cu1 N1 C2 -68.94(17) 2_666 . . . ?
Co2 Cu1 N1 C2 34.01(18) . . . . ?
C5 C6 N2 C7 75.3(3) . . . . ?
C5 C6 N2 C8 -166.2(3) . . . . ?
C5 C6 N2 Co1 -46.8(3) . . . . ?
O9 Co1 N2 C6 -159.09(19) . . . . ?
O6 Co1 N2 C6 111.37(19) . . . . ?
O11 Co1 N2 C6 8.9(6) . . . . ?
O8 Co1 N2 C6 -70.96(19) . . . . ?
O2 Co1 N2 C6 19.28(18) . . . . ?
O9 Co1 N2 C7 81.1(3) . . . . ?
O6 Co1 N2 C7 -8.4(2) . . . . ?
O11 Co1 N2 C7 -110.9(5) . . . . ?
O8 Co1 N2 C7 169.3(3) . . . . ?
O2 Co1 N2 C7 -100.5(2) . . . . ?
O9 Co1 N2 C8 -41.8(2) . . . . ?
O6 Co1 N2 C8 -131.3(2) . . . . ?
O11 Co1 N2 C8 126.2(5) . . . . ?
O8 Co1 N2 C8 46.4(2) . . . . ?
O2 Co1 N2 C8 136.6(2) . . . . ?
C2 C1 O1 Cu1 -42.2(2) . . . . ?
C2 C1 O1 Co2 -151.87(16) . . . . ?
C2 C1 O1 Co2 80.4(2) . . . 2_666 ?
O11 Cu1 O1 C1 -136.43(15) . . . . ?
N1 Cu1 O1 C1 19.83(15) . . . . ?
O4 Cu1 O1 C1 132.07(15) 2_666 . . . ?
Co2 Cu1 O1 C1 -127.17(17) . . . . ?
O11 Cu1 O1 Co2 -9.26(7) . . . . ?
N1 Cu1 O1 Co2 147.00(8) . . . . ?
O4 Cu1 O1 Co2 -100.77(7) 2_666 . . . ?
O11 Cu1 O1 Co2 92.00(8) . . . 2_666 ?
N1 Cu1 O1 Co2 -111.74(9) . . . 2_666 ?
O4 Cu1 O1 Co2 0.49(6) 2_666 . . 2_666 ?
Co2 Cu1 O1 Co2 101.26(8) . . . 2_666 ?
O4 Co2 O1 C1 -55.09(18) . . . . ?
O3 Co2 O1 C1 33.55(18) . . . . ?
O11 Co2 O1 C1 125.77(18) . . . . ?
O1 Co2 O1 C1 -136.6(2) 2_666 . . . ?
Cu1 Co2 O1 C1 116.99(19) . . . . ?
O4 Co2 O1 Cu1 -172.08(7) . . . . ?
O3 Co2 O1 Cu1 -83.44(7) . . . . ?
O11 Co2 O1 Cu1 8.78(7) . . . . ?
O1 Co2 O1 Cu1 106.42(9) 2_666 . . . ?
O4 Co2 O1 Co2 81.50(7) . . . 2_666 ?
O3 Co2 O1 Co2 170.14(7) . . . 2_666 ?
O11 Co2 O1 Co2 -97.64(7) . . . 2_666 ?
O1 Co2 O1 Co2 0.0 2_666 . . 2_666 ?
Cu1 Co2 O1 Co2 -106.42(9) . . . 2_666 ?
C6 C5 O2 Co1 -38.2(3) . . . . ?
O6 Co1 O2 C5 -79.57(19) . . . . ?
O11 Co1 O2 C5 -171.00(19) . . . . ?
O8 Co1 O2 C5 97.96(19) . . . . ?
N2 Co1 O2 C5 10.80(19) . . . . ?
C11 C10 O3 Co2 -1.5(4) . . . . ?
C9 C10 O3 Co2 178.44(17) . . . . ?
O4 Co2 O3 C10 2.4(2) . . . . ?
O5 Co2 O3 C10 93.3(2) . . . . ?
O11 Co2 O3 C10 -173.4(2) . . . . ?
O1 Co2 O3 C10 -93.5(2) . . . . ?
O1 Co2 O3 C10 -42.1(4) 2_666 . . . ?
Cu1 Co2 O3 C10 -133.5(2) . . . . ?
C11 C12 O4 Co2 0.1(4) . . . . ?
C13 C12 O4 Co2 -178.38(17) . . . . ?
C11 C12 O4 Cu1 165.17(18) . . . 2_666 ?
C13 C12 O4 Cu1 -13.3(4) . . . 2_666 ?
O3 Co2 O4 C12 -1.7(2) . . . . ?
O5 Co2 O4 C12 -95.0(2) . . . . ?
O1 Co2 O4 C12 89.9(2) . . . . ?
O1 Co2 O4 C12 169.5(2) 2_666 . . . ?
Cu1 Co2 O4 C12 82.6(2) . . . . ?
O3 Co2 O4 Cu1 -171.67(7) . . . 2_666 ?
O5 Co2 O4 Cu1 95.01(7) . . . 2_666 ?
O1 Co2 O4 Cu1 -80.06(7) . . . 2_666 ?
O1 Co2 O4 Cu1 -0.45(6) 2_666 . . 2_666 ?
Cu1 Co2 O4 Cu1 -87.40(7) . . . 2_666 ?
O6 C14 O5 Co2 2.6(4) . . . . ?
C15 C14 O5 Co2 -179.45(17) . . . . ?
O4 Co2 O5 C14 138.8(2) . . . . ?
O3 Co2 O5 C14 50.3(2) . . . . ?
O11 Co2 O5 C14 -42.4(2) . . . . ?
O1 Co2 O5 C14 -138.5(2) 2_666 . . . ?
Cu1 Co2 O5 C14 -38.9(2) . . . . ?
O5 C14 O6 Co1 41.5(4) . . . . ?
C15 C14 O6 Co1 -136.5(2) . . . . ?
O9 Co1 O6 C14 72.8(3) . . . . ?
O11 Co1 O6 C14 -23.5(3) . . . . ?
O2 Co1 O6 C14 -112.5(3) . . . . ?
N2 Co1 O6 C14 166.3(3) . . . . ?
O8 C16 O7 Cu1 0.1(5) . . . . ?
C17 C16 O7 Cu1 -179.4(2) . . . . ?
O11 Cu1 O7 C16 27.7(3) . . . . ?
N1 Cu1 O7 C16 -129.2(2) . . . . ?
O4 Cu1 O7 C16 119.8(2) 2_666 . . . ?
Co2 Cu1 O7 C16 21.9(3) . . . . ?
O7 C16 O8 Co1 -10.4(5) . . . . ?
C17 C16 O8 Co1 169.1(2) . . . . ?
O9 Co1 O8 C16 -106.6(3) . . . . ?
O11 Co1 O8 C16 -10.3(3) . . . . ?
O2 Co1 O8 C16 78.7(3) . . . . ?
N2 Co1 O8 C16 159.9(3) . . . . ?
O10 C18 O9 Co1 18.3(5) . . . . ?
C19 C18 O9 Co1 -162.9(2) . . . . ?
O6 Co1 O9 C18 -111.6(2) . . . . ?
O11 Co1 O9 C18 -20.2(3) . . . . ?
O8 Co1 O9 C18 70.7(3) . . . . ?
N2 Co1 O9 C18 157.7(2) . . . . ?
O7 Cu1 O11 Co2 -174.89(7) . . . . ?
O1 Cu1 O11 Co2 9.44(7) . . . . ?
N1 Cu1 O11 Co2 -65.2(2) . . . . ?
O4 Cu1 O11 Co2 87.79(7) 2_666 . . . ?
O7 Cu1 O11 Co1 -46.25(11) . . . . ?
O1 Cu1 O11 Co1 138.08(10) . . . . ?
N1 Cu1 O11 Co1 63.4(2) . . . . ?
O4 Cu1 O11 Co1 -143.57(9) 2_666 . . . ?
Co2 Cu1 O11 Co1 128.64(13) . . . . ?
O3 Co2 O11 Cu1 82.54(8) . . . . ?
O5 Co2 O11 Cu1 176.03(7) . . . . ?
O1 Co2 O11 Cu1 -8.80(7) . . . . ?
O1 Co2 O11 Cu1 -88.07(7) 2_666 . . . ?
O3 Co2 O11 Co1 -45.10(10) . . . . ?
O5 Co2 O11 Co1 48.39(10) . . . . ?
O1 Co2 O11 Co1 -136.44(10) . . . . ?
O1 Co2 O11 Co1 144.30(9) 2_666 . . . ?
Cu1 Co2 O11 Co1 -127.64(13) . . . . ?
O9 Co1 O11 Cu1 127.03(11) . . . . ?
O6 Co1 O11 Cu1 -143.32(10) . . . . ?
O8 Co1 O11 Cu1 38.62(11) . . . . ?
O2 Co1 O11 Cu1 -51.17(10) . . . . ?
N2 Co1 O11 Cu1 -40.9(5) . . . . ?
O9 Co1 O11 Co2 -116.36(10) . . . . ?
O6 Co1 O11 Co2 -26.71(10) . . . . ?
O8 Co1 O11 Co2 155.23(10) . . . . ?
O2 Co1 O11 Co2 65.45(10) . . . . ?
N2 Co1 O11 Co2 75.7(5) . . . . ?

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
_geom_hbond_site_symmetry_A
O2 H2 O3 0.820(18) 1.79(2) 2.601(3) 168(4) .
O11 H11B O10 0.827(18) 1.97(2) 2.779(3) 165(3) .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.116