# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Muhammad Mazhar'
_publ_contact_author_email       MAZHAR42PK@YAHOO.COM

_publ_section_title              
;
Aerosol Assisted Chemical Vapour Deposition
of Cu-ZnO Composite from Single Source Precursors
;
loop_
_publ_author_name
'Muhammad Mazhar'
'Mazhar Hamid'
'Madeleine Helliwell'
'Mohammad Malik'
'Paul O'
Brien'
'James Raftery'
;
M.Shahid
;

# Attachment 'Complex__2_-s2725m.cif'

data_s2725m
_database_code_depnum_ccdc_archive 'CCDC 662553'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40 Cu3 F12 N4 O12 Zn'
_chemical_formula_weight         1060.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9527(14)
_cell_length_b                   20.757(2)
_cell_length_c                   14.0478(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.623(2)
_cell_angle_gamma                90.00
_cell_volume                     3936.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5088
_cell_measurement_theta_min      2.466
_cell_measurement_theta_max      28.1935

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2132
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_T_max  0.6065
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33326
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.30
_reflns_number_total             9308
_reflns_number_gt                7576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0206P)^2^+12.6168P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9308
_refine_ls_number_parameters     534
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.035
_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 0.99260(19) 1.08348(12) 0.22070(19) 0.0209(6) Uani 1 1 d . A .
C2 C 1.0646(2) 1.13821(13) 0.2135(2) 0.0240(7) Uani 1 1 d . . .
C3 C 0.6786(2) 0.96677(15) -0.08743(19) 0.0254(7) Uani 1 1 d . . .
C4 C 0.6453(2) 0.96399(16) -0.2013(2) 0.0294(8) Uani 1 1 d . . .
C5 C 0.5383(2) 0.86292(14) 0.2397(2) 0.0267(7) Uani 1 1 d . . .
C6 C 0.4525(2) 0.82454(17) 0.2630(2) 0.0397(9) Uani 1 1 d . . .
C7 C 1.0675(2) 0.82329(14) 0.2231(2) 0.0329(8) Uani 1 1 d . . .
H7A H 1.1101 0.8075 0.1823 0.049 Uiso 1 1 calc R . .
H7B H 1.0050 0.7993 0.2071 0.049 Uiso 1 1 calc R . .
H7C H 1.1009 0.8172 0.2927 0.049 Uiso 1 1 calc R . .
C8 C 1.1400(2) 0.92651(17) 0.2324(3) 0.0459(9) Uani 1 1 d . . .
H8A H 1.1853 0.9103 0.1948 0.069 Uiso 1 1 calc R . .
H8B H 1.1695 0.9200 0.3028 0.069 Uiso 1 1 calc R . .
H8C H 1.1282 0.9726 0.2192 0.069 Uiso 1 1 calc R . .
C9 C 1.0012(2) 0.89629(17) 0.0937(2) 0.0378(9) Uani 1 1 d . . .
H9A H 1.0540 0.8989 0.0582 0.045 Uiso 1 1 calc R . .
H9B H 0.9612 0.8572 0.0710 0.045 Uiso 1 1 calc R . .
C10 C 0.9381(2) 0.95340(17) 0.07233(19) 0.0321(8) Uani 1 1 d . . .
H10A H 0.9797 0.9927 0.0826 0.038 Uiso 1 1 calc R . .
H10B H 0.8993 0.9525 0.0028 0.038 Uiso 1 1 calc R . .
C11 C 0.7519(2) 1.16117(14) 0.2131(2) 0.0351(9) Uani 1 1 d . A .
H11A H 0.7020 1.1946 0.2120 0.053 Uiso 1 1 calc R . .
H11B H 0.8101 1.1805 0.1973 0.053 Uiso 1 1 calc R . .
H11C H 0.7713 1.1417 0.2787 0.053 Uiso 1 1 calc R . .
C12 C 0.6914(2) 1.14142(15) 0.0402(2) 0.0334(8) Uani 1 1 d . A .
H12A H 0.6610 1.1098 -0.0102 0.050 Uiso 1 1 calc R . .
H12B H 0.7544 1.1561 0.0288 0.050 Uiso 1 1 calc R . .
H12C H 0.6468 1.1783 0.0368 0.050 Uiso 1 1 calc R . .
C13 C 0.61698(19) 1.08545(13) 0.1570(2) 0.0237(7) Uani 1 1 d . A .
H13A H 0.5614 1.1147 0.1277 0.028 Uiso 1 1 calc R . .
H13B H 0.6229 1.0827 0.2286 0.028 Uiso 1 1 calc R . .
C14 C 0.59657(19) 1.01873(13) 0.1109(2) 0.0216(7) Uani 1 1 d . . .
H14A H 0.5399 0.9986 0.1300 0.026 Uiso 1 1 calc R . .
H14B H 0.5804 1.0220 0.0383 0.026 Uiso 1 1 calc R . .
C15 C 0.9653(2) 0.85218(13) 0.43853(18) 0.0240(7) Uani 1 1 d . . .
C16 C 1.0356(2) 0.81018(14) 0.5166(2) 0.0302(8) Uani 1 1 d . . .
C21 C 0.7395(2) 0.93491(16) 0.5232(2) 0.0321(8) Uani 1 1 d . . .
H21A H 0.8089 0.9218 0.5346 0.048 Uiso 1 1 calc R . .
H21B H 0.6973 0.8965 0.5152 0.048 Uiso 1 1 calc R . .
H21C H 0.7309 0.9601 0.5794 0.048 Uiso 1 1 calc R . .
C22 C 0.6102(2) 0.99964(17) 0.4217(2) 0.0331(8) Uani 1 1 d . . .
H22A H 0.6093 1.0280 0.4773 0.050 Uiso 1 1 calc R . .
H22B H 0.5648 0.9635 0.4207 0.050 Uiso 1 1 calc R . .
H22C H 0.5892 1.0239 0.3602 0.050 Uiso 1 1 calc R . .
C23 C 0.78088(19) 1.02929(13) 0.43789(19) 0.0227(7) Uani 1 1 d . . .
H23A H 0.7984 1.0472 0.5054 0.027 Uiso 1 1 calc R . .
H23B H 0.7492 1.0638 0.3921 0.027 Uiso 1 1 calc R . .
C24 C 0.87298(19) 1.00638(13) 0.41124(17) 0.0200(6) Uani 1 1 d . . .
H24A H 0.9157 1.0435 0.4055 0.024 Uiso 1 1 calc R . .
H24B H 0.9108 0.9771 0.4628 0.024 Uiso 1 1 calc R . .
Cu1 Cu 0.94245(2) 0.929475(15) 0.26693(2) 0.01782(7) Uani 0.75 1 d P . .
Cu2 Cu 0.79869(2) 1.032024(15) 0.14364(2) 0.02099(8) Uani 0.75 1 d P A .
Cu3 Cu 0.69349(2) 0.895863(15) 0.09058(2) 0.01996(8) Uani 0.75 1 d P . .
Cu4 Cu 0.72970(2) 0.919612(16) 0.31712(2) 0.02021(8) Uani 0.75 1 d P . .
Zn1 Zn 0.94245(2) 0.929475(15) 0.26693(2) 0.01782(7) Uani 0.25 1 d P . .
Zn2 Zn 0.79869(2) 1.032024(15) 0.14364(2) 0.02099(8) Uani 0.25 1 d P A .
Zn3 Zn 0.69349(2) 0.895863(15) 0.09058(2) 0.01996(8) Uani 0.25 1 d P . .
Zn4 Zn 0.72970(2) 0.919612(16) 0.31712(2) 0.02021(8) Uani 0.25 1 d P A .
F1 F 1.14082(13) 1.14151(9) 0.29288(12) 0.0368(5) Uani 1 1 d . . .
F2 F 1.02133(13) 1.19592(8) 0.20304(13) 0.0365(5) Uani 1 1 d . . .
F3 F 1.10219(13) 1.12991(10) 0.13628(13) 0.0390(5) Uani 1 1 d . . .
F4 F 0.57270(14) 0.92325(11) -0.23691(12) 0.0492(6) Uani 1 1 d . . .
F5 F 0.61374(17) 1.02177(11) -0.23923(14) 0.0552(7) Uani 1 1 d . . .
F6 F 0.72090(13) 0.94854(11) -0.23792(13) 0.0455(6) Uani 1 1 d . . .
F7 F 0.43100(15) 0.84188(13) 0.34570(15) 0.0627(7) Uani 1 1 d . . .
F8 F 0.47591(16) 0.76155(10) 0.27204(18) 0.0650(7) Uani 1 1 d . . .
F9 F 0.36853(14) 0.82932(11) 0.19223(14) 0.0548(6) Uani 1 1 d . . .
F10 F 1.13097(16) 0.81848(12) 0.52057(17) 0.0718(7) Uani 1 1 d . . .
F11 F 1.0163(2) 0.74892(9) 0.50096(16) 0.0698(8) Uani 1 1 d . . .
F12 F 1.02816(18) 0.82345(11) 0.60646(13) 0.0594(7) Uani 1 1 d . . .
N1 N 1.04717(17) 0.89203(11) 0.20358(16) 0.0244(6) Uani 1 1 d . A .
N2 N 0.70995(16) 1.11101(10) 0.13947(16) 0.0225(6) Uani 1 1 d . . .
N4 N 0.71112(16) 0.97497(12) 0.43224(15) 0.0231(6) Uani 1 1 d . A .
O1 O 1.02062(14) 1.04182(9) 0.28201(13) 0.0238(5) Uani 1 1 d . . .
O2 O 0.91088(14) 1.08983(9) 0.15513(16) 0.0323(6) Uani 1 1 d . . .
O3 O 0.73510(15) 1.01052(10) -0.05262(14) 0.0303(5) Uani 1 1 d . . .
O4 O 0.64336(14) 0.92103(10) -0.04632(13) 0.0264(5) Uani 1 1 d . A .
O5 O 0.60694(15) 0.87404(11) 0.31710(14) 0.0324(6) Uani 1 1 d . A .
O6 O 0.53302(14) 0.87582(10) 0.15410(14) 0.0273(5) Uani 1 1 d . . .
O7 O 0.87345(13) 0.95455(9) 0.13502(12) 0.0182(4) Uani 1 1 d . A .
O8 O 0.68401(13) 0.98094(8) 0.14605(12) 0.0178(4) Uani 1 1 d . A .
O9 O 1.01041(14) 0.88786(9) 0.39011(12) 0.0223(5) Uani 1 1 d . A .
O10 O 0.87739(15) 0.84620(10) 0.43375(15) 0.0329(6) Uani 1 1 d . . .
O12 O 0.84345(12) 0.97325(8) 0.31935(12) 0.0164(4) Uani 1 1 d . A .
N3 N 0.6999(2) 0.80429(16) 0.0394(2) 0.0173(7) Uani 0.652(3) 1 d PD A 1
C17 C 0.5991(3) 0.7746(2) 0.0169(3) 0.0238(10) Uani 0.652(3) 1 d PD A 1
H17A H 0.6021 0.7310 -0.0089 0.036 Uiso 0.652(3) 1 calc PR A 1
H17B H 0.5532 0.8008 -0.0323 0.036 Uiso 0.652(3) 1 calc PR A 1
H17C H 0.5760 0.7726 0.0772 0.036 Uiso 0.652(3) 1 calc PR A 1
C18 C 0.7392(3) 0.7976(2) -0.0477(3) 0.0323(11) Uani 0.652(3) 1 d PD A 1
H18A H 0.8023 0.8206 -0.0368 0.048 Uiso 0.652(3) 1 calc PR A 1
H18B H 0.6918 0.8157 -0.1052 0.048 Uiso 0.652(3) 1 calc PR A 1
H18C H 0.7497 0.7518 -0.0593 0.048 Uiso 0.652(3) 1 calc PR A 1
C19 C 0.7662(3) 0.76974(19) 0.1243(3) 0.0244(9) Uani 0.652(3) 1 d PD A 1
H19A H 0.8361 0.7749 0.1222 0.029 Uiso 0.652(3) 1 calc PR A 1
H19B H 0.7502 0.7232 0.1207 0.029 Uiso 0.652(3) 1 calc PR A 1
C20 C 0.7514(3) 0.79753(18) 0.2185(3) 0.0254(9) Uani 0.652(3) 1 d PD A 1
H20A H 0.6842 0.7869 0.2251 0.030 Uiso 0.652(3) 1 calc PR A 1
H20B H 0.8004 0.7790 0.2754 0.030 Uiso 0.652(3) 1 calc PR A 1
O11 O 0.7633(2) 0.86594(12) 0.21671(19) 0.0171(5) Uani 0.652(3) 1 d PD A 1
N3S N 0.6847(3) 0.7973(3) 0.0584(4) 0.0173(7) Uani 0.348(3) 1 d PD A 2
C17S C 0.5924(5) 0.7815(4) -0.0158(6) 0.0238(10) Uani 0.348(3) 1 d PD A 2
H17D H 0.5854 0.7346 -0.0221 0.036 Uiso 0.348(3) 1 calc PR A 2
H17E H 0.5948 0.8001 -0.0794 0.036 Uiso 0.348(3) 1 calc PR A 2
H17F H 0.5358 0.7994 0.0046 0.036 Uiso 0.348(3) 1 calc PR A 2
C18S C 0.7711(5) 0.7798(4) 0.0195(6) 0.0323(11) Uani 0.348(3) 1 d PD A 2
H18D H 0.8317 0.7977 0.0626 0.048 Uiso 0.348(3) 1 calc PR A 2
H18E H 0.7618 0.7974 -0.0470 0.048 Uiso 0.348(3) 1 calc PR A 2
H18F H 0.7768 0.7328 0.0173 0.048 Uiso 0.348(3) 1 calc PR A 2
C19S C 0.6943(6) 0.7651(3) 0.1508(5) 0.0244(9) Uani 0.348(3) 1 d PD A 2
H19C H 0.7119 0.7195 0.1430 0.029 Uiso 0.348(3) 1 calc PR A 2
H19D H 0.6289 0.7655 0.1663 0.029 Uiso 0.348(3) 1 calc PR A 2
C20S C 0.7699(7) 0.7931(3) 0.2373(6) 0.0254(9) Uani 0.348(3) 1 d PD A 2
H20C H 0.7560 0.7799 0.3002 0.030 Uiso 0.348(3) 1 calc PR A 2
H20D H 0.8376 0.7792 0.2369 0.030 Uiso 0.348(3) 1 calc PR A 2
O11S O 0.7589(5) 0.8612(2) 0.2235(4) 0.0171(5) Uani 0.348(3) 1 d PD A 2

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 0.0253(12) 0.0111(11) 0.0251(12) -0.0030(10) 0.0040(10) -0.0025(10)
C2 0.0245(13) 0.0199(13) 0.0246(13) 0.0009(11) 0.0005(11) -0.0036(11)
C3 0.0219(12) 0.0356(15) 0.0170(11) 0.0018(11) 0.0019(10) 0.0038(12)
C4 0.0267(13) 0.0403(17) 0.0201(12) 0.0034(12) 0.0041(11) -0.0016(13)
C5 0.0282(13) 0.0232(14) 0.0288(13) -0.0021(11) 0.0073(11) -0.0034(11)
C6 0.0337(16) 0.0474(19) 0.0321(15) 0.0072(15) -0.0024(13) -0.0148(15)
C7 0.0357(15) 0.0222(14) 0.0411(16) -0.0059(13) 0.0104(13) 0.0020(12)
C8 0.0418(16) 0.0340(17) 0.070(2) -0.0216(16) 0.0299(15) -0.0092(14)
C9 0.0474(17) 0.0394(18) 0.0274(14) 0.0030(13) 0.0112(13) 0.0092(15)
C10 0.0320(15) 0.0474(18) 0.0152(12) 0.0030(12) 0.0032(11) 0.0037(14)
C11 0.0415(17) 0.0193(14) 0.0374(16) -0.0008(13) -0.0031(14) -0.0025(13)
C12 0.0389(16) 0.0266(15) 0.0290(14) 0.0115(12) -0.0021(13) -0.0024(13)
C13 0.0239(13) 0.0155(12) 0.0292(13) 0.0021(11) 0.0021(11) 0.0030(10)
C14 0.0198(12) 0.0174(12) 0.0247(12) 0.0010(10) 0.0000(10) 0.0002(10)
C15 0.0363(14) 0.0165(12) 0.0154(11) -0.0027(10) -0.0008(11) -0.0029(11)
C16 0.0462(17) 0.0203(13) 0.0203(13) 0.0055(11) 0.0012(12) 0.0010(13)
C21 0.0339(15) 0.0401(17) 0.0215(12) 0.0086(12) 0.0055(11) -0.0018(14)
C22 0.0282(14) 0.0413(17) 0.0290(14) 0.0009(13) 0.0061(12) -0.0013(13)
C23 0.0273(13) 0.0197(12) 0.0213(12) -0.0048(10) 0.0062(10) -0.0012(11)
C24 0.0263(13) 0.0224(13) 0.0093(10) -0.0051(9) 0.0010(9) -0.0037(11)
Cu1 0.02201(14) 0.01460(14) 0.01560(13) 0.00281(11) 0.00244(11) 0.00133(12)
Cu2 0.02149(15) 0.01446(14) 0.02340(15) 0.00432(12) -0.00105(12) -0.00190(12)
Cu3 0.02488(15) 0.01525(14) 0.01629(13) -0.00211(12) -0.00121(12) 0.00033(12)
Cu4 0.02374(15) 0.02005(15) 0.01569(13) -0.00036(12) 0.00287(11) -0.00498(13)
Zn1 0.02201(14) 0.01460(14) 0.01560(13) 0.00281(11) 0.00244(11) 0.00133(12)
Zn2 0.02149(15) 0.01446(14) 0.02340(15) 0.00432(12) -0.00105(12) -0.00190(12)
Zn3 0.02488(15) 0.01525(14) 0.01629(13) -0.00211(12) -0.00121(12) 0.00033(12)
Zn4 0.02374(15) 0.02005(15) 0.01569(13) -0.00036(12) 0.00287(11) -0.00498(13)
F1 0.0367(9) 0.0335(9) 0.0303(9) 0.0029(8) -0.0102(7) -0.0165(8)
F2 0.0473(10) 0.0104(7) 0.0482(10) 0.0026(7) 0.0052(8) -0.0029(7)
F3 0.0381(9) 0.0487(11) 0.0327(8) 0.0012(8) 0.0139(7) -0.0037(9)
F4 0.0481(10) 0.0762(14) 0.0202(8) -0.0049(9) 0.0029(8) -0.0250(10)
F5 0.0761(14) 0.0507(12) 0.0295(9) 0.0091(9) -0.0040(10) 0.0150(11)
F6 0.0335(9) 0.0759(14) 0.0286(8) -0.0073(9) 0.0106(7) 0.0033(10)
F7 0.0477(11) 0.1039(18) 0.0394(10) 0.0010(11) 0.0161(9) -0.0327(12)
F8 0.0581(12) 0.0409(11) 0.0864(15) 0.0243(11) 0.0001(12) -0.0251(10)
F9 0.0313(9) 0.0791(14) 0.0446(11) 0.0220(10) -0.0082(8) -0.0218(10)
F10 0.0507(12) 0.0859(15) 0.0731(13) 0.0560(11) 0.0052(11) 0.0200(12)
F11 0.125(2) 0.0159(9) 0.0461(12) 0.0046(9) -0.0200(13) 0.0010(12)
F12 0.1018(16) 0.0517(12) 0.0155(8) 0.0029(8) -0.0024(10) 0.0254(12)
N1 0.0281(11) 0.0218(11) 0.0240(10) 0.0063(9) 0.0079(9) 0.0049(10)
N2 0.0224(11) 0.0131(10) 0.0273(11) 0.0050(9) -0.0023(9) 0.0000(9)
N4 0.0251(11) 0.0283(12) 0.0156(9) -0.0007(9) 0.0048(8) -0.0030(10)
O1 0.0261(9) 0.0199(9) 0.0242(9) -0.0003(8) 0.0040(7) -0.0027(8)
O2 0.0256(10) 0.0203(10) 0.0441(11) 0.0115(9) -0.0040(9) -0.0057(8)
O3 0.0305(10) 0.0330(11) 0.0238(9) 0.0049(9) 0.0001(8) -0.0075(9)
O4 0.0327(10) 0.0251(10) 0.0192(8) 0.0010(8) 0.0021(8) -0.0056(8)
O5 0.0334(10) 0.0370(11) 0.0259(9) -0.0063(9) 0.0056(8) -0.0158(9)
O6 0.0281(10) 0.0247(10) 0.0258(9) 0.0046(8) 0.0006(8) -0.0036(8)
O7 0.0218(8) 0.0192(9) 0.0128(7) -0.0001(7) 0.0028(7) 0.0000(7)
O8 0.0197(8) 0.0126(8) 0.0184(8) 0.0002(7) 0.0000(7) 0.0009(7)
O9 0.0292(9) 0.0189(9) 0.0171(8) 0.0071(7) 0.0028(7) 0.0021(8)
O10 0.0366(11) 0.0288(10) 0.0286(10) 0.0111(9) -0.0002(9) -0.0117(9)
O12 0.0195(8) 0.0151(8) 0.0131(7) -0.0015(6) 0.0011(6) -0.0008(7)
N3 0.0201(13) 0.0129(11) 0.0192(13) 0.0014(10) 0.0054(11) -0.0023(10)
C17 0.0279(15) 0.0168(15) 0.020(2) 0.0083(16) -0.0055(16) -0.0013(13)
C18 0.040(2) 0.025(2) 0.0313(19) -0.0115(17) 0.0073(17) -0.0008(17)
C19 0.0329(19) 0.0153(16) 0.0216(17) -0.0002(14) 0.0004(15) 0.0063(16)
C20 0.0369(18) 0.0135(13) 0.0182(15) 0.0099(12) -0.0071(14) 0.0032(13)
O11 0.0286(9) 0.0079(8) 0.0125(8) 0.0035(7) 0.0011(7) -0.0021(7)
N3S 0.0201(13) 0.0129(11) 0.0192(13) 0.0014(10) 0.0054(11) -0.0023(10)
C17S 0.0279(15) 0.0168(15) 0.020(2) 0.0083(16) -0.0055(16) -0.0013(13)
C18S 0.040(2) 0.025(2) 0.0313(19) -0.0115(17) 0.0073(17) -0.0008(17)
C19S 0.0329(19) 0.0153(16) 0.0216(17) -0.0002(14) 0.0004(15) 0.0063(16)
C20S 0.0369(18) 0.0135(13) 0.0182(15) 0.0099(12) -0.0071(14) 0.0032(13)
O11S 0.0286(9) 0.0079(8) 0.0125(8) 0.0035(7) 0.0011(7) -0.0021(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 1.213(3) . ?
C1 O2 1.279(3) . ?
C1 C2 1.537(4) . ?
C2 F3 1.330(3) . ?
C2 F2 1.333(3) . ?
C2 F1 1.334(3) . ?
C3 O3 1.221(3) . ?
C3 O4 1.273(4) . ?
C3 C4 1.550(4) . ?
C4 F4 1.317(4) . ?
C4 F6 1.325(4) . ?
C4 F5 1.341(4) . ?
C5 O6 1.215(3) . ?
C5 O5 1.275(3) . ?
C5 C6 1.541(5) . ?
C6 F7 1.321(4) . ?
C6 F9 1.335(3) . ?
C6 F8 1.346(4) . ?
C7 N1 1.467(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.446(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.461(5) . ?
C9 N1 1.518(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O7 1.411(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.480(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.492(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.479(4) . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O8 1.429(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O10 1.218(4) . ?
C15 O9 1.274(3) . ?
C15 C16 1.544(4) . ?
C16 F11 1.307(3) . ?
C16 F12 1.321(4) . ?
C16 F10 1.328(4) . ?
C21 N4 1.491(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N4 1.471(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N4 1.479(4) . ?
C23 C24 1.504(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O12 1.428(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Cu1 O7 1.9315(16) . ?
Cu1 O12 1.9467(18) . ?
Cu1 O9 1.9522(17) . ?
Cu1 N1 2.046(2) . ?
Cu2 O8 1.9270(18) . ?
Cu2 O7 1.9371(18) . ?
Cu2 O2 1.946(2) . ?
Cu2 N2 2.046(2) . ?
Cu3 O11 1.898(2) . ?
Cu3 O4 1.9446(18) . ?
Cu3 O8 1.9481(17) . ?
Cu3 O11S 1.994(5) . ?
Cu3 N3 2.042(3) . ?
Cu3 N3S 2.092(7) . ?
Cu4 O11S 1.907(6) . ?
Cu4 O12 1.9324(18) . ?
Cu4 O11 1.946(3) . ?
Cu4 O5 1.957(2) . ?
Cu4 N4 2.053(2) . ?
N3 C18 1.468(5) . ?
N3 C17 1.493(5) . ?
N3 C19 1.496(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.504(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O11 1.431(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N3S C19S 1.435(9) . ?
N3S C17S 1.475(7) . ?
N3S C18S 1.489(8) . ?
C17S H17D 0.9800 . ?
C17S H17E 0.9800 . ?
C17S H17F 0.9800 . ?
C18S H18D 0.9800 . ?
C18S H18E 0.9800 . ?
C18S H18F 0.9800 . ?
C19S C20S 1.510(9) . ?
C19S H19C 0.9900 . ?
C19S H19D 0.9900 . ?
C20S O11S 1.429(8) . ?
C20S H20C 0.9900 . ?
C20S H20D 0.9900 . ?

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 O2 130.8(3) . . ?
O1 C1 C2 118.3(2) . . ?
O2 C1 C2 110.8(2) . . ?
F3 C2 F2 106.7(2) . . ?
F3 C2 F1 107.0(2) . . ?
F2 C2 F1 106.8(2) . . ?
F3 C2 C1 110.9(2) . . ?
F2 C2 C1 112.7(2) . . ?
F1 C2 C1 112.3(2) . . ?
O3 C3 O4 131.1(2) . . ?
O3 C3 C4 115.8(3) . . ?
O4 C3 C4 113.0(2) . . ?
F4 C4 F6 108.0(3) . . ?
F4 C4 F5 106.3(2) . . ?
F6 C4 F5 106.0(3) . . ?
F4 C4 C3 114.7(3) . . ?
F6 C4 C3 110.4(2) . . ?
F5 C4 C3 111.1(3) . . ?
O6 C5 O5 130.5(3) . . ?
O6 C5 C6 117.9(2) . . ?
O5 C5 C6 111.6(2) . . ?
F7 C6 F9 106.5(3) . . ?
F7 C6 F8 106.6(3) . . ?
F9 C6 F8 106.8(3) . . ?
F7 C6 C5 114.0(3) . . ?
F9 C6 C5 112.7(3) . . ?
F8 C6 C5 109.8(3) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 109.5(3) . . ?
C10 C9 H9A 109.8 . . ?
N1 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
N1 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O7 C10 C9 109.4(3) . . ?
O7 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O7 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 109.4(2) . . ?
N2 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N2 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O8 C14 C13 107.48(19) . . ?
O8 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
O8 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O10 C15 O9 131.0(2) . . ?
O10 C15 C16 115.6(3) . . ?
O9 C15 C16 113.4(2) . . ?
F11 C16 F12 107.5(3) . . ?
F11 C16 F10 107.1(3) . . ?
F12 C16 F10 104.6(2) . . ?
F11 C16 C15 111.3(2) . . ?
F12 C16 C15 111.8(3) . . ?
F10 C16 C15 114.0(3) . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C24 109.7(2) . . ?
N4 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N4 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O12 C24 C23 107.92(19) . . ?
O12 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O12 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O7 Cu1 O12 90.44(7) . . ?
O7 Cu1 O9 169.27(8) . . ?
O12 Cu1 O9 95.94(8) . . ?
O7 Cu1 N1 85.57(8) . . ?
O12 Cu1 N1 174.01(8) . . ?
O9 Cu1 N1 88.68(8) . . ?
O8 Cu2 O7 90.40(8) . . ?
O8 Cu2 O2 172.64(9) . . ?
O7 Cu2 O2 94.73(8) . . ?
O8 Cu2 N2 86.69(8) . . ?
O7 Cu2 N2 174.12(8) . . ?
O2 Cu2 N2 88.65(9) . . ?
O11 Cu3 O4 169.35(11) . . ?
O11 Cu3 O8 89.66(9) . . ?
O4 Cu3 O8 96.21(8) . . ?
O11 Cu3 O11S 3.8(2) . . ?
O4 Cu3 O11S 171.22(19) . . ?
O8 Cu3 O11S 90.78(16) . . ?
O11 Cu3 N3 88.08(12) . . ?
O4 Cu3 N3 86.47(10) . . ?
O8 Cu3 N3 176.36(11) . . ?
O11S Cu3 N3 86.78(17) . . ?
O11 Cu3 N3S 82.52(17) . . ?
O4 Cu3 N3S 93.57(17) . . ?
O8 Cu3 N3S 165.16(18) . . ?
O11S Cu3 N3S 80.7(2) . . ?
N3 Cu3 N3S 11.23(19) . . ?
O11S Cu4 O12 93.43(19) . . ?
O11S Cu4 O11 4.6(2) . . ?
O12 Cu4 O11 89.67(10) . . ?
O11S Cu4 O5 91.84(19) . . ?
O12 Cu4 O5 173.66(9) . . ?
O11 Cu4 O5 95.42(11) . . ?
O11S Cu4 N4 172.15(17) . . ?
O12 Cu4 N4 86.06(8) . . ?
O11 Cu4 N4 173.30(10) . . ?
O5 Cu4 N4 89.20(9) . . ?
C8 N1 C7 108.2(2) . . ?
C8 N1 C9 112.0(3) . . ?
C7 N1 C9 105.0(2) . . ?
C8 N1 Cu1 112.2(2) . . ?
C7 N1 Cu1 114.4(2) . . ?
C9 N1 Cu1 104.78(18) . . ?
C13 N2 C11 110.2(2) . . ?
C13 N2 C12 110.8(2) . . ?
C11 N2 C12 107.4(2) . . ?
C13 N2 Cu2 104.93(15) . . ?
C11 N2 Cu2 114.46(17) . . ?
C12 N2 Cu2 109.05(19) . . ?
C22 N4 C23 109.9(2) . . ?
C22 N4 C21 108.7(2) . . ?
C23 N4 C21 110.5(2) . . ?
C22 N4 Cu4 115.09(17) . . ?
C23 N4 Cu4 104.88(17) . . ?
C21 N4 Cu4 107.68(18) . . ?
C1 O2 Cu2 123.24(18) . . ?
C3 O4 Cu3 124.44(16) . . ?
C5 O5 Cu4 123.8(2) . . ?
C10 O7 Cu1 110.59(14) . . ?
C10 O7 Cu2 119.50(17) . . ?
Cu1 O7 Cu2 108.04(8) . . ?
C14 O8 Cu2 109.40(15) . . ?
C14 O8 Cu3 119.85(14) . . ?
Cu2 O8 Cu3 110.56(9) . . ?
C15 O9 Cu1 122.38(16) . . ?
C24 O12 Cu4 109.90(15) . . ?
C24 O12 Cu1 119.75(14) . . ?
Cu4 O12 Cu1 112.53(8) . . ?
C18 N3 C17 108.3(3) . . ?
C18 N3 C19 109.5(3) . . ?
C17 N3 C19 109.3(3) . . ?
C18 N3 Cu3 116.2(3) . . ?
C17 N3 Cu3 109.6(2) . . ?
C19 N3 Cu3 103.8(2) . . ?
N3 C19 C20 108.9(3) . . ?
N3 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
N3 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O11 C20 C19 108.8(3) . . ?
O11 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
O11 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C20 O11 Cu3 107.8(2) . . ?
C20 O11 Cu4 120.4(3) . . ?
Cu3 O11 Cu4 109.17(13) . . ?
C19S N3S C17S 113.7(6) . . ?
C19S N3S C18S 108.6(6) . . ?
C17S N3S C18S 109.3(6) . . ?
C19S N3S Cu3 105.8(4) . . ?
C17S N3S Cu3 111.3(5) . . ?
C18S N3S Cu3 108.0(5) . . ?
N3S C17S H17D 109.5 . . ?
N3S C17S H17E 109.5 . . ?
H17D C17S H17E 109.5 . . ?
N3S C17S H17F 109.5 . . ?
H17D C17S H17F 109.5 . . ?
H17E C17S H17F 109.5 . . ?
N3S C18S H18D 109.5 . . ?
N3S C18S H18E 109.5 . . ?
H18D C18S H18E 109.5 . . ?
N3S C18S H18F 109.5 . . ?
H18D C18S H18F 109.5 . . ?
H18E C18S H18F 109.5 . . ?
N3S C19S C20S 115.8(6) . . ?
N3S C19S H19C 108.3 . . ?
C20S C19S H19C 108.3 . . ?
N3S C19S H19D 108.3 . . ?
C20S C19S H19D 108.3 . . ?
H19C C19S H19D 107.4 . . ?
O11S C20S C19S 104.1(6) . . ?
O11S C20S H20C 110.9 . . ?
C19S C20S H20C 110.9 . . ?
O11S C20S H20D 110.9 . . ?
C19S C20S H20D 110.9 . . ?
H20C C20S H20D 109.0 . . ?
C20S O11S Cu4 124.7(5) . . ?
C20S O11S Cu3 119.4(4) . . ?
Cu4 O11S Cu3 106.8(3) . . ?

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 F3 103.7(3) . . . . ?
O2 C1 C2 F3 -74.2(3) . . . . ?
O1 C1 C2 F2 -136.7(3) . . . . ?
O2 C1 C2 F2 45.4(3) . . . . ?
O1 C1 C2 F1 -16.0(4) . . . . ?
O2 C1 C2 F1 166.1(2) . . . . ?
O3 C3 C4 F4 -169.7(3) . . . . ?
O4 C3 C4 F4 12.2(4) . . . . ?
O3 C3 C4 F6 68.1(4) . . . . ?
O4 C3 C4 F6 -110.0(3) . . . . ?
O3 C3 C4 F5 -49.2(4) . . . . ?
O4 C3 C4 F5 132.6(3) . . . . ?
O6 C5 C6 F7 -143.5(3) . . . . ?
O5 C5 C6 F7 38.8(4) . . . . ?
O6 C5 C6 F9 -21.9(4) . . . . ?
O5 C5 C6 F9 160.4(3) . . . . ?
O6 C5 C6 F8 97.0(3) . . . . ?
O5 C5 C6 F8 -80.7(3) . . . . ?
N1 C9 C10 O7 -50.0(3) . . . . ?
N2 C13 C14 O8 52.0(3) . . . . ?
O10 C15 C16 F11 59.4(4) . . . . ?
O9 C15 C16 F11 -121.0(3) . . . . ?
O10 C15 C16 F12 -60.8(3) . . . . ?
O9 C15 C16 F12 118.8(3) . . . . ?
O10 C15 C16 F10 -179.3(3) . . . . ?
O9 C15 C16 F10 0.3(4) . . . . ?
N4 C23 C24 O12 51.7(3) . . . . ?
C10 C9 N1 C8 -88.7(3) . . . . ?
C10 C9 N1 C7 154.1(3) . . . . ?
C10 C9 N1 Cu1 33.2(3) . . . . ?
O7 Cu1 N1 C8 112.9(2) . . . . ?
O12 Cu1 N1 C8 64.5(8) . . . . ?
O9 Cu1 N1 C8 -76.2(2) . . . . ?
O7 Cu1 N1 C7 -123.35(18) . . . . ?
O12 Cu1 N1 C7 -171.8(7) . . . . ?
O9 Cu1 N1 C7 47.58(18) . . . . ?
O7 Cu1 N1 C9 -8.91(18) . . . . ?
O12 Cu1 N1 C9 -57.3(8) . . . . ?
O9 Cu1 N1 C9 162.02(19) . . . . ?
C14 C13 N2 C11 -157.8(2) . . . . ?
C14 C13 N2 C12 83.5(3) . . . . ?
C14 C13 N2 Cu2 -34.1(2) . . . . ?
O8 Cu2 N2 C13 8.97(15) . . . . ?
O7 Cu2 N2 C13 69.4(9) . . . . ?
O2 Cu2 N2 C13 -165.32(16) . . . . ?
O8 Cu2 N2 C11 129.9(2) . . . . ?
O7 Cu2 N2 C11 -169.7(8) . . . . ?
O2 Cu2 N2 C11 -44.4(2) . . . . ?
O8 Cu2 N2 C12 -109.78(17) . . . . ?
O7 Cu2 N2 C12 -49.4(9) . . . . ?
O2 Cu2 N2 C12 75.93(18) . . . . ?
C24 C23 N4 C22 -159.2(2) . . . . ?
C24 C23 N4 C21 80.9(3) . . . . ?
C24 C23 N4 Cu4 -34.9(2) . . . . ?
O11S Cu4 N4 C22 -142.5(14) . . . . ?
O12 Cu4 N4 C22 130.9(2) . . . . ?
O11 Cu4 N4 C22 -179(23) . . . . ?
O5 Cu4 N4 C22 -44.9(2) . . . . ?
O11S Cu4 N4 C23 96.6(14) . . . . ?
O12 Cu4 N4 C23 10.03(15) . . . . ?
O11 Cu4 N4 C23 60.6(9) . . . . ?
O5 Cu4 N4 C23 -165.75(16) . . . . ?
O11S Cu4 N4 C21 -21.2(15) . . . . ?
O12 Cu4 N4 C21 -107.70(18) . . . . ?
O11 Cu4 N4 C21 -57.1(10) . . . . ?
O5 Cu4 N4 C21 76.52(18) . . . . ?
O1 C1 O2 Cu2 5.0(4) . . . . ?
C2 C1 O2 Cu2 -177.44(18) . . . . ?
O8 Cu2 O2 C1 79.4(6) . . . . ?
O7 Cu2 O2 C1 -54.7(2) . . . . ?
N2 Cu2 O2 C1 130.2(2) . . . . ?
O3 C3 O4 Cu3 -14.1(5) . . . . ?
C4 C3 O4 Cu3 163.74(18) . . . . ?
O11 Cu3 O4 C3 -69.2(6) . . . . ?
O8 Cu3 O4 C3 53.9(2) . . . . ?
O11S Cu3 O4 C3 -88.7(12) . . . . ?
N3 Cu3 O4 C3 -128.6(2) . . . . ?
N3S Cu3 O4 C3 -137.3(3) . . . . ?
O6 C5 O5 Cu4 1.1(5) . . . . ?
C6 C5 O5 Cu4 178.4(2) . . . . ?
O11S Cu4 O5 C5 -55.0(3) . . . . ?
O12 Cu4 O5 C5 91.1(7) . . . . ?
O11 Cu4 O5 C5 -52.1(2) . . . . ?
N4 Cu4 O5 C5 132.7(2) . . . . ?
C9 C10 O7 Cu1 41.5(3) . . . . ?
C9 C10 O7 Cu2 167.89(18) . . . . ?
O12 Cu1 O7 C10 157.99(18) . . . . ?
O9 Cu1 O7 C10 -75.3(5) . . . . ?
N1 Cu1 O7 C10 -17.53(19) . . . . ?
O12 Cu1 O7 Cu2 25.50(9) . . . . ?
O9 Cu1 O7 Cu2 152.2(4) . . . . ?
N1 Cu1 O7 Cu2 -150.03(10) . . . . ?
O8 Cu2 O7 C10 139.60(17) . . . . ?
O2 Cu2 O7 C10 -45.69(17) . . . . ?
N2 Cu2 O7 C10 79.4(9) . . . . ?
O8 Cu2 O7 Cu1 -92.87(9) . . . . ?
O2 Cu2 O7 Cu1 81.84(10) . . . . ?
N2 Cu2 O7 Cu1 -153.1(8) . . . . ?
C13 C14 O8 Cu2 -42.9(2) . . . . ?
C13 C14 O8 Cu3 -172.06(17) . . . . ?
O7 Cu2 O8 C14 -155.44(16) . . . . ?
O2 Cu2 O8 C14 70.3(6) . . . . ?
N2 Cu2 O8 C14 19.46(16) . . . . ?
O7 Cu2 O8 Cu3 -21.36(8) . . . . ?
O2 Cu2 O8 Cu3 -155.6(6) . . . . ?
N2 Cu2 O8 Cu3 153.53(9) . . . . ?
O11 Cu3 O8 C14 -143.5(2) . . . . ?
O4 Cu3 O8 C14 45.42(19) . . . . ?
O11S Cu3 O8 C14 -139.9(3) . . . . ?
N3 Cu3 O8 C14 -91.9(15) . . . . ?
N3S Cu3 O8 C14 -85.5(6) . . . . ?
O11 Cu3 O8 Cu2 87.90(12) . . . . ?
O4 Cu3 O8 Cu2 -83.20(9) . . . . ?
O11S Cu3 O8 Cu2 91.5(2) . . . . ?
N3 Cu3 O8 Cu2 139.5(15) . . . . ?
N3S Cu3 O8 Cu2 145.8(5) . . . . ?
O10 C15 O9 Cu1 -16.1(4) . . . . ?
C16 C15 O9 Cu1 164.43(17) . . . . ?
O7 Cu1 O9 C15 -71.0(5) . . . . ?
O12 Cu1 O9 C15 55.2(2) . . . . ?
N1 Cu1 O9 C15 -128.6(2) . . . . ?
C23 C24 O12 Cu4 -41.7(2) . . . . ?
C23 C24 O12 Cu1 -174.21(16) . . . . ?
O11S Cu4 O12 C24 -154.3(2) . . . . ?
O11 Cu4 O12 C24 -156.99(16) . . . . ?
O5 Cu4 O12 C24 59.6(7) . . . . ?
N4 Cu4 O12 C24 17.84(15) . . . . ?
O11S Cu4 O12 Cu1 -18.13(17) . . . . ?
O11 Cu4 O12 Cu1 -20.81(10) . . . . ?
O5 Cu4 O12 Cu1 -164.3(6) . . . . ?
N4 Cu4 O12 Cu1 154.02(9) . . . . ?
O7 Cu1 O12 C24 -143.03(17) . . . . ?
O9 Cu1 O12 C24 45.60(18) . . . . ?
N1 Cu1 O12 C24 -94.8(7) . . . . ?
O7 Cu1 O12 Cu4 85.56(9) . . . . ?
O9 Cu1 O12 Cu4 -85.81(9) . . . . ?
N1 Cu1 O12 Cu4 133.8(7) . . . . ?
O11 Cu3 N3 C18 -127.8(3) . . . . ?
O4 Cu3 N3 C18 43.1(2) . . . . ?
O8 Cu3 N3 C18 -179(100) . . . . ?
O11S Cu3 N3 C18 -131.3(3) . . . . ?
N3S Cu3 N3 C18 172.2(10) . . . . ?
O11 Cu3 N3 C17 109.1(2) . . . . ?
O4 Cu3 N3 C17 -80.1(2) . . . . ?
O8 Cu3 N3 C17 57.4(16) . . . . ?
O11S Cu3 N3 C17 105.5(3) . . . . ?
N3S Cu3 N3 C17 49.0(8) . . . . ?
O11 Cu3 N3 C19 -7.6(3) . . . . ?
O4 Cu3 N3 C19 163.3(2) . . . . ?
O8 Cu3 N3 C19 -59.2(16) . . . . ?
O11S Cu3 N3 C19 -11.1(3) . . . . ?
N3S Cu3 N3 C19 -67.6(8) . . . . ?
C18 N3 C19 C20 157.5(3) . . . . ?
C17 N3 C19 C20 -84.0(4) . . . . ?
Cu3 N3 C19 C20 32.9(4) . . . . ?
N3 C19 C20 O11 -52.7(4) . . . . ?
C19 C20 O11 Cu3 44.5(4) . . . . ?
C19 C20 O11 Cu4 170.6(2) . . . . ?
O4 Cu3 O11 C20 -79.6(6) . . . . ?
O8 Cu3 O11 C20 156.8(3) . . . . ?
O11S Cu3 O11 C20 49(3) . . . . ?
N3 Cu3 O11 C20 -20.4(3) . . . . ?
N3S Cu3 O11 C20 -10.6(3) . . . . ?
O4 Cu3 O11 Cu4 148.0(5) . . . . ?
O8 Cu3 O11 Cu4 24.39(13) . . . . ?
O11S Cu3 O11 Cu4 -83(3) . . . . ?
N3 Cu3 O11 Cu4 -152.76(15) . . . . ?
N3S Cu3 O11 Cu4 -143.0(2) . . . . ?
O11S Cu4 O11 C20 -3(2) . . . . ?
O12 Cu4 O11 C20 141.3(3) . . . . ?
O5 Cu4 O11 C20 -42.5(3) . . . . ?
N4 Cu4 O11 C20 90.9(10) . . . . ?
O11S Cu4 O11 Cu3 122(3) . . . . ?
O12 Cu4 O11 Cu3 -93.31(13) . . . . ?
O5 Cu4 O11 Cu3 82.91(14) . . . . ?
N4 Cu4 O11 Cu3 -143.7(8) . . . . ?
O11 Cu3 N3S C19S 24.3(4) . . . . ?
O4 Cu3 N3S C19S -165.7(4) . . . . ?
O8 Cu3 N3S C19S -34.4(8) . . . . ?
O11S Cu3 N3S C19S 21.0(4) . . . . ?
N3 Cu3 N3S C19S 143.5(10) . . . . ?
O11 Cu3 N3S C17S 148.2(5) . . . . ?
O4 Cu3 N3S C17S -41.7(5) . . . . ?
O8 Cu3 N3S C17S 89.5(8) . . . . ?
O11S Cu3 N3S C17S 144.9(5) . . . . ?
N3 Cu3 N3S C17S -92.6(10) . . . . ?
O11 Cu3 N3S C18S -91.9(4) . . . . ?
O4 Cu3 N3S C18S 78.2(4) . . . . ?
O8 Cu3 N3S C18S -150.6(5) . . . . ?
O11S Cu3 N3S C18S -95.2(4) . . . . ?
N3 Cu3 N3S C18S 27.3(7) . . . . ?
C17S N3S C19S C20S -162.8(7) . . . . ?
C18S N3S C19S C20S 75.4(8) . . . . ?
Cu3 N3S C19S C20S -40.3(7) . . . . ?
N3S C19S C20S O11S 39.8(10) . . . . ?
C19S C20S O11S Cu4 123.0(6) . . . . ?
C19S C20S O11S Cu3 -19.7(9) . . . . ?
O12 Cu4 O11S C20S 125.3(6) . . . . ?
O11 Cu4 O11S C20S 161(3) . . . . ?
O5 Cu4 O11S C20S -58.2(6) . . . . ?
N4 Cu4 O11S C20S 39.3(18) . . . . ?
O12 Cu4 O11S Cu3 -88.2(2) . . . . ?
O11 Cu4 O11S Cu3 -53(2) . . . . ?
O5 Cu4 O11S Cu3 88.3(2) . . . . ?
N4 Cu4 O11S Cu3 -174.2(12) . . . . ?
O11 Cu3 O11S C20S -120(3) . . . . ?
O4 Cu3 O11S C20S -49.3(15) . . . . ?
O8 Cu3 O11S C20S 167.8(6) . . . . ?
N3 Cu3 O11S C20S -9.5(6) . . . . ?
N3S Cu3 O11S C20S -0.1(6) . . . . ?
O11 Cu3 O11S Cu4 92(3) . . . . ?
O4 Cu3 O11S Cu4 162.1(9) . . . . ?
O8 Cu3 O11S Cu4 19.2(3) . . . . ?
N3 Cu3 O11S Cu4 -158.1(3) . . . . ?
N3S Cu3 O11S Cu4 -148.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.119


# Attachment 'Revised-Complex__1_-s2684m.cif'

data_s2684m
_database_code_depnum_ccdc_archive 'CCDC 663129'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H39 Cl Cu3 F9 N3 O11 Zn'
_chemical_formula_weight         984.00

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.423(5)
_cell_length_b                   12.205(4)
_cell_length_c                   35.531(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.755(6)
_cell_angle_gamma                90.00
_cell_volume                     7097(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    975
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      26.22

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3960
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.3543
_exptl_absorpt_correction_T_max  0.4206
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19510
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         26.39
_reflns_number_total             7223
_reflns_number_gt                5785
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0425P)^2^+1.4339P] 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         7223
_refine_ls_number_parameters     461
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Zn1 Zn 0.76217(2) 0.50830(3) 0.182953(11) 0.01234(11) Uani 1 1 d . A 1
Cu1 Cu 0.71644(2) 0.47916(3) 0.098267(11) 0.01189(11) Uani 1 1 d . A 1
Cu2 Cu 0.60541(2) 0.63268(3) 0.149274(11) 0.01162(11) Uani 1 1 d . A 1
Cu3 Cu 0.60539(2) 0.37084(3) 0.156955(11) 0.01210(11) Uani 1 1 d . A 1
Cl1 Cl 0.86788(5) 0.50821(7) 0.22491(2) 0.0192(2) Uani 1 1 d . A 1
F1 F 0.6490(2) 0.9024(2) 0.06953(9) 0.0688(10) Uani 1 1 d . B 1
F2 F 0.67109(18) 0.8126(2) 0.02110(8) 0.0475(7) Uani 1 1 d . B 1
F3 F 0.54915(17) 0.8333(3) 0.03523(10) 0.0748(12) Uani 1 1 d . B 1
F4 F 0.31666(14) 0.5477(2) 0.13234(8) 0.0394(7) Uani 1 1 d . C 1
F5 F 0.32677(15) 0.4741(2) 0.18748(7) 0.0425(7) Uani 1 1 d . C 1
F6 F 0.33035(13) 0.37476(18) 0.13767(7) 0.0283(6) Uani 1 1 d . C 1
F7 F 0.56011(16) 0.1213(2) 0.04904(7) 0.0387(6) Uani 1 1 d . D 1
F8 F 0.68948(16) 0.1261(2) 0.04684(8) 0.0470(7) Uani 1 1 d . D 1
F9 F 0.61210(19) 0.2284(2) 0.01023(6) 0.0451(7) Uani 1 1 d . D 1
O1 O 0.61419(14) 0.49430(19) 0.12272(7) 0.0111(5) Uani 1 1 d D A 1
H1O H 0.581(3) 0.477(4) 0.1054(11) 0.059(18) Uiso 1 1 d D E 1
O2 O 0.66782(15) 0.6331(2) 0.06195(7) 0.0186(6) Uani 1 1 d . A 1
O3 O 0.59329(15) 0.7219(2) 0.10352(7) 0.0167(5) Uani 1 1 d . A 1
O4 O 0.47262(15) 0.5791(2) 0.15710(7) 0.0199(6) Uani 1 1 d . A 1
O5 O 0.48676(14) 0.3945(2) 0.15972(7) 0.0177(5) Uani 1 1 d . A 1
O6 O 0.59871(15) 0.2593(2) 0.10523(6) 0.0172(5) Uani 1 1 d . A 1
O7 O 0.67456(15) 0.3567(2) 0.06624(7) 0.0180(6) Uani 1 1 d . A 1
O8 O 0.76522(14) 0.58566(19) 0.13450(6) 0.0128(5) Uani 1 1 d . A 1
O9 O 0.65555(14) 0.5640(2) 0.19600(6) 0.0147(5) Uani 1 1 d . A 1
O10 O 0.72581(14) 0.36377(19) 0.16369(7) 0.0138(5) Uani 1 1 d . A 1
O11 O 0.98163(17) 0.9775(2) 0.07166(8) 0.0277(7) Uani 1 1 d . F 1
N1 N 0.83008(17) 0.4620(3) 0.08047(8) 0.0163(6) Uani 1 1 d . A 1
N2 N 0.59302(17) 0.7661(2) 0.18174(8) 0.0149(6) Uani 1 1 d . A 1
N3 N 0.60929(18) 0.2471(2) 0.19398(8) 0.0154(6) Uani 1 1 d . A 1
C1 C 0.6305(2) 0.7106(3) 0.07350(10) 0.0165(8) Uani 1 1 d . . .
C2 C 0.6238(3) 0.8147(3) 0.04964(11) 0.0253(9) Uani 1 1 d . B .
C3 C 0.4489(2) 0.4836(3) 0.15676(10) 0.0148(7) Uani 1 1 d . . .
C4 C 0.3550(2) 0.4691(3) 0.15320(11) 0.0211(8) Uani 1 1 d . C .
C5 C 0.6318(2) 0.2771(3) 0.07582(10) 0.0170(8) Uani 1 1 d . . .
C6 C 0.6227(3) 0.1869(3) 0.04511(11) 0.0236(9) Uani 1 1 d . D .
C7 C 0.8571(2) 0.3460(3) 0.08018(11) 0.0240(9) Uani 1 1 d . . .
H7A H 0.8226 0.3052 0.0612 0.036 Uiso 1 1 calc R A 1
H7B H 0.8524 0.3135 0.1051 0.036 Uiso 1 1 calc R A 1
H7C H 0.9141 0.3426 0.0740 0.036 Uiso 1 1 calc R A 1
C8 C 0.8313(2) 0.5084(3) 0.04175(11) 0.0248(9) Uani 1 1 d . . .
H8A H 0.8174 0.5864 0.0422 0.037 Uiso 1 1 calc R A 1
H8B H 0.7913 0.4697 0.0246 0.037 Uiso 1 1 calc R A 1
H8C H 0.8859 0.4995 0.0330 0.037 Uiso 1 1 calc R A 1
C9 C 0.8849(2) 0.5254(3) 0.10795(10) 0.0191(8) Uani 1 1 d . . .
H9A H 0.9339 0.5497 0.0958 0.023 Uiso 1 1 calc R A 1
H9B H 0.9030 0.4783 0.1298 0.023 Uiso 1 1 calc R A 1
C10 C 0.8400(2) 0.6230(3) 0.12126(10) 0.0189(8) Uani 1 1 d . A .
H10A H 0.8734 0.6605 0.1419 0.023 Uiso 1 1 calc R G 1
H10B H 0.8287 0.6756 0.1003 0.023 Uiso 1 1 calc R G 1
C11 C 0.6672(2) 0.8354(3) 0.18138(11) 0.0233(9) Uani 1 1 d . . .
H11A H 0.6640 0.8955 0.1995 0.035 Uiso 1 1 calc R A 1
H11B H 0.6707 0.8656 0.1560 0.035 Uiso 1 1 calc R A 1
H11C H 0.7157 0.7909 0.1884 0.035 Uiso 1 1 calc R A 1
C12 C 0.5201(2) 0.8327(3) 0.17049(11) 0.0220(8) Uani 1 1 d . . .
H12A H 0.4712 0.7864 0.1698 0.033 Uiso 1 1 calc R A 1
H12B H 0.5251 0.8639 0.1454 0.033 Uiso 1 1 calc R A 1
H12C H 0.5154 0.8920 0.1888 0.033 Uiso 1 1 calc R A 1
C13 C 0.5853(2) 0.7174(3) 0.22001(10) 0.0165(8) Uani 1 1 d . . .
H13A H 0.5308 0.6833 0.2208 0.020 Uiso 1 1 calc R A 1
H13B H 0.5909 0.7757 0.2394 0.020 Uiso 1 1 calc R A 1
C14 C 0.6511(2) 0.6322(3) 0.22815(9) 0.0178(8) Uani 1 1 d . A .
H14A H 0.7044 0.6686 0.2343 0.021 Uiso 1 1 calc R H 1
H14B H 0.6384 0.5873 0.2501 0.021 Uiso 1 1 calc R H 1
C15 C 0.6151(2) 0.2940(3) 0.23287(10) 0.0217(8) Uani 1 1 d . . .
H15A H 0.5651 0.3347 0.2367 0.033 Uiso 1 1 calc R A 1
H15B H 0.6622 0.3435 0.2361 0.033 Uiso 1 1 calc R A 1
H15C H 0.6220 0.2345 0.2514 0.033 Uiso 1 1 calc R A 1
C16 C 0.5391(2) 0.1720(3) 0.18944(11) 0.0225(8) Uani 1 1 d . . .
H16A H 0.5340 0.1429 0.1636 0.034 Uiso 1 1 calc R A 1
H16B H 0.4891 0.2117 0.1942 0.034 Uiso 1 1 calc R A 1
H16C H 0.5473 0.1114 0.2074 0.034 Uiso 1 1 calc R A 1
C17 C 0.6851(2) 0.1881(3) 0.18608(10) 0.0153(7) Uani 1 1 d . . .
H17A H 0.6762 0.1482 0.1618 0.018 Uiso 1 1 calc R A 1
H17B H 0.6992 0.1338 0.2063 0.018 Uiso 1 1 calc R A 1
C18 C 0.7551(2) 0.2690(3) 0.18406(10) 0.0150(7) Uani 1 1 d . A .
H18A H 0.7768 0.2900 0.2099 0.018 Uiso 1 1 calc R I 1
H18B H 0.7998 0.2347 0.1712 0.018 Uiso 1 1 calc R I 1
C19 C 0.9473(2) 1.0710(3) 0.05159(12) 0.0278(9) Uani 1 1 d . . .
H19A H 0.9896 1.1083 0.0379 0.033 Uiso 1 1 calc R F 1
H19B H 0.9256 1.1237 0.0694 0.033 Uiso 1 1 calc R F 1
C20 C 0.8790(3) 1.0291(4) 0.02385(12) 0.0320(10) Uani 1 1 d . F .
H20A H 0.8308 1.0781 0.0231 0.038 Uiso 1 1 calc R . .
H20B H 0.8974 1.0225 -0.0019 0.038 Uiso 1 1 calc R . .
C21 C 0.8598(2) 0.9187(4) 0.03961(12) 0.0284(9) Uani 1 1 d . . .
H21A H 0.8377 0.8684 0.0194 0.034 Uiso 1 1 calc R F .
H21B H 0.8200 0.9248 0.0590 0.034 Uiso 1 1 calc R . .
C22 C 0.9422(2) 0.8802(3) 0.05682(11) 0.0239(9) Uani 1 1 d . F .
H22A H 0.9358 0.8262 0.0772 0.029 Uiso 1 1 calc R J 1
H22B H 0.9740 0.8462 0.0374 0.029 Uiso 1 1 calc R J 1

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
Zn1 0.0121(2) 0.0153(2) 0.0092(2) -0.00021(15) -0.00199(15) 0.00001(16)
Cu1 0.0115(2) 0.0158(2) 0.0081(2) -0.00135(17) -0.00043(16) -0.00032(17)
Cu2 0.0126(2) 0.0132(2) 0.0087(2) -0.00050(16) -0.00107(16) 0.00073(17)
Cu3 0.0113(2) 0.0146(2) 0.0100(2) 0.00219(17) -0.00150(16) -0.00002(17)
Cl1 0.0173(4) 0.0236(5) 0.0153(4) -0.0020(4) -0.0067(3) 0.0000(4)
F1 0.132(3) 0.0269(15) 0.0481(19) 0.0082(14) 0.0144(19) -0.0127(18)
F2 0.0573(18) 0.0497(18) 0.0382(16) 0.0256(14) 0.0202(13) 0.0080(14)
F3 0.0259(15) 0.102(3) 0.095(3) 0.078(2) -0.0032(16) 0.0102(17)
F4 0.0187(12) 0.0310(14) 0.0658(19) -0.0012(13) -0.0130(12) 0.0053(11)
F5 0.0276(13) 0.0690(19) 0.0337(15) -0.0214(14) 0.0182(11) -0.0172(13)
F6 0.0173(12) 0.0248(12) 0.0424(14) -0.0151(11) 0.0002(10) -0.0039(10)
F7 0.0469(16) 0.0371(15) 0.0325(14) -0.0160(12) 0.0059(12) -0.0195(13)
F8 0.0419(16) 0.0366(15) 0.0626(19) -0.0245(14) 0.0046(14) 0.0109(13)
F9 0.085(2) 0.0364(15) 0.0131(12) -0.0064(11) -0.0028(12) -0.0098(15)
O1 0.0122(12) 0.0133(12) 0.0074(12) 0.0001(10) -0.0010(9) 0.0003(10)
O2 0.0205(14) 0.0231(14) 0.0119(12) 0.0039(11) 0.0005(10) 0.0035(11)
O3 0.0182(13) 0.0197(13) 0.0120(12) 0.0043(10) 0.0007(10) 0.0010(11)
O4 0.0137(13) 0.0198(14) 0.0264(15) -0.0035(11) 0.0021(11) -0.0018(11)
O5 0.0129(13) 0.0206(13) 0.0193(13) 0.0050(11) 0.0000(10) 0.0015(11)
O6 0.0220(14) 0.0190(13) 0.0103(12) -0.0006(10) 0.0000(10) -0.0008(11)
O7 0.0206(14) 0.0209(14) 0.0122(12) -0.0025(11) -0.0005(10) -0.0018(11)
O8 0.0128(12) 0.0150(12) 0.0106(11) 0.0001(10) 0.0004(9) -0.0018(10)
O9 0.0158(13) 0.0202(13) 0.0077(11) -0.0033(10) -0.0012(9) 0.0016(10)
O10 0.0129(12) 0.0146(12) 0.0135(12) 0.0020(10) -0.0017(9) 0.0005(10)
O11 0.0276(15) 0.0215(14) 0.0308(16) -0.0009(12) -0.0178(13) -0.0005(12)
N1 0.0145(15) 0.0214(16) 0.0135(15) -0.0010(13) 0.0030(12) -0.0001(13)
N2 0.0135(15) 0.0170(15) 0.0139(15) -0.0021(12) 0.0002(12) 0.0010(12)
N3 0.0158(15) 0.0165(15) 0.0133(15) 0.0015(13) -0.0015(12) -0.0007(13)
C1 0.0161(18) 0.0208(19) 0.0112(17) 0.0020(15) -0.0065(14) -0.0015(15)
C2 0.029(2) 0.025(2) 0.022(2) 0.0057(17) 0.0048(17) 0.0025(18)
C3 0.0114(16) 0.021(2) 0.0119(17) -0.0048(14) 0.0022(13) -0.0003(15)
C4 0.0154(18) 0.0207(19) 0.028(2) -0.0109(17) 0.0047(16) -0.0030(15)
C5 0.0148(18) 0.0163(18) 0.0189(18) -0.0024(15) -0.0051(14) 0.0036(15)
C6 0.032(2) 0.021(2) 0.0181(19) -0.0035(16) 0.0017(17) -0.0024(17)
C7 0.021(2) 0.026(2) 0.025(2) -0.0008(17) 0.0037(16) 0.0040(17)
C8 0.025(2) 0.035(2) 0.0146(19) 0.0029(17) 0.0059(16) 0.0020(18)
C9 0.0118(17) 0.029(2) 0.0168(18) -0.0017(16) 0.0020(14) -0.0008(15)
C10 0.0191(19) 0.0211(19) 0.0162(18) -0.0013(15) -0.0013(15) -0.0071(16)
C11 0.022(2) 0.021(2) 0.026(2) -0.0053(17) 0.0037(17) -0.0045(16)
C12 0.024(2) 0.0200(19) 0.023(2) -0.0006(16) 0.0034(16) 0.0053(16)
C13 0.0159(18) 0.0203(19) 0.0137(17) -0.0006(15) 0.0023(14) -0.0009(15)
C14 0.023(2) 0.026(2) 0.0042(15) -0.0051(15) -0.0018(14) 0.0053(16)
C15 0.025(2) 0.026(2) 0.0139(18) 0.0037(16) 0.0033(15) 0.0041(17)
C16 0.020(2) 0.023(2) 0.025(2) 0.0064(17) -0.0006(16) -0.0046(16)
C17 0.0181(18) 0.0143(17) 0.0128(17) 0.0025(14) -0.0032(14) 0.0018(15)
C18 0.0138(17) 0.0145(17) 0.0162(17) 0.0011(14) -0.0019(14) 0.0030(14)
C19 0.028(2) 0.026(2) 0.027(2) 0.0049(18) -0.0102(18) 0.0011(18)
C20 0.026(2) 0.041(3) 0.026(2) 0.001(2) -0.0132(18) 0.003(2)
C21 0.021(2) 0.038(2) 0.025(2) -0.0017(19) -0.0046(17) -0.0047(18)
C22 0.026(2) 0.023(2) 0.023(2) -0.0056(17) -0.0031(16) -0.0020(17)

_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
Zn1 O10 1.967(2) . ?
Zn1 O8 1.968(2) . ?
Zn1 O9 1.969(2) . ?
Zn1 Cl1 2.1925(10) . ?
Zn1 Cu1 3.0610(10) . ?
Cu1 O8 1.954(2) . ?
Cu1 O1 1.962(2) . ?
Cu1 O7 1.968(2) . ?
Cu1 N1 2.030(3) . ?
Cu1 O2 2.380(2) . ?
Cu2 O1 1.946(2) . ?
Cu2 O3 1.953(2) . ?
Cu2 O9 1.978(2) . ?
Cu2 N2 2.016(3) . ?
Cu2 O4 2.315(3) . ?
Cu3 O1 1.950(2) . ?
Cu3 O10 1.974(2) . ?
Cu3 O5 1.980(3) . ?
Cu3 N3 2.000(3) . ?
Cu3 O6 2.282(2) . ?
F1 C2 1.330(5) . ?
F2 C2 1.328(5) . ?
F3 C2 1.308(5) . ?
F4 C4 1.338(5) . ?
F5 C4 1.340(5) . ?
F6 C4 1.326(4) . ?
F7 C6 1.319(5) . ?
F8 C6 1.322(5) . ?
F9 C6 1.336(4) . ?
O1 H1O 0.813(19) . ?
O2 C1 1.217(4) . ?
O3 C1 1.280(4) . ?
O4 C3 1.228(4) . ?
O5 C3 1.253(4) . ?
O6 C5 1.237(4) . ?
O7 C5 1.261(4) . ?
O8 C10 1.426(4) . ?
O9 C14 1.420(4) . ?
O10 C18 1.427(4) . ?
O11 C22 1.431(4) . ?
O11 C19 1.436(5) . ?
N1 C7 1.485(5) . ?
N1 C9 1.489(5) . ?
N1 C8 1.489(5) . ?
N2 C12 1.475(4) . ?
N2 C11 1.484(5) . ?
N2 C13 1.499(4) . ?
N3 C16 1.472(5) . ?
N3 C17 1.486(4) . ?
N3 C15 1.491(4) . ?
C1 C2 1.525(5) . ?
C3 C4 1.547(5) . ?
C5 C6 1.548(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.498(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.510(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.521(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.503(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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
O10 Zn1 O8 98.91(10) . . ?
O10 Zn1 O9 98.12(10) . . ?
O8 Zn1 O9 97.35(10) . . ?
O10 Zn1 Cl1 115.89(7) . . ?
O8 Zn1 Cl1 121.26(7) . . ?
O9 Zn1 Cl1 120.63(7) . . ?
O10 Zn1 Cu1 60.73(7) . . ?
O8 Zn1 Cu1 38.53(7) . . ?
O9 Zn1 Cu1 96.95(7) . . ?
Cl1 Zn1 Cu1 141.65(3) . . ?
O8 Cu1 O1 87.98(10) . . ?
O8 Cu1 O7 172.25(10) . . ?
O1 Cu1 O7 93.25(10) . . ?
O8 Cu1 N1 86.36(11) . . ?
O1 Cu1 N1 171.90(11) . . ?
O7 Cu1 N1 91.60(11) . . ?
O8 Cu1 O2 86.15(10) . . ?
O1 Cu1 O2 84.53(9) . . ?
O7 Cu1 O2 101.58(10) . . ?
N1 Cu1 O2 100.84(11) . . ?
O8 Cu1 Zn1 38.85(7) . . ?
O1 Cu1 Zn1 72.73(7) . . ?
O7 Cu1 Zn1 134.60(7) . . ?
N1 Cu1 Zn1 99.28(8) . . ?
O2 Cu1 Zn1 119.03(6) . . ?
O1 Cu2 O3 94.98(10) . . ?
O1 Cu2 O9 89.81(10) . . ?
O3 Cu2 O9 160.35(10) . . ?
O1 Cu2 N2 173.63(11) . . ?
O3 Cu2 N2 91.02(11) . . ?
O9 Cu2 N2 85.23(11) . . ?
O1 Cu2 O4 85.50(9) . . ?
O3 Cu2 O4 103.03(10) . . ?
O9 Cu2 O4 96.33(10) . . ?
N2 Cu2 O4 91.07(10) . . ?
O1 Cu3 O10 89.09(10) . . ?
O1 Cu3 O5 92.42(10) . . ?
O10 Cu3 O5 168.60(10) . . ?
O1 Cu3 N3 173.69(11) . . ?
O10 Cu3 N3 84.85(11) . . ?
O5 Cu3 N3 93.19(11) . . ?
O1 Cu3 O6 87.68(10) . . ?
O10 Cu3 O6 93.00(9) . . ?
O5 Cu3 O6 98.35(10) . . ?
N3 Cu3 O6 94.37(11) . . ?
Cu2 O1 Cu3 110.86(12) . . ?
Cu2 O1 Cu1 113.39(11) . . ?
Cu3 O1 Cu1 108.29(11) . . ?
Cu2 O1 H1O 122(4) . . ?
Cu3 O1 H1O 101(4) . . ?
Cu1 O1 H1O 100(4) . . ?
C1 O2 Cu1 125.9(2) . . ?
C1 O3 Cu2 127.7(2) . . ?
C3 O4 Cu2 124.6(2) . . ?
C3 O5 Cu3 127.3(2) . . ?
C5 O6 Cu3 125.5(2) . . ?
C5 O7 Cu1 127.2(2) . . ?
C10 O8 Cu1 108.2(2) . . ?
C10 O8 Zn1 121.8(2) . . ?
Cu1 O8 Zn1 102.62(11) . . ?
C14 O9 Zn1 119.9(2) . . ?
C14 O9 Cu2 112.4(2) . . ?
Zn1 O9 Cu2 105.38(11) . . ?
C18 O10 Zn1 118.08(19) . . ?
C18 O10 Cu3 112.9(2) . . ?
Zn1 O10 Cu3 105.97(11) . . ?
C22 O11 C19 109.2(3) . . ?
C7 N1 C9 109.6(3) . . ?
C7 N1 C8 109.2(3) . . ?
C9 N1 C8 110.8(3) . . ?
C7 N1 Cu1 112.5(2) . . ?
C9 N1 Cu1 105.3(2) . . ?
C8 N1 Cu1 109.4(2) . . ?
C12 N2 C11 109.4(3) . . ?
C12 N2 C13 109.7(3) . . ?
C11 N2 C13 111.4(3) . . ?
C12 N2 Cu2 114.1(2) . . ?
C11 N2 Cu2 109.5(2) . . ?
C13 N2 Cu2 102.7(2) . . ?
C16 N3 C17 109.8(3) . . ?
C16 N3 C15 109.3(3) . . ?
C17 N3 C15 111.7(3) . . ?
C16 N3 Cu3 114.6(2) . . ?
C17 N3 Cu3 102.9(2) . . ?
C15 N3 Cu3 108.4(2) . . ?
O2 C1 O3 130.8(3) . . ?
O2 C1 C2 118.4(3) . . ?
O3 C1 C2 110.9(3) . . ?
F3 C2 F2 107.0(3) . . ?
F3 C2 F1 108.0(4) . . ?
F2 C2 F1 104.1(4) . . ?
F3 C2 C1 112.6(3) . . ?
F2 C2 C1 112.9(3) . . ?
F1 C2 C1 111.7(3) . . ?
O4 C3 O5 131.9(3) . . ?
O4 C3 C4 115.0(3) . . ?
O5 C3 C4 113.0(3) . . ?
F6 C4 F4 106.1(3) . . ?
F6 C4 F5 107.5(3) . . ?
F4 C4 F5 106.7(3) . . ?
F6 C4 C3 113.7(3) . . ?
F4 C4 C3 112.6(3) . . ?
F5 C4 C3 109.8(3) . . ?
O6 C5 O7 131.0(3) . . ?
O6 C5 C6 116.6(3) . . ?
O7 C5 C6 112.4(3) . . ?
F7 C6 F8 107.7(3) . . ?
F7 C6 F9 106.6(3) . . ?
F8 C6 F9 107.4(3) . . ?
F7 C6 C5 112.8(3) . . ?
F8 C6 C5 109.6(3) . . ?
F9 C6 C5 112.5(3) . . ?
N1 C9 C10 109.5(3) . . ?
N1 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O8 C10 C9 108.0(3) . . ?
O8 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O8 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N2 C13 C14 109.5(3) . . ?
N2 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N2 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O9 C14 C13 109.5(3) . . ?
O9 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O9 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N3 C17 C18 110.0(3) . . ?
N3 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
N3 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O10 C18 C17 109.0(3) . . ?
O10 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
O10 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O11 C19 C20 107.1(3) . . ?
O11 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O11 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
C21 C20 C19 103.1(3) . . ?
C21 C20 H20A 111.1 . . ?
C19 C20 H20A 111.1 . . ?
C21 C20 H20B 111.1 . . ?
C19 C20 H20B 111.1 . . ?
H20A C20 H20B 109.1 . . ?
C20 C21 C22 102.7(3) . . ?
C20 C21 H21A 111.2 . . ?
C22 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C22 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
O11 C22 C21 104.7(3) . . ?
O11 C22 H22A 110.8 . . ?
C21 C22 H22A 110.8 . . ?
O11 C22 H22B 110.8 . . ?
C21 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?

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
O10 Zn1 Cu1 O8 -171.48(13) . . . . ?
O9 Zn1 Cu1 O8 93.08(13) . . . . ?
Cl1 Zn1 Cu1 O8 -75.84(12) . . . . ?
O10 Zn1 Cu1 O1 79.42(11) . . . . ?
O8 Zn1 Cu1 O1 -109.10(13) . . . . ?
O9 Zn1 Cu1 O1 -16.02(10) . . . . ?
Cl1 Zn1 Cu1 O1 175.06(8) . . . . ?
O10 Zn1 Cu1 O7 2.32(13) . . . . ?
O8 Zn1 Cu1 O7 173.80(15) . . . . ?
O9 Zn1 Cu1 O7 -93.11(13) . . . . ?
Cl1 Zn1 Cu1 O7 97.96(11) . . . . ?
O10 Zn1 Cu1 N1 -99.26(12) . . . . ?
O8 Zn1 Cu1 N1 72.22(14) . . . . ?
O9 Zn1 Cu1 N1 165.30(11) . . . . ?
Cl1 Zn1 Cu1 N1 -3.62(10) . . . . ?
O10 Zn1 Cu1 O2 152.76(11) . . . . ?
O8 Zn1 Cu1 O2 -35.76(13) . . . . ?
O9 Zn1 Cu1 O2 57.32(10) . . . . ?
Cl1 Zn1 Cu1 O2 -111.60(8) . . . . ?
O3 Cu2 O1 Cu3 -168.34(12) . . . . ?
O9 Cu2 O1 Cu3 30.74(12) . . . . ?
N2 Cu2 O1 Cu3 -8.1(10) . . . . ?
O4 Cu2 O1 Cu3 -65.62(12) . . . . ?
O3 Cu2 O1 Cu1 69.61(13) . . . . ?
O9 Cu2 O1 Cu1 -91.31(12) . . . . ?
N2 Cu2 O1 Cu1 -130.1(9) . . . . ?
O4 Cu2 O1 Cu1 172.32(13) . . . . ?
O10 Cu3 O1 Cu2 -96.06(12) . . . . ?
O5 Cu3 O1 Cu2 72.64(12) . . . . ?
N3 Cu3 O1 Cu2 -79.9(10) . . . . ?
O6 Cu3 O1 Cu2 170.90(12) . . . . ?
O10 Cu3 O1 Cu1 28.93(12) . . . . ?
O5 Cu3 O1 Cu1 -162.38(12) . . . . ?
N3 Cu3 O1 Cu1 45.1(11) . . . . ?
O6 Cu3 O1 Cu1 -64.11(11) . . . . ?
O8 Cu1 O1 Cu2 23.66(12) . . . . ?
O7 Cu1 O1 Cu2 -164.00(12) . . . . ?
N1 Cu1 O1 Cu2 69.3(8) . . . . ?
O2 Cu1 O1 Cu2 -62.66(12) . . . . ?
Zn1 Cu1 O1 Cu2 60.04(9) . . . . ?
O8 Cu1 O1 Cu3 -99.81(12) . . . . ?
O7 Cu1 O1 Cu3 72.53(12) . . . . ?
N1 Cu1 O1 Cu3 -54.2(9) . . . . ?
O2 Cu1 O1 Cu3 173.87(12) . . . . ?
Zn1 Cu1 O1 Cu3 -63.43(9) . . . . ?
O8 Cu1 O2 C1 -50.9(3) . . . . ?
O1 Cu1 O2 C1 37.4(3) . . . . ?
O7 Cu1 O2 C1 129.6(3) . . . . ?
N1 Cu1 O2 C1 -136.4(3) . . . . ?
Zn1 Cu1 O2 C1 -29.3(3) . . . . ?
O1 Cu2 O3 C1 -39.3(3) . . . . ?
O9 Cu2 O3 C1 64.2(4) . . . . ?
N2 Cu2 O3 C1 142.8(3) . . . . ?
O4 Cu2 O3 C1 -125.8(3) . . . . ?
O1 Cu2 O4 C3 24.4(3) . . . . ?
O3 Cu2 O4 C3 118.5(3) . . . . ?
O9 Cu2 O4 C3 -64.9(3) . . . . ?
N2 Cu2 O4 C3 -150.2(3) . . . . ?
O1 Cu3 O5 C3 -30.2(3) . . . . ?
O10 Cu3 O5 C3 67.2(6) . . . . ?
N3 Cu3 O5 C3 146.9(3) . . . . ?
O6 Cu3 O5 C3 -118.2(3) . . . . ?
O1 Cu3 O6 C5 30.6(3) . . . . ?
O10 Cu3 O6 C5 -58.4(3) . . . . ?
O5 Cu3 O6 C5 122.7(3) . . . . ?
N3 Cu3 O6 C5 -143.4(3) . . . . ?
O8 Cu1 O7 C5 57.6(9) . . . . ?
O1 Cu1 O7 C5 -41.4(3) . . . . ?
N1 Cu1 O7 C5 132.2(3) . . . . ?
O2 Cu1 O7 C5 -126.4(3) . . . . ?
Zn1 Cu1 O7 C5 27.4(3) . . . . ?
O1 Cu1 O8 C10 -165.5(2) . . . . ?
O7 Cu1 O8 C10 95.2(8) . . . . ?
N1 Cu1 O8 C10 20.3(2) . . . . ?
O2 Cu1 O8 C10 -80.8(2) . . . . ?
Zn1 Cu1 O8 C10 130.0(2) . . . . ?
O1 Cu1 O8 Zn1 64.54(11) . . . . ?
O7 Cu1 O8 Zn1 -34.7(8) . . . . ?
N1 Cu1 O8 Zn1 -109.67(12) . . . . ?
O2 Cu1 O8 Zn1 149.20(11) . . . . ?
O10 Zn1 O8 C10 -113.5(2) . . . . ?
O9 Zn1 O8 C10 147.0(2) . . . . ?
Cl1 Zn1 O8 C10 14.2(3) . . . . ?
Cu1 Zn1 O8 C10 -121.1(3) . . . . ?
O10 Zn1 O8 Cu1 7.52(12) . . . . ?
O9 Zn1 O8 Cu1 -91.94(11) . . . . ?
Cl1 Zn1 O8 Cu1 135.27(7) . . . . ?
O10 Zn1 O9 C14 144.7(2) . . . . ?
O8 Zn1 O9 C14 -115.1(2) . . . . ?
Cl1 Zn1 O9 C14 18.1(3) . . . . ?
Cu1 Zn1 O9 C14 -154.0(2) . . . . ?
O10 Zn1 O9 Cu2 -87.44(12) . . . . ?
O8 Zn1 O9 Cu2 12.71(12) . . . . ?
Cl1 Zn1 O9 Cu2 145.91(7) . . . . ?
Cu1 Zn1 O9 Cu2 -26.13(10) . . . . ?
O1 Cu2 O9 C14 -170.1(2) . . . . ?
O3 Cu2 O9 C14 85.4(4) . . . . ?
N2 Cu2 O9 C14 5.9(2) . . . . ?
O4 Cu2 O9 C14 -84.7(2) . . . . ?
O1 Cu2 O9 Zn1 57.65(12) . . . . ?
O3 Cu2 O9 Zn1 -46.8(3) . . . . ?
N2 Cu2 O9 Zn1 -126.36(13) . . . . ?
O4 Cu2 O9 Zn1 143.09(11) . . . . ?
O8 Zn1 O10 C18 146.6(2) . . . . ?
O9 Zn1 O10 C18 -114.6(2) . . . . ?
Cl1 Zn1 O10 C18 15.3(2) . . . . ?
Cu1 Zn1 O10 C18 152.0(2) . . . . ?
O8 Zn1 O10 Cu3 -85.66(11) . . . . ?
O9 Zn1 O10 Cu3 13.15(12) . . . . ?
Cl1 Zn1 O10 Cu3 143.03(7) . . . . ?
Cu1 Zn1 O10 Cu3 -80.30(9) . . . . ?
O1 Cu3 O10 C18 -171.2(2) . . . . ?
O5 Cu3 O10 C18 91.1(5) . . . . ?
N3 Cu3 O10 C18 10.6(2) . . . . ?
O6 Cu3 O10 C18 -83.5(2) . . . . ?
O1 Cu3 O10 Zn1 58.11(11) . . . . ?
O5 Cu3 O10 Zn1 -39.6(6) . . . . ?
N3 Cu3 O10 Zn1 -120.13(13) . . . . ?
O6 Cu3 O10 Zn1 145.74(11) . . . . ?
O8 Cu1 N1 C7 127.2(2) . . . . ?
O1 Cu1 N1 C7 81.5(9) . . . . ?
O7 Cu1 N1 C7 -45.3(2) . . . . ?
O2 Cu1 N1 C7 -147.4(2) . . . . ?
Zn1 Cu1 N1 C7 90.4(2) . . . . ?
O8 Cu1 N1 C9 7.9(2) . . . . ?
O1 Cu1 N1 C9 -37.9(9) . . . . ?
O7 Cu1 N1 C9 -164.6(2) . . . . ?
O2 Cu1 N1 C9 93.2(2) . . . . ?
Zn1 Cu1 N1 C9 -28.9(2) . . . . ?
O8 Cu1 N1 C8 -111.2(2) . . . . ?
O1 Cu1 N1 C8 -157.0(7) . . . . ?
O7 Cu1 N1 C8 76.2(2) . . . . ?
O2 Cu1 N1 C8 -25.9(2) . . . . ?
Zn1 Cu1 N1 C8 -148.0(2) . . . . ?
O1 Cu2 N2 C12 -108.5(9) . . . . ?
O3 Cu2 N2 C12 51.8(2) . . . . ?
O9 Cu2 N2 C12 -147.5(3) . . . . ?
O4 Cu2 N2 C12 -51.2(2) . . . . ?
O1 Cu2 N2 C11 128.5(9) . . . . ?
O3 Cu2 N2 C11 -71.2(2) . . . . ?
O9 Cu2 N2 C11 89.5(2) . . . . ?
O4 Cu2 N2 C11 -174.2(2) . . . . ?
O1 Cu2 N2 C13 10.0(11) . . . . ?
O3 Cu2 N2 C13 170.4(2) . . . . ?
O9 Cu2 N2 C13 -28.9(2) . . . . ?
O4 Cu2 N2 C13 67.3(2) . . . . ?
O1 Cu3 N3 C16 -167.1(9) . . . . ?
O10 Cu3 N3 C16 -150.9(3) . . . . ?
O5 Cu3 N3 C16 40.3(3) . . . . ?
O6 Cu3 N3 C16 -58.3(3) . . . . ?
O1 Cu3 N3 C17 -48.0(11) . . . . ?
O10 Cu3 N3 C17 -31.8(2) . . . . ?
O5 Cu3 N3 C17 159.5(2) . . . . ?
O6 Cu3 N3 C17 60.9(2) . . . . ?
O1 Cu3 N3 C15 70.5(11) . . . . ?
O10 Cu3 N3 C15 86.7(2) . . . . ?
O5 Cu3 N3 C15 -82.0(2) . . . . ?
O6 Cu3 N3 C15 179.3(2) . . . . ?
Cu1 O2 C1 O3 -16.3(5) . . . . ?
Cu1 O2 C1 C2 164.1(2) . . . . ?
Cu2 O3 C1 O2 17.6(6) . . . . ?
Cu2 O3 C1 C2 -162.8(2) . . . . ?
O2 C1 C2 F3 111.8(4) . . . . ?
O3 C1 C2 F3 -67.8(4) . . . . ?
O2 C1 C2 F2 -9.5(5) . . . . ?
O3 C1 C2 F2 170.9(3) . . . . ?
O2 C1 C2 F1 -126.4(4) . . . . ?
O3 C1 C2 F1 53.9(4) . . . . ?
Cu2 O4 C3 O5 15.7(6) . . . . ?
Cu2 O4 C3 C4 -166.4(2) . . . . ?
Cu3 O5 C3 O4 -12.3(6) . . . . ?
Cu3 O5 C3 C4 169.7(2) . . . . ?
O4 C3 C4 F6 153.7(3) . . . . ?
O5 C3 C4 F6 -28.0(5) . . . . ?
O4 C3 C4 F4 32.9(4) . . . . ?
O5 C3 C4 F4 -148.8(3) . . . . ?
O4 C3 C4 F5 -85.8(4) . . . . ?
O5 C3 C4 F5 92.5(4) . . . . ?
Cu3 O6 C5 O7 -1.2(5) . . . . ?
Cu3 O6 C5 C6 176.9(2) . . . . ?
Cu1 O7 C5 O6 7.9(6) . . . . ?
Cu1 O7 C5 C6 -170.3(2) . . . . ?
O6 C5 C6 F7 20.9(5) . . . . ?
O7 C5 C6 F7 -160.6(3) . . . . ?
O6 C5 C6 F8 -99.1(4) . . . . ?
O7 C5 C6 F8 79.4(4) . . . . ?
O6 C5 C6 F9 141.5(3) . . . . ?
O7 C5 C6 F9 -40.0(4) . . . . ?
C7 N1 C9 C10 -154.9(3) . . . . ?
C8 N1 C9 C10 84.5(4) . . . . ?
Cu1 N1 C9 C10 -33.6(3) . . . . ?
Cu1 O8 C10 C9 -44.1(3) . . . . ?
Zn1 O8 C10 C9 74.2(3) . . . . ?
N1 C9 C10 O8 52.7(4) . . . . ?
C12 N2 C13 C14 168.9(3) . . . . ?
C11 N2 C13 C14 -69.9(4) . . . . ?
Cu2 N2 C13 C14 47.2(3) . . . . ?
Zn1 O9 C14 C13 144.1(2) . . . . ?
Cu2 O9 C14 C13 19.6(4) . . . . ?
N2 C13 C14 O9 -45.5(4) . . . . ?
C16 N3 C17 C18 170.3(3) . . . . ?
C15 N3 C17 C18 -68.3(4) . . . . ?
Cu3 N3 C17 C18 47.8(3) . . . . ?
Zn1 O10 C18 C17 138.1(2) . . . . ?
Cu3 O10 C18 C17 13.8(3) . . . . ?
N3 C17 C18 O10 -41.8(4) . . . . ?
C22 O11 C19 C20 3.1(5) . . . . ?
O11 C19 C20 C21 19.4(5) . . . . ?
C19 C20 C21 C22 -33.1(4) . . . . ?
C19 O11 C22 C21 -24.4(4) . . . . ?
C20 C21 C22 O11 35.9(4) . . . . ?

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
O1 H1O O11 0.813(19) 1.95(3) 2.724(3) 159(5) 3_445

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.118