# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Guang-Xiang Liu'
_publ_contact_author_email       LIUGX@LIVE.COM

_publ_section_title              
;
Zn(II) and Cu(II) coordination polymers assembled from
V-shaped tetracarboxylate ligands and N-donor ancillary ligands:
syntheses, structures and properties
;
loop_
_publ_author_name
'Guang-Xiang Liu.'
'Rong-Yi Huang.'
'Liang-Fang Huang.'
'Xiao-Ming Ren.'

# Attachment 'CCE80315.cif'

data_CCDC001
_database_code_depnum_ccdc_archive 'CCDC 681787'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H22 N4 O10 S Zn2, 2 (H2 O)'
_chemical_formula_sum            'C40 H26 N4 O12 S Zn2'
_chemical_formula_weight         917.45

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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   'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'

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

_cell_length_a                   5.805(5)
_cell_length_b                   26.19(2)
_cell_length_c                   12.117(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.596(14)
_cell_angle_gamma                90.00
_cell_volume                     1841(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1790
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      22.47

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex 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            9051
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3305
_reflns_number_gt                2120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0520P)²+0.0000P] where P=(Fo²+2Fc²)/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         3305
_refine_ls_number_parameters     278
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.1825
_refine_ls_wR_factor_gt          0.1718
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_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 0.67030(12) 0.05178(3) 0.10854(6) 0.0262(3) Uani 1 1 d . . .
N1 N 0.5654(9) 0.1039(2) 0.2287(4) 0.0285(12) Uani 1 1 d . . .
N2 N 0.9411(10) 0.0435(2) 0.2372(4) 0.0324(13) Uani 1 1 d . . .
O1 O 0.3607(7) 0.06207(17) 0.0234(3) 0.0323(11) Uani 1 1 d . . .
O2 O 0.3770(8) 0.02274(17) -0.1398(4) 0.0361(11) Uani 1 1 d . . .
O3 O -0.1447(7) 0.07069(19) -0.0201(3) 0.0340(11) Uani 1 1 d . . .
O4 O -0.1339(12) 0.1482(2) 0.0535(5) 0.077(2) Uani 1 1 d . . .
O5 O -0.1963(11) 0.2500 -0.3381(5) 0.0337(15) Uani 1 2 d S . .
O6 O 0.1792(12) 0.2500 -0.4308(5) 0.0382(17) Uani 1 2 d S . .
O1W O 0.068(3) 0.2500 0.0963(13) 0.120(5) Uani 1 2 d SD . .
O2W O 0.523(3) 0.2500 0.9741(13) 0.217(10) Uani 1 2 d S . .
S1 S 0.0508(4) 0.2500 -0.33078(18) 0.0271(5) Uani 1 2 d S . .
C1 C 0.3397(10) 0.0606(3) -0.0786(5) 0.0281(15) Uani 1 1 d . . .
C2 C 0.2667(10) 0.1087(2) -0.1386(5) 0.0240(14) Uani 1 1 d . . .
C3 C 0.4064(11) 0.1277(3) -0.2206(5) 0.0320(16) Uani 1 1 d . . .
H3 H 0.5413 0.1107 -0.2378 0.038 Uiso 1 1 calc R . .
C4 C 0.3449(11) 0.1719(2) -0.2766(5) 0.0290(15) Uani 1 1 d . . .
H4 H 0.4400 0.1850 -0.3302 0.035 Uiso 1 1 calc R . .
C5 C 0.1386(11) 0.1968(2) -0.2523(5) 0.0260(14) Uani 1 1 d . . .
C6 C 0.0000(11) 0.1783(2) -0.1688(5) 0.0273(14) Uani 1 1 d . . .
H6 H -0.1362 0.1950 -0.1524 0.033 Uiso 1 1 calc R . .
C7 C 0.0652(11) 0.1351(2) -0.1108(5) 0.0279(15) Uani 1 1 d . . .
C8 C -0.0866(12) 0.1170(3) -0.0173(6) 0.0340(16) Uani 1 1 d . . .
C9 C 0.3919(14) 0.1367(3) 0.2186(6) 0.0422(18) Uani 1 1 d . . .
H9 H 0.2995 0.1360 0.1547 0.051 Uiso 1 1 calc R . .
C10 C 0.3433(14) 0.1721(3) 0.3006(6) 0.051(2) Uani 1 1 d . . .
H10 H 0.2237 0.1954 0.2898 0.062 Uiso 1 1 calc R . .
C11 C 0.4709(14) 0.1726(3) 0.3962(6) 0.053(2) Uani 1 1 d . . .
H11 H 0.4337 0.1950 0.4525 0.063 Uiso 1 1 calc R . .
C12 C 0.6595(13) 0.1392(3) 0.4100(6) 0.0418(18) Uani 1 1 d . . .
C13 C 0.8032(14) 0.1365(3) 0.5066(6) 0.053(2) Uani 1 1 d . . .
H13 H 0.7759 0.1584 0.5652 0.064 Uiso 1 1 calc R . .
C14 C 0.9753(15) 0.1034(4) 0.5148(6) 0.056(2) Uani 1 1 d . . .
H14 H 1.0617 0.1015 0.5805 0.067 Uiso 1 1 calc R . .
C15 C 1.0323(13) 0.0702(3) 0.4239(5) 0.0408(18) Uani 1 1 d . . .
C16 C 1.2247(13) 0.0357(3) 0.4243(6) 0.0464(19) Uani 1 1 d . . .
H16 H 1.3223 0.0331 0.4862 0.056 Uiso 1 1 calc R . .
C17 C 1.2622(13) 0.0074(3) 0.3342(6) 0.045(2) Uani 1 1 d . . .
H17 H 1.3853 -0.0153 0.3344 0.054 Uiso 1 1 calc R . .
C18 C 1.1196(12) 0.0116(3) 0.2409(6) 0.0342(16) Uani 1 1 d . . .
H18 H 1.1494 -0.0084 0.1794 0.041 Uiso 1 1 calc R . .
C19 C 0.8967(11) 0.0723(2) 0.3277(5) 0.0291(15) Uani 1 1 d . . .
C20 C 0.7034(11) 0.1056(2) 0.3205(5) 0.0297(15) Uani 1 1 d . . .
H1WA H 0.032(18) 0.280(2) 0.071(9) 0.11(4) Uiso 1 1 d D . .


_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 O3 1.980(4) 1_655 ?
Zn1 O2 2.008(5) 3_655 ?
Zn1 O1 2.065(4) . ?
Zn1 N1 2.099(5) . ?
Zn1 N2 2.193(6) . ?
N1 C9 1.326(9) . ?
N1 C20 1.353(8) . ?
N2 C18 1.331(8) . ?
N2 C19 1.361(8) . ?
O1 C1 1.240(7) . ?
O2 C1 1.260(8) . ?
O2 Zn1 2.008(5) 3_655 ?
O3 C8 1.259(8) . ?
O3 Zn1 1.980(4) 1_455 ?
O4 C8 1.221(8) . ?
O5 S1 1.435(7) . ?
O6 S1 1.440(7) . ?
O1W H1WA 0.86(2) . ?
S1 C5 1.754(6) . ?
S1 C5 1.754(6) 4_565 ?
C1 C2 1.510(8) . ?
C2 C3 1.392(9) . ?
C2 C7 1.408(8) . ?
C3 C4 1.383(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(8) . ?
C6 C7 1.378(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.531(9) . ?
C9 C10 1.394(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.357(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.420(10) . ?
C12 C20 1.425(9) . ?
C13 C14 1.324(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.450(11) . ?
C14 H14 0.9300 . ?
C15 C19 1.389(9) . ?
C15 C16 1.436(10) . ?
C16 C17 1.343(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.423(9) . ?

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
O3 Zn1 O2 118.1(2) 1_655 3_655 ?
O3 Zn1 O1 93.31(18) 1_655 . ?
O2 Zn1 O1 95.71(18) 3_655 . ?
O3 Zn1 N1 123.9(2) 1_655 . ?
O2 Zn1 N1 117.2(2) 3_655 . ?
O1 Zn1 N1 89.80(19) . . ?
O3 Zn1 N2 101.0(2) 1_655 . ?
O2 Zn1 N2 82.48(19) 3_655 . ?
O1 Zn1 N2 164.70(19) . . ?
N1 Zn1 N2 77.7(2) . . ?
C9 N1 C20 119.1(6) . . ?
C9 N1 Zn1 126.2(5) . . ?
C20 N1 Zn1 114.5(4) . . ?
C18 N2 C19 119.0(6) . . ?
C18 N2 Zn1 128.9(4) . . ?
C19 N2 Zn1 111.7(4) . . ?
C1 O1 Zn1 123.7(4) . . ?
C1 O2 Zn1 128.8(4) . 3_655 ?
C8 O3 Zn1 111.7(4) . 1_455 ?
O5 S1 O6 119.2(4) . . ?
O5 S1 C5 108.0(3) . . ?
O6 S1 C5 107.9(3) . . ?
O5 S1 C5 108.0(3) . 4_565 ?
O6 S1 C5 107.9(3) . 4_565 ?
C5 S1 C5 105.1(4) . 4_565 ?
O1 C1 O2 126.7(6) . . ?
O1 C1 C2 118.2(6) . . ?
O2 C1 C2 115.1(5) . . ?
C3 C2 C7 120.0(6) . . ?
C3 C2 C1 118.7(6) . . ?
C7 C2 C1 121.3(6) . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 S1 120.3(5) . . ?
C4 C5 S1 119.6(5) . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0(6) . . ?
C6 C7 C8 118.4(6) . . ?
C2 C7 C8 121.6(6) . . ?
O4 C8 O3 126.8(7) . . ?
O4 C8 C7 117.2(6) . . ?
O3 C8 C7 116.0(6) . . ?
N1 C9 C10 122.2(7) . . ?
N1 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.0(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 124.5(7) . . ?
C11 C12 C20 116.6(7) . . ?
C13 C12 C20 118.9(7) . . ?
C14 C13 C12 121.3(7) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C19 C15 C16 116.7(6) . . ?
C19 C15 C14 118.6(7) . . ?
C16 C15 C14 124.7(6) . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.8(7) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N2 C18 C17 121.6(6) . . ?
N2 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
N2 C19 C15 122.6(6) . . ?
N2 C19 C20 117.2(5) . . ?
C15 C19 C20 120.2(6) . . ?
N1 C20 C19 118.6(5) . . ?
N1 C20 C12 122.1(6) . . ?
C19 C20 C12 119.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.140

#===================================

data_CCDC002
_database_code_depnum_ccdc_archive 'CCDC 681788'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H24 F6 N4 O9 Zn2, H2 O'
_chemical_formula_sum            'C43 H26 F6 N4 O10 Zn2'
_chemical_formula_weight         1003.42

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'
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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.6202(12)
_cell_length_b                   13.3522(13)
_cell_length_c                   24.748(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0280(10)
_cell_angle_gamma                90.00
_cell_volume                     4138.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6903
_exptl_absorpt_correction_T_max  0.7704
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex 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            20167
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.10
_reflns_number_total             7328
_reflns_number_gt                6276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0681P)²+1.9701P] where P=(Fo²+2Fc²)/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         7328
_refine_ls_number_parameters     591
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.14492(2) 0.56263(2) 0.355189(11) 0.03421(10) Uani 1 1 d . . .
Zn2 Zn 0.26223(2) 0.16019(2) 0.379202(12) 0.03738(10) Uani 1 1 d . . .
N1 N 0.09173(16) 0.70950(15) 0.33601(8) 0.0344(5) Uani 1 1 d . . .
N2 N 0.11708(17) 0.60896(16) 0.43088(8) 0.0366(5) Uani 1 1 d . . .
N3 N 0.28961(17) 0.01611(16) 0.34339(9) 0.0370(5) Uani 1 1 d . . .
N4 N 0.2983(2) 0.07034(17) 0.44759(10) 0.0560(7) Uani 1 1 d . . .
O1 O 0.05423(16) 0.49018(15) 0.29922(9) 0.0505(5) Uani 1 1 d . . .
O2 O 0.04262(19) 0.38404(16) 0.36694(9) 0.0610(6) Uani 1 1 d . . .
O3 O 0.13837(18) 0.18827(18) 0.32531(9) 0.0605(6) Uani 1 1 d . . .
O4 O 0.0017(2) 0.14631(19) 0.37006(10) 0.0722(7) Uani 1 1 d . . .
O5 O 0.20585(15) 0.05928(16) 0.16300(8) 0.0503(5) Uani 1 1 d . . .
O6 O 0.2055(2) -0.05100(16) 0.09744(12) 0.0758(8) Uani 1 1 d . . .
O7 O 0.13953(19) -0.24403(16) 0.15091(9) 0.0587(6) Uani 1 1 d . . .
O8 O 0.0415(3) -0.2584(4) 0.07424(19) 0.175(3) Uani 1 1 d . . .
O1W O 0.20325(18) 0.27477(15) 0.43247(8) 0.0480(5) Uani 1 1 d D . .
O2W O 0.72191(18) 0.62073(15) 0.13685(8) 0.367(7) Uani 1 1 d R . .
C1 C 0.0257(2) 0.4072(2) 0.31833(13) 0.0442(7) Uani 1 1 d . . .
C2 C -0.0321(2) 0.33702(19) 0.27684(11) 0.0370(6) Uani 1 1 d . . .
C3 C -0.0875(2) 0.37311(19) 0.22957(12) 0.0432(6) Uani 1 1 d . . .
H3 H -0.0893 0.4418 0.2233 0.052 Uiso 1 1 calc R . .
C4 C -0.1408(2) 0.30964(19) 0.19106(11) 0.0406(6) Uani 1 1 d . . .
H4 H -0.1794 0.3360 0.1599 0.049 Uiso 1 1 calc R . .
C5 C -0.13659(18) 0.20706(18) 0.19901(10) 0.0324(5) Uani 1 1 d . . .
C6 C -0.08204(19) 0.17031(18) 0.24662(11) 0.0359(6) Uani 1 1 d . . .
H6 H -0.0808 0.1016 0.2528 0.043 Uiso 1 1 calc R . .
C7 C -0.02892(19) 0.23352(19) 0.28545(10) 0.0358(5) Uani 1 1 d . . .
C8 C 0.0410(3) 0.1859(2) 0.33227(12) 0.0458(7) Uani 1 1 d . . .
C9 C 0.1603(2) -0.0084(2) 0.13224(11) 0.0406(6) Uani 1 1 d . . .
C10 C 0.04543(19) -0.03093(18) 0.13830(10) 0.0331(5) Uani 1 1 d . . .
C11 C -0.01909(19) 0.04816(18) 0.14970(10) 0.0329(5) Uani 1 1 d . . .
H11 H 0.0112 0.1113 0.1557 0.039 Uiso 1 1 calc R . .
C12 C -0.12786(19) 0.03617(18) 0.15247(10) 0.0331(5) Uani 1 1 d . . .
C13 C -0.1705(2) -0.0592(2) 0.14527(12) 0.0445(7) Uani 1 1 d . . .
H13 H -0.2425 -0.0698 0.1480 0.053 Uiso 1 1 calc R . .
C14 C -0.1065(2) -0.1385(2) 0.13411(13) 0.0501(7) Uani 1 1 d . . .
H14 H -0.1367 -0.2019 0.1292 0.060 Uiso 1 1 calc R . .
C15 C 0.0008(2) -0.1268(2) 0.13000(11) 0.0404(6) Uani 1 1 d . . .
C16 C 0.0654(3) -0.2163(2) 0.11698(14) 0.0561(8) Uani 1 1 d . . .
C17 C -0.3012(2) 0.1075(2) 0.18029(13) 0.0480(7) Uani 1 1 d . . .
C18 C -0.19530(19) 0.13140(19) 0.15844(11) 0.0357(6) Uani 1 1 d . . .
C19 C -0.2204(2) 0.1751(2) 0.10056(12) 0.0470(7) Uani 1 1 d . . .
C20 C 0.0746(2) 0.7559(2) 0.28853(12) 0.0457(7) Uani 1 1 d . . .
H20 H 0.0891 0.7223 0.2574 0.055 Uiso 1 1 calc R . .
C21 C 0.0356(3) 0.8536(2) 0.28364(14) 0.0590(8) Uani 1 1 d . . .
H21 H 0.0232 0.8838 0.2496 0.071 Uiso 1 1 calc R . .
C22 C 0.0159(3) 0.9043(2) 0.32869(15) 0.0649(9) Uani 1 1 d . . .
H22 H -0.0080 0.9702 0.3258 0.078 Uiso 1 1 calc R . .
C23 C 0.0317(3) 0.8575(2) 0.37976(13) 0.0508(7) Uani 1 1 d . . .
C24 C 0.0101(4) 0.9035(2) 0.42934(16) 0.0737(11) Uani 1 1 d . . .
H24 H -0.0131 0.9696 0.4288 0.088 Uiso 1 1 calc R . .
C25 C 0.0223(3) 0.8537(3) 0.47641(16) 0.0723(10) Uani 1 1 d . . .
H25 H 0.0065 0.8854 0.5079 0.087 Uiso 1 1 calc R . .
C26 C 0.0596(3) 0.7518(2) 0.47923(12) 0.0500(7) Uani 1 1 d . . .
C27 C 0.0725(3) 0.6951(3) 0.52761(13) 0.0628(9) Uani 1 1 d . . .
H27 H 0.0579 0.7235 0.5602 0.075 Uiso 1 1 calc R . .
C28 C 0.1062(3) 0.5989(3) 0.52632(13) 0.0646(9) Uani 1 1 d . . .
H28 H 0.1145 0.5606 0.5580 0.078 Uiso 1 1 calc R . .
C29 C 0.1285(3) 0.5574(2) 0.47675(12) 0.0532(7) Uani 1 1 d . . .
H29 H 0.1520 0.4914 0.4762 0.064 Uiso 1 1 calc R . .
C30 C 0.0833(2) 0.70497(18) 0.43174(10) 0.0353(5) Uani 1 1 d . . .
C31 C 0.0693(2) 0.75852(18) 0.38133(10) 0.0353(5) Uani 1 1 d . . .
C32 C 0.2782(2) -0.0110(2) 0.29152(11) 0.0451(6) Uani 1 1 d . . .
H32 H 0.2579 0.0372 0.2651 0.054 Uiso 1 1 calc R . .
C33 C 0.2954(2) -0.1088(2) 0.27480(12) 0.0498(7) Uani 1 1 d . . .
H33 H 0.2852 -0.1251 0.2380 0.060 Uiso 1 1 calc R . .
C34 C 0.3271(2) -0.1802(2) 0.31274(12) 0.0471(7) Uani 1 1 d . . .
H34 H 0.3408 -0.2452 0.3020 0.056 Uiso 1 1 calc R . .
C35 C 0.3389(2) -0.1547(2) 0.36799(12) 0.0419(6) Uani 1 1 d . . .
C36 C 0.3697(3) -0.2242(2) 0.41116(14) 0.0562(8) Uani 1 1 d . . .
H36 H 0.3834 -0.2904 0.4027 0.067 Uiso 1 1 calc R . .
C37 C 0.3791(3) -0.1958(2) 0.46340(14) 0.0681(10) Uani 1 1 d . . .
H37 H 0.4004 -0.2424 0.4905 0.082 Uiso 1 1 calc R . .
C38 C 0.3570(3) -0.0952(2) 0.47838(13) 0.0652(9) Uani 1 1 d . . .
C39 C 0.3645(6) -0.0616(3) 0.53159(16) 0.125(2) Uani 1 1 d . . .
H39 H 0.3871 -0.1048 0.5602 0.150 Uiso 1 1 calc R . .
C40 C 0.3385(7) 0.0353(3) 0.54189(17) 0.155(3) Uani 1 1 d . . .
H40 H 0.3426 0.0584 0.5775 0.186 Uiso 1 1 calc R . .
C41 C 0.3060(5) 0.0989(3) 0.49875(14) 0.107(2) Uani 1 1 d . . .
H41 H 0.2888 0.1647 0.5064 0.128 Uiso 1 1 calc R . .
C42 C 0.3245(2) -0.0257(2) 0.43709(11) 0.0452(7) Uani 1 1 d . . .
C43 C 0.3185(2) -0.05534(18) 0.38125(11) 0.0356(5) Uani 1 1 d . . .
F1 F -0.28600(15) 0.04969(15) 0.22400(8) 0.0644(5) Uani 1 1 d . . .
F2 F -0.37184(13) 0.06130(15) 0.14393(9) 0.0654(5) Uani 1 1 d . . .
F3 F -0.34938(13) 0.19079(15) 0.19505(9) 0.0694(6) Uani 1 1 d . . .
F4 F -0.25497(17) 0.10496(14) 0.06408(7) 0.0667(5) Uani 1 1 d . . .
F5 F -0.29543(15) 0.24662(14) 0.09679(8) 0.0647(5) Uani 1 1 d . . .
F6 F -0.13383(14) 0.21515(13) 0.08387(7) 0.0559(4) Uani 1 1 d . . .
H1WA H 0.242(3) 0.324(2) 0.4284(19) 0.103(17) Uiso 1 1 d D . .
H1WB H 0.148(2) 0.299(3) 0.4140(15) 0.083(14) Uiso 1 1 d D . .


_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 O1 1.9433(19) . ?
Zn1 O5 1.9897(19) 2 ?
Zn1 N2 2.043(2) . ?
Zn1 N1 2.108(2) . ?
Zn2 O3 1.963(2) . ?
Zn2 O7 1.988(2) 2 ?
Zn2 N4 2.079(2) . ?
Zn2 N3 2.164(2) . ?
Zn2 O1W 2.207(2) . ?
N1 C20 1.323(3) . ?
N1 C31 1.358(3) . ?
N2 C29 1.320(4) . ?
N2 C30 1.352(3) . ?
N3 C32 1.324(3) . ?
N3 C43 1.355(3) . ?
N4 C41 1.315(4) . ?
N4 C42 1.357(4) . ?
O1 C1 1.274(4) . ?
O2 C1 1.235(4) . ?
O3 C8 1.262(4) . ?
O4 C8 1.230(4) . ?
O5 C9 1.273(3) . ?
O5 Zn1 1.9897(19) 2_545 ?
O6 C9 1.229(4) . ?
O7 C16 1.235(4) . ?
O7 Zn2 1.988(2) 2_545 ?
O8 C16 1.203(4) . ?
O1W H1WA 0.835(19) . ?
O1W H1WB 0.851(19) . ?
C1 C2 1.510(4) . ?
C2 C3 1.375(4) . ?
C2 C7 1.398(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(4) . ?
C5 C18 1.548(3) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.508(4) . ?
C9 C10 1.506(4) . ?
C10 C11 1.384(3) . ?
C10 C15 1.404(4) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(4) . ?
C12 C18 1.547(3) . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.504(4) . ?
C17 F1 1.324(4) . ?
C17 F2 1.338(3) . ?
C17 F3 1.339(3) . ?
C17 C18 1.535(4) . ?
C18 C19 1.543(4) . ?
C19 F6 1.327(3) . ?
C19 F4 1.336(3) . ?
C19 F5 1.340(3) . ?
C20 C21 1.394(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.353(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(5) . ?
C22 H22 0.9300 . ?
C23 C31 1.403(4) . ?
C23 C24 1.428(5) . ?
C24 C25 1.334(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.439(4) . ?
C25 H25 0.9300 . ?
C26 C30 1.395(4) . ?
C26 C27 1.409(5) . ?
C27 C28 1.355(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.406(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.430(4) . ?
C32 C33 1.395(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(4) . ?
C34 H34 0.9300 . ?
C35 C43 1.398(4) . ?
C35 C36 1.432(4) . ?
C36 C37 1.338(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.430(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.383(5) . ?
C38 C42 1.404(4) . ?
C39 C40 1.366(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.386(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.431(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O5 108.59(8) . 2 ?
O1 Zn1 N2 130.68(9) . . ?
O5 Zn1 N2 119.20(8) 2 . ?
O1 Zn1 N1 99.15(8) . . ?
O5 Zn1 N1 104.72(8) 2 . ?
N2 Zn1 N1 80.74(8) . . ?
O3 Zn2 O7 95.96(11) . 2 ?
O3 Zn2 N4 137.75(12) . . ?
O7 Zn2 N4 126.28(11) 2 . ?
O3 Zn2 N3 92.60(9) . . ?
O7 Zn2 N3 106.27(9) 2 . ?
N4 Zn2 N3 77.90(9) . . ?
O3 Zn2 O1W 88.55(9) . . ?
O7 Zn2 O1W 92.83(9) 2 . ?
N4 Zn2 O1W 88.28(9) . . ?
N3 Zn2 O1W 160.62(8) . . ?
C20 N1 C31 118.7(2) . . ?
C20 N1 Zn1 130.46(19) . . ?
C31 N1 Zn1 110.81(16) . . ?
C29 N2 C30 118.8(2) . . ?
C29 N2 Zn1 128.13(19) . . ?
C30 N2 Zn1 113.04(16) . . ?
C32 N3 C43 117.8(2) . . ?
C32 N3 Zn2 129.48(19) . . ?
C43 N3 Zn2 112.68(16) . . ?
C41 N4 C42 117.9(3) . . ?
C41 N4 Zn2 126.9(2) . . ?
C42 N4 Zn2 115.06(18) . . ?
C1 O1 Zn1 109.69(19) . . ?
C8 O3 Zn2 127.6(2) . . ?
C9 O5 Zn1 104.56(17) . 2_545 ?
C16 O7 Zn2 113.1(2) . 2_545 ?
Zn2 O1W H1WA 103(3) . . ?
Zn2 O1W H1WB 105(3) . . ?
H1WA O1W H1WB 96(4) . . ?
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 121.2(3) . . ?
O1 C1 C2 115.0(3) . . ?
C3 C2 C7 118.6(2) . . ?
C3 C2 C1 120.9(2) . . ?
C7 C2 C1 120.5(2) . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 C18 118.1(2) . . ?
C4 C5 C18 123.2(2) . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 119.5(2) . . ?
C6 C7 C8 117.6(2) . . ?
C2 C7 C8 122.5(2) . . ?
O4 C8 O3 127.2(3) . . ?
O4 C8 C7 120.8(3) . . ?
O3 C8 C7 111.9(3) . . ?
O6 C9 O5 122.2(3) . . ?
O6 C9 C10 120.8(3) . . ?
O5 C9 C10 116.9(2) . . ?
C11 C10 C15 119.4(2) . . ?
C11 C10 C9 117.8(2) . . ?
C15 C10 C9 122.8(2) . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 C18 123.9(2) . . ?
C11 C12 C18 117.9(2) . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 122.1(3) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C10 118.2(2) . . ?
C14 C15 C16 119.3(2) . . ?
C10 C15 C16 122.5(2) . . ?
O8 C16 O7 123.1(3) . . ?
O8 C16 C15 118.4(3) . . ?
O7 C16 C15 118.5(3) . . ?
F1 C17 F2 107.4(2) . . ?
F1 C17 F3 106.6(3) . . ?
F2 C17 F3 106.2(2) . . ?
F1 C17 C18 111.3(2) . . ?
F2 C17 C18 113.3(2) . . ?
F3 C17 C18 111.6(2) . . ?
C17 C18 C19 108.5(2) . . ?
C17 C18 C12 112.1(2) . . ?
C19 C18 C12 106.0(2) . . ?
C17 C18 C5 106.0(2) . . ?
C19 C18 C5 112.5(2) . . ?
C12 C18 C5 111.90(19) . . ?
F6 C19 F4 106.6(3) . . ?
F6 C19 F5 107.0(2) . . ?
F4 C19 F5 106.4(2) . . ?
F6 C19 C18 111.0(2) . . ?
F4 C19 C18 112.0(2) . . ?
F5 C19 C18 113.4(2) . . ?
N1 C20 C21 122.2(3) . . ?
N1 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C31 117.1(3) . . ?
C22 C23 C24 124.1(3) . . ?
C31 C23 C24 118.8(3) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C30 C26 C27 117.4(3) . . ?
C30 C26 C25 119.0(3) . . ?
C27 C26 C25 123.5(3) . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N2 C29 C28 122.2(3) . . ?
N2 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
N2 C30 C26 122.6(2) . . ?
N2 C30 C31 117.8(2) . . ?
C26 C30 C31 119.7(2) . . ?
N1 C31 C23 122.4(2) . . ?
N1 C31 C30 117.6(2) . . ?
C23 C31 C30 120.0(2) . . ?
N3 C32 C33 122.7(3) . . ?
N3 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C43 C35 C34 117.4(3) . . ?
C43 C35 C36 118.7(3) . . ?
C34 C35 C36 123.9(3) . . ?
C37 C36 C35 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 121.3(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C42 117.3(3) . . ?
C39 C38 C37 123.9(3) . . ?
C42 C38 C37 118.7(3) . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 119.5(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
N4 C41 C40 123.0(3) . . ?
N4 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
N4 C42 C38 122.8(3) . . ?
N4 C42 C43 117.5(2) . . ?
C38 C42 C43 119.8(3) . . ?
N3 C43 C35 123.2(2) . . ?
N3 C43 C42 116.8(2) . . ?
C35 C43 C42 120.0(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 Zn1 N1 C20 -46.1(2) . . . . ?
O5 Zn1 N1 C20 66.0(2) 2 . . . ?
N2 Zn1 N1 C20 -176.1(2) . . . . ?
O1 Zn1 N1 C31 131.21(16) . . . . ?
O5 Zn1 N1 C31 -116.69(16) 2 . . . ?
N2 Zn1 N1 C31 1.22(16) . . . . ?
O1 Zn1 N2 C29 84.6(3) . . . . ?
O5 Zn1 N2 C29 -79.5(3) 2 . . . ?
N1 Zn1 N2 C29 178.7(3) . . . . ?
O1 Zn1 N2 C30 -95.63(19) . . . . ?
O5 Zn1 N2 C30 100.28(18) 2 . . . ?
N1 Zn1 N2 C30 -1.48(17) . . . . ?
O3 Zn2 N3 C32 36.7(2) . . . . ?
O7 Zn2 N3 C32 -60.3(2) 2 . . . ?
N4 Zn2 N3 C32 175.1(3) . . . . ?
O1W Zn2 N3 C32 129.7(3) . . . . ?
O3 Zn2 N3 C43 -140.47(18) . . . . ?
O7 Zn2 N3 C43 122.55(18) 2 . . . ?
N4 Zn2 N3 C43 -2.05(18) . . . . ?
O1W Zn2 N3 C43 -47.4(3) . . . . ?
O3 Zn2 N4 C41 -102.2(4) . . . . ?
O7 Zn2 N4 C41 76.0(5) 2 . . . ?
N3 Zn2 N4 C41 177.4(4) . . . . ?
O1W Zn2 N4 C41 -16.3(4) . . . . ?
O3 Zn2 N4 C42 83.3(3) . . . . ?
O7 Zn2 N4 C42 -98.5(2) 2 . . . ?
N3 Zn2 N4 C42 3.0(2) . . . . ?
O1W Zn2 N4 C42 169.3(2) . . . . ?
O5 Zn1 O1 C1 107.98(18) 2 . . . ?
N2 Zn1 O1 C1 -57.4(2) . . . . ?
N1 Zn1 O1 C1 -143.01(17) . . . . ?
O7 Zn2 O3 C8 -147.7(2) 2 . . . ?
N4 Zn2 O3 C8 30.8(3) . . . . ?
N3 Zn2 O3 C8 105.6(2) . . . . ?
O1W Zn2 O3 C8 -55.0(2) . . . . ?
Zn1 O1 C1 O2 8.6(3) . . . . ?
Zn1 O1 C1 C2 -171.64(17) . . . . ?
O2 C1 C2 C3 154.0(3) . . . . ?
O1 C1 C2 C3 -25.8(4) . . . . ?
O2 C1 C2 C7 -26.9(4) . . . . ?
O1 C1 C2 C7 153.3(2) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C3 C4 C5 C18 179.0(2) . . . . ?
C4 C5 C6 C7 -2.1(4) . . . . ?
C18 C5 C6 C7 -178.9(2) . . . . ?
C5 C6 C7 C2 1.2(4) . . . . ?
C5 C6 C7 C8 -171.6(2) . . . . ?
C3 C2 C7 C6 -0.5(4) . . . . ?
C1 C2 C7 C6 -179.6(2) . . . . ?
C3 C2 C7 C8 172.0(3) . . . . ?
C1 C2 C7 C8 -7.2(4) . . . . ?
Zn2 O3 C8 O4 -16.3(4) . . . . ?
Zn2 O3 C8 C7 167.43(17) . . . . ?
C6 C7 C8 O4 -76.5(3) . . . . ?
C2 C7 C8 O4 110.9(3) . . . . ?
C6 C7 C8 O3 100.1(3) . . . . ?
C2 C7 C8 O3 -72.5(3) . . . . ?
Zn1 O5 C9 O6 -5.2(3) 2_545 . . . ?
Zn1 O5 C9 C10 177.92(17) 2_545 . . . ?
O6 C9 C10 C11 -141.2(3) . . . . ?
O5 C9 C10 C11 35.7(3) . . . . ?
O6 C9 C10 C15 35.3(4) . . . . ?
O5 C9 C10 C15 -147.8(3) . . . . ?
C15 C10 C11 C12 -1.0(4) . . . . ?
C9 C10 C11 C12 175.6(2) . . . . ?
C10 C11 C12 C13 2.2(4) . . . . ?
C10 C11 C12 C18 -172.6(2) . . . . ?
C11 C12 C13 C14 -1.9(4) . . . . ?
C18 C12 C13 C14 172.6(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C14 C15 C10 0.9(4) . . . . ?
C13 C14 C15 C16 -179.2(3) . . . . ?
C11 C10 C15 C14 -0.6(4) . . . . ?
C9 C10 C15 C14 -177.0(3) . . . . ?
C11 C10 C15 C16 179.5(3) . . . . ?
C9 C10 C15 C16 3.0(4) . . . . ?
Zn2 O7 C16 O8 15.3(6) 2_545 . . . ?
Zn2 O7 C16 C15 -165.8(2) 2_545 . . . ?
C14 C15 C16 O8 61.7(6) . . . . ?
C10 C15 C16 O8 -118.3(5) . . . . ?
C14 C15 C16 O7 -117.3(3) . . . . ?
C10 C15 C16 O7 62.6(4) . . . . ?
F1 C17 C18 C19 165.8(2) . . . . ?
F2 C17 C18 C19 44.6(3) . . . . ?
F3 C17 C18 C19 -75.2(3) . . . . ?
F1 C17 C18 C12 49.2(3) . . . . ?
F2 C17 C18 C12 -72.0(3) . . . . ?
F3 C17 C18 C12 168.2(2) . . . . ?
F1 C17 C18 C5 -73.2(3) . . . . ?
F2 C17 C18 C5 165.7(2) . . . . ?
F3 C17 C18 C5 45.9(3) . . . . ?
C13 C12 C18 C17 25.1(4) . . . . ?
C11 C12 C18 C17 -160.4(2) . . . . ?
C13 C12 C18 C19 -93.0(3) . . . . ?
C11 C12 C18 C19 81.5(3) . . . . ?
C13 C12 C18 C5 144.0(3) . . . . ?
C11 C12 C18 C5 -41.5(3) . . . . ?
C6 C5 C18 C17 80.5(3) . . . . ?
C4 C5 C18 C17 -96.1(3) . . . . ?
C6 C5 C18 C19 -161.1(2) . . . . ?
C4 C5 C18 C19 22.3(3) . . . . ?
C6 C5 C18 C12 -41.9(3) . . . . ?
C4 C5 C18 C12 141.5(2) . . . . ?
C17 C18 C19 F6 167.7(2) . . . . ?
C12 C18 C19 F6 -71.8(3) . . . . ?
C5 C18 C19 F6 50.8(3) . . . . ?
C17 C18 C19 F4 -73.3(3) . . . . ?
C12 C18 C19 F4 47.2(3) . . . . ?
C5 C18 C19 F4 169.8(2) . . . . ?
C17 C18 C19 F5 47.2(3) . . . . ?
C12 C18 C19 F5 167.7(2) . . . . ?
C5 C18 C19 F5 -69.7(3) . . . . ?
C31 N1 C20 C21 0.8(4) . . . . ?
Zn1 N1 C20 C21 177.9(2) . . . . ?
N1 C20 C21 C22 1.2(5) . . . . ?
C20 C21 C22 C23 -1.9(5) . . . . ?
C21 C22 C23 C31 0.8(5) . . . . ?
C21 C22 C23 C24 -178.0(4) . . . . ?
C22 C23 C24 C25 177.1(4) . . . . ?
C31 C23 C24 C25 -1.7(6) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C24 C25 C26 C30 0.1(6) . . . . ?
C24 C25 C26 C27 -178.9(4) . . . . ?
C30 C26 C27 C28 -0.3(5) . . . . ?
C25 C26 C27 C28 178.8(4) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C30 N2 C29 C28 0.3(5) . . . . ?
Zn1 N2 C29 C28 -179.9(3) . . . . ?
C27 C28 C29 N2 -0.4(6) . . . . ?
C29 N2 C30 C26 -0.1(4) . . . . ?
Zn1 N2 C30 C26 -179.9(2) . . . . ?
C29 N2 C30 C31 -178.6(3) . . . . ?
Zn1 N2 C30 C31 1.5(3) . . . . ?
C27 C26 C30 N2 0.1(4) . . . . ?
C25 C26 C30 N2 -179.0(3) . . . . ?
C27 C26 C30 C31 178.6(3) . . . . ?
C25 C26 C30 C31 -0.5(4) . . . . ?
C20 N1 C31 C23 -1.9(4) . . . . ?
Zn1 N1 C31 C23 -179.6(2) . . . . ?
C20 N1 C31 C30 176.8(2) . . . . ?
Zn1 N1 C31 C30 -0.8(3) . . . . ?
C22 C23 C31 N1 1.1(4) . . . . ?
C24 C23 C31 N1 180.0(3) . . . . ?
C22 C23 C31 C30 -177.6(3) . . . . ?
C24 C23 C31 C30 1.2(4) . . . . ?
N2 C30 C31 N1 -0.5(3) . . . . ?
C26 C30 C31 N1 -179.0(2) . . . . ?
N2 C30 C31 C23 178.3(2) . . . . ?
C26 C30 C31 C23 -0.2(4) . . . . ?
C43 N3 C32 C33 -0.5(4) . . . . ?
Zn2 N3 C32 C33 -177.5(2) . . . . ?
N3 C32 C33 C34 -1.2(4) . . . . ?
C32 C33 C34 C35 1.9(4) . . . . ?
C33 C34 C35 C43 -0.9(4) . . . . ?
C33 C34 C35 C36 178.7(3) . . . . ?
C43 C35 C36 C37 0.0(5) . . . . ?
C34 C35 C36 C37 -179.6(3) . . . . ?
C35 C36 C37 C38 1.1(6) . . . . ?
C36 C37 C38 C39 179.5(5) . . . . ?
C36 C37 C38 C42 0.3(6) . . . . ?
C42 C38 C39 C40 1.3(9) . . . . ?
C37 C38 C39 C40 -178.0(6) . . . . ?
C38 C39 C40 C41 -0.6(12) . . . . ?
C42 N4 C41 C40 -0.5(9) . . . . ?
Zn2 N4 C41 C40 -174.9(5) . . . . ?
C39 C40 C41 N4 0.2(12) . . . . ?
C41 N4 C42 C38 1.3(6) . . . . ?
Zn2 N4 C42 C38 176.3(3) . . . . ?
C41 N4 C42 C43 -178.5(4) . . . . ?
Zn2 N4 C42 C43 -3.5(4) . . . . ?
C39 C38 C42 N4 -1.6(6) . . . . ?
C37 C38 C42 N4 177.6(4) . . . . ?
C39 C38 C42 C43 178.1(4) . . . . ?
C37 C38 C42 C43 -2.6(5) . . . . ?
C32 N3 C43 C35 1.5(4) . . . . ?
Zn2 N3 C43 C35 179.0(2) . . . . ?
C32 N3 C43 C42 -176.6(2) . . . . ?
Zn2 N3 C43 C42 0.9(3) . . . . ?
C34 C35 C43 N3 -0.9(4) . . . . ?
C36 C35 C43 N3 179.5(3) . . . . ?
C34 C35 C43 C42 177.2(3) . . . . ?
C36 C35 C43 C42 -2.4(4) . . . . ?
N4 C42 C43 N3 1.7(4) . . . . ?
C38 C42 C43 N3 -178.1(3) . . . . ?
N4 C42 C43 C35 -176.5(3) . . . . ?
C38 C42 C43 C35 3.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.063

#============================================================

data_CCDC003
_database_code_depnum_ccdc_archive 'CCDC 681789'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C93 H48 Cu3 F18 N6 O24, H2 O'
_chemical_formula_sum            'C93 H50 Cu3 F18 N6 O25'
_chemical_formula_weight         2184.01

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   23.3370(17)
_cell_length_b                   13.4290(10)
_cell_length_c                   29.654(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5030(10)
_cell_angle_gamma                90.00
_cell_volume                     8812.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4396
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7520
_exptl_absorpt_correction_T_max  0.7989
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex 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            43313
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.10
_reflns_number_total             15637
_reflns_number_gt                11688
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0623P)²+5.3230P] where P=(Fo²+2Fc²)/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         15637
_refine_ls_number_parameters     1323
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_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
Cu1 Cu -0.212423(15) 1.24164(2) 0.011227(11) 0.03226(10) Uani 1 1 d . . .
Cu2 Cu 0.044762(16) 0.73879(3) 0.442376(11) 0.03600(10) Uani 1 1 d . . .
Cu3 Cu 0.37083(2) 0.70889(4) 0.464705(15) 0.06990(17) Uani 1 1 d . . .
N1 N 0.40059(12) 0.8434(2) 0.48980(9) 0.0449(6) Uani 1 1 d . . .
N2 N 0.43044(12) 0.6653(2) 0.52662(10) 0.0544(8) Uani 1 1 d . . .
N3 N 0.09512(10) 0.68557(18) 0.50553(8) 0.0341(5) Uani 1 1 d . . .
N4 N 0.06599(11) 0.86948(19) 0.47662(8) 0.0410(6) Uani 1 1 d . . .
N5 N -0.24787(11) 1.37670(19) -0.00710(9) 0.0410(6) Uani 1 1 d . . .
N6 N -0.27734(11) 1.20208(19) -0.04879(8) 0.0390(6) Uani 1 1 d . . .
O1 O 0.30771(10) 0.7634(2) 0.41171(7) 0.0598(7) Uani 1 1 d . . .
O2 O 0.23209(12) 0.6611(2) 0.41258(8) 0.0654(7) Uani 1 1 d . . .
O3 O 0.11979(11) 0.75723(17) 0.40544(8) 0.0506(6) Uani 1 1 d . . .
O4 O 0.09160(11) 0.63613(17) 0.35178(7) 0.0533(6) Uani 1 1 d . . .
H4 H 0.0697 0.6205 0.3675 0.080 Uiso 1 1 calc R . .
O5 O 0.16401(12) 1.0336(3) 0.04504(9) 0.0921(11) Uani 1 1 d . . .
O6 O 0.1043(2) 1.0969(2) 0.07819(9) 0.1171(15) Uani 1 1 d . . .
O7 O 0.15589(11) 0.73213(16) 0.04308(7) 0.0476(5) Uani 1 1 d . . .
O8 O 0.08788(10) 0.85311(18) 0.02177(7) 0.0513(6) Uani 1 1 d . . .
H8 H 0.0822 0.8292 -0.0047 0.077 Uiso 1 1 calc R . .
O9 O -0.00700(11) 0.8018(2) 0.38426(7) 0.0596(7) Uani 1 1 d . . .
O10 O -0.08007(12) 0.7645(2) 0.41265(8) 0.0685(8) Uani 1 1 d . . .
O11 O -0.17138(18) 0.6158(3) 0.35056(12) 0.1021(11) Uani 1 1 d . . .
O12 O -0.22181(14) 0.7430(3) 0.36752(10) 0.0859(10) Uani 1 1 d . . .
H12 H -0.2316 0.7030 0.3847 0.129 Uiso 1 1 calc R . .
O13 O -0.19496(12) 0.77535(17) 0.01823(8) 0.0556(6) Uani 1 1 d . . .
O14 O -0.25533(10) 0.90659(16) -0.00123(7) 0.0431(5) Uani 1 1 d . . .
H14 H -0.2599 0.8870 -0.0283 0.065 Uiso 1 1 calc R . .
O15 O -0.18856(9) 1.10386(14) 0.02995(6) 0.0361(5) Uani 1 1 d . . .
O16 O -0.25975(10) 1.12754(17) 0.06305(7) 0.0485(6) Uani 1 1 d . . .
O17 O 0.03174(11) 0.61186(17) 0.40819(7) 0.0504(6) Uani 1 1 d . . .
O18 O -0.03089(12) 0.5420(2) 0.44065(8) 0.0635(7) Uani 1 1 d . . .
O19 O 0.05855(13) 0.3766(2) 0.44750(9) 0.0662(8) Uani 1 1 d . . .
O20 O -0.00293(12) 0.24560(18) 0.43482(9) 0.0647(7) Uani 1 1 d . . .
O21 O 0.05537(13) 0.3001(2) 0.09417(11) 0.0792(9) Uani 1 1 d . . .
O22 O 0.04957(14) 0.1639(2) 0.13480(9) 0.0679(7) Uani 1 1 d . . .
H22 H 0.0702 0.1401 0.1197 0.102 Uiso 1 1 calc R . .
O23 O -0.07018(10) 0.2235(2) 0.06277(8) 0.0619(7) Uani 1 1 d . . .
O24 O -0.15417(9) 0.29422(16) 0.06868(7) 0.0436(5) Uani 1 1 d . . .
O1W O 0.12777(12) 0.2861(2) 0.51945(8) 0.0578(7) Uani 1 1 d D . .
C1 C 0.25432(15) 0.7297(3) 0.39587(10) 0.0453(8) Uani 1 1 d . . .
C2 C 0.21397(13) 0.7804(2) 0.35142(9) 0.0366(7) Uani 1 1 d . . .
C3 C 0.23846(13) 0.8382(2) 0.32323(10) 0.0399(7) Uani 1 1 d . . .
H3 H 0.2799 0.8495 0.3329 0.048 Uiso 1 1 calc R . .
C4 C 0.20222(13) 0.8793(2) 0.28091(10) 0.0385(7) Uani 1 1 d . . .
C5 C 0.14027(14) 0.8620(3) 0.26742(10) 0.0459(8) Uani 1 1 d . . .
H5 H 0.1153 0.8888 0.2391 0.055 Uiso 1 1 calc R . .
C6 C 0.11536(14) 0.8059(3) 0.29518(10) 0.0458(8) Uani 1 1 d . . .
H6 H 0.0739 0.7952 0.2855 0.055 Uiso 1 1 calc R . .
C7 C 0.15175(13) 0.7650(2) 0.33770(9) 0.0360(7) Uani 1 1 d . . .
C8 C 0.12088(13) 0.7169(2) 0.36912(10) 0.0391(7) Uani 1 1 d . . .
C9 C 0.13892(18) 1.0305(3) 0.07442(11) 0.0543(9) Uani 1 1 d . . .
C10 C 0.15465(13) 0.9509(2) 0.11189(9) 0.0332(6) Uani 1 1 d . . .
C11 C 0.17665(13) 0.9827(2) 0.15889(10) 0.0369(7) Uani 1 1 d . . .
H11 H 0.1776 1.0505 0.1655 0.044 Uiso 1 1 calc R . .
C12 C 0.19722(14) 0.9157(2) 0.19603(10) 0.0376(7) Uani 1 1 d . . .
C13 C 0.19565(15) 0.8148(2) 0.18543(11) 0.0457(8) Uani 1 1 d . . .
H13 H 0.2091 0.7686 0.2099 0.055 Uiso 1 1 calc R . .
C14 C 0.17440(14) 0.7828(2) 0.13897(11) 0.0428(7) Uani 1 1 d . . .
H14A H 0.1742 0.7150 0.1325 0.051 Uiso 1 1 calc R . .
C15 C 0.15336(13) 0.8492(2) 0.10164(10) 0.0337(6) Uani 1 1 d . . .
C16 C 0.13231(13) 0.8066(2) 0.05250(10) 0.0356(7) Uani 1 1 d . . .
C17 C 0.29480(18) 0.9391(4) 0.25962(12) 0.0651(11) Uani 1 1 d . . .
C18 C 0.22553(14) 0.9471(3) 0.24871(10) 0.0439(8) Uani 1 1 d . . .
C19 C 0.2093(2) 1.0550(3) 0.25774(12) 0.0606(10) Uani 1 1 d . . .
C20 C -0.06189(15) 0.7913(2) 0.38027(10) 0.0427(7) Uani 1 1 d . . .
C21 C -0.10624(14) 0.8164(2) 0.33264(9) 0.0402(7) Uani 1 1 d . . .
C22 C -0.08864(14) 0.8787(2) 0.30244(9) 0.0406(7) Uani 1 1 d . . .
H22A H -0.0491 0.9020 0.3116 0.049 Uiso 1 1 calc R . .
C23 C -0.12826(14) 0.9076(2) 0.25891(9) 0.0411(7) Uani 1 1 d . . .
C24 C -0.18702(15) 0.8712(3) 0.24561(11) 0.0509(9) Uani 1 1 d . . .
H24 H -0.2146 0.8907 0.2168 0.061 Uiso 1 1 calc R . .
C25 C -0.20498(15) 0.8064(3) 0.27467(11) 0.0569(10) Uani 1 1 d . . .
H25 H -0.2441 0.7810 0.2648 0.068 Uiso 1 1 calc R . .
C26 C -0.16494(15) 0.7791(3) 0.31852(11) 0.0513(9) Uani 1 1 d . . .
C27 C -0.18591(18) 0.7005(4) 0.34833(13) 0.0642(10) Uani 1 1 d . . .
C28 C -0.21393(14) 0.8531(2) 0.02890(10) 0.0385(7) Uani 1 1 d . . .
C29 C -0.18984(13) 0.8931(2) 0.07816(9) 0.0343(6) Uani 1 1 d . . .
C30 C -0.16186(15) 0.8257(2) 0.11391(10) 0.0435(8) Uani 1 1 d . . .
H30 H -0.1594 0.7592 0.1060 0.052 Uiso 1 1 calc R . .
C31 C -0.13776(15) 0.8542(2) 0.16054(10) 0.0467(8) Uani 1 1 d . . .
H31 H -0.1193 0.8073 0.1836 0.056 Uiso 1 1 calc R . .
C32 C -0.14089(14) 0.9536(2) 0.17338(9) 0.0384(7) Uani 1 1 d . . .
C33 C -0.16796(14) 1.0213(2) 0.13809(9) 0.0379(7) Uani 1 1 d . . .
H33 H -0.1699 1.0878 0.1462 0.045 Uiso 1 1 calc R . .
C34 C -0.19250(12) 0.9928(2) 0.09064(9) 0.0303(6) Uani 1 1 d . . .
C35 C -0.21693(12) 1.0788(2) 0.05775(9) 0.0311(6) Uani 1 1 d . . .
C36 C -0.0430(2) 0.9879(4) 0.23411(13) 0.0787(15) Uani 1 1 d . . .
C37 C -0.11161(16) 0.9832(2) 0.22612(10) 0.0488(8) Uani 1 1 d . . .
C38 C -0.1349(3) 1.0853(3) 0.23707(12) 0.0767(14) Uani 1 1 d . . .
C39 C -0.00831(14) 0.5464(2) 0.40976(10) 0.0406(7) Uani 1 1 d . . .
C40 C -0.02461(14) 0.4741(2) 0.36847(10) 0.0393(7) Uani 1 1 d . . .
C41 C -0.04737(15) 0.5113(2) 0.32241(10) 0.0438(8) Uani 1 1 d . . .
H41 H -0.0508 0.5798 0.3176 0.053 Uiso 1 1 calc R . .
C42 C -0.06515(15) 0.4474(2) 0.28318(10) 0.0467(8) Uani 1 1 d . . .
C43 C -0.06221(18) 0.3458(3) 0.29139(11) 0.0581(10) Uani 1 1 d . . .
H43 H -0.0750 0.3022 0.2658 0.070 Uiso 1 1 calc R . .
C44 C -0.04071(17) 0.3083(3) 0.33677(11) 0.0561(9) Uani 1 1 d . . .
H44 H -0.0400 0.2398 0.3415 0.067 Uiso 1 1 calc R . .
C45 C -0.01996(15) 0.3715(2) 0.37582(10) 0.0429(7) Uani 1 1 d . . .
C46 C 0.01136(15) 0.3246(3) 0.42273(11) 0.0453(8) Uani 1 1 d . . .
C47 C 0.03638(15) 0.2562(3) 0.12180(12) 0.0514(9) Uani 1 1 d . . .
C48 C -0.00030(14) 0.3071(3) 0.14870(11) 0.0453(8) Uani 1 1 d . . .
C49 C 0.03148(16) 0.3494(3) 0.19229(12) 0.0593(10) Uani 1 1 d . . .
H49 H 0.0731 0.3410 0.2045 0.071 Uiso 1 1 calc R . .
C50 C 0.00193(16) 0.4035(3) 0.21746(11) 0.0573(10) Uani 1 1 d . . .
H50 H 0.0239 0.4306 0.2467 0.069 Uiso 1 1 calc R . .
C51 C -0.05998(15) 0.4185(2) 0.20020(10) 0.0451(8) Uani 1 1 d . . .
C52 C -0.09166(14) 0.3770(2) 0.15658(10) 0.0413(7) Uani 1 1 d . . .
H52 H -0.1332 0.3869 0.1443 0.050 Uiso 1 1 calc R . .
C53 C -0.06254(14) 0.3207(2) 0.13073(10) 0.0402(7) Uani 1 1 d . . .
C54 C -0.09798(14) 0.2746(2) 0.08339(10) 0.0389(7) Uani 1 1 d . . .
C55 C -0.0709(2) 0.5924(3) 0.22491(12) 0.0729(13) Uani 1 1 d . . .
C56 C -0.08841(16) 0.4827(3) 0.23083(10) 0.0496(9) Uani 1 1 d . . .
C57 C -0.15787(19) 0.4735(4) 0.21458(13) 0.0703(12) Uani 1 1 d . . .
C58 C 0.38524(17) 0.9320(3) 0.46998(14) 0.0619(10) Uani 1 1 d . . .
H58 H 0.3563 0.9354 0.4401 0.074 Uiso 1 1 calc R . .
C59 C 0.4108(2) 1.0203(3) 0.49224(19) 0.0778(13) Uani 1 1 d . . .
H59 H 0.3990 1.0813 0.4773 0.093 Uiso 1 1 calc R . .
C60 C 0.45331(19) 1.0161(3) 0.53595(19) 0.0754(13) Uani 1 1 d . . .
H60 H 0.4712 1.0744 0.5508 0.090 Uiso 1 1 calc R . .
C61 C 0.47024(16) 0.9239(3) 0.55869(14) 0.0580(10) Uani 1 1 d . . .
C62 C 0.51298(18) 0.9111(4) 0.60506(16) 0.0773(13) Uani 1 1 d . . .
H62 H 0.5321 0.9666 0.6220 0.093 Uiso 1 1 calc R . .
C63 C 0.52589(18) 0.8207(4) 0.62445(14) 0.0772(13) Uani 1 1 d . . .
H63 H 0.5533 0.8149 0.6549 0.093 Uiso 1 1 calc R . .
C64 C 0.49873(15) 0.7324(3) 0.59958(12) 0.0549(9) Uani 1 1 d . . .
C65 C 0.50888(17) 0.6347(4) 0.61737(13) 0.0690(12) Uani 1 1 d . . .
H65 H 0.5356 0.6234 0.6477 0.083 Uiso 1 1 calc R . .
C66 C 0.48043(19) 0.5581(3) 0.59106(16) 0.0773(13) Uani 1 1 d . . .
H66 H 0.4865 0.4938 0.6033 0.093 Uiso 1 1 calc R . .
C67 C 0.44161(18) 0.5746(3) 0.54531(15) 0.0736(12) Uani 1 1 d . . .
H67 H 0.4228 0.5203 0.5271 0.088 Uiso 1 1 calc R . .
C68 C 0.45788(14) 0.7434(2) 0.55370(10) 0.0429(8) Uani 1 1 d . . .
C69 C 0.44261(14) 0.8398(2) 0.53344(11) 0.0421(7) Uani 1 1 d . . .
C70 C 0.10648(14) 0.5925(2) 0.51991(11) 0.0438(7) Uani 1 1 d . . .
H70 H 0.0894 0.5415 0.4987 0.053 Uiso 1 1 calc R . .
C71 C 0.14314(15) 0.5673(3) 0.56574(12) 0.0530(9) Uani 1 1 d . . .
H71 H 0.1494 0.5008 0.5747 0.064 Uiso 1 1 calc R . .
C72 C 0.16922(16) 0.6398(3) 0.59671(12) 0.0589(10) Uani 1 1 d . . .
H72 H 0.1947 0.6234 0.6269 0.071 Uiso 1 1 calc R . .
C73 C 0.15814(16) 0.7402(3) 0.58359(11) 0.0540(9) Uani 1 1 d . . .
C74 C 0.1818(2) 0.8239(4) 0.61351(14) 0.0851(14) Uani 1 1 d . . .
H74 H 0.2078 0.8128 0.6441 0.102 Uiso 1 1 calc R . .
C75 C 0.1676(2) 0.9178(4) 0.59890(14) 0.0835(14) Uani 1 1 d . . .
H75 H 0.1837 0.9701 0.6196 0.100 Uiso 1 1 calc R . .
C76 C 0.12786(18) 0.9391(3) 0.55198(13) 0.0600(10) Uani 1 1 d . . .
C77 C 0.1105(2) 1.0337(3) 0.53413(16) 0.0732(12) Uani 1 1 d . . .
H77 H 0.1254 1.0893 0.5529 0.088 Uiso 1 1 calc R . .
C78 C 0.0718(2) 1.0456(3) 0.48935(16) 0.0703(11) Uani 1 1 d . . .
H78 H 0.0598 1.1089 0.4773 0.084 Uiso 1 1 calc R . .
C79 C 0.05030(16) 0.9613(3) 0.46167(13) 0.0550(9) Uani 1 1 d . . .
H79 H 0.0236 0.9702 0.4311 0.066 Uiso 1 1 calc R . .
C80 C 0.10423(14) 0.8585(2) 0.52142(10) 0.0421(7) Uani 1 1 d . . .
C81 C 0.11991(13) 0.7595(2) 0.53712(10) 0.0388(7) Uani 1 1 d . . .
C82 C -0.23126(16) 1.4625(2) 0.01516(14) 0.0552(9) Uani 1 1 d . . .
H82 H -0.2017 1.4627 0.0448 0.066 Uiso 1 1 calc R . .
C83 C -0.2570(2) 1.5529(3) -0.00481(17) 0.0708(12) Uani 1 1 d . . .
H83 H -0.2442 1.6125 0.0113 0.085 Uiso 1 1 calc R . .
C84 C -0.3008(2) 1.5530(3) -0.04799(18) 0.0748(13) Uani 1 1 d . . .
H84 H -0.3180 1.6128 -0.0615 0.090 Uiso 1 1 calc R . .
C85 C -0.32007(17) 1.4638(3) -0.07185(14) 0.0594(10) Uani 1 1 d . . .
C86 C -0.3660(2) 1.4538(4) -0.11753(16) 0.0842(14) Uani 1 1 d . . .
H86 H -0.3855 1.5107 -0.1328 0.101 Uiso 1 1 calc R . .
C87 C -0.3811(2) 1.3660(4) -0.13844(15) 0.0834(14) Uani 1 1 d . . .
H87 H -0.4111 1.3631 -0.1678 0.100 Uiso 1 1 calc R . .
C88 C -0.35237(16) 1.2751(3) -0.11695(12) 0.0605(10) Uani 1 1 d . . .
C89 C -0.36406(18) 1.1800(4) -0.13692(13) 0.0747(13) Uani 1 1 d . . .
H89 H -0.3934 1.1716 -0.1664 0.090 Uiso 1 1 calc R . .
C90 C -0.33294(18) 1.0998(3) -0.11370(13) 0.0689(11) Uani 1 1 d . . .
H90 H -0.3405 1.0366 -0.1272 0.083 Uiso 1 1 calc R . .
C91 C -0.28933(16) 1.1137(3) -0.06913(11) 0.0521(9) Uani 1 1 d . . .
H91 H -0.2681 1.0587 -0.0533 0.063 Uiso 1 1 calc R . .
C92 C -0.30789(14) 1.2822(3) -0.07239(10) 0.0423(7) Uani 1 1 d . . .
C93 C -0.29197(14) 1.3758(2) -0.05005(11) 0.0428(8) Uani 1 1 d . . .
F1 F 0.31282(11) 0.9871(2) 0.22688(8) 0.0908(8) Uani 1 1 d . . .
F2 F 0.32590(10) 0.9795(2) 0.30160(7) 0.0877(8) Uani 1 1 d . . .
F3 F 0.31271(9) 0.8456(2) 0.26004(8) 0.0748(7) Uani 1 1 d . . .
F4 F 0.22719(13) 1.07599(18) 0.30426(7) 0.0874(8) Uani 1 1 d . . .
F5 F 0.23527(13) 1.12360(17) 0.23760(7) 0.0863(8) Uani 1 1 d . . .
F6 F 0.15053(12) 1.07140(16) 0.24143(7) 0.0709(6) Uani 1 1 d . . .
F7 F -0.01972(10) 0.8974(3) 0.23360(8) 0.0904(9) Uani 1 1 d . . .
F8 F -0.01212(13) 1.0305(2) 0.27552(8) 0.1164(12) Uani 1 1 d . . .
F9 F -0.03070(12) 1.0412(2) 0.20036(8) 0.1144(12) Uani 1 1 d . . .
F10 F -0.11430(16) 1.10366(19) 0.28397(7) 0.1167(12) Uani 1 1 d . . .
F11 F -0.11478(16) 1.16058(17) 0.21660(8) 0.1183(13) Uani 1 1 d . . .
F12 F -0.19402(16) 1.08931(19) 0.22347(8) 0.0945(9) Uani 1 1 d . . .
F13 F -0.01260(13) 0.60879(18) 0.24564(8) 0.0871(8) Uani 1 1 d . . .
F14 F -0.10110(15) 0.65763(18) 0.24278(8) 0.0968(9) Uani 1 1 d . . .
F15 F -0.08315(14) 0.61538(18) 0.17881(7) 0.0929(9) Uani 1 1 d . . .
F16 F -0.18077(12) 0.5174(2) 0.24543(8) 0.1031(10) Uani 1 1 d . . .
F17 F -0.18445(11) 0.5165(2) 0.17232(8) 0.0956(9) Uani 1 1 d . . .
F18 F -0.17514(10) 0.3792(2) 0.21098(8) 0.0794(7) Uani 1 1 d . . .
H1WA H 0.1097(17) 0.288(3) 0.5402(12) 0.084(15) Uiso 1 1 d D . .
H1WB H 0.1630(11) 0.314(3) 0.5305(13) 0.069(12) Uiso 1 1 d D . .
H19 H 0.078(2) 0.347(4) 0.4721(17) 0.101(17) Uiso 1 1 d . . .


_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
Cu1 O24 1.9441(19) 1_565 ?
Cu1 O15 1.9611(19) . ?
Cu1 N5 1.996(2) . ?
Cu1 N6 2.008(2) . ?
Cu1 O7 2.410(2) 3_575 ?
Cu2 O9 1.955(2) . ?
Cu2 O17 1.957(2) . ?
Cu2 N3 2.001(2) . ?
Cu2 N4 2.009(3) . ?
Cu2 O3 2.355(2) . ?
Cu3 O1 1.925(2) . ?
Cu3 N1 1.992(3) . ?
Cu3 N2 2.007(3) . ?
Cu3 O6 2.164(4) 2_545 ?
N1 C58 1.325(4) . ?
N1 C69 1.354(4) . ?
N2 C67 1.329(5) . ?
N2 C68 1.352(4) . ?
N3 C70 1.320(4) . ?
N3 C81 1.361(4) . ?
N4 C79 1.323(4) . ?
N4 C80 1.353(4) . ?
N5 C82 1.323(4) . ?
N5 C93 1.360(4) . ?
N6 C91 1.320(4) . ?
N6 C92 1.356(4) . ?
O1 C1 1.268(4) . ?
O2 C1 1.235(4) . ?
O3 C8 1.213(4) . ?
O4 C8 1.298(4) . ?
O4 H4 0.8200 . ?
O5 C9 1.195(4) . ?
O6 C9 1.231(5) . ?
O6 Cu3 2.164(4) 2 ?
O7 C16 1.216(4) . ?
O7 Cu1 2.410(2) 3_575 ?
O8 C16 1.302(4) . ?
O8 H8 0.8200 . ?
O9 C20 1.256(4) . ?
O10 C20 1.221(4) . ?
O11 C27 1.183(5) . ?
O12 C27 1.286(5) . ?
O12 H12 0.8200 . ?
O13 C28 1.214(4) . ?
O14 C28 1.304(4) . ?
O14 H14 0.8200 . ?
O15 C35 1.256(3) . ?
O16 C35 1.246(3) . ?
O17 C39 1.294(4) . ?
O18 C39 1.195(4) . ?
O19 C46 1.314(4) . ?
O19 H19 0.83(5) . ?
O20 C46 1.200(4) . ?
O21 C47 1.202(4) . ?
O22 C47 1.304(4) . ?
O22 H22 0.8200 . ?
O23 C54 1.232(4) . ?
O24 C54 1.271(4) . ?
O24 Cu1 1.9441(19) 1_545 ?
O1W H1WA 0.849(19) . ?
O1W H1WB 0.870(19) . ?
C1 C2 1.517(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.393(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 C18 1.538(4) . ?
C5 C6 1.373(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.494(4) . ?
C9 C10 1.501(4) . ?
C10 C11 1.391(4) . ?
C10 C15 1.398(4) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(4) . ?
C12 C18 1.549(4) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.496(4) . ?
C17 F3 1.322(5) . ?
C17 F1 1.339(4) . ?
C17 F2 1.341(4) . ?
C17 C18 1.548(5) . ?
C18 C19 1.543(5) . ?
C19 F6 1.321(5) . ?
C19 F4 1.338(4) . ?
C19 F5 1.342(4) . ?
C20 C21 1.501(4) . ?
C21 C22 1.380(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.383(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.390(5) . ?
C23 C37 1.538(4) . ?
C24 C25 1.380(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.552(6) . ?
C28 C29 1.489(4) . ?
C29 C30 1.389(4) . ?
C29 C34 1.395(4) . ?
C30 C31 1.372(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(4) . ?
C32 C37 1.547(4) . ?
C33 C34 1.394(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.503(4) . ?
C36 F7 1.333(6) . ?
C36 F9 1.334(4) . ?
C36 F8 1.339(4) . ?
C36 C37 1.543(6) . ?
C37 C38 1.547(6) . ?
C38 F12 1.311(6) . ?
C38 F11 1.338(5) . ?
C38 F10 1.342(4) . ?
C39 C40 1.514(4) . ?
C40 C41 1.392(4) . ?
C40 C45 1.394(4) . ?
C41 C42 1.398(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(5) . ?
C42 C56 1.547(4) . ?
C43 C44 1.374(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.490(4) . ?
C47 C48 1.506(5) . ?
C48 C49 1.391(5) . ?
C48 C53 1.391(4) . ?
C49 C50 1.374(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.386(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.387(4) . ?
C51 C56 1.546(5) . ?
C52 C53 1.397(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.517(4) . ?
C55 F13 1.321(5) . ?
C55 F14 1.335(5) . ?
C55 F15 1.341(4) . ?
C55 C56 1.554(5) . ?
C56 C57 1.542(5) . ?
C57 F18 1.323(5) . ?
C57 F16 1.334(4) . ?
C57 F17 1.339(4) . ?
C58 C59 1.396(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.360(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.405(6) . ?
C60 H60 0.9300 . ?
C61 C69 1.395(5) . ?
C61 C62 1.430(6) . ?
C62 C63 1.336(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.433(6) . ?
C63 H63 0.9300 . ?
C64 C68 1.399(4) . ?
C64 C65 1.407(6) . ?
C65 C66 1.334(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.390(5) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.424(5) . ?
C70 C71 1.399(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.344(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.405(5) . ?
C72 H72 0.9300 . ?
C73 C81 1.408(4) . ?
C73 C74 1.430(5) . ?
C74 C75 1.340(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.435(6) . ?
C75 H75 0.9300 . ?
C76 C77 1.386(6) . ?
C76 C80 1.407(5) . ?
C77 C78 1.358(6) . ?
C77 H77 0.9300 . ?
C78 C79 1.395(5) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 C81 1.418(4) . ?
C82 C83 1.400(5) . ?
C82 H82 0.9300 . ?
C83 C84 1.362(6) . ?
C83 H83 0.9300 . ?
C84 C85 1.390(6) . ?
C84 H84 0.9300 . ?
C85 C93 1.406(4) . ?
C85 C86 1.442(6) . ?
C86 C87 1.327(7) . ?
C86 H86 0.9300 . ?
C87 C88 1.440(6) . ?
C87 H87 0.9300 . ?
C88 C89 1.397(6) . ?
C88 C92 1.401(4) . ?
C89 C90 1.359(6) . ?
C89 H89 0.9300 . ?
C90 C91 1.402(5) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 C93 1.415(5) . ?

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
O24 Cu1 O15 92.16(8) 1_565 . ?
O24 Cu1 N5 91.30(10) 1_565 . ?
O15 Cu1 N5 172.04(9) . . ?
O24 Cu1 N6 173.59(10) 1_565 . ?
O15 Cu1 N6 93.89(9) . . ?
N5 Cu1 N6 82.42(10) . . ?
O24 Cu1 O7 98.85(9) 1_565 3_575 ?
O15 Cu1 O7 99.24(8) . 3_575 ?
N5 Cu1 O7 87.29(9) . 3_575 ?
N6 Cu1 O7 82.27(9) . 3_575 ?
O9 Cu2 O17 88.23(10) . . ?
O9 Cu2 N3 174.09(11) . . ?
O17 Cu2 N3 97.02(10) . . ?
O9 Cu2 N4 92.98(11) . . ?
O17 Cu2 N4 174.50(10) . . ?
N3 Cu2 N4 82.04(10) . . ?
O9 Cu2 O3 83.52(10) . . ?
O17 Cu2 O3 82.34(8) . . ?
N3 Cu2 O3 99.82(9) . . ?
N4 Cu2 O3 92.45(9) . . ?
O1 Cu3 N1 92.63(11) . . ?
O1 Cu3 N2 170.53(11) . . ?
N1 Cu3 N2 82.21(11) . . ?
O1 Cu3 O6 93.60(12) . 2_545 ?
N1 Cu3 O6 136.29(12) . 2_545 ?
N2 Cu3 O6 95.61(12) . 2_545 ?
C58 N1 C69 117.9(3) . . ?
C58 N1 Cu3 129.4(3) . . ?
C69 N1 Cu3 112.7(2) . . ?
C67 N2 C68 118.0(3) . . ?
C67 N2 Cu3 129.5(2) . . ?
C68 N2 Cu3 112.2(2) . . ?
C70 N3 C81 118.1(2) . . ?
C70 N3 Cu2 129.7(2) . . ?
C81 N3 Cu2 112.26(19) . . ?
C79 N4 C80 117.2(3) . . ?
C79 N4 Cu2 130.4(2) . . ?
C80 N4 Cu2 112.4(2) . . ?
C82 N5 C93 119.3(3) . . ?
C82 N5 Cu1 128.7(2) . . ?
C93 N5 Cu1 111.9(2) . . ?
C91 N6 C92 118.5(3) . . ?
C91 N6 Cu1 129.3(2) . . ?
C92 N6 Cu1 111.9(2) . . ?
C1 O1 Cu3 125.0(2) . . ?
C8 O3 Cu2 126.5(2) . . ?
C8 O4 H4 109.5 . . ?
C9 O6 Cu3 98.3(3) . 2 ?
C16 O7 Cu1 114.63(19) . 3_575 ?
C16 O8 H8 109.5 . . ?
C20 O9 Cu2 111.2(2) . . ?
C27 O12 H12 109.5 . . ?
C28 O14 H14 109.5 . . ?
C35 O15 Cu1 106.09(17) . . ?
C39 O17 Cu2 124.6(2) . . ?
C46 O19 H19 111(3) . . ?
C47 O22 H22 109.5 . . ?
C54 O24 Cu1 125.72(19) . 1_545 ?
H1WA O1W H1WB 110(4) . . ?
O2 C1 O1 127.3(3) . . ?
O2 C1 C2 117.3(3) . . ?
O1 C1 C2 115.3(3) . . ?
C3 C2 C7 119.8(3) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 119.3(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C18 124.3(3) . . ?
C5 C4 C18 117.4(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 119.1(3) . . ?
C6 C7 C8 117.4(3) . . ?
C2 C7 C8 123.1(2) . . ?
O3 C8 O4 124.6(3) . . ?
O3 C8 C7 120.7(3) . . ?
O4 C8 C7 114.3(3) . . ?
O5 C9 O6 121.9(4) . . ?
O5 C9 C10 120.2(4) . . ?
O6 C9 C10 117.5(3) . . ?
C11 C10 C15 119.6(3) . . ?
C11 C10 C9 116.7(3) . . ?
C15 C10 C9 123.5(3) . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 C18 123.6(3) . . ?
C13 C12 C18 117.8(3) . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C10 118.6(3) . . ?
C14 C15 C16 117.1(3) . . ?
C10 C15 C16 124.3(3) . . ?
O7 C16 O8 123.4(3) . . ?
O7 C16 C15 120.4(3) . . ?
O8 C16 C15 116.2(3) . . ?
F3 C17 F1 107.0(4) . . ?
F3 C17 F2 107.4(3) . . ?
F1 C17 F2 106.0(3) . . ?
F3 C17 C18 111.9(3) . . ?
F1 C17 C18 111.2(3) . . ?
F2 C17 C18 112.8(3) . . ?
C4 C18 C19 107.1(3) . . ?
C4 C18 C17 112.4(3) . . ?
C19 C18 C17 109.0(3) . . ?
C4 C18 C12 110.1(2) . . ?
C19 C18 C12 112.4(3) . . ?
C17 C18 C12 105.9(3) . . ?
F6 C19 F4 106.9(3) . . ?
F6 C19 F5 106.6(3) . . ?
F4 C19 F5 106.1(3) . . ?
F6 C19 C18 112.1(3) . . ?
F4 C19 C18 111.3(3) . . ?
F5 C19 C18 113.4(3) . . ?
O10 C20 O9 123.9(3) . . ?
O10 C20 C21 119.9(3) . . ?
O9 C20 C21 116.2(3) . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 C20 119.2(3) . . ?
C26 C21 C20 121.4(3) . . ?
C21 C22 C23 121.8(3) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 C37 123.1(3) . . ?
C24 C23 C37 118.5(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 C27 118.2(3) . . ?
C21 C26 C27 122.1(3) . . ?
O11 C27 O12 128.1(5) . . ?
O11 C27 C26 123.3(4) . . ?
O12 C27 C26 108.6(4) . . ?
O13 C28 O14 123.2(3) . . ?
O13 C28 C29 120.7(3) . . ?
O14 C28 C29 116.1(3) . . ?
C30 C29 C34 118.2(3) . . ?
C30 C29 C28 116.9(3) . . ?
C34 C29 C28 124.9(3) . . ?
C31 C30 C29 122.0(3) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 118.3(3) . . ?
C33 C32 C37 123.2(3) . . ?
C31 C32 C37 118.5(3) . . ?
C32 C33 C34 121.9(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 119.5(3) . . ?
C33 C34 C35 113.2(2) . . ?
C29 C34 C35 127.2(2) . . ?
O16 C35 O15 123.6(3) . . ?
O16 C35 C34 118.4(2) . . ?
O15 C35 C34 117.5(2) . . ?
F7 C36 F9 107.1(4) . . ?
F7 C36 F8 107.2(4) . . ?
F9 C36 F8 106.1(3) . . ?
F7 C36 C37 111.6(3) . . ?
F9 C36 C37 111.6(3) . . ?
F8 C36 C37 112.9(4) . . ?
C23 C37 C36 112.8(3) . . ?
C23 C37 C32 110.5(2) . . ?
C36 C37 C32 105.6(3) . . ?
C23 C37 C38 106.1(3) . . ?
C36 C37 C38 110.3(4) . . ?
C32 C37 C38 111.6(3) . . ?
F12 C38 F11 108.4(4) . . ?
F12 C38 F10 107.8(4) . . ?
F11 C38 F10 105.7(3) . . ?
F12 C38 C37 112.1(3) . . ?
F11 C38 C37 112.2(4) . . ?
F10 C38 C37 110.3(3) . . ?
O18 C39 O17 124.1(3) . . ?
O18 C39 C40 122.0(3) . . ?
O17 C39 C40 113.9(3) . . ?
C41 C40 C45 119.7(3) . . ?
C41 C40 C39 118.9(3) . . ?
C45 C40 C39 121.4(3) . . ?
C40 C41 C42 121.1(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 118.3(3) . . ?
C43 C42 C56 117.4(3) . . ?
C41 C42 C56 124.3(3) . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 118.9(3) . . ?
C44 C45 C46 117.2(3) . . ?
C40 C45 C46 123.7(3) . . ?
O20 C46 O19 124.4(3) . . ?
O20 C46 C45 123.5(3) . . ?
O19 C46 C45 111.9(3) . . ?
O21 C47 O22 124.3(4) . . ?
O21 C47 C48 122.2(3) . . ?
O22 C47 C48 113.2(3) . . ?
C49 C48 C53 119.1(3) . . ?
C49 C48 C47 116.9(3) . . ?
C53 C48 C47 123.8(3) . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 121.4(3) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 118.1(3) . . ?
C50 C51 C56 117.1(3) . . ?
C52 C51 C56 124.8(3) . . ?
C51 C52 C53 121.4(3) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C48 C53 C52 119.4(3) . . ?
C48 C53 C54 119.8(3) . . ?
C52 C53 C54 120.7(3) . . ?
O23 C54 O24 126.4(3) . . ?
O23 C54 C53 117.9(3) . . ?
O24 C54 C53 115.7(3) . . ?
F13 C55 F14 107.6(3) . . ?
F13 C55 F15 107.0(4) . . ?
F14 C55 F15 106.6(3) . . ?
F13 C55 C56 112.0(3) . . ?
F14 C55 C56 112.7(4) . . ?
F15 C55 C56 110.8(3) . . ?
C57 C56 C51 112.1(3) . . ?
C57 C56 C42 106.7(3) . . ?
C51 C56 C42 109.9(3) . . ?
C57 C56 C55 109.2(3) . . ?
C51 C56 C55 106.5(3) . . ?
C42 C56 C55 112.5(3) . . ?
F18 C57 F16 107.4(4) . . ?
F18 C57 F17 107.3(3) . . ?
F16 C57 F17 106.5(3) . . ?
F18 C57 C56 111.4(3) . . ?
F16 C57 C56 111.1(3) . . ?
F17 C57 C56 112.7(4) . . ?
N1 C58 C59 122.6(4) . . ?
N1 C58 H58 118.7 . . ?
C59 C58 H58 118.7 . . ?
C60 C59 C58 119.3(4) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 120.2(4) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C69 C61 C60 116.4(4) . . ?
C69 C61 C62 118.8(4) . . ?
C60 C61 C62 124.8(4) . . ?
C63 C62 C61 121.1(4) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 121.9(4) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C68 C64 C65 116.4(3) . . ?
C68 C64 C63 117.8(4) . . ?
C65 C64 C63 125.8(4) . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 119.8(4) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
N2 C67 C66 122.3(4) . . ?
N2 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
N2 C68 C64 123.0(3) . . ?
N2 C68 C69 116.5(3) . . ?
C64 C68 C69 120.5(3) . . ?
N1 C69 C61 123.7(3) . . ?
N1 C69 C68 116.4(3) . . ?
C61 C69 C68 119.9(3) . . ?
N3 C70 C71 122.7(3) . . ?
N3 C70 H70 118.6 . . ?
C71 C70 H70 118.6 . . ?
C72 C71 C70 119.6(3) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 120.2(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C72 C73 C81 116.8(3) . . ?
C72 C73 C74 125.6(3) . . ?
C81 C73 C74 117.6(4) . . ?
C75 C74 C73 122.1(4) . . ?
C75 C74 H74 118.9 . . ?
C73 C74 H74 118.9 . . ?
C74 C75 C76 121.3(4) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C77 C76 C80 116.9(3) . . ?
C77 C76 C75 125.0(4) . . ?
C80 C76 C75 118.1(4) . . ?
C78 C77 C76 120.3(4) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C79 118.9(4) . . ?
C77 C78 H78 120.5 . . ?
C79 C78 H78 120.5 . . ?
N4 C79 C78 123.4(3) . . ?
N4 C79 H79 118.3 . . ?
C78 C79 H79 118.3 . . ?
N4 C80 C76 123.4(3) . . ?
N4 C80 C81 116.5(3) . . ?
C76 C80 C81 120.2(3) . . ?
N3 C81 C73 122.6(3) . . ?
N3 C81 C80 116.7(2) . . ?
C73 C81 C80 120.7(3) . . ?
N5 C82 C83 121.7(4) . . ?
N5 C82 H82 119.1 . . ?
C83 C82 H82 119.1 . . ?
C84 C83 C82 119.4(4) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C83 C84 C85 120.2(3) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C84 C85 C93 117.5(4) . . ?
C84 C85 C86 125.6(4) . . ?
C93 C85 C86 116.9(4) . . ?
C87 C86 C85 122.0(4) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C86 C87 C88 121.9(4) . . ?
C86 C87 H87 119.0 . . ?
C88 C87 H87 119.0 . . ?
C89 C88 C92 116.7(3) . . ?
C89 C88 C87 125.9(4) . . ?
C92 C88 C87 117.5(4) . . ?
C90 C89 C88 120.6(3) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C89 C90 C91 118.9(4) . . ?
C89 C90 H90 120.5 . . ?
C91 C90 H90 120.5 . . ?
N6 C91 C90 122.4(3) . . ?
N6 C91 H91 118.8 . . ?
C90 C91 H91 118.8 . . ?
N6 C92 C88 122.9(3) . . ?
N6 C92 C93 116.5(3) . . ?
C88 C92 C93 120.5(3) . . ?
N5 C93 C85 121.8(3) . . ?
N5 C93 C92 117.0(3) . . ?
C85 C93 C92 121.1(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 Cu3 N1 C58 -9.1(3) . . . . ?
N2 Cu3 N1 C58 178.8(3) . . . . ?
O6 Cu3 N1 C58 88.8(3) 2_545 . . . ?
O1 Cu3 N1 C69 171.1(2) . . . . ?
N2 Cu3 N1 C69 -1.0(2) . . . . ?
O6 Cu3 N1 C69 -90.9(3) 2_545 . . . ?
O1 Cu3 N2 C67 117.9(7) . . . . ?
N1 Cu3 N2 C67 175.3(4) . . . . ?
O6 Cu3 N2 C67 -48.6(4) 2_545 . . . ?
O1 Cu3 N2 C68 -55.3(9) . . . . ?
N1 Cu3 N2 C68 2.1(2) . . . . ?
O6 Cu3 N2 C68 138.1(2) 2_545 . . . ?
O9 Cu2 N3 C70 143.2(9) . . . . ?
O17 Cu2 N3 C70 -9.5(3) . . . . ?
N4 Cu2 N3 C70 176.0(3) . . . . ?
O3 Cu2 N3 C70 -92.9(3) . . . . ?
O9 Cu2 N3 C81 -36.3(11) . . . . ?
O17 Cu2 N3 C81 171.1(2) . . . . ?
N4 Cu2 N3 C81 -3.5(2) . . . . ?
O3 Cu2 N3 C81 87.6(2) . . . . ?
O9 Cu2 N4 C79 -2.3(3) . . . . ?
O17 Cu2 N4 C79 100.3(10) . . . . ?
N3 Cu2 N4 C79 -179.1(3) . . . . ?
O3 Cu2 N4 C79 81.4(3) . . . . ?
O9 Cu2 N4 C80 -179.6(2) . . . . ?
O17 Cu2 N4 C80 -77.0(10) . . . . ?
N3 Cu2 N4 C80 3.6(2) . . . . ?
O3 Cu2 N4 C80 -95.9(2) . . . . ?
O24 Cu1 N5 C82 1.4(3) 1_565 . . . ?
O15 Cu1 N5 C82 117.2(7) . . . . ?
N6 Cu1 N5 C82 -179.9(3) . . . . ?
O7 Cu1 N5 C82 -97.4(3) 3_575 . . . ?
O24 Cu1 N5 C93 176.7(2) 1_565 . . . ?
O15 Cu1 N5 C93 -67.5(7) . . . . ?
N6 Cu1 N5 C93 -4.7(2) . . . . ?
O7 Cu1 N5 C93 77.9(2) 3_575 . . . ?
O24 Cu1 N6 C91 -170.0(8) 1_565 . . . ?
O15 Cu1 N6 C91 -9.3(3) . . . . ?
N5 Cu1 N6 C91 177.7(3) . . . . ?
O7 Cu1 N6 C91 89.5(3) 3_575 . . . ?
O24 Cu1 N6 C92 16.8(10) 1_565 . . . ?
O15 Cu1 N6 C92 177.5(2) . . . . ?
N5 Cu1 N6 C92 4.6(2) . . . . ?
O7 Cu1 N6 C92 -83.7(2) 3_575 . . . ?
N1 Cu3 O1 C1 -139.4(3) . . . . ?
N2 Cu3 O1 C1 -82.7(8) . . . . ?
O6 Cu3 O1 C1 83.9(3) 2_545 . . . ?
O9 Cu2 O3 C8 -64.7(3) . . . . ?
O17 Cu2 O3 C8 24.4(3) . . . . ?
N3 Cu2 O3 C8 120.2(3) . . . . ?
N4 Cu2 O3 C8 -157.4(3) . . . . ?
O17 Cu2 O9 C20 82.5(2) . . . . ?
N3 Cu2 O9 C20 -70.3(10) . . . . ?
N4 Cu2 O9 C20 -102.8(2) . . . . ?
O3 Cu2 O9 C20 165.0(2) . . . . ?
O24 Cu1 O15 C35 82.77(17) 1_565 . . . ?
N5 Cu1 O15 C35 -33.0(7) . . . . ?
N6 Cu1 O15 C35 -95.11(18) . . . . ?
O7 Cu1 O15 C35 -177.90(16) 3_575 . . . ?
O9 Cu2 O17 C39 -96.4(2) . . . . ?
N3 Cu2 O17 C39 80.9(2) . . . . ?
N4 Cu2 O17 C39 160.8(9) . . . . ?
O3 Cu2 O17 C39 179.9(2) . . . . ?
Cu3 O1 C1 O2 4.6(5) . . . . ?
Cu3 O1 C1 C2 -175.53(19) . . . . ?
O2 C1 C2 C3 -162.5(3) . . . . ?
O1 C1 C2 C3 17.6(4) . . . . ?
O2 C1 C2 C7 14.6(4) . . . . ?
O1 C1 C2 C7 -165.3(3) . . . . ?
C7 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C4 175.6(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 C18 177.7(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C18 C4 C5 C6 -177.1(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C2 -1.0(5) . . . . ?
C5 C6 C7 C8 171.9(3) . . . . ?
C3 C2 C7 C6 1.7(4) . . . . ?
C1 C2 C7 C6 -175.5(3) . . . . ?
C3 C2 C7 C8 -170.7(3) . . . . ?
C1 C2 C7 C8 12.1(4) . . . . ?
Cu2 O3 C8 O4 -21.2(5) . . . . ?
Cu2 O3 C8 C7 151.8(2) . . . . ?
C6 C7 C8 O3 -106.4(4) . . . . ?
C2 C7 C8 O3 66.2(4) . . . . ?
C6 C7 C8 O4 67.3(4) . . . . ?
C2 C7 C8 O4 -120.1(3) . . . . ?
Cu3 O6 C9 O5 -14.5(4) 2 . . . ?
Cu3 O6 C9 C10 158.2(2) 2 . . . ?
O5 C9 C10 C11 119.8(3) . . . . ?
O6 C9 C10 C11 -53.0(5) . . . . ?
O5 C9 C10 C15 -54.3(5) . . . . ?
O6 C9 C10 C15 132.8(4) . . . . ?
C15 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C12 -174.6(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C10 C11 C12 C18 176.4(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C18 C12 C13 C14 -176.1(3) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C10 0.7(5) . . . . ?
C13 C14 C15 C16 178.9(3) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
C9 C10 C15 C14 173.7(3) . . . . ?
C11 C10 C15 C16 -178.3(3) . . . . ?
C9 C10 C15 C16 -4.3(5) . . . . ?
Cu1 O7 C16 O8 68.0(3) 3_575 . . . ?
Cu1 O7 C16 C15 -112.8(2) 3_575 . . . ?
C14 C15 C16 O7 -32.4(4) . . . . ?
C10 C15 C16 O7 145.7(3) . . . . ?
C14 C15 C16 O8 146.9(3) . . . . ?
C10 C15 C16 O8 -35.1(4) . . . . ?
C3 C4 C18 C19 -102.0(4) . . . . ?
C5 C4 C18 C19 75.1(4) . . . . ?
C3 C4 C18 C17 17.7(4) . . . . ?
C5 C4 C18 C17 -165.2(3) . . . . ?
C3 C4 C18 C12 135.5(3) . . . . ?
C5 C4 C18 C12 -47.4(4) . . . . ?
F3 C17 C18 C4 51.2(4) . . . . ?
F1 C17 C18 C4 170.9(3) . . . . ?
F2 C17 C18 C4 -70.1(4) . . . . ?
F3 C17 C18 C19 169.8(3) . . . . ?
F1 C17 C18 C19 -70.5(4) . . . . ?
F2 C17 C18 C19 48.5(4) . . . . ?
F3 C17 C18 C12 -69.0(3) . . . . ?
F1 C17 C18 C12 50.7(4) . . . . ?
F2 C17 C18 C12 169.7(3) . . . . ?
C11 C12 C18 C4 138.6(3) . . . . ?
C13 C12 C18 C4 -45.2(4) . . . . ?
C11 C12 C18 C19 19.3(4) . . . . ?
C13 C12 C18 C19 -164.4(3) . . . . ?
C11 C12 C18 C17 -99.6(4) . . . . ?
C13 C12 C18 C17 76.6(4) . . . . ?
C4 C18 C19 F6 -69.1(3) . . . . ?
C17 C18 C19 F6 169.0(3) . . . . ?
C12 C18 C19 F6 51.9(4) . . . . ?
C4 C18 C19 F4 50.5(4) . . . . ?
C17 C18 C19 F4 -71.3(4) . . . . ?
C12 C18 C19 F4 171.5(3) . . . . ?
C4 C18 C19 F5 170.1(3) . . . . ?
C17 C18 C19 F5 48.3(4) . . . . ?
C12 C18 C19 F5 -68.9(4) . . . . ?
Cu2 O9 C20 O10 14.3(4) . . . . ?
Cu2 O9 C20 C21 -167.2(2) . . . . ?
O10 C20 C21 C22 156.7(3) . . . . ?
O9 C20 C21 C22 -21.8(4) . . . . ?
O10 C20 C21 C26 -22.4(5) . . . . ?
O9 C20 C21 C26 159.0(3) . . . . ?
C26 C21 C22 C23 1.8(5) . . . . ?
C20 C21 C22 C23 -177.4(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C21 C22 C23 C37 175.2(3) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C37 C23 C24 C25 -177.3(3) . . . . ?
C23 C24 C25 C26 2.0(6) . . . . ?
C24 C25 C26 C21 -0.9(6) . . . . ?
C24 C25 C26 C27 -175.9(4) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
C20 C21 C26 C25 178.2(3) . . . . ?
C22 C21 C26 C27 173.8(3) . . . . ?
C20 C21 C26 C27 -7.0(5) . . . . ?
C25 C26 C27 O11 101.2(5) . . . . ?
C21 C26 C27 O11 -73.6(6) . . . . ?
C25 C26 C27 O12 -76.7(4) . . . . ?
C21 C26 C27 O12 108.5(4) . . . . ?
O13 C28 C29 C30 -21.2(4) . . . . ?
O14 C28 C29 C30 159.4(3) . . . . ?
O13 C28 C29 C34 157.6(3) . . . . ?
O14 C28 C29 C34 -21.8(4) . . . . ?
C34 C29 C30 C31 0.7(5) . . . . ?
C28 C29 C30 C31 179.7(3) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C30 C31 C32 C37 -178.3(3) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C37 C32 C33 C34 178.2(3) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C32 C33 C34 C35 -177.1(3) . . . . ?
C30 C29 C34 C33 -0.8(4) . . . . ?
C28 C29 C34 C33 -179.6(3) . . . . ?
C30 C29 C34 C35 175.9(3) . . . . ?
C28 C29 C34 C35 -2.9(5) . . . . ?
Cu1 O15 C35 O16 12.8(3) . . . . ?
Cu1 O15 C35 C34 -159.12(18) . . . . ?
C33 C34 C35 O16 -62.7(3) . . . . ?
C29 C34 C35 O16 120.4(3) . . . . ?
C33 C34 C35 O15 109.6(3) . . . . ?
C29 C34 C35 O15 -67.2(4) . . . . ?
C22 C23 C37 C36 25.4(5) . . . . ?
C24 C23 C37 C36 -158.7(3) . . . . ?
C22 C23 C37 C32 143.4(3) . . . . ?
C24 C23 C37 C32 -40.7(4) . . . . ?
C22 C23 C37 C38 -95.5(4) . . . . ?
C24 C23 C37 C38 80.4(4) . . . . ?
F7 C36 C37 C23 50.0(4) . . . . ?
F9 C36 C37 C23 169.8(4) . . . . ?
F8 C36 C37 C23 -70.8(5) . . . . ?
F7 C36 C37 C32 -70.9(3) . . . . ?
F9 C36 C37 C32 48.9(5) . . . . ?
F8 C36 C37 C32 168.3(3) . . . . ?
F7 C36 C37 C38 168.4(3) . . . . ?
F9 C36 C37 C38 -71.8(5) . . . . ?
F8 C36 C37 C38 47.6(4) . . . . ?
C33 C32 C37 C23 137.3(3) . . . . ?
C31 C32 C37 C23 -45.2(4) . . . . ?
C33 C32 C37 C36 -100.3(4) . . . . ?
C31 C32 C37 C36 77.1(4) . . . . ?
C33 C32 C37 C38 19.5(5) . . . . ?
C31 C32 C37 C38 -163.0(3) . . . . ?
C23 C37 C38 F12 -67.8(3) . . . . ?
C36 C37 C38 F12 169.7(3) . . . . ?
C32 C37 C38 F12 52.6(4) . . . . ?
C23 C37 C38 F11 169.8(3) . . . . ?
C36 C37 C38 F11 47.4(4) . . . . ?
C32 C37 C38 F11 -69.7(4) . . . . ?
C23 C37 C38 F10 52.3(5) . . . . ?
C36 C37 C38 F10 -70.1(4) . . . . ?
C32 C37 C38 F10 172.7(4) . . . . ?
Cu2 O17 C39 O18 -20.5(5) . . . . ?
Cu2 O17 C39 C40 159.6(2) . . . . ?
O18 C39 C40 C41 121.7(4) . . . . ?
O17 C39 C40 C41 -58.4(4) . . . . ?
O18 C39 C40 C45 -55.2(5) . . . . ?
O17 C39 C40 C45 124.7(3) . . . . ?
C45 C40 C41 C42 -0.7(5) . . . . ?
C39 C40 C41 C42 -177.7(3) . . . . ?
C40 C41 C42 C43 3.0(5) . . . . ?
C40 C41 C42 C56 -177.4(3) . . . . ?
C41 C42 C43 C44 -1.9(6) . . . . ?
C56 C42 C43 C44 178.4(4) . . . . ?
C42 C43 C44 C45 -1.4(6) . . . . ?
C43 C44 C45 C40 3.8(6) . . . . ?
C43 C44 C45 C46 -170.6(4) . . . . ?
C41 C40 C45 C44 -2.7(5) . . . . ?
C39 C40 C45 C44 174.2(3) . . . . ?
C41 C40 C45 C46 171.3(3) . . . . ?
C39 C40 C45 C46 -11.8(5) . . . . ?
C44 C45 C46 O20 -36.2(5) . . . . ?
C40 C45 C46 O20 149.7(4) . . . . ?
C44 C45 C46 O19 139.4(3) . . . . ?
C40 C45 C46 O19 -34.7(5) . . . . ?
O21 C47 C48 C49 -89.1(4) . . . . ?
O22 C47 C48 C49 85.0(4) . . . . ?
O21 C47 C48 C53 85.4(5) . . . . ?
O22 C47 C48 C53 -100.4(4) . . . . ?
C53 C48 C49 C50 0.3(5) . . . . ?
C47 C48 C49 C50 175.2(3) . . . . ?
C48 C49 C50 C51 -0.7(6) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C49 C50 C51 C56 -178.6(3) . . . . ?
C50 C51 C52 C53 0.7(5) . . . . ?
C56 C51 C52 C53 179.3(3) . . . . ?
C49 C48 C53 C52 0.5(5) . . . . ?
C47 C48 C53 C52 -174.0(3) . . . . ?
C49 C48 C53 C54 -179.7(3) . . . . ?
C47 C48 C53 C54 5.9(5) . . . . ?
C51 C52 C53 C48 -1.0(5) . . . . ?
C51 C52 C53 C54 179.2(3) . . . . ?
Cu1 O24 C54 O23 4.0(5) 1_545 . . . ?
Cu1 O24 C54 C53 -176.80(19) 1_545 . . . ?
C48 C53 C54 O23 2.1(5) . . . . ?
C52 C53 C54 O23 -178.1(3) . . . . ?
C48 C53 C54 O24 -177.2(3) . . . . ?
C52 C53 C54 O24 2.6(4) . . . . ?
C50 C51 C56 C57 -166.3(3) . . . . ?
C52 C51 C56 C57 15.1(5) . . . . ?
C50 C51 C56 C42 -47.8(4) . . . . ?
C52 C51 C56 C42 133.6(3) . . . . ?
C50 C51 C56 C55 74.3(4) . . . . ?
C52 C51 C56 C55 -104.3(4) . . . . ?
C43 C42 C56 C57 78.6(4) . . . . ?
C41 C42 C56 C57 -101.0(4) . . . . ?
C43 C42 C56 C51 -43.2(4) . . . . ?
C41 C42 C56 C51 137.2(3) . . . . ?
C43 C42 C56 C55 -161.6(4) . . . . ?
C41 C42 C56 C55 18.7(5) . . . . ?
F13 C55 C56 C57 169.2(3) . . . . ?
F14 C55 C56 C57 47.8(4) . . . . ?
F15 C55 C56 C57 -71.5(4) . . . . ?
F13 C55 C56 C51 -69.5(3) . . . . ?
F14 C55 C56 C51 169.0(3) . . . . ?
F15 C55 C56 C51 49.8(5) . . . . ?
F13 C55 C56 C42 50.9(4) . . . . ?
F14 C55 C56 C42 -70.6(4) . . . . ?
F15 C55 C56 C42 170.2(4) . . . . ?
C51 C56 C57 F18 51.1(4) . . . . ?
C42 C56 C57 F18 -69.2(4) . . . . ?
C55 C56 C57 F18 168.9(3) . . . . ?
C51 C56 C57 F16 170.9(3) . . . . ?
C42 C56 C57 F16 50.6(4) . . . . ?
C55 C56 C57 F16 -71.3(4) . . . . ?
C51 C56 C57 F17 -69.6(4) . . . . ?
C42 C56 C57 F17 170.1(3) . . . . ?
C55 C56 C57 F17 48.2(4) . . . . ?
C69 N1 C58 C59 0.3(5) . . . . ?
Cu3 N1 C58 C59 -179.5(3) . . . . ?
N1 C58 C59 C60 0.1(6) . . . . ?
C58 C59 C60 C61 -1.2(6) . . . . ?
C59 C60 C61 C69 1.8(6) . . . . ?
C59 C60 C61 C62 -178.1(4) . . . . ?
C69 C61 C62 C63 -1.0(6) . . . . ?
C60 C61 C62 C63 179.0(4) . . . . ?
C61 C62 C63 C64 1.3(7) . . . . ?
C62 C63 C64 C68 0.2(6) . . . . ?
C62 C63 C64 C65 -179.0(4) . . . . ?
C68 C64 C65 C66 0.0(6) . . . . ?
C63 C64 C65 C66 179.3(4) . . . . ?
C64 C65 C66 C67 1.6(7) . . . . ?
C68 N2 C67 C66 -0.5(6) . . . . ?
Cu3 N2 C67 C66 -173.3(3) . . . . ?
C65 C66 C67 N2 -1.4(7) . . . . ?
C67 N2 C68 C64 2.2(5) . . . . ?
Cu3 N2 C68 C64 176.3(3) . . . . ?
C67 N2 C68 C69 -177.0(3) . . . . ?
Cu3 N2 C68 C69 -2.9(4) . . . . ?
C65 C64 C68 N2 -2.0(5) . . . . ?
C63 C64 C68 N2 178.7(3) . . . . ?
C65 C64 C68 C69 177.2(3) . . . . ?
C63 C64 C68 C69 -2.1(5) . . . . ?
C58 N1 C69 C61 0.4(5) . . . . ?
Cu3 N1 C69 C61 -179.8(3) . . . . ?
C58 N1 C69 C68 179.8(3) . . . . ?
Cu3 N1 C69 C68 -0.3(3) . . . . ?
C60 C61 C69 N1 -1.4(5) . . . . ?
C62 C61 C69 N1 178.5(3) . . . . ?
C60 C61 C69 C68 179.2(3) . . . . ?
C62 C61 C69 C68 -0.9(5) . . . . ?
N2 C68 C69 N1 2.2(4) . . . . ?
C64 C68 C69 N1 -177.0(3) . . . . ?
N2 C68 C69 C61 -178.3(3) . . . . ?
C64 C68 C69 C61 2.5(5) . . . . ?
C81 N3 C70 C71 -0.7(5) . . . . ?
Cu2 N3 C70 C71 179.9(2) . . . . ?
N3 C70 C71 C72 -1.3(5) . . . . ?
C70 C71 C72 C73 2.0(6) . . . . ?
C71 C72 C73 C81 -0.9(5) . . . . ?
C71 C72 C73 C74 178.3(4) . . . . ?
C72 C73 C74 C75 -177.8(5) . . . . ?
C81 C73 C74 C75 1.4(7) . . . . ?
C73 C74 C75 C76 -0.4(8) . . . . ?
C74 C75 C76 C77 179.5(5) . . . . ?
C74 C75 C76 C80 -0.2(7) . . . . ?
C80 C76 C77 C78 0.9(6) . . . . ?
C75 C76 C77 C78 -178.9(4) . . . . ?
C76 C77 C78 C79 -0.4(6) . . . . ?
C80 N4 C79 C78 1.0(5) . . . . ?
Cu2 N4 C79 C78 -176.3(3) . . . . ?
C77 C78 C79 N4 -0.5(6) . . . . ?
C79 N4 C80 C76 -0.5(5) . . . . ?
Cu2 N4 C80 C76 177.2(3) . . . . ?
C79 N4 C80 C81 179.1(3) . . . . ?
Cu2 N4 C80 C81 -3.2(3) . . . . ?
C77 C76 C80 N4 -0.4(5) . . . . ?
C75 C76 C80 N4 179.4(4) . . . . ?
C77 C76 C80 C81 -180.0(3) . . . . ?
C75 C76 C80 C81 -0.2(5) . . . . ?
C70 N3 C81 C73 1.8(4) . . . . ?
Cu2 N3 C81 C73 -178.6(3) . . . . ?
C70 N3 C81 C80 -176.7(3) . . . . ?
Cu2 N3 C81 C80 2.8(3) . . . . ?
C72 C73 C81 N3 -1.0(5) . . . . ?
C74 C73 C81 N3 179.7(3) . . . . ?
C72 C73 C81 C80 177.4(3) . . . . ?
C74 C73 C81 C80 -1.9(5) . . . . ?
N4 C80 C81 N3 0.2(4) . . . . ?
C76 C80 C81 N3 179.9(3) . . . . ?
N4 C80 C81 C73 -178.3(3) . . . . ?
C76 C80 C81 C73 1.3(5) . . . . ?
C93 N5 C82 C83 -1.4(5) . . . . ?
Cu1 N5 C82 C83 173.5(3) . . . . ?
N5 C82 C83 C84 0.9(6) . . . . ?
C82 C83 C84 C85 0.3(6) . . . . ?
C83 C84 C85 C93 -0.9(6) . . . . ?
C83 C84 C85 C86 179.9(4) . . . . ?
C84 C85 C86 C87 178.8(5) . . . . ?
C93 C85 C86 C87 -0.3(7) . . . . ?
C85 C86 C87 C88 -0.4(8) . . . . ?
C86 C87 C88 C89 -178.0(5) . . . . ?
C86 C87 C88 C92 0.8(7) . . . . ?
C92 C88 C89 C90 -0.4(6) . . . . ?
C87 C88 C89 C90 178.4(4) . . . . ?
C88 C89 C90 C91 0.7(6) . . . . ?
C92 N6 C91 C90 -1.0(5) . . . . ?
Cu1 N6 C91 C90 -173.7(3) . . . . ?
C89 C90 C91 N6 0.0(6) . . . . ?
C91 N6 C92 C88 1.3(5) . . . . ?
Cu1 N6 C92 C88 175.2(3) . . . . ?
C91 N6 C92 C93 -177.7(3) . . . . ?
Cu1 N6 C92 C93 -3.7(3) . . . . ?
C89 C88 C92 N6 -0.6(5) . . . . ?
C87 C88 C92 N6 -179.5(3) . . . . ?
C89 C88 C92 C93 178.4(3) . . . . ?
C87 C88 C92 C93 -0.5(5) . . . . ?
C82 N5 C93 C85 0.8(5) . . . . ?
Cu1 N5 C93 C85 -175.0(3) . . . . ?
C82 N5 C93 C92 179.8(3) . . . . ?
Cu1 N5 C93 C92 4.1(3) . . . . ?
C84 C85 C93 N5 0.4(5) . . . . ?
C86 C85 C93 N5 179.6(3) . . . . ?
C84 C85 C93 C92 -178.6(3) . . . . ?
C86 C85 C93 C92 0.6(5) . . . . ?
N6 C92 C93 N5 -0.2(4) . . . . ?
C88 C92 C93 N5 -179.2(3) . . . . ?
N6 C92 C93 C85 178.8(3) . . . . ?
C88 C92 C93 C85 -0.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.058

#==================================================

data_CCDC004
_database_code_depnum_ccdc_archive 'CCDC 681790'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H16 Cu F6 N2 O8, 1.54(H2 O)'
_chemical_formula_sum            'C29 H19.08 Cu F6 N2 O9.54'
_chemical_formula_weight         725.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   7.6241(10)
_cell_length_b                   15.4069(19)
_cell_length_c                   25.531(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2999.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3384
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      22.29

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1465
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8142
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex 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            15098
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5310
_reflns_number_gt                4527
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0279P)²+0.3915P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(13)
_refine_ls_number_reflns         5310
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Cu1 Cu -0.02437(5) 0.23607(3) 0.693467(15) 0.02887(12) Uani 1 1 d . . .
O1 O 0.1378(3) 0.15166(15) 0.66444(9) 0.0329(6) Uani 1 1 d . . .
O2 O 0.3553(3) 0.24533(15) 0.64787(9) 0.0358(6) Uani 1 1 d . . .
O3 O 0.6160(4) 0.13634(16) 0.70815(9) 0.0360(6) Uani 1 1 d . . .
O4 O 0.8008(3) 0.18596(16) 0.64686(9) 0.0344(6) Uani 1 1 d . . .
O5 O 0.7207(4) -0.14427(16) 0.29651(10) 0.0501(8) Uani 1 1 d . . .
H5 H 0.7658 -0.1394 0.2675 0.075 Uiso 1 1 calc R . .
O6 O 0.6485(4) -0.00701(19) 0.28309(11) 0.0624(9) Uani 1 1 d . . .
O7 O 0.7694(4) 0.09732(17) 0.37035(15) 0.0607(9) Uani 1 1 d . . .
H7 H 0.7966 0.1483 0.3661 0.091 Uiso 1 1 calc R . .
O8 O 0.5007(4) 0.15198(16) 0.36922(10) 0.0467(7) Uani 1 1 d . . .
O1W O 0.559(10) 0.250(2) 0.4735(9) 0.71(5) Uani 0.58(5) 1 d P A 1
O2W O 0.278(8) 0.2337(14) 0.4733(6) 0.59(4) Uani 0.96(5) 1 d P B 2
N1 N -0.1789(4) 0.32558(18) 0.72504(11) 0.0313(7) Uani 1 1 d . . .
N2 N 0.1251(4) 0.2695(2) 0.75500(10) 0.0323(7) Uani 1 1 d . . .
C1 C 0.2860(5) 0.1727(2) 0.64548(13) 0.0262(8) Uani 1 1 d . . .
C2 C 0.3828(5) 0.1027(2) 0.61621(12) 0.0232(8) Uani 1 1 d . . .
C3 C 0.2930(5) 0.0495(2) 0.58175(12) 0.0243(8) Uani 1 1 d . . .
H3 H 0.1712 0.0523 0.5802 0.029 Uiso 1 1 calc R . .
C4 C 0.3826(5) -0.0082(2) 0.54943(12) 0.0240(8) Uani 1 1 d . . .
C5 C 0.5647(5) -0.0114(2) 0.55274(13) 0.0281(9) Uani 1 1 d . . .
H5A H 0.6264 -0.0495 0.5314 0.034 Uiso 1 1 calc R . .
C6 C 0.6552(5) 0.0412(2) 0.58718(13) 0.0281(8) Uani 1 1 d . . .
H6 H 0.7770 0.0386 0.5886 0.034 Uiso 1 1 calc R . .
C7 C 0.5646(4) 0.0984(2) 0.61996(12) 0.0225(8) Uani 1 1 d . . .
C8 C 0.6669(5) 0.1448(2) 0.66209(13) 0.0243(8) Uani 1 1 d . . .
C9 C 0.6501(5) -0.0712(2) 0.30989(14) 0.0346(8) Uani 1 1 d . . .
C10 C 0.5652(5) -0.0728(2) 0.36302(12) 0.0293(9) Uani 1 1 d . . .
C11 C 0.5043(6) -0.1503(2) 0.38359(12) 0.0341(9) Uani 1 1 d . . .
H11 H 0.5229 -0.2015 0.3652 0.041 Uiso 1 1 calc R . .
C12 C 0.4163(5) -0.1530(2) 0.43111(13) 0.0310(9) Uani 1 1 d . . .
H12 H 0.3763 -0.2058 0.4441 0.037 Uiso 1 1 calc R . .
C13 C 0.3875(5) -0.0773(2) 0.45929(12) 0.0257(8) Uani 1 1 d . . .
C14 C 0.4463(5) 0.0008(2) 0.43845(12) 0.0297(8) Uani 1 1 d . . .
H14 H 0.4254 0.0521 0.4566 0.036 Uiso 1 1 calc R . .
C15 C 0.5357(5) 0.0036(2) 0.39112(12) 0.0279(8) Uani 1 1 d . . .
C16 C 0.5991(5) 0.0910(2) 0.37423(14) 0.0341(9) Uani 1 1 d . . .
C17 C 0.0993(5) -0.0502(3) 0.50035(16) 0.0478(12) Uani 1 1 d . . .
C18 C 0.2908(5) -0.0733(2) 0.51238(13) 0.0283(8) Uani 1 1 d . . .
C19 C 0.2939(6) -0.1616(2) 0.54100(14) 0.0395(10) Uani 1 1 d . . .
C20 C -0.3315(5) 0.3520(2) 0.70574(16) 0.0430(11) Uani 1 1 d . . .
H20 H -0.3797 0.3217 0.6777 0.052 Uiso 1 1 calc R . .
C21 C -0.4216(6) 0.4225(3) 0.72533(17) 0.0526(12) Uani 1 1 d . . .
H21 H -0.5285 0.4391 0.7109 0.063 Uiso 1 1 calc R . .
C22 C -0.3509(6) 0.4673(3) 0.76630(17) 0.0520(12) Uani 1 1 d . . .
H22 H -0.4095 0.5148 0.7804 0.062 Uiso 1 1 calc R . .
C23 C -0.1925(6) 0.4415(2) 0.78648(15) 0.0444(11) Uani 1 1 d . . .
H23 H -0.1422 0.4720 0.8141 0.053 Uiso 1 1 calc R . .
C24 C -0.1080(5) 0.3704(2) 0.76573(13) 0.0294(8) Uani 1 1 d . . .
C25 C 0.0629(5) 0.3373(2) 0.78264(13) 0.0305(9) Uani 1 1 d . . .
C26 C 0.1554(6) 0.3692(3) 0.82521(15) 0.0501(12) Uani 1 1 d . . .
H26 H 0.1114 0.4158 0.8443 0.060 Uiso 1 1 calc R . .
C27 C 0.3111(7) 0.3320(3) 0.83916(17) 0.0595(13) Uani 1 1 d . . .
H27 H 0.3746 0.3535 0.8674 0.071 Uiso 1 1 calc R . .
C28 C 0.3725(5) 0.2631(3) 0.81126(15) 0.0525(11) Uani 1 1 d . . .
H28 H 0.4776 0.2365 0.8204 0.063 Uiso 1 1 calc R . .
C29 C 0.2768(5) 0.2337(3) 0.76947(14) 0.0436(10) Uani 1 1 d . . .
H29 H 0.3194 0.1868 0.7504 0.052 Uiso 1 1 calc R . .
F1 F 0.0346(3) -0.09970(18) 0.46226(10) 0.0701(8) Uani 1 1 d . . .
F2 F 0.0852(3) 0.03188(18) 0.48466(9) 0.0607(7) Uani 1 1 d . . .
F3 F -0.0072(3) -0.06002(17) 0.54171(10) 0.0676(8) Uani 1 1 d . . .
F4 F 0.1969(3) -0.22248(15) 0.51803(9) 0.0610(7) Uani 1 1 d . . .
F5 F 0.2348(4) -0.15404(15) 0.59023(8) 0.0627(8) Uani 1 1 d . . .
F6 F 0.4553(4) -0.19379(13) 0.54451(8) 0.0501(6) Uani 1 1 d . . .


_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
Cu1 O1 1.941(2) . ?
Cu1 O4 1.947(2) 1_455 ?
Cu1 N1 1.985(3) . ?
Cu1 N2 2.008(3) . ?
Cu1 O8 2.361(2) 3_456 ?
O1 C1 1.271(4) . ?
O2 C1 1.239(4) . ?
O3 C8 1.245(4) . ?
O4 C8 1.263(4) . ?
O4 Cu1 1.947(2) 1_655 ?
O5 C9 1.293(4) . ?
O5 H5 0.8200 . ?
O6 C9 1.203(4) . ?
O7 C16 1.305(5) . ?
O7 H7 0.8200 . ?
O8 C16 1.209(4) . ?
O8 Cu1 2.361(2) 3_556 ?
N1 C20 1.328(5) . ?
N1 C24 1.359(4) . ?
N2 C29 1.334(5) . ?
N2 C25 1.347(4) . ?
C1 C2 1.506(5) . ?
C2 C3 1.384(5) . ?
C2 C7 1.391(5) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C4 C18 1.546(5) . ?
C5 C6 1.380(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.397(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.509(5) . ?
C9 C10 1.503(5) . ?
C10 C11 1.384(5) . ?
C10 C15 1.397(4) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(5) . ?
C13 C18 1.544(5) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.494(5) . ?
C17 F2 1.331(5) . ?
C17 F1 1.331(4) . ?
C17 F3 1.341(4) . ?
C17 C18 1.534(6) . ?
C18 C19 1.545(5) . ?
C19 F6 1.329(5) . ?
C19 F4 1.331(4) . ?
C19 F5 1.340(4) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.465(5) . ?
C25 C26 1.385(5) . ?
C26 C27 1.366(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.361(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O4 86.39(10) . 1_455 ?
O1 Cu1 N1 176.82(12) . . ?
O4 Cu1 N1 96.74(12) 1_455 . ?
O1 Cu1 N2 96.27(12) . . ?
O4 Cu1 N2 165.61(12) 1_455 . ?
N1 Cu1 N2 80.84(12) . . ?
O1 Cu1 O8 100.32(10) . 3_456 ?
O4 Cu1 O8 86.03(10) 1_455 3_456 ?
N1 Cu1 O8 79.38(11) . 3_456 ?
N2 Cu1 O8 107.29(11) . 3_456 ?
C1 O1 Cu1 122.7(2) . . ?
C8 O4 Cu1 124.4(2) . 1_655 ?
C9 O5 H5 109.5 . . ?
C16 O7 H7 109.5 . . ?
C16 O8 Cu1 133.6(3) . 3_556 ?
C20 N1 C24 118.4(3) . . ?
C20 N1 Cu1 125.6(3) . . ?
C24 N1 Cu1 115.3(2) . . ?
C29 N2 C25 118.8(3) . . ?
C29 N2 Cu1 127.1(3) . . ?
C25 N2 Cu1 114.1(2) . . ?
O2 C1 O1 126.2(3) . . ?
O2 C1 C2 117.5(3) . . ?
O1 C1 C2 116.2(3) . . ?
C3 C2 C7 120.6(3) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 119.3(3) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C18 123.7(3) . . ?
C5 C4 C18 117.8(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 118.8(3) . . ?
C2 C7 C8 122.8(3) . . ?
C6 C7 C8 118.1(3) . . ?
O3 C8 O4 126.5(3) . . ?
O3 C8 C7 117.6(3) . . ?
O4 C8 C7 115.9(3) . . ?
O6 C9 O5 124.7(3) . . ?
O6 C9 C10 121.5(3) . . ?
O5 C9 C10 113.8(3) . . ?
C11 C10 C15 118.6(3) . . ?
C11 C10 C9 120.0(3) . . ?
C15 C10 C9 121.3(3) . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 118.6(3) . . ?
C12 C13 C18 124.4(3) . . ?
C14 C13 C18 117.1(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 120.0(3) . . ?
C14 C15 C16 116.0(3) . . ?
C10 C15 C16 124.0(3) . . ?
O8 C16 O7 123.5(4) . . ?
O8 C16 C15 122.0(4) . . ?
O7 C16 C15 114.3(3) . . ?
F2 C17 F1 107.1(4) . . ?
F2 C17 F3 107.2(3) . . ?
F1 C17 F3 106.6(3) . . ?
F2 C17 C18 111.0(3) . . ?
F1 C17 C18 111.5(3) . . ?
F3 C17 C18 113.1(3) . . ?
C17 C18 C13 106.7(3) . . ?
C17 C18 C19 108.3(3) . . ?
C13 C18 C19 111.9(3) . . ?
C17 C18 C4 113.8(3) . . ?
C13 C18 C4 110.3(3) . . ?
C19 C18 C4 106.0(3) . . ?
F6 C19 F4 106.3(3) . . ?
F6 C19 F5 106.3(3) . . ?
F4 C19 F5 106.7(3) . . ?
F6 C19 C18 112.0(3) . . ?
F4 C19 C18 113.8(3) . . ?
F5 C19 C18 111.2(3) . . ?
N1 C20 C21 122.9(4) . . ?
N1 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N1 C24 C23 120.8(3) . . ?
N1 C24 C25 113.7(3) . . ?
C23 C24 C25 125.4(3) . . ?
N2 C25 C26 120.5(4) . . ?
N2 C25 C24 115.4(3) . . ?
C26 C25 C24 124.1(4) . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 119.3(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 118.9(4) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
N2 C29 C28 122.7(4) . . ?
N2 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?

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
O4 Cu1 O1 C1 127.5(3) 1_455 . . . ?
N1 Cu1 O1 C1 -42(2) . . . . ?
N2 Cu1 O1 C1 -66.7(3) . . . . ?
O8 Cu1 O1 C1 42.2(3) 3_456 . . . ?
O1 Cu1 N1 C20 153(2) . . . . ?
O4 Cu1 N1 C20 -16.5(3) 1_455 . . . ?
N2 Cu1 N1 C20 177.8(3) . . . . ?
O8 Cu1 N1 C20 68.1(3) 3_456 . . . ?
O1 Cu1 N1 C24 -18(2) . . . . ?
O4 Cu1 N1 C24 172.8(2) 1_455 . . . ?
N2 Cu1 N1 C24 7.1(3) . . . . ?
O8 Cu1 N1 C24 -102.6(3) 3_456 . . . ?
O1 Cu1 N2 C29 -5.5(3) . . . . ?
O4 Cu1 N2 C29 94.4(5) 1_455 . . . ?
N1 Cu1 N2 C29 175.8(3) . . . . ?
O8 Cu1 N2 C29 -108.4(3) 3_456 . . . ?
O1 Cu1 N2 C25 172.4(2) . . . . ?
O4 Cu1 N2 C25 -87.6(5) 1_455 . . . ?
N1 Cu1 N2 C25 -6.3(3) . . . . ?
O8 Cu1 N2 C25 69.5(3) 3_456 . . . ?
Cu1 O1 C1 O2 8.5(5) . . . . ?
Cu1 O1 C1 C2 -169.8(2) . . . . ?
O2 C1 C2 C3 -135.4(3) . . . . ?
O1 C1 C2 C3 43.1(5) . . . . ?
O2 C1 C2 C7 37.8(5) . . . . ?
O1 C1 C2 C7 -143.8(3) . . . . ?
C7 C2 C3 C4 -1.3(5) . . . . ?
C1 C2 C3 C4 171.8(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C2 C3 C4 C18 176.3(3) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C18 C4 C5 C6 -176.2(3) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C3 C2 C7 C6 1.9(5) . . . . ?
C1 C2 C7 C6 -171.2(3) . . . . ?
C3 C2 C7 C8 -170.7(3) . . . . ?
C1 C2 C7 C8 16.2(5) . . . . ?
C5 C6 C7 C2 -1.6(5) . . . . ?
C5 C6 C7 C8 171.4(3) . . . . ?
Cu1 O4 C8 O3 7.2(5) 1_655 . . . ?
Cu1 O4 C8 C7 -170.0(2) 1_655 . . . ?
C2 C7 C8 O3 48.8(5) . . . . ?
C6 C7 C8 O3 -123.9(4) . . . . ?
C2 C7 C8 O4 -133.8(4) . . . . ?
C6 C7 C8 O4 53.5(4) . . . . ?
O6 C9 C10 C11 153.5(4) . . . . ?
O5 C9 C10 C11 -25.9(5) . . . . ?
O6 C9 C10 C15 -22.4(6) . . . . ?
O5 C9 C10 C15 158.2(3) . . . . ?
C15 C10 C11 C12 -0.2(6) . . . . ?
C9 C10 C11 C12 -176.2(3) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C11 C12 C13 C18 179.9(3) . . . . ?
C12 C13 C14 C15 -1.5(5) . . . . ?
C18 C13 C14 C15 179.5(3) . . . . ?
C13 C14 C15 C10 1.2(5) . . . . ?
C13 C14 C15 C16 -177.3(3) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
C9 C10 C15 C14 175.6(3) . . . . ?
C11 C10 C15 C16 178.0(4) . . . . ?
C9 C10 C15 C16 -6.1(6) . . . . ?
Cu1 O8 C16 O7 47.8(6) 3_556 . . . ?
Cu1 O8 C16 C15 -138.9(3) 3_556 . . . ?
C14 C15 C16 O8 -56.5(5) . . . . ?
C10 C15 C16 O8 125.1(4) . . . . ?
C14 C15 C16 O7 117.3(4) . . . . ?
C10 C15 C16 O7 -61.0(5) . . . . ?
F2 C17 C18 C13 -71.1(4) . . . . ?
F1 C17 C18 C13 48.3(5) . . . . ?
F3 C17 C18 C13 168.4(3) . . . . ?
F2 C17 C18 C19 168.4(3) . . . . ?
F1 C17 C18 C19 -72.3(4) . . . . ?
F3 C17 C18 C19 47.9(4) . . . . ?
F2 C17 C18 C4 50.9(4) . . . . ?
F1 C17 C18 C4 170.2(3) . . . . ?
F3 C17 C18 C4 -69.6(4) . . . . ?
C12 C13 C18 C17 -95.7(4) . . . . ?
C14 C13 C18 C17 83.2(4) . . . . ?
C12 C13 C18 C19 22.5(5) . . . . ?
C14 C13 C18 C19 -158.6(3) . . . . ?
C12 C13 C18 C4 140.2(4) . . . . ?
C14 C13 C18 C4 -40.9(4) . . . . ?
C3 C4 C18 C17 19.0(5) . . . . ?
C5 C4 C18 C17 -165.0(4) . . . . ?
C3 C4 C18 C13 138.9(3) . . . . ?
C5 C4 C18 C13 -45.1(4) . . . . ?
C3 C4 C18 C19 -99.9(4) . . . . ?
C5 C4 C18 C19 76.2(4) . . . . ?
C17 C18 C19 F6 168.7(3) . . . . ?
C13 C18 C19 F6 51.4(4) . . . . ?
C4 C18 C19 F6 -68.9(3) . . . . ?
C17 C18 C19 F4 48.0(4) . . . . ?
C13 C18 C19 F4 -69.3(4) . . . . ?
C4 C18 C19 F4 170.4(3) . . . . ?
C17 C18 C19 F5 -72.5(4) . . . . ?
C13 C18 C19 F5 170.2(3) . . . . ?
C4 C18 C19 F5 49.9(4) . . . . ?
C24 N1 C20 C21 -0.4(6) . . . . ?
Cu1 N1 C20 C21 -170.9(3) . . . . ?
N1 C20 C21 C22 0.2(7) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C20 N1 C24 C23 0.0(5) . . . . ?
Cu1 N1 C24 C23 171.5(3) . . . . ?
C20 N1 C24 C25 -178.0(3) . . . . ?
Cu1 N1 C24 C25 -6.6(4) . . . . ?
C22 C23 C24 N1 0.6(6) . . . . ?
C22 C23 C24 C25 178.4(4) . . . . ?
C29 N2 C25 C26 0.1(5) . . . . ?
Cu1 N2 C25 C26 -178.0(3) . . . . ?
C29 N2 C25 C24 -177.4(3) . . . . ?
Cu1 N2 C25 C24 4.5(4) . . . . ?
N1 C24 C25 N2 1.3(4) . . . . ?
C23 C24 C25 N2 -176.7(4) . . . . ?
N1 C24 C25 C26 -176.0(4) . . . . ?
C23 C24 C25 C26 6.0(6) . . . . ?
N2 C25 C26 C27 0.4(6) . . . . ?
C24 C25 C26 C27 177.6(4) . . . . ?
C25 C26 C27 C28 -0.8(7) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C25 N2 C29 C28 -0.1(6) . . . . ?
Cu1 N2 C29 C28 177.7(3) . . . . ?
C27 C28 C29 N2 -0.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.051

#=======================================================

data_CCDC005
_database_code_depnum_ccdc_archive 'CCDC 681791'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H18 Cu2 N3 O10 S, 2.7(H2 O)'
_chemical_formula_sum            'C31 H23.40 Cu2 N3 O12.70 S'
_chemical_formula_weight         800.28

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   19.1842(19)
_cell_length_b                   43.462(4)
_cell_length_c                   15.4484(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12881(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6932
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.40

_exptl_crystal_description       pillar
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6494
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex 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            15962
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5089
_reflns_number_gt                4629
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0825P)²+0.4983P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(15)
_refine_ls_number_reflns         5089
_refine_ls_number_parameters     455
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu -0.08404(3) 0.097664(15) 0.63702(4) 0.02439(18) Uani 1 1 d . . 4
Cu2 Cu -0.03767(3) 0.164282(16) 0.67908(4) 0.02582(18) Uani 1 1 d . . 4
N1 N -0.0140(2) 0.06551(11) 0.6013(3) 0.0268(10) Uani 1 1 d . . 4
N2 N 0.2201(2) -0.05086(12) 0.4648(3) 0.0285(11) Uani 1 1 d . . 4
N3 N -0.1156(2) 0.19439(11) 0.6972(3) 0.0302(11) Uani 1 1 d . A 4
O1 O -0.0750(2) 0.15978(9) 0.5562(2) 0.0294(9) Uani 1 1 d . . 4
O2 O -0.0891(2) 0.11086(9) 0.5159(3) 0.0298(9) Uani 1 1 d . . 4
O3 O -0.21725(19) 0.11691(9) 0.4061(2) 0.0271(9) Uani 1 1 d . . 4
O4 O -0.1630(2) 0.08883(10) 0.3057(3) 0.0416(11) Uani 1 1 d . . 4
O5 O 0.2755(3) 0.08391(12) 0.2395(3) 0.0494(13) Uani 1 1 d . . 4
O6 O 0.33014(19) 0.11946(10) 0.1592(3) 0.0339(10) Uani 1 1 d . . 4
O7 O 0.1935(2) 0.10862(10) 0.0476(3) 0.0296(9) Uani 1 1 d . . 4
O8 O 0.1855(2) 0.15842(9) 0.0091(2) 0.0280(9) Uani 1 1 d . . 4
O9 O 0.0457(2) 0.22237(11) 0.2112(3) 0.0473(13) Uani 1 1 d . . 4
O10 O 0.0775(2) 0.22003(11) 0.3658(3) 0.0491(13) Uani 1 1 d . . 4
O1W O 0.0528(7) 0.2280(2) 0.0286(6) 0.147(4) Uani 1 1 d . B 4
O2W O 0.7185(4) 0.1921(2) 0.0442(7) 0.130(4) Uani 1 1 d . C 4
S1 S 0.05977(8) 0.20460(4) 0.28658(11) 0.0324(3) Uani 1 1 d . . 4
C1 C -0.0816(2) 0.13906(14) 0.5016(4) 0.0237(12) Uani 1 1 d . . 4
C2 C -0.0760(3) 0.14895(13) 0.4086(4) 0.0236(12) Uani 1 1 d . . 4
C3 C -0.0235(3) 0.17055(13) 0.3909(4) 0.0254(11) Uani 1 1 d . . 4
H3 H 0.0032 0.1785 0.4359 0.030 Uiso 1 1 calc R . 4
C4 C -0.0113(3) 0.18001(13) 0.3073(3) 0.0257(12) Uani 1 1 d . . 4
C5 C -0.0522(3) 0.16947(16) 0.2381(4) 0.0340(14) Uani 1 1 d . . 4
H5 H -0.0456 0.1769 0.1823 0.041 Uiso 1 1 calc R . 4
C6 C -0.1031(3) 0.14739(15) 0.2558(4) 0.0329(13) Uani 1 1 d . . 4
H6 H -0.1299 0.1396 0.2107 0.040 Uiso 1 1 calc R . 4
C7 C -0.1146(3) 0.13669(13) 0.3410(4) 0.0253(12) Uani 1 1 d . . 4
C8 C -0.1684(3) 0.11159(13) 0.3507(4) 0.0264(12) Uani 1 1 d . . 4
C9 C 0.1899(2) 0.13659(13) 0.0623(4) 0.0240(12) Uani 1 1 d . . 4
C10 C 0.1858(3) 0.14660(13) 0.1569(4) 0.0241(12) Uani 1 1 d . . 4
C11 C 0.1368(3) 0.16942(13) 0.1770(4) 0.0278(12) Uani 1 1 d . . 4
H11 H 0.1114 0.1789 0.1331 0.033 Uiso 1 1 calc R . 4
C12 C 0.1263(3) 0.17778(13) 0.2616(4) 0.0278(12) Uani 1 1 d . . 4
C13 C 0.1638(3) 0.16443(16) 0.3280(4) 0.0368(15) Uani 1 1 d . . 4
H13 H 0.1556 0.1700 0.3852 0.044 Uiso 1 1 calc R . 4
C14 C 0.2141(3) 0.14256(16) 0.3079(4) 0.0348(14) Uani 1 1 d . . 4
H14 H 0.2411 0.1340 0.3518 0.042 Uiso 1 1 calc R . 4
C15 C 0.2243(3) 0.13342(14) 0.2231(4) 0.0273(12) Uani 1 1 d . . 4
C16 C 0.2808(3) 0.10944(15) 0.2062(4) 0.0305(13) Uani 1 1 d . . 4
C17 C -0.0099(3) 0.05651(15) 0.5196(4) 0.0338(13) Uani 1 1 d . . 4
H17 H -0.0400 0.0654 0.4796 0.041 Uiso 1 1 calc R . 4
C18 C 0.0373(3) 0.03435(15) 0.4904(4) 0.0352(14) Uani 1 1 d . . 4
H18 H 0.0376 0.0285 0.4325 0.042 Uiso 1 1 calc R . 4
C19 C 0.0834(3) 0.02117(13) 0.5479(4) 0.0274(12) Uani 1 1 d . . 4
C20 C 0.0793(3) 0.03047(14) 0.6353(5) 0.0367(14) Uani 1 1 d . . 4
H20 H 0.1089 0.0220 0.6766 0.044 Uiso 1 1 calc R . 4
C21 C 0.0306(3) 0.05244(15) 0.6587(4) 0.0328(14) Uani 1 1 d . . 4
H21 H 0.0284 0.0585 0.7163 0.039 Uiso 1 1 calc R . 4
C22 C 0.1329(3) -0.00294(13) 0.5192(4) 0.0300(13) Uani 1 1 d . . 4
C23 C 0.1479(3) -0.00744(14) 0.4331(4) 0.0347(13) Uani 1 1 d . . 4
H23 H 0.1292 0.0055 0.3913 0.042 Uiso 1 1 calc R . 4
C24 C 0.1912(3) -0.03156(14) 0.4094(4) 0.0354(15) Uani 1 1 d . . 4
H24 H 0.2005 -0.0343 0.3508 0.042 Uiso 1 1 calc R . 4
C25 C 0.2067(3) -0.04622(15) 0.5495(4) 0.0377(15) Uani 1 1 d . . 4
H25 H 0.2263 -0.0596 0.5895 0.045 Uiso 1 1 calc R . 4
C26 C 0.1650(3) -0.02240(16) 0.5801(4) 0.0368(15) Uani 1 1 d . . 4
H26 H 0.1585 -0.0194 0.6391 0.044 Uiso 1 1 calc R . 4
C27 C -0.1278(4) 0.21380(15) 0.6329(4) 0.0423(15) Uani 1 1 d . A 4
H27 H -0.1005 0.2126 0.5833 0.051 Uiso 1 1 calc R A 4
C28 C -0.1806(3) 0.23618(17) 0.6367(5) 0.0438(15) Uani 1 1 d . A 4
H28 H -0.1879 0.2495 0.5903 0.053 Uiso 1 1 calc R A 4
C29 C -0.2214(3) 0.23825(14) 0.7101(4) 0.0322(13) Uani 1 1 d . . 4
C30 C -0.2055(3) 0.22025(17) 0.7782(5) 0.0427(16) Uani 1 1 d . A 4
H30 H -0.2293 0.2226 0.8302 0.051 Uiso 1 1 calc R A 4
C31 C -0.1526(3) 0.19784(14) 0.7702(4) 0.0380(15) Uani 1 1 d . A 4
H31 H -0.1431 0.1851 0.8171 0.046 Uiso 1 1 calc R A 4
O3W O 0.1191(3) 0.06754(14) 0.2682(4) 0.175(19) Uani 0.349(16) 1 d PR D 1
O3W' O 0.0867(3) 0.00899(14) 0.2335(4) 0.50(7) Uani 0.351(16) 1 d PR D 2


_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
Cu1 O6 1.930(4) 9_455 ?
Cu1 O8 1.941(4) 11_455 ?
Cu1 O2 1.960(4) . ?
Cu1 N1 2.016(5) . ?
Cu2 O3 1.946(4) 3 ?
Cu2 N3 2.007(5) . ?
Cu2 O1 2.039(4) . ?
Cu2 N2 2.069(5) 4 ?
Cu2 O7 2.115(4) 11_455 ?
N1 C17 1.323(8) . ?
N1 C21 1.357(8) . ?
N2 C24 1.321(8) . ?
N2 C25 1.348(8) . ?
N2 Cu2 2.069(5) 8_544 ?
N3 C27 1.325(8) . ?
N3 C31 1.341(8) . ?
O1 C1 1.240(7) . ?
O2 C1 1.254(7) . ?
O3 C8 1.290(7) . ?
O3 Cu2 1.946(4) 11_454 ?
O4 C8 1.213(7) . ?
O5 C16 1.227(8) . ?
O6 C16 1.270(7) . ?
O6 Cu1 1.930(4) 9_554 ?
O7 C9 1.238(7) . ?
O7 Cu2 2.115(4) 3_554 ?
O8 C9 1.258(7) . ?
O8 Cu1 1.941(4) 3_554 ?
O9 S1 1.423(5) . ?
O10 S1 1.436(5) . ?
S1 C4 1.761(6) . ?
S1 C12 1.771(6) . ?
C1 C2 1.504(8) . ?
C2 C7 1.387(8) . ?
C2 C3 1.404(8) . ?
C3 C4 1.375(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(8) . ?
C5 C6 1.397(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.413(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.509(8) . ?
C9 C10 1.527(8) . ?
C10 C15 1.386(8) . ?
C10 C11 1.401(8) . ?
C11 C12 1.371(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(9) . ?
C13 C14 1.390(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.527(8) . ?
C17 C18 1.396(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.412(9) . ?
C19 C22 1.483(7) . ?
C20 C21 1.383(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.375(9) . ?
C22 C26 1.406(9) . ?
C23 C24 1.387(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.390(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.404(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.346(10) . ?
C29 C29 1.500(11) 14_455 ?
C30 C31 1.412(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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
O6 Cu1 O8 93.37(17) 9_455 11_455 ?
O6 Cu1 O2 89.05(17) 9_455 . ?
O8 Cu1 O2 167.78(17) 11_455 . ?
O6 Cu1 N1 163.23(19) 9_455 . ?
O8 Cu1 N1 92.48(18) 11_455 . ?
O2 Cu1 N1 88.54(18) . . ?
O3 Cu2 N3 175.40(18) 3 . ?
O3 Cu2 O1 90.42(16) 3 . ?
N3 Cu2 O1 86.01(18) . . ?
O3 Cu2 N2 97.10(17) 3 4 ?
N3 Cu2 N2 87.29(19) . 4 ?
O1 Cu2 N2 122.63(18) . 4 ?
O3 Cu2 O7 87.07(16) 3 11_455 ?
N3 Cu2 O7 93.35(18) . 11_455 ?
O1 Cu2 O7 134.49(16) . 11_455 ?
N2 Cu2 O7 102.74(18) 4 11_455 ?
C17 N1 C21 117.5(5) . . ?
C17 N1 Cu1 120.4(4) . . ?
C21 N1 Cu1 122.1(4) . . ?
C24 N2 C25 117.0(5) . . ?
C24 N2 Cu2 123.7(4) . 8_544 ?
C25 N2 Cu2 119.2(4) . 8_544 ?
C27 N3 C31 117.8(5) . . ?
C27 N3 Cu2 116.3(4) . . ?
C31 N3 Cu2 125.8(4) . . ?
C1 O1 Cu2 137.6(4) . . ?
C1 O2 Cu1 116.7(4) . . ?
C8 O3 Cu2 120.0(4) . 11_454 ?
C16 O6 Cu1 124.7(4) . 9_554 ?
C9 O7 Cu2 129.0(4) . 3_554 ?
C9 O8 Cu1 123.0(4) . 3_554 ?
O9 S1 O10 119.3(3) . . ?
O9 S1 C4 109.3(3) . . ?
O10 S1 C4 108.2(3) . . ?
O9 S1 C12 108.4(3) . . ?
O10 S1 C12 108.8(3) . . ?
C4 S1 C12 101.4(3) . . ?
O1 C1 O2 127.0(5) . . ?
O1 C1 C2 115.8(5) . . ?
O2 C1 C2 117.2(5) . . ?
C7 C2 C3 119.6(5) . . ?
C7 C2 C1 124.9(5) . . ?
C3 C2 C1 115.4(5) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 S1 119.0(4) . . ?
C5 C4 S1 119.5(4) . . ?
C6 C5 C4 117.8(5) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.4(5) . . ?
C2 C7 C8 124.6(5) . . ?
C6 C7 C8 115.9(5) . . ?
O4 C8 O3 126.0(5) . . ?
O4 C8 C7 118.3(5) . . ?
O3 C8 C7 115.7(5) . . ?
O7 C9 O8 128.7(5) . . ?
O7 C9 C10 117.2(5) . . ?
O8 C9 C10 114.0(5) . . ?
C15 C10 C11 119.2(5) . . ?
C15 C10 C9 124.1(5) . . ?
C11 C10 C9 116.6(5) . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 S1 119.2(4) . . ?
C13 C12 S1 119.4(5) . . ?
C12 C13 C14 118.9(6) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.3(5) . . ?
C14 C15 C16 117.3(5) . . ?
C10 C15 C16 122.3(5) . . ?
O5 C16 O6 127.7(6) . . ?
O5 C16 C15 119.1(5) . . ?
O6 C16 C15 113.2(5) . . ?
N1 C17 C18 123.4(6) . . ?
N1 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 117.5(5) . . ?
C18 C19 C22 120.8(5) . . ?
C20 C19 C22 121.6(5) . . ?
C21 C20 C19 119.0(6) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N1 C21 C20 123.0(5) . . ?
N1 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C23 C22 C26 118.0(5) . . ?
C23 C22 C19 121.6(5) . . ?
C26 C22 C19 120.4(6) . . ?
C22 C23 C24 119.3(6) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N2 C24 C23 124.0(6) . . ?
N2 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N2 C25 C26 123.4(6) . . ?
N2 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C22 118.2(6) . . ?
C25 C26 H26 120.9 . . ?
C22 C26 H26 120.9 . . ?
N3 C27 C28 122.5(6) . . ?
N3 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 119.2(6) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 118.4(6) . . ?
C30 C29 C29 124.1(4) . 14_455 ?
C28 C29 C29 117.4(4) . 14_455 ?
C29 C30 C31 119.7(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N3 C31 C30 122.1(6) . . ?
N3 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?

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
O6 Cu1 N1 C17 61.4(9) 9_455 . . . ?
O8 Cu1 N1 C17 171.8(5) 11_455 . . . ?
O2 Cu1 N1 C17 -20.4(5) . . . . ?
O6 Cu1 N1 C21 -119.0(7) 9_455 . . . ?
O8 Cu1 N1 C21 -8.7(5) 11_455 . . . ?
O2 Cu1 N1 C21 159.1(5) . . . . ?
O3 Cu2 N3 C27 -81(2) 3 . . . ?
O1 Cu2 N3 C27 -41.6(5) . . . . ?
N2 Cu2 N3 C27 81.4(5) 4 . . . ?
O7 Cu2 N3 C27 -176.0(5) 11_455 . . . ?
O3 Cu2 N3 C31 104(2) 3 . . . ?
O1 Cu2 N3 C31 143.3(5) . . . . ?
N2 Cu2 N3 C31 -93.7(5) 4 . . . ?
O7 Cu2 N3 C31 8.9(5) 11_455 . . . ?
O3 Cu2 O1 C1 33.1(5) 3 . . . ?
N3 Cu2 O1 C1 -144.0(5) . . . . ?
N2 Cu2 O1 C1 131.8(5) 4 . . . ?
O7 Cu2 O1 C1 -53.2(6) 11_455 . . . ?
O6 Cu1 O2 C1 67.4(4) 9_455 . . . ?
O8 Cu1 O2 C1 -34.2(10) 11_455 . . . ?
N1 Cu1 O2 C1 -129.2(4) . . . . ?
Cu2 O1 C1 O2 28.2(8) . . . . ?
Cu2 O1 C1 C2 -148.2(4) . . . . ?
Cu1 O2 C1 O1 -4.2(7) . . . . ?
Cu1 O2 C1 C2 172.2(3) . . . . ?
O1 C1 C2 C7 -143.9(5) . . . . ?
O2 C1 C2 C7 39.3(7) . . . . ?
O1 C1 C2 C3 41.2(6) . . . . ?
O2 C1 C2 C3 -135.7(5) . . . . ?
C7 C2 C3 C4 1.4(8) . . . . ?
C1 C2 C3 C4 176.6(5) . . . . ?
C2 C3 C4 C5 2.6(8) . . . . ?
C2 C3 C4 S1 -174.7(4) . . . . ?
O9 S1 C4 C3 -153.3(4) . . . . ?
O10 S1 C4 C3 -22.0(5) . . . . ?
C12 S1 C4 C3 92.3(5) . . . . ?
O9 S1 C4 C5 29.4(6) . . . . ?
O10 S1 C4 C5 160.7(5) . . . . ?
C12 S1 C4 C5 -85.0(5) . . . . ?
C3 C4 C5 C6 -4.2(9) . . . . ?
S1 C4 C5 C6 173.1(5) . . . . ?
C4 C5 C6 C7 1.9(9) . . . . ?
C3 C2 C7 C6 -3.5(8) . . . . ?
C1 C2 C7 C6 -178.3(5) . . . . ?
C3 C2 C7 C8 175.0(5) . . . . ?
C1 C2 C7 C8 0.3(8) . . . . ?
C5 C6 C7 C2 1.8(9) . . . . ?
C5 C6 C7 C8 -176.8(5) . . . . ?
Cu2 O3 C8 O4 4.2(8) 11_454 . . . ?
Cu2 O3 C8 C7 -177.2(3) 11_454 . . . ?
C2 C7 C8 O4 -126.4(6) . . . . ?
C6 C7 C8 O4 52.2(8) . . . . ?
C2 C7 C8 O3 54.9(7) . . . . ?
C6 C7 C8 O3 -126.6(6) . . . . ?
Cu2 O7 C9 O8 12.5(8) 3_554 . . . ?
Cu2 O7 C9 C10 -171.6(3) 3_554 . . . ?
Cu1 O8 C9 O7 11.8(7) 3_554 . . . ?
Cu1 O8 C9 C10 -164.2(3) 3_554 . . . ?
O7 C9 C10 C15 40.8(7) . . . . ?
O8 C9 C10 C15 -142.7(5) . . . . ?
O7 C9 C10 C11 -135.5(5) . . . . ?
O8 C9 C10 C11 41.0(6) . . . . ?
C15 C10 C11 C12 -1.8(8) . . . . ?
C9 C10 C11 C12 174.8(5) . . . . ?
C10 C11 C12 C13 0.9(8) . . . . ?
C10 C11 C12 S1 -175.4(4) . . . . ?
O9 S1 C12 C11 -23.0(5) . . . . ?
O10 S1 C12 C11 -154.1(5) . . . . ?
C4 S1 C12 C11 92.0(5) . . . . ?
O9 S1 C12 C13 160.6(5) . . . . ?
O10 S1 C12 C13 29.5(6) . . . . ?
C4 S1 C12 C13 -84.4(5) . . . . ?
C11 C12 C13 C14 1.3(9) . . . . ?
S1 C12 C13 C14 177.7(5) . . . . ?
C12 C13 C14 C15 -2.7(10) . . . . ?
C13 C14 C15 C10 1.9(10) . . . . ?
C13 C14 C15 C16 179.7(6) . . . . ?
C11 C10 C15 C14 0.4(9) . . . . ?
C9 C10 C15 C14 -175.9(6) . . . . ?
C11 C10 C15 C16 -177.3(5) . . . . ?
C9 C10 C15 C16 6.4(8) . . . . ?
Cu1 O6 C16 O5 -6.5(9) 9_554 . . . ?
Cu1 O6 C16 C15 171.4(3) 9_554 . . . ?
C14 C15 C16 O5 61.4(8) . . . . ?
C10 C15 C16 O5 -120.8(7) . . . . ?
C14 C15 C16 O6 -116.7(6) . . . . ?
C10 C15 C16 O6 61.0(7) . . . . ?
C21 N1 C17 C18 0.5(9) . . . . ?
Cu1 N1 C17 C18 -179.9(5) . . . . ?
N1 C17 C18 C19 -1.2(10) . . . . ?
C17 C18 C19 C20 1.4(9) . . . . ?
C17 C18 C19 C22 178.6(6) . . . . ?
C18 C19 C20 C21 -1.0(9) . . . . ?
C22 C19 C20 C21 -178.2(6) . . . . ?
C17 N1 C21 C20 -0.1(9) . . . . ?
Cu1 N1 C21 C20 -179.6(5) . . . . ?
C19 C20 C21 N1 0.4(10) . . . . ?
C18 C19 C22 C23 17.1(9) . . . . ?
C20 C19 C22 C23 -165.8(6) . . . . ?
C18 C19 C22 C26 -161.5(6) . . . . ?
C20 C19 C22 C26 15.6(9) . . . . ?
C26 C22 C23 C24 2.7(9) . . . . ?
C19 C22 C23 C24 -175.9(6) . . . . ?
C25 N2 C24 C23 -0.9(9) . . . . ?
Cu2 N2 C24 C23 -177.5(5) 8_544 . . . ?
C22 C23 C24 N2 -0.4(10) . . . . ?
C24 N2 C25 C26 -0.4(10) . . . . ?
Cu2 N2 C25 C26 176.4(5) 8_544 . . . ?
N2 C25 C26 C22 2.7(10) . . . . ?
C23 C22 C26 C25 -3.8(9) . . . . ?
C19 C22 C26 C25 174.9(6) . . . . ?
C31 N3 C27 C28 -4.2(10) . . . . ?
Cu2 N3 C27 C28 -179.7(6) . . . . ?
N3 C27 C28 C29 0.1(11) . . . . ?
C27 C28 C29 C30 5.1(10) . . . . ?
C27 C28 C29 C29 -177.9(7) . . . 14_455 ?
C28 C29 C30 C31 -6.1(10) . . . . ?
C29 C29 C30 C31 177.1(7) 14_455 . . . ?
C27 N3 C31 C30 3.2(10) . . . . ?
Cu2 N3 C31 C30 178.2(5) . . . . ?
C29 C30 C31 N3 2.1(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.112

#===================================================

data_CCDC006
_database_code_depnum_ccdc_archive 'CCDC 681792'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C36H18N4O10SZn2,O2,0.564(O2),4(O),0.872(O)
_chemical_formula_sum            'C36 H38 N4 O18 S Zn2'
_chemical_formula_weight         977.50

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'
S S 0.1246 0.1234 '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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   19.6190(12)
_cell_length_b                   15.5116(10)
_cell_length_c                   13.2862(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3430(10)
_cell_angle_gamma                90.00
_cell_volume                     4031.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2207
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8160
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex 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            9925
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3552
_reflns_number_gt                2912
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

30 restraint was used in the refinement, which are that the anisotrophic
displacement of the disordered bpy rings and water molecules is restrainted.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0493P)²+65.9877P] where P=(Fo²+2Fc²)/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         3552
_refine_ls_number_parameters     313
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.2030
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.182
_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 0.26816(4) 1.04166(6) 0.66058(6) 0.0328(3) Uani 1 1 d . . 1
O1 O 0.3306(4) 0.9517(5) 0.7071(5) 0.070(2) Uani 1 1 d . . 1
O2 O 0.2490(3) 0.9036(4) 0.7980(6) 0.066(2) Uani 1 1 d . . 1
O3 O 0.3252(4) 0.9823(4) 0.9764(5) 0.0582(17) Uani 1 1 d . . 1
O4 O 0.3116(3) 0.8726(4) 1.0775(4) 0.0476(15) Uani 1 1 d . . 1
O5 O 0.5465(3) 0.6255(4) 0.8191(5) 0.0501(15) Uani 1 1 d . A 1
O2W O 0.3420(9) 0.2920(11) 0.6621(14) 0.209(7) Uani 1 1 d . B 1
O1W O 0.4636(7) 0.9694(15) 0.6610(19) 0.275(12) Uani 1 1 d . C 1
O3W O 0.0245(11) 0.8080(11) 0.756(3) 0.124(12) Uani 0.564(18) 1 d P . 1
O4W O 0.4142(16) 0.123(2) 0.996(3) 0.189(11) Uani 0.50(2) 1 d PU D 1
O3W' O 0.0465(13) 0.6589(17) 0.709(2) 0.141(12) Uani 0.436(18) 1 d P . 2
O4W' O 0.4590(16) 0.056(2) 0.948(3) 0.191(11) Uani 0.50(2) 1 d PU D 2
N1 N 0.1721(3) 1.0184(4) 0.5995(5) 0.0326(14) Uani 1 1 d . . 1
N2 N 0.2583(4) 1.1190(5) 0.7854(5) 0.0434(17) Uani 1 1 d . . 1
C17 C 0.3203(9) 1.2003(13) 0.9154(14) 0.049(4) Uani 0.497(19) 1 d PU . 1
C1 C 0.3094(4) 0.9043(6) 0.7758(6) 0.045(2) Uani 1 1 d . . 1
C2 C 0.3621(4) 0.8487(5) 0.8291(6) 0.0350(17) Uani 1 1 d . . 1
C3 C 0.4023(4) 0.7942(5) 0.7743(6) 0.0401(19) Uani 1 1 d . . 1
H3 H 0.3957 0.7929 0.7043 0.048 Uiso 1 1 calc R . 1
C4 C 0.4516(4) 0.7425(5) 0.8227(6) 0.0332(17) Uani 1 1 d . . 1
C5 C 0.4627(4) 0.7432(5) 0.9246(6) 0.0387(18) Uani 1 1 d . . 1
H5 H 0.4968 0.7091 0.9565 0.046 Uiso 1 1 calc R . 1
C6 C 0.4227(4) 0.7952(5) 0.9805(6) 0.043(2) Uani 1 1 d . . 1
H6 H 0.4299 0.7951 1.0505 0.051 Uiso 1 1 calc R . 1
C7 C 0.3724(4) 0.8471(5) 0.9353(6) 0.0345(17) Uani 1 1 d . . 1
C8 C 0.3330(4) 0.9065(5) 0.9986(5) 0.0351(17) Uani 1 1 d . . 1
C9 C 0.1269(4) 0.9726(5) 0.6455(6) 0.0419(19) Uani 1 1 d . . 1
H9 H 0.1413 0.9449 0.7054 0.050 Uiso 1 1 calc R . 1
C10 C 0.0592(4) 0.9635(6) 0.6093(6) 0.044(2) Uani 1 1 d . . 1
H10 H 0.0290 0.9312 0.6448 0.053 Uiso 1 1 calc R . 1
C11 C 0.0375(3) 1.0028(5) 0.5208(5) 0.0300(16) Uani 1 1 d . . 1
C12 C 0.0841(4) 1.0500(6) 0.4721(6) 0.049(2) Uani 1 1 d . . 1
H12 H 0.0712 1.0766 0.4109 0.059 Uiso 1 1 calc R . 1
C13 C 0.1497(4) 1.0578(6) 0.5138(7) 0.052(2) Uani 1 1 d . . 1
H13 H 0.1801 1.0920 0.4811 0.062 Uiso 1 1 calc R . 1
C14 C 0.2086(4) 1.1156(6) 0.8427(7) 0.060(2) Uani 1 1 d GU . 1
H14 H 0.1731 1.0776 0.8245 0.072 Uiso 1 1 calc R . 1
C15 C 0.2033(4) 1.1629(5) 0.9274(5) 0.056(2) Uani 1 1 d GU . 1
H15 H 0.1664 1.1548 0.9662 0.067 Uiso 1 1 calc R . 1
C16 C 0.2519(5) 1.2219(6) 0.9555(6) 0.057(2) Uani 1 1 d GU . 1
C18 C 0.3198(9) 1.1468(13) 0.8308(14) 0.044(5) Uani 0.497(19) 1 d PU . 1
C17' C 0.2851(9) 1.2556(12) 0.8704(13) 0.046(5) Uani 0.503(19) 1 d P . 2
C18' C 0.2885(11) 1.1982(15) 0.7884(15) 0.058(6) Uani 0.503(19) 1 d P . 2
S1 S 0.5000 0.67290(17) 0.7500 0.0371(7) Uani 1 2 d S . 1


_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 O1 1.928(6) . ?
Zn1 O4 1.963(6) 6_575 ?
Zn1 N1 2.028(6) . ?
Zn1 N2 2.068(7) . ?
O1 C1 1.266(11) . ?
O2 C1 1.244(11) . ?
O3 C8 1.218(10) . ?
O4 C8 1.273(9) . ?
O4 Zn1 1.963(6) 6_576 ?
O5 S1 1.446(6) . ?
O3W O3W 0.96(4) 2_556 ?
N1 C9 1.322(10) . ?
N1 C13 1.337(10) . ?
N2 C14 1.284(10) . ?
N2 C18 1.376(18) . ?
C17 C18 1.40(2) . ?
C17 C16 1.518(19) . ?
C1 C2 1.485(11) . ?
C2 C3 1.397(10) . ?
C2 C7 1.410(11) . ?
C3 C4 1.378(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(11) . ?
C4 S1 1.772(7) . ?
C5 C6 1.380(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.500(10) . ?
C9 C10 1.385(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(11) . ?
C11 C11 1.534(13) 5_576 ?
C12 C13 1.368(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.353(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.353(7) . ?
C15 H15 0.9300 . ?
C16 C16 1.48(2) 7_577 ?
C17' C18' 1.41(2) . ?
S1 O5 1.446(6) 2_656 ?
S1 C4 1.772(7) 2_656 ?

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 Zn1 O4 112.2(3) . 6_575 ?
O1 Zn1 N1 123.3(3) . . ?
O4 Zn1 N1 109.0(2) 6_575 . ?
O1 Zn1 N2 105.0(3) . . ?
O4 Zn1 N2 97.4(3) 6_575 . ?
N1 Zn1 N2 106.5(3) . . ?
C1 O1 Zn1 114.6(6) . . ?
C8 O4 Zn1 111.6(5) . 6_576 ?
C9 N1 C13 116.9(7) . . ?
C9 N1 Zn1 123.1(5) . . ?
C13 N1 Zn1 119.6(5) . . ?
C14 N2 C18 115.7(9) . . ?
C14 N2 Zn1 125.0(6) . . ?
C18 N2 Zn1 113.6(8) . . ?
C18 C17 C16 117.4(14) . . ?
O2 C1 O1 123.2(8) . . ?
O2 C1 C2 121.5(8) . . ?
O1 C1 C2 115.3(8) . . ?
C3 C2 C7 117.9(7) . . ?
C3 C2 C1 120.2(7) . . ?
C7 C2 C1 121.9(7) . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 S1 119.9(6) . . ?
C3 C4 S1 119.1(6) . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 121.7(8) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 119.3(7) . . ?
C6 C7 C8 119.8(7) . . ?
C2 C7 C8 120.7(7) . . ?
O3 C8 O4 123.7(7) . . ?
O3 C8 C7 121.2(7) . . ?
O4 C8 C7 115.1(7) . . ?
N1 C9 C10 123.6(7) . . ?
N1 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 118.0(7) . . ?
C10 C11 C11 120.9(8) . 5_576 ?
C12 C11 C11 121.1(8) . 5_576 ?
C13 C12 C11 119.8(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C12 122.9(8) . . ?
N1 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N2 C14 C15 125.4(6) . . ?
N2 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C16 122.9(11) . 7_577 ?
C15 C16 C17 112.1(8) . . ?
C16 C16 C17 120.7(13) 7_577 . ?
N2 C18 C17 119.4(14) . . ?
O5 S1 O5 118.9(5) 2_656 . ?
O5 S1 C4 107.6(3) 2_656 2_656 ?
O5 S1 C4 108.5(3) . 2_656 ?
O5 S1 C4 108.5(3) 2_656 . ?
O5 S1 C4 107.6(3) . . ?
C4 S1 C4 104.9(5) 2_656 . ?

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
O4 Zn1 O1 C1 167.2(6) 6_575 . . . ?
N1 Zn1 O1 C1 -59.3(8) . . . . ?
N2 Zn1 O1 C1 62.5(7) . . . . ?
O1 Zn1 N1 C9 54.7(7) . . . . ?
O4 Zn1 N1 C9 -170.6(6) 6_575 . . . ?
N2 Zn1 N1 C9 -66.4(7) . . . . ?
O1 Zn1 N1 C13 -132.6(6) . . . . ?
O4 Zn1 N1 C13 2.1(7) 6_575 . . . ?
N2 Zn1 N1 C13 106.2(7) . . . . ?
O1 Zn1 N2 C14 -99.1(9) . . . . ?
O4 Zn1 N2 C14 145.4(9) 6_575 . . . ?
N1 Zn1 N2 C14 33.0(9) . . . . ?
O1 Zn1 N2 C18 53.0(11) . . . . ?
O4 Zn1 N2 C18 -62.4(11) 6_575 . . . ?
N1 Zn1 N2 C18 -174.8(11) . . . . ?
Zn1 O1 C1 O2 13.8(12) . . . . ?
Zn1 O1 C1 C2 -166.3(6) . . . . ?
O2 C1 C2 C3 126.8(9) . . . . ?
O1 C1 C2 C3 -53.1(11) . . . . ?
O2 C1 C2 C7 -51.7(12) . . . . ?
O1 C1 C2 C7 128.3(9) . . . . ?
C7 C2 C3 C4 -1.7(12) . . . . ?
C1 C2 C3 C4 179.7(8) . . . . ?
C2 C3 C4 C5 -0.2(12) . . . . ?
C2 C3 C4 S1 178.6(6) . . . . ?
C3 C4 C5 C6 1.5(12) . . . . ?
S1 C4 C5 C6 -177.4(6) . . . . ?
C4 C5 C6 C7 -0.8(13) . . . . ?
C5 C6 C7 C2 -1.2(12) . . . . ?
C5 C6 C7 C8 -176.3(7) . . . . ?
C3 C2 C7 C6 2.4(11) . . . . ?
C1 C2 C7 C6 -179.1(8) . . . . ?
C3 C2 C7 C8 177.5(7) . . . . ?
C1 C2 C7 C8 -3.9(12) . . . . ?
Zn1 O4 C8 O3 -2.2(10) 6_576 . . . ?
Zn1 O4 C8 C7 174.9(5) 6_576 . . . ?
C6 C7 C8 O3 130.8(9) . . . . ?
C2 C7 C8 O3 -44.2(11) . . . . ?
C6 C7 C8 O4 -46.3(10) . . . . ?
C2 C7 C8 O4 138.6(8) . . . . ?
C13 N1 C9 C10 0.4(13) . . . . ?
Zn1 N1 C9 C10 173.2(7) . . . . ?
N1 C9 C10 C11 0.9(14) . . . . ?
C9 C10 C11 C12 -0.3(13) . . . . ?
C9 C10 C11 C11 -178.0(9) . . . 5_576 ?
C10 C11 C12 C13 -1.3(13) . . . . ?
C11 C11 C12 C13 176.4(9) 5_576 . . . ?
C9 N1 C13 C12 -2.1(14) . . . . ?
Zn1 N1 C13 C12 -175.2(8) . . . . ?
C11 C12 C13 N1 2.7(15) . . . . ?
C18 N2 C14 C15 24.8(18) . . . . ?
Zn1 N2 C14 C15 176.5(8) . . . . ?
N2 C14 C15 C16 2.6(18) . . . . ?
C14 C15 C16 C16 177.5(18) . . . 7_577 ?
C14 C15 C16 C17 -25.5(16) . . . . ?
C18 C17 C16 C15 22(2) . . . . ?
C18 C17 C16 C16 -179.9(18) . . . 7_577 ?
C14 N2 C18 C17 -26(2) . . . . ?
Zn1 N2 C18 C17 179.3(15) . . . . ?
C16 C17 C18 N2 3(3) . . . . ?
C5 C4 S1 O5 129.8(7) . . . 2_656 ?
C3 C4 S1 O5 -49.1(7) . . . 2_656 ?
C5 C4 S1 O5 -0.1(7) . . . . ?
C3 C4 S1 O5 -179.0(6) . . . . ?
C5 C4 S1 C4 -115.5(7) . . . 2_656 ?
C3 C4 S1 C4 65.6(6) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.113

#===================end


