# 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        'Prof Ming-Liang Tong'
_publ_contact_author_email       TONGML@MAIL.SYSU.EDU.CN

_publ_section_title              
;
Engineering Delocalizing?pi Electronic
[CuII3(mu3-OH)(mu-pz)3]2+ Species into Organometallic Frameworks by
Ag-pi Coordination. Synthesis, Structures, Magnetic Properties and
Theoretical Calculations
;
loop_
_publ_author_name
'Ming-Liang Tong.'
'Ji-Dong Leng.'
'Wei-Xiong Zhang.'
'Yong-Cuo Zhaxi.'
;
Ling-Ling Zheng
;
'Shao-Liang Zheng.'

#===============================END

data_complex_2
_database_code_depnum_ccdc_archive 'CCDC 632289'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H120 Ag4 Cu12 N68 O40 S2'
_chemical_formula_weight         4052.62

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   13.9955(10)
_cell_length_b                   24.0892(19)
_cell_length_c                   21.0625(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.991(2)
_cell_angle_gamma                90.00
_cell_volume                     7048.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4048
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_T_max  0.7924
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27916
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13784
_reflns_number_gt                8983
_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. Distance restraints were
applied to fix the geometries of two nitrate anions and the O1W water
molecule.
;

_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)+(0.0727P)²+26.8437P] 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         13784
_refine_ls_number_parameters     951
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.028
_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 0.50645(7) 0.07005(5) 0.21716(5) 0.0250(3) Uani 1 1 d . . .
Cu2 Cu 0.38326(7) 0.13063(4) 0.32302(5) 0.0183(2) Uani 1 1 d . . .
Cu3 Cu 0.29883(7) 0.13745(4) 0.17394(5) 0.0194(2) Uani 1 1 d . . .
Cu4 Cu 0.60507(7) 0.30386(4) 0.12303(5) 0.0173(2) Uani 1 1 d . . .
Cu5 Cu 0.70515(7) 0.29420(4) 0.27549(5) 0.0185(2) Uani 1 1 d . . .
Cu6 Cu 0.50670(6) 0.35820(4) 0.24133(5) 0.0179(2) Uani 1 1 d . . .
Ag1 Ag 0.58227(6) -0.03433(3) 0.44059(5) 0.0472(2) Uani 1 1 d . . .
Ag2 Ag 0.5000 0.5000 0.0000 0.0563(4) Uani 1 2 d S . .
Ag3 Ag 0.0000 0.0000 0.0000 0.0419(3) Uani 1 2 d S . .
O1 O 0.3759(4) 0.0897(2) 0.2403(3) 0.0197(13) Uani 1 1 d . . .
H1O H 0.3449 0.0597 0.2440 0.024 Uiso 1 1 d R . .
O2 O 0.6300(4) 0.3403(2) 0.2088(2) 0.0183(12) Uani 1 1 d . . .
H2O H 0.6604 0.3704 0.2048 0.022 Uiso 1 1 d R . .
S1 S 0.50979(13) 0.21303(8) 0.22293(9) 0.0156(4) Uani 1 1 d . . .
O3 O 0.5676(4) 0.1626(2) 0.2254(3) 0.0290(15) Uani 1 1 d . . .
O4 O 0.4104(3) 0.2004(2) 0.2368(3) 0.0178(12) Uani 1 1 d . . .
O5 O 0.5022(4) 0.2394(3) 0.1597(3) 0.0266(14) Uani 1 1 d . . .
O6 O 0.5512(4) 0.2523(2) 0.2722(3) 0.0235(13) Uani 1 1 d . . .
O1W O 0.7610(4) 0.4192(2) 0.1886(3) 0.0321(15) Uani 1 1 d D . .
H1WA H 0.7472 0.4192 0.1482 0.038 Uiso 1 1 d RD . .
H1WB H 0.8137 0.4024 0.1992 0.038 Uiso 1 1 d RD . .
O2W O 0.3607(12) -0.0234(7) 0.2404(8) 0.066(5) Uiso 0.50 1 d P . .
O2W' O 0.2465(16) 0.0072(10) 0.2446(11) 0.102(7) Uiso 0.50 1 d P . .
N1 N 0.5508(5) 0.0637(3) 0.3093(3) 0.0217(16) Uani 1 1 d . . .
N2 N 0.5050(5) 0.0939(3) 0.3506(3) 0.0197(15) Uani 1 1 d . . .
N3 N 0.2495(4) 0.1517(3) 0.3000(3) 0.0184(15) Uani 1 1 d . . .
N4 N 0.2140(5) 0.1561(3) 0.2374(3) 0.0200(15) Uani 1 1 d . . .
N5 N 0.3728(5) 0.1054(3) 0.1102(3) 0.0222(16) Uani 1 1 d . . .
N6 N 0.4549(5) 0.0761(3) 0.1269(3) 0.0218(16) Uani 1 1 d . . .
N7 N 0.6343(5) 0.0446(3) 0.1933(4) 0.0303(19) Uani 1 1 d . . .
N8 N 0.6585(6) -0.0075(4) 0.1834(4) 0.042(2) Uani 1 1 d . . .
H8N H 0.6207 -0.0363 0.1867 0.050 Uiso 1 1 calc R . .
N9 N 0.4077(5) 0.1891(3) 0.3922(3) 0.0187(15) Uani 1 1 d . . .
N10 N 0.4572(5) 0.2358(3) 0.3826(3) 0.0219(16) Uani 1 1 d . . .
H10N H 0.4840 0.2429 0.3478 0.026 Uiso 1 1 calc R . .
N11 N 0.2510(4) 0.1990(3) 0.1120(3) 0.0202(16) Uani 1 1 d . . .
N12 N 0.3123(5) 0.2384(3) 0.0984(3) 0.0283(18) Uani 1 1 d . . .
H12N H 0.3701 0.2435 0.1191 0.034 Uiso 1 1 calc R . .
N13 N 0.7220(4) 0.2606(3) 0.1454(3) 0.0184(15) Uani 1 1 d . . .
N14 N 0.7637(5) 0.2569(3) 0.2071(3) 0.0219(16) Uani 1 1 d . . .
N15 N 0.6608(5) 0.3425(3) 0.3403(3) 0.0214(16) Uani 1 1 d . . .
N16 N 0.5772(5) 0.3715(3) 0.3260(3) 0.0207(16) Uani 1 1 d . . .
N17 N 0.4489(4) 0.3704(3) 0.1539(3) 0.0196(15) Uani 1 1 d . . .
N18 N 0.4971(5) 0.3557(3) 0.1038(3) 0.0194(15) Uani 1 1 d . . .
N19 N 0.5792(4) 0.2627(3) 0.0390(3) 0.0207(16) Uani 1 1 d . . .
N20 N 0.6138(6) 0.2753(3) -0.0153(4) 0.0325(19) Uani 1 1 d . . .
H20N H 0.6425 0.3068 -0.0222 0.039 Uiso 1 1 calc R . .
N21 N 0.7656(5) 0.2378(3) 0.3387(3) 0.0242(17) Uani 1 1 d . . .
N22 N 0.8541(6) 0.2411(4) 0.3713(4) 0.047(2) Uani 1 1 d . . .
H22N H 0.8893 0.2714 0.3777 0.056 Uiso 1 1 calc R . .
N23 N 0.3786(5) 0.3502(3) 0.2732(3) 0.0224(16) Uani 1 1 d . . .
N24 N 0.3275(5) 0.3028(3) 0.2672(3) 0.0217(16) Uani 1 1 d . . .
H24N H 0.3475 0.2723 0.2501 0.026 Uiso 1 1 calc R . .
N25 N 0.5136(6) -0.1093(3) 0.4013(4) 0.0342(19) Uani 1 1 d . . .
N26 N 0.4174(6) -0.1103(4) 0.3877(4) 0.042(2) Uani 1 1 d . . .
H26N H 0.3790 -0.0843 0.3992 0.050 Uiso 1 1 calc R . .
N27 N 0.5114(7) 0.5188(4) 0.0994(5) 0.054(3) Uani 1 1 d . . .
N28 N 0.4365(8) 0.5415(4) 0.1267(5) 0.063(3) Uani 1 1 d . . .
H28N H 0.3872 0.5584 0.1050 0.076 Uiso 1 1 calc R . .
N29 N -0.1361(6) 0.0370(4) -0.0177(4) 0.035(2) Uani 1 1 d . . .
N30 N -0.2097(6) 0.0191(4) -0.0574(4) 0.044(2) Uani 1 1 d . . .
H30N H -0.2065 -0.0090 -0.0838 0.052 Uiso 1 1 calc R . .
N31 N 0.6630(5) -0.0215(3) 0.5865(4) 0.0308(19) Uani 1 1 d . . .
N32 N 0.9508(6) 0.3637(4) 0.3060(5) 0.060(3) Uani 1 1 d D . .
N33 N 0.0724(7) 0.0701(4) 0.1270(5) 0.062(3) Uani 1 1 d D . .
N34 N 0.6983(5) 0.4110(3) 0.0236(4) 0.0306(18) Uani 1 1 d . . .
O7 O 0.6156(5) 0.0080(3) 0.5447(3) 0.0471(19) Uani 1 1 d . . .
O8 O 0.6967(6) 0.0011(4) 0.6381(4) 0.071(3) Uani 1 1 d . . .
O9 O 0.6758(5) -0.0712(3) 0.5796(4) 0.0442(19) Uani 1 1 d . . .
O10 O 0.8663(6) 0.3604(4) 0.2993(6) 0.0931(19) Uani 1 1 d DU . .
O11 O 1.0034(6) 0.3230(4) 0.3159(6) 0.0931(19) Uani 1 1 d D . .
O12 O 0.9907(6) 0.4110(4) 0.3089(6) 0.0931(19) Uani 1 1 d DU . .
O13 O 0.1546(6) 0.0789(4) 0.1171(5) 0.0783(16) Uani 1 1 d D . .
O14 O 0.0116(6) 0.1072(4) 0.1117(5) 0.0783(16) Uani 1 1 d DU . .
O15 O 0.0463(6) 0.0264(4) 0.1469(5) 0.0783(16) Uani 1 1 d DU . .
O16 O 0.7338(5) 0.3753(3) 0.0631(3) 0.0482(19) Uani 1 1 d . . .
O17 O 0.6450(5) 0.3920(3) -0.0246(3) 0.0431(18) Uani 1 1 d . . .
O18 O 0.7070(5) 0.4607(3) 0.0337(4) 0.0447(18) Uani 1 1 d . . .
C1 C 0.6304(6) 0.0408(4) 0.3420(4) 0.024(2) Uani 1 1 d . . .
H1 H 0.6754 0.0180 0.3239 0.029 Uiso 1 1 calc R . .
C2 C 0.6364(6) 0.0558(4) 0.4059(4) 0.026(2) Uani 1 1 d . . .
H2 H 0.6842 0.0456 0.4398 0.031 Uiso 1 1 calc R . .
C3 C 0.5567(6) 0.0890(4) 0.4088(4) 0.024(2) Uani 1 1 d . . .
H3 H 0.5403 0.1061 0.4467 0.029 Uiso 1 1 calc R . .
C4 C 0.1784(6) 0.1650(4) 0.3343(4) 0.026(2) Uani 1 1 d . . .
H4 H 0.1837 0.1647 0.3797 0.032 Uiso 1 1 calc R . .
C5 C 0.0973(6) 0.1791(4) 0.2952(4) 0.029(2) Uani 1 1 d . . .
H5 H 0.0373 0.1907 0.3074 0.035 Uiso 1 1 calc R . .
C6 C 0.1218(6) 0.1727(4) 0.2339(4) 0.024(2) Uani 1 1 d . . .
H6 H 0.0801 0.1790 0.1955 0.028 Uiso 1 1 calc R . .
C7 C 0.3551(6) 0.1056(4) 0.0464(4) 0.028(2) Uani 1 1 d . . .
H7 H 0.3021 0.1237 0.0224 0.034 Uiso 1 1 calc R . .
C8 C 0.4246(6) 0.0759(4) 0.0205(5) 0.031(2) Uani 1 1 d . . .
H8 H 0.4291 0.0689 -0.0235 0.037 Uiso 1 1 calc R . .
C9 C 0.4867(6) 0.0585(4) 0.0730(4) 0.028(2) Uani 1 1 d . . .
H9 H 0.5435 0.0372 0.0711 0.034 Uiso 1 1 calc R . .
C10 C 0.7084(7) 0.0761(4) 0.1842(5) 0.039(3) Uani 1 1 d . . .
H10 H 0.7112 0.1153 0.1885 0.046 Uiso 1 1 calc R . .
C11 C 0.7822(8) 0.0421(7) 0.1672(6) 0.066(4) Uani 1 1 d . . .
H11 H 0.8437 0.0536 0.1574 0.080 Uiso 1 1 calc R . .
C12 C 0.7480(9) -0.0106(7) 0.1676(6) 0.071(4) Uani 1 1 d . . .
H12 H 0.7814 -0.0434 0.1585 0.085 Uiso 1 1 calc R . .
C13 C 0.3812(6) 0.1949(4) 0.4504(4) 0.032(2) Uani 1 1 d . . .
H13 H 0.3448 0.1684 0.4707 0.038 Uiso 1 1 calc R . .
C14 C 0.4140(6) 0.2450(4) 0.4773(5) 0.035(2) Uani 1 1 d . . .
H14 H 0.4058 0.2590 0.5185 0.043 Uiso 1 1 calc R . .
C15 C 0.4603(7) 0.2696(4) 0.4318(4) 0.032(2) Uani 1 1 d . . .
H15 H 0.4899 0.3051 0.4350 0.039 Uiso 1 1 calc R . .
C16 C 0.1724(6) 0.2054(4) 0.0715(4) 0.025(2) Uani 1 1 d . . .
H16 H 0.1162 0.1831 0.0706 0.030 Uiso 1 1 calc R . .
C17 C 0.1831(7) 0.2487(4) 0.0308(5) 0.040(3) Uani 1 1 d . . .
H17 H 0.1373 0.2618 -0.0028 0.048 Uiso 1 1 calc R . .
C18 C 0.2738(7) 0.2692(4) 0.0488(5) 0.037(2) Uani 1 1 d . . .
H18 H 0.3035 0.2993 0.0297 0.045 Uiso 1 1 calc R . .
C19 C 0.7718(6) 0.2273(4) 0.1101(4) 0.0226(19) Uani 1 1 d . . .
H19 H 0.7579 0.2219 0.0653 0.027 Uiso 1 1 calc R . .
C20 C 0.8452(6) 0.2024(4) 0.1485(4) 0.026(2) Uani 1 1 d . . .
H20 H 0.8913 0.1768 0.1364 0.031 Uiso 1 1 calc R . .
C21 C 0.8375(6) 0.2229(4) 0.2094(4) 0.028(2) Uani 1 1 d . . .
H21 H 0.8793 0.2137 0.2469 0.034 Uiso 1 1 calc R . .
C22 C 0.6936(7) 0.3535(4) 0.4015(4) 0.029(2) Uani 1 1 d . . .
H22 H 0.7503 0.3380 0.4241 0.035 Uiso 1 1 calc R . .
C23 C 0.6327(6) 0.3909(4) 0.4272(4) 0.029(2) Uani 1 1 d . . .
H23 H 0.6396 0.4064 0.4690 0.035 Uiso 1 1 calc R . .
C24 C 0.5597(6) 0.4002(4) 0.3776(4) 0.0209(19) Uani 1 1 d . . .
H24 H 0.5055 0.4235 0.3799 0.025 Uiso 1 1 calc R . .
C25 C 0.3733(6) 0.4012(4) 0.1298(4) 0.026(2) Uani 1 1 d . . .
H25 H 0.3274 0.4168 0.1543 0.032 Uiso 1 1 calc R . .
C26 C 0.3712(6) 0.4069(4) 0.0649(4) 0.030(2) Uani 1 1 d . . .
H26 H 0.3258 0.4266 0.0361 0.036 Uiso 1 1 calc R . .
C27 C 0.4503(6) 0.3774(4) 0.0512(4) 0.026(2) Uani 1 1 d . . .
H27 H 0.4690 0.3731 0.0096 0.031 Uiso 1 1 calc R . .
C28 C 0.5408(6) 0.2124(4) 0.0293(4) 0.0211(19) Uani 1 1 d . . .
H28 H 0.5098 0.1925 0.0599 0.025 Uiso 1 1 calc R . .
C29 C 0.5522(7) 0.1933(4) -0.0309(5) 0.032(2) Uani 1 1 d . . .
H29 H 0.5311 0.1588 -0.0495 0.038 Uiso 1 1 calc R . .
C30 C 0.5998(7) 0.2343(4) -0.0580(4) 0.033(2) Uani 1 1 d . . .
H30 H 0.6194 0.2339 -0.0997 0.039 Uiso 1 1 calc R . .
C31 C 0.7384(7) 0.1862(5) 0.3398(7) 0.059(4) Uani 1 1 d . . .
H31 H 0.6788 0.1720 0.3200 0.071 Uiso 1 1 calc R . .
C32 C 0.8097(10) 0.1556(7) 0.3744(10) 0.128(9) Uani 1 1 d . . .
H32 H 0.8074 0.1169 0.3830 0.154 Uiso 1 1 calc R . .
C33 C 0.8801(9) 0.1884(7) 0.3930(7) 0.086(6) Uani 1 1 d . . .
H33 H 0.9392 0.1782 0.4172 0.103 Uiso 1 1 calc R . .
C34 C 0.3229(6) 0.3857(4) 0.3007(5) 0.033(2) Uani 1 1 d . . .
H34 H 0.3395 0.4231 0.3113 0.040 Uiso 1 1 calc R . .
C35 C 0.2375(6) 0.3604(4) 0.3114(5) 0.036(2) Uani 1 1 d . . .
H35 H 0.1857 0.3769 0.3298 0.043 Uiso 1 1 calc R . .
C36 C 0.2426(6) 0.3071(4) 0.2902(4) 0.030(2) Uani 1 1 d . . .
H36 H 0.1956 0.2788 0.2915 0.036 Uiso 1 1 calc R . .
C37 C 0.5418(8) -0.1557(4) 0.3749(5) 0.045(3) Uani 1 1 d . . .
H37 H 0.6072 -0.1666 0.3760 0.053 Uiso 1 1 calc R . .
C38 C 0.4654(8) -0.1859(5) 0.3458(6) 0.058(3) Uani 1 1 d . . .
H38 H 0.4673 -0.2205 0.3242 0.069 Uiso 1 1 calc R . .
C39 C 0.3870(7) -0.1556(5) 0.3546(6) 0.053(3) Uani 1 1 d . . .
H39 H 0.3220 -0.1648 0.3400 0.064 Uiso 1 1 calc R . .
C40 C 0.5690(10) 0.4978(5) 0.1486(8) 0.068(4) Uani 1 1 d . . .
H40 H 0.6277 0.4787 0.1456 0.081 Uiso 1 1 calc R . .
C41 C 0.5297(11) 0.5082(6) 0.2054(8) 0.079(5) Uani 1 1 d . . .
H41 H 0.5566 0.4980 0.2474 0.095 Uiso 1 1 calc R . .
C42 C 0.4465(11) 0.5352(6) 0.1890(7) 0.078(4) Uani 1 1 d . . .
H42 H 0.4030 0.5475 0.2173 0.093 Uiso 1 1 calc R . .
C43 C -0.1693(8) 0.0803(5) 0.0121(6) 0.053(3) Uani 1 1 d . . .
H43 H -0.1326 0.1029 0.0430 0.063 Uiso 1 1 calc R . .
C44 C -0.2670(9) 0.0871(6) -0.0094(7) 0.064(4) Uani 1 1 d . . .
H44 H -0.3094 0.1142 0.0044 0.077 Uiso 1 1 calc R . .
C45 C -0.2884(8) 0.0480(5) -0.0531(6) 0.054(3) Uani 1 1 d . . .
H45 H -0.3496 0.0419 -0.0770 0.065 Uiso 1 1 calc R . .


_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 N6 1.955(7) . ?
Cu1 N1 1.970(7) . ?
Cu1 O1 2.004(5) . ?
Cu1 N7 2.012(7) . ?
Cu1 O3 2.386(6) . ?
Cu1 Cu2 3.3180(14) . ?
Cu1 Cu3 3.3563(14) . ?
Cu2 N3 1.943(6) . ?
Cu2 N2 1.945(7) . ?
Cu2 O1 1.995(5) . ?
Cu2 N9 2.024(7) . ?
Cu2 O4 2.537(5) . ?
Cu2 O9 2.712(7) 3_656 ?
Cu2 Cu3 3.2218(14) . ?
Cu3 N4 1.945(6) . ?
Cu3 N5 1.952(7) . ?
Cu3 O1 2.018(5) . ?
Cu3 N11 2.033(7) . ?
Cu3 O4 2.447(5) . ?
Cu3 O13 2.629(9) . ?
Cu4 N13 1.949(7) . ?
Cu4 N18 1.964(7) . ?
Cu4 O2 2.002(5) . ?
Cu4 N19 2.024(7) . ?
Cu4 O5 2.313(6) . ?
Cu4 O16 2.891(8) . ?
Cu4 Cu6 3.2638(13) . ?
Cu4 Cu5 3.3516(14) . ?
Cu5 N15 1.951(7) . ?
Cu5 N14 1.960(7) . ?
Cu5 O2 1.988(5) . ?
Cu5 N21 2.015(7) . ?
Cu5 O6 2.373(5) . ?
Cu5 O10 2.758(9) . ?
Cu5 Cu6 3.1815(13) . ?
Cu6 N17 1.941(7) . ?
Cu6 N16 1.956(7) . ?
Cu6 O2 1.980(5) . ?
Cu6 N23 1.998(7) . ?
Cu6 O6 2.687(6) . ?
Ag1 N25 2.163(8) . ?
Ag1 O7 2.411(7) . ?
Ag1 C2 2.441(8) . ?
Ag1 O7 2.895(7) 3_656 ?
Ag2 N27 2.130(11) 3_665 ?
Ag2 N27 2.130(11) . ?
Ag3 N29 2.095(8) . ?
Ag3 N29 2.095(8) 3 ?
O1 H1O 0.8501 . ?
O2 H2O 0.8500 . ?
S1 O3 1.457(6) . ?
S1 O5 1.468(6) . ?
S1 O6 1.471(6) . ?
S1 O4 1.487(5) . ?
O1W H1WA 0.8495 . ?
O1W H1WB 0.8460 . ?
O2W O2W' 1.77(3) . ?
N1 C1 1.353(10) . ?
N1 N2 1.354(9) . ?
N2 C3 1.351(10) . ?
N3 C4 1.338(10) . ?
N3 N4 1.357(9) . ?
N4 C6 1.344(10) . ?
N5 C7 1.336(11) . ?
N5 N6 1.357(9) . ?
N6 C9 1.338(10) . ?
N7 C10 1.318(12) . ?
N7 N8 1.323(11) . ?
N8 C12 1.336(14) . ?
N8 H8N 0.8800 . ?
N9 C13 1.331(11) . ?
N9 N10 1.351(9) . ?
N10 C15 1.314(11) . ?
N10 H10N 0.8800 . ?
N11 C16 1.317(10) . ?
N11 N12 1.335(9) . ?
N12 C18 1.340(12) . ?
N12 H12N 0.8800 . ?
N13 C19 1.345(10) . ?
N13 N14 1.361(9) . ?
N14 C21 1.315(10) . ?
N15 C22 1.341(10) . ?
N15 N16 1.366(9) . ?
N16 C24 1.335(10) . ?
N17 C25 1.339(11) . ?
N17 N18 1.367(9) . ?
N18 C27 1.324(10) . ?
N19 C28 1.329(11) . ?
N19 N20 1.330(10) . ?
N20 C30 1.334(11) . ?
N20 H20N 0.8800 . ?
N21 C31 1.300(12) . ?
N21 N22 1.345(10) . ?
N22 C33 1.384(15) . ?
N22 H22N 0.8800 . ?
N23 C34 1.337(11) . ?
N23 N24 1.345(9) . ?
N24 C36 1.340(10) . ?
N24 H24N 0.8800 . ?
N25 C37 1.329(13) . ?
N25 N26 1.341(10) . ?
N26 C39 1.334(13) . ?
N26 H26N 0.8800 . ?
N27 C40 1.333(15) . ?
N27 N28 1.370(13) . ?
N28 C42 1.311(16) . ?
N28 H28N 0.8800 . ?
N29 N30 1.317(11) . ?
N29 C43 1.330(13) . ?
N30 C45 1.315(13) . ?
N30 H30N 0.8800 . ?
N31 O9 1.222(10) . ?
N31 O8 1.255(11) . ?
N31 O7 1.258(10) . ?
N32 O10 1.177(10) . ?
N32 O11 1.229(10) . ?
N32 O12 1.267(10) . ?
N33 O15 1.207(10) . ?
N33 O13 1.212(10) . ?
N33 O14 1.248(10) . ?
N34 O18 1.221(10) . ?
N34 O16 1.255(10) . ?
N34 O17 1.268(9) . ?
C1 C2 1.386(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(12) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.360(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.373(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(13) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.398(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.357(19) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.389(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.356(13) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.369(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.367(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.394(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.372(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.377(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.357(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.376(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.29(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.384(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(13) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.375(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.350(15) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.40(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.341(18) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.397(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.325(17) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

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
N6 Cu1 N1 176.7(3) . . ?
N6 Cu1 O1 88.8(2) . . ?
N1 Cu1 O1 88.1(2) . . ?
N6 Cu1 N7 90.8(3) . . ?
N1 Cu1 N7 92.2(3) . . ?
O1 Cu1 N7 175.8(3) . . ?
N6 Cu1 O3 95.0(3) . . ?
N1 Cu1 O3 86.2(3) . . ?
O1 Cu1 O3 95.3(2) . . ?
N7 Cu1 O3 88.9(3) . . ?
N6 Cu1 Cu2 117.4(2) . . ?
N1 Cu1 Cu2 59.99(19) . . ?
O1 Cu1 Cu2 33.83(16) . . ?
N7 Cu1 Cu2 148.5(2) . . ?
O3 Cu1 Cu2 75.62(14) . . ?
N6 Cu1 Cu3 59.66(19) . . ?
N1 Cu1 Cu3 117.62(19) . . ?
O1 Cu1 Cu3 33.58(16) . . ?
N7 Cu1 Cu3 147.9(2) . . ?
O3 Cu1 Cu3 81.88(14) . . ?
Cu2 Cu1 Cu3 57.72(3) . . ?
N3 Cu2 N2 167.4(3) . . ?
N3 Cu2 O1 88.0(3) . . ?
N2 Cu2 O1 89.2(2) . . ?
N3 Cu2 N9 94.1(3) . . ?
N2 Cu2 N9 92.1(3) . . ?
O1 Cu2 N9 163.5(2) . . ?
N3 Cu2 O4 82.7(2) . . ?
N2 Cu2 O4 108.2(2) . . ?
O1 Cu2 O4 72.5(2) . . ?
N9 Cu2 O4 91.6(2) . . ?
N3 Cu2 O9 87.3(2) . 3_656 ?
N2 Cu2 O9 82.6(2) . 3_656 ?
O1 Cu2 O9 114.3(2) . 3_656 ?
N9 Cu2 O9 82.1(2) . 3_656 ?
O4 Cu2 O9 167.76(18) . 3_656 ?
N3 Cu2 Cu3 61.0(2) . . ?
N2 Cu2 Cu3 121.2(2) . . ?
O1 Cu2 Cu3 36.85(15) . . ?
N9 Cu2 Cu3 132.5(2) . . ?
O4 Cu2 Cu3 48.53(12) . . ?
O9 Cu2 Cu3 130.92(17) 3_656 . ?
N3 Cu2 Cu1 120.7(2) . . ?
N2 Cu2 Cu1 59.5(2) . . ?
O1 Cu2 Cu1 34.01(15) . . ?
N9 Cu2 Cu1 137.14(18) . . ?
O4 Cu2 Cu1 71.04(12) . . ?
O9 Cu2 Cu1 120.50(15) 3_656 . ?
Cu3 Cu2 Cu1 61.74(3) . . ?
N4 Cu3 N5 169.5(3) . . ?
N4 Cu3 O1 88.6(2) . . ?
N5 Cu3 O1 88.1(3) . . ?
N4 Cu3 N11 95.2(3) . . ?
N5 Cu3 N11 90.4(3) . . ?
O1 Cu3 N11 165.1(2) . . ?
N4 Cu3 O4 83.6(2) . . ?
N5 Cu3 O4 105.1(2) . . ?
O1 Cu3 O4 74.2(2) . . ?
N11 Cu3 O4 92.0(2) . . ?
N4 Cu3 O13 86.4(3) . . ?
N5 Cu3 O13 85.2(3) . . ?
O1 Cu3 O13 109.0(3) . . ?
N11 Cu3 O13 85.6(3) . . ?
O4 Cu3 O13 169.5(2) . . ?
N4 Cu3 Cu2 61.6(2) . . ?
N5 Cu3 Cu2 119.2(2) . . ?
O1 Cu3 Cu2 36.35(16) . . ?
N11 Cu3 Cu2 135.7(2) . . ?
O4 Cu3 Cu2 50.95(13) . . ?
O13 Cu3 Cu2 125.9(2) . . ?
N4 Cu3 Cu1 120.4(2) . . ?
N5 Cu3 Cu1 58.8(2) . . ?
O1 Cu3 Cu1 33.30(15) . . ?
N11 Cu3 Cu1 137.17(18) . . ?
O4 Cu3 Cu1 71.25(13) . . ?
O13 Cu3 Cu1 117.08(19) . . ?
Cu2 Cu3 Cu1 60.54(3) . . ?
N13 Cu4 N18 172.8(3) . . ?
N13 Cu4 O2 88.1(2) . . ?
N18 Cu4 O2 87.2(2) . . ?
N13 Cu4 N19 90.3(3) . . ?
N18 Cu4 N19 94.6(3) . . ?
O2 Cu4 N19 176.6(3) . . ?
N13 Cu4 O5 95.7(2) . . ?
N18 Cu4 O5 90.0(2) . . ?
O2 Cu4 O5 92.3(2) . . ?
N19 Cu4 O5 84.9(2) . . ?
N13 Cu4 O16 82.8(2) . . ?
N18 Cu4 O16 92.1(2) . . ?
O2 Cu4 O16 94.8(2) . . ?
N19 Cu4 O16 88.0(2) . . ?
O5 Cu4 O16 172.7(2) . . ?
N13 Cu4 Cu6 116.7(2) . . ?
N18 Cu4 Cu6 61.09(19) . . ?
O2 Cu4 Cu6 34.72(14) . . ?
N19 Cu4 Cu6 144.82(18) . . ?
O5 Cu4 Cu6 71.13(15) . . ?
O16 Cu4 Cu6 115.97(15) . . ?
N13 Cu4 Cu5 59.36(19) . . ?
N18 Cu4 Cu5 117.56(19) . . ?
O2 Cu4 Cu5 32.73(16) . . ?
N19 Cu4 Cu5 144.5(2) . . ?
O5 Cu4 Cu5 80.68(14) . . ?
O16 Cu4 Cu5 104.47(14) . . ?
Cu6 Cu4 Cu5 57.47(3) . . ?
N15 Cu5 N14 169.9(3) . . ?
N15 Cu5 O2 88.6(2) . . ?
N14 Cu5 O2 88.3(2) . . ?
N15 Cu5 N21 94.8(3) . . ?
N14 Cu5 N21 89.9(3) . . ?
O2 Cu5 N21 170.7(3) . . ?
N15 Cu5 O6 84.8(2) . . ?
N14 Cu5 O6 104.1(2) . . ?
O2 Cu5 O6 79.4(2) . . ?
N21 Cu5 O6 92.2(2) . . ?
N15 Cu5 O10 81.4(3) . . ?
N14 Cu5 O10 89.6(3) . . ?
O2 Cu5 O10 98.9(3) . . ?
N21 Cu5 O10 90.1(3) . . ?
O6 Cu5 O10 166.1(2) . . ?
N15 Cu5 Cu6 61.73(19) . . ?
N14 Cu5 Cu6 119.2(2) . . ?
O2 Cu5 Cu6 36.60(15) . . ?
N21 Cu5 Cu6 139.5(2) . . ?
O6 Cu5 Cu6 55.58(15) . . ?
O10 Cu5 Cu6 115.6(2) . . ?
N15 Cu5 Cu4 119.8(2) . . ?
N14 Cu5 Cu4 59.4(2) . . ?
O2 Cu5 Cu4 32.99(15) . . ?
N21 Cu5 Cu4 140.6(2) . . ?
O6 Cu5 Cu4 74.32(14) . . ?
O10 Cu5 Cu4 111.8(2) . . ?
Cu6 Cu5 Cu4 59.88(3) . . ?
N17 Cu6 N16 160.9(3) . . ?
N17 Cu6 O2 89.2(2) . . ?
N16 Cu6 O2 89.2(2) . . ?
N17 Cu6 N23 92.6(3) . . ?
N16 Cu6 N23 94.8(3) . . ?
O2 Cu6 N23 161.9(3) . . ?
N17 Cu6 O6 115.6(2) . . ?
N16 Cu6 O6 81.9(2) . . ?
O2 Cu6 O6 72.0(2) . . ?
N23 Cu6 O6 91.0(2) . . ?
N17 Cu6 Cu5 122.67(19) . . ?
N16 Cu6 Cu5 62.9(2) . . ?
O2 Cu6 Cu5 36.79(16) . . ?
N23 Cu6 Cu5 132.1(2) . . ?
O6 Cu6 Cu5 46.78(11) . . ?
N17 Cu6 Cu4 60.18(19) . . ?
N16 Cu6 Cu4 123.28(19) . . ?
O2 Cu6 Cu4 35.16(15) . . ?
N23 Cu6 Cu4 134.1(2) . . ?
O6 Cu6 Cu4 72.39(12) . . ?
Cu5 Cu6 Cu4 62.65(3) . . ?
N25 Ag1 O7 136.8(3) . . ?
N25 Ag1 C2 140.2(3) . . ?
O7 Ag1 C2 82.1(3) . . ?
N25 Ag1 O7 80.6(3) . 3_656 ?
O7 Ag1 O7 83.8(2) . 3_656 ?
C2 Ag1 O7 100.0(2) . 3_656 ?
N27 Ag2 N27 180.0(5) 3_665 . ?
N29 Ag3 N29 180.0(5) . 3 ?
Cu2 O1 Cu1 112.2(3) . . ?
Cu2 O1 Cu3 106.8(2) . . ?
Cu1 O1 Cu3 113.1(3) . . ?
Cu2 O1 H1O 108.2 . . ?
Cu1 O1 H1O 108.2 . . ?
Cu3 O1 H1O 108.2 . . ?
Cu6 O2 Cu5 106.6(2) . . ?
Cu6 O2 Cu4 110.1(2) . . ?
Cu5 O2 Cu4 114.3(3) . . ?
Cu6 O2 H2O 108.5 . . ?
Cu5 O2 H2O 108.6 . . ?
Cu4 O2 H2O 108.6 . . ?
O3 S1 O5 111.8(4) . . ?
O3 S1 O6 110.0(4) . . ?
O5 S1 O6 109.9(4) . . ?
O3 S1 O4 110.5(3) . . ?
O5 S1 O4 107.5(3) . . ?
O6 S1 O4 106.8(3) . . ?
S1 O3 Cu1 125.7(3) . . ?
S1 O4 Cu3 124.8(3) . . ?
S1 O4 Cu2 120.1(3) . . ?
Cu3 O4 Cu2 80.52(16) . . ?
S1 O5 Cu4 127.9(3) . . ?
S1 O6 Cu5 124.9(3) . . ?
S1 O6 Cu6 112.3(3) . . ?
Cu5 O6 Cu6 77.64(17) . . ?
H1WA O1W H1WB 110.4 . . ?
C1 N1 N2 108.4(7) . . ?
C1 N1 Cu1 132.4(6) . . ?
N2 N1 Cu1 118.3(5) . . ?
C3 N2 N1 107.1(7) . . ?
C3 N2 Cu2 131.5(6) . . ?
N1 N2 Cu2 121.3(5) . . ?
C4 N3 N4 107.3(6) . . ?
C4 N3 Cu2 133.3(6) . . ?
N4 N3 Cu2 119.4(5) . . ?
C6 N4 N3 108.1(6) . . ?
C6 N4 Cu3 133.9(6) . . ?
N3 N4 Cu3 117.9(5) . . ?
C7 N5 N6 108.1(7) . . ?
C7 N5 Cu3 129.9(6) . . ?
N6 N5 Cu3 122.0(5) . . ?
C9 N6 N5 107.7(7) . . ?
C9 N6 Cu1 132.8(6) . . ?
N5 N6 Cu1 119.5(5) . . ?
C10 N7 N8 107.6(8) . . ?
C10 N7 Cu1 126.9(7) . . ?
N8 N7 Cu1 125.6(7) . . ?
N7 N8 C12 111.0(11) . . ?
N7 N8 H8N 124.5 . . ?
C12 N8 H8N 124.5 . . ?
C13 N9 N10 104.7(7) . . ?
C13 N9 Cu2 134.0(6) . . ?
N10 N9 Cu2 121.2(5) . . ?
C15 N10 N9 111.5(7) . . ?
C15 N10 H10N 124.2 . . ?
N9 N10 H10N 124.2 . . ?
C16 N11 N12 106.6(7) . . ?
C16 N11 Cu3 133.3(6) . . ?
N12 N11 Cu3 119.1(5) . . ?
N11 N12 C18 110.7(7) . . ?
N11 N12 H12N 124.6 . . ?
C18 N12 H12N 124.6 . . ?
C19 N13 N14 107.4(6) . . ?
C19 N13 Cu4 131.4(6) . . ?
N14 N13 Cu4 121.0(5) . . ?
C21 N14 N13 108.6(7) . . ?
C21 N14 Cu5 130.9(6) . . ?
N13 N14 Cu5 120.2(5) . . ?
C22 N15 N16 107.1(7) . . ?
C22 N15 Cu5 133.6(6) . . ?
N16 N15 Cu5 119.2(5) . . ?
C24 N16 N15 108.8(7) . . ?
C24 N16 Cu6 134.8(6) . . ?
N15 N16 Cu6 116.2(5) . . ?
C25 N17 N18 107.0(7) . . ?
C25 N17 Cu6 131.5(6) . . ?
N18 N17 Cu6 120.3(5) . . ?
C27 N18 N17 107.6(7) . . ?
C27 N18 Cu4 135.5(6) . . ?
N17 N18 Cu4 116.5(5) . . ?
C28 N19 N20 105.0(7) . . ?
C28 N19 Cu4 127.3(6) . . ?
N20 N19 Cu4 126.5(6) . . ?
N19 N20 C30 111.8(8) . . ?
N19 N20 H20N 124.1 . . ?
C30 N20 H20N 124.1 . . ?
C31 N21 N22 107.6(8) . . ?
C31 N21 Cu5 123.8(7) . . ?
N22 N21 Cu5 125.7(6) . . ?
N21 N22 C33 107.5(10) . . ?
N21 N22 H22N 126.2 . . ?
C33 N22 H22N 126.2 . . ?
C34 N23 N24 104.6(7) . . ?
C34 N23 Cu6 132.7(6) . . ?
N24 N23 Cu6 122.7(5) . . ?
C36 N24 N23 112.7(7) . . ?
C36 N24 H24N 123.7 . . ?
N23 N24 H24N 123.7 . . ?
C37 N25 N26 103.7(8) . . ?
C37 N25 Ag1 136.1(7) . . ?
N26 N25 Ag1 119.0(6) . . ?
C39 N26 N25 112.0(9) . . ?
C39 N26 H26N 124.0 . . ?
N25 N26 H26N 124.0 . . ?
C40 N27 N28 104.3(12) . . ?
C40 N27 Ag2 130.6(10) . . ?
N28 N27 Ag2 121.9(7) . . ?
C42 N28 N27 112.3(11) . . ?
C42 N28 H28N 123.9 . . ?
N27 N28 H28N 123.9 . . ?
N30 N29 C43 105.4(8) . . ?
N30 N29 Ag3 126.7(7) . . ?
C43 N29 Ag3 127.7(7) . . ?
C45 N30 N29 112.3(10) . . ?
C45 N30 H30N 123.8 . . ?
N29 N30 H30N 123.9 . . ?
O9 N31 O8 119.0(9) . . ?
O9 N31 O7 122.8(9) . . ?
O8 N31 O7 118.1(9) . . ?
O10 N32 O11 122.6(10) . . ?
O10 N32 O12 119.8(9) . . ?
O11 N32 O12 117.3(8) . . ?
O15 N33 O13 123.0(10) . . ?
O15 N33 O14 119.2(9) . . ?
O13 N33 O14 117.6(9) . . ?
O18 N34 O16 122.2(8) . . ?
O18 N34 O17 122.0(8) . . ?
O16 N34 O17 115.5(8) . . ?
N31 O7 Ag1 115.2(6) . . ?
N32 O10 Cu5 148.0(8) . . ?
N33 O13 Cu3 135.0(7) . . ?
N34 O16 Cu4 118.7(6) . . ?
N1 C1 C2 109.7(8) . . ?
N1 C1 H1 125.2 . . ?
C2 C1 H1 125.2 . . ?
C3 C2 C1 103.9(8) . . ?
C3 C2 Ag1 102.7(5) . . ?
C1 C2 Ag1 94.3(6) . . ?
C3 C2 H2 128.0 . . ?
C1 C2 H2 128.0 . . ?
Ag1 C2 H2 76.1 . . ?
N2 C3 C2 110.8(8) . . ?
N2 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
N3 C4 C5 110.7(8) . . ?
N3 C4 H4 124.7 . . ?
C5 C4 H4 124.7 . . ?
C4 C5 C6 104.7(7) . . ?
C4 C5 H5 127.6 . . ?
C6 C5 H5 127.6 . . ?
N4 C6 C5 109.1(8) . . ?
N4 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
N5 C7 C8 110.1(8) . . ?
N5 C7 H7 124.9 . . ?
C8 C7 H7 124.9 . . ?
C7 C8 C9 104.2(8) . . ?
C7 C8 H8 127.9 . . ?
C9 C8 H8 127.9 . . ?
N6 C9 C8 109.8(8) . . ?
N6 C9 H9 125.1 . . ?
C8 C9 H9 125.1 . . ?
N7 C10 C11 108.6(10) . . ?
N7 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
C12 C11 C10 105.9(10) . . ?
C12 C11 H11 127.1 . . ?
C10 C11 H11 127.1 . . ?
N8 C12 C11 106.9(12) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N9 C13 C14 110.7(8) . . ?
N9 C13 H13 124.6 . . ?
C14 C13 H13 124.6 . . ?
C15 C14 C13 104.6(8) . . ?
C15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N10 C15 C14 108.4(8) . . ?
N10 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
N11 C16 C17 110.4(8) . . ?
N11 C16 H16 124.8 . . ?
C17 C16 H16 124.8 . . ?
C16 C17 C18 105.7(8) . . ?
C16 C17 H17 127.1 . . ?
C18 C17 H17 127.1 . . ?
N12 C18 C17 106.6(9) . . ?
N12 C18 H18 126.7 . . ?
C17 C18 H18 126.7 . . ?
N13 C19 C20 109.7(8) . . ?
N13 C19 H19 125.2 . . ?
C20 C19 H19 125.2 . . ?
C19 C20 C21 104.7(8) . . ?
C19 C20 H20 127.6 . . ?
C21 C20 H20 127.6 . . ?
N14 C21 C20 109.6(8) . . ?
N14 C21 H21 125.2 . . ?
C20 C21 H21 125.2 . . ?
N15 C22 C23 110.3(8) . . ?
N15 C22 H22 124.8 . . ?
C23 C22 H22 124.8 . . ?
C24 C23 C22 104.0(8) . . ?
C24 C23 H23 128.0 . . ?
C22 C23 H23 128.0 . . ?
N16 C24 C23 109.7(8) . . ?
N16 C24 H24 125.1 . . ?
C23 C24 H24 125.1 . . ?
N17 C25 C26 110.7(8) . . ?
N17 C25 H25 124.6 . . ?
C26 C25 H25 124.6 . . ?
C25 C26 C27 103.6(8) . . ?
C25 C26 H26 128.2 . . ?
C27 C26 H26 128.2 . . ?
N18 C27 C26 111.0(8) . . ?
N18 C27 H27 124.5 . . ?
C26 C27 H27 124.5 . . ?
N19 C28 C29 110.9(8) . . ?
N19 C28 H28 124.6 . . ?
C29 C28 H28 124.6 . . ?
C30 C29 C28 105.2(8) . . ?
C30 C29 H29 127.4 . . ?
C28 C29 H29 127.4 . . ?
N20 C30 C29 107.1(8) . . ?
N20 C30 H30 126.4 . . ?
C29 C30 H30 126.4 . . ?
N21 C31 C32 109.1(12) . . ?
N21 C31 H31 125.5 . . ?
C32 C31 H31 125.5 . . ?
C33 C32 C31 108.1(13) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
C32 C33 N22 107.7(10) . . ?
C32 C33 H33 126.2 . . ?
N22 C33 H33 126.2 . . ?
N23 C34 C35 110.5(9) . . ?
N23 C34 H34 124.8 . . ?
C35 C34 H34 124.8 . . ?
C36 C35 C34 106.3(8) . . ?
C36 C35 H35 126.9 . . ?
C34 C35 H35 126.9 . . ?
N24 C36 C35 106.0(8) . . ?
N24 C36 H36 127.0 . . ?
C35 C36 H36 127.0 . . ?
N25 C37 C38 112.2(10) . . ?
N25 C37 H37 123.9 . . ?
C38 C37 H37 123.9 . . ?
C39 C38 C37 104.6(11) . . ?
C39 C38 H38 127.7 . . ?
C37 C38 H38 127.7 . . ?
N26 C39 C38 107.5(9) . . ?
N26 C39 H39 126.2 . . ?
C38 C39 H39 126.2 . . ?
N27 C40 C41 109.5(13) . . ?
N27 C40 H40 125.3 . . ?
C41 C40 H40 125.3 . . ?
C42 C41 C40 106.7(14) . . ?
C42 C41 H41 126.7 . . ?
C40 C41 H41 126.7 . . ?
N28 C42 C41 107.3(15) . . ?
N28 C42 H42 126.4 . . ?
C41 C42 H42 126.4 . . ?
N29 C43 C44 108.8(10) . . ?
N29 C43 H43 125.6 . . ?
C44 C43 H43 125.6 . . ?
C45 C44 C43 105.7(11) . . ?
C45 C44 H44 127.1 . . ?
C43 C44 H44 127.1 . . ?
N30 C45 C44 107.7(11) . . ?
N30 C45 H45 126.2 . . ?
C44 C45 H45 126.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O2W' 0.85 1.87 2.70(2) 163.4 .
O1 H1O O2W 0.85 2.02 2.733(19) 141.2 .
O2 H2O O1W 0.85 1.90 2.709(8) 159.8 .
O1W H1WA O16 0.85 2.07 2.829(9) 148.6 .
O1W H1WB O10 0.85 2.37 2.962(12) 127.1 .
N8 H8N O12 0.88 2.02 2.884(13) 166.6 2_645
N10 H10N O6 0.88 1.96 2.835(9) 174.7 .
N12 H12N O5 0.88 1.94 2.810(9) 168.5 .
N20 H20N O17 0.88 2.05 2.856(11) 151.2 .
N22 H22N O11 0.88 2.51 3.195(13) 135.2 .
N24 H24N O4 0.88 1.98 2.832(9) 163.6 .
N26 H26N O7 0.88 2.18 2.912(12) 140.2 3_656
N26 H26N O8 0.88 2.36 3.091(13) 141.2 3_656
N28 H28N O17 0.88 2.08 2.811(12) 140.4 3_665
N30 H30N O13 0.88 1.99 2.824(12) 156.8 3

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.163

data_complex_3
_database_code_depnum_ccdc_archive 'CCDC 632290'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H28 Ag Cl3 Cu3 N12 O16'
_chemical_formula_weight         1073.36

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'
Cl Cl 0.1484 0.1585 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.864(3)
_cell_length_b                   17.8115(18)
_cell_length_c                   16.4104(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.659(2)
_cell_angle_gamma                90.00
_cell_volume                     6683.5(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4264
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_T_max  0.7620
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15864
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6878
_reflns_number_gt                5787
_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. Distance restraints were
applied to fix the geometries of three water molecules.
;

_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)+(0.0386P)²+16.1390P] 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         6878
_refine_ls_number_parameters     502
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Ag1 Ag 0.143626(15) 0.42404(2) 0.32652(2) 0.03081(10) Uani 1 1 d . . .
Cu1 Cu 0.117108(18) 0.22119(2) 0.53777(3) 0.01317(11) Uani 1 1 d . . .
Cu2 Cu 0.199360(18) 0.36862(2) 0.66745(3) 0.01258(11) Uani 1 1 d . . .
Cu3 Cu 0.121831(19) 0.27616(2) 0.73773(3) 0.01345(11) Uani 1 1 d . . .
O1 O 0.12710(10) 0.30604(13) 0.62485(17) 0.0119(5) Uani 1 1 d . . .
H1O H 0.0983 0.3352 0.5918 0.014 Uiso 1 1 d R . .
N1 N 0.16393(12) 0.27666(16) 0.4989(2) 0.0131(6) Uani 1 1 d . . .
N2 N 0.20324(12) 0.32839(16) 0.5602(2) 0.0128(6) Uani 1 1 d . . .
N3 N 0.19425(13) 0.40643(17) 0.7753(2) 0.0150(7) Uani 1 1 d . . .
N4 N 0.16131(13) 0.36873(17) 0.8031(2) 0.0145(7) Uani 1 1 d . . .
N5 N 0.07867(13) 0.18636(17) 0.6681(2) 0.0148(7) Uani 1 1 d . . .
N6 N 0.07257(12) 0.16816(17) 0.5830(2) 0.0152(7) Uani 1 1 d . . .
N7 N 0.11344(13) 0.12926(17) 0.4624(2) 0.0166(7) Uani 1 1 d . . .
C10 C 0.14010(17) 0.0639(2) 0.4938(3) 0.0233(9) Uani 1 1 d . . .
H10 H 0.1671 0.0518 0.5590 0.028 Uiso 1 1 calc R . .
N9 N 0.28089(13) 0.41118(17) 0.7260(2) 0.0164(7) Uani 1 1 d . . .
N10 N 0.28971(13) 0.48457(17) 0.7206(2) 0.0170(7) Uani 1 1 d . . .
H10N H 0.2621 0.5163 0.6823 0.020 Uiso 1 1 calc R . .
N11 N 0.12768(13) 0.23795(17) 0.8567(2) 0.0172(7) Uani 1 1 d . . .
N12 N 0.09153(14) 0.25326(19) 0.8890(2) 0.0232(8) Uani 1 1 d . . .
H12N H 0.0587 0.2787 0.8566 0.028 Uiso 1 1 calc R . .
C1 C 0.16854(16) 0.2726(2) 0.4217(3) 0.0183(8) Uani 1 1 d . . .
H1 H 0.1461 0.2407 0.3682 0.022 Uiso 1 1 calc R . .
C2 C 0.21159(16) 0.3228(2) 0.4319(3) 0.0184(8) Uani 1 1 d . . .
H2 H 0.2239 0.3323 0.3882 0.022 Uiso 1 1 calc R . .
C3 C 0.23198(16) 0.3555(2) 0.5204(3) 0.0159(8) Uani 1 1 d . . .
H3 H 0.2622 0.3920 0.5488 0.019 Uiso 1 1 calc R . .
C4 C 0.22207(16) 0.4623(2) 0.8380(3) 0.0183(8) Uani 1 1 d . . .
H4 H 0.2479 0.4972 0.8351 0.022 Uiso 1 1 calc R . .
C5 C 0.20749(16) 0.4615(2) 0.9076(3) 0.0198(8) Uani 1 1 d . . .
H5 H 0.2208 0.4945 0.9606 0.024 Uiso 1 1 calc R . .
C6 C 0.16892(17) 0.4013(2) 0.8823(3) 0.0211(9) Uani 1 1 d . . .
H6 H 0.1508 0.3857 0.9161 0.025 Uiso 1 1 calc R . .
C7 C 0.04357(16) 0.1412(2) 0.6810(3) 0.0186(8) Uani 1 1 d . . .
H7 H 0.0397 0.1420 0.7353 0.022 Uiso 1 1 calc R . .
C8 C 0.01394(16) 0.0935(2) 0.6041(3) 0.0217(9) Uani 1 1 d . . .
H8 H -0.0137 0.0560 0.5947 0.026 Uiso 1 1 calc R . .
C9 C 0.03324(16) 0.1123(2) 0.5441(3) 0.0196(8) Uani 1 1 d . . .
H9 H 0.0207 0.0893 0.4841 0.024 Uiso 1 1 calc R . .
N8 N 0.07890(15) 0.1221(2) 0.3669(2) 0.0259(8) Uani 1 1 d . . .
H8N H 0.0561 0.1578 0.3284 0.031 Uiso 1 1 calc R . .
C12 C 0.08350(19) 0.0539(3) 0.3379(3) 0.0306(10) Uani 1 1 d . . .
H12 H 0.0631 0.0361 0.2738 0.037 Uiso 1 1 calc R . .
C11 C 0.12238(19) 0.0149(2) 0.4161(3) 0.0283(10) Uani 1 1 d . . .
H11 H 0.1352 -0.0352 0.4182 0.034 Uiso 1 1 calc R . .
C13 C 0.34576(17) 0.5036(2) 0.7807(3) 0.0235(9) Uani 1 1 d . . .
H13 H 0.3622 0.5523 0.7894 0.028 Uiso 1 1 calc R . .
C14 C 0.37449(17) 0.4397(3) 0.8268(3) 0.0272(10) Uani 1 1 d . . .
H14 H 0.4148 0.4348 0.8742 0.033 Uiso 1 1 calc R . .
C15 C 0.33262(16) 0.3828(2) 0.7903(3) 0.0182(8) Uani 1 1 d . . .
H15 H 0.3400 0.3315 0.8086 0.022 Uiso 1 1 calc R . .
C16 C 0.17194(17) 0.1991(2) 0.9262(3) 0.0201(8) Uani 1 1 d . . .
H16 H 0.2046 0.1810 0.9244 0.024 Uiso 1 1 calc R . .
C17 C 0.1634(2) 0.1891(2) 1.0022(3) 0.0290(10) Uani 1 1 d . . .
H17 H 0.1881 0.1628 1.0601 0.035 Uiso 1 1 calc R . .
C18 C 0.1122(2) 0.2248(2) 0.9761(3) 0.0285(10) Uani 1 1 d . . .
H18 H 0.0945 0.2286 1.0132 0.034 Uiso 1 1 calc R . .
O1W O 0.08109(12) 0.43045(16) 0.3906(2) 0.0217(6) Uani 1 1 d D . .
H1WA H 0.0572(15) 0.4646(16) 0.369(3) 0.036(14) Uiso 1 1 d D . .
H1WB H 0.0649(19) 0.3884(13) 0.385(4) 0.059(18) Uiso 1 1 d D . .
O2W O 0.10858(13) 0.43685(17) 0.1606(2) 0.0254(7) Uani 1 1 d D . .
H2WA H 0.0761(12) 0.457(2) 0.137(3) 0.034(14) Uiso 1 1 d D . .
H2WB H 0.105(2) 0.3933(16) 0.138(4) 0.07(2) Uiso 1 1 d D . .
O3W O 0.16207(11) 0.47787(16) 0.5818(2) 0.0195(6) Uani 1 1 d D . .
H3WA H 0.1469(18) 0.507(2) 0.603(3) 0.049(16) Uiso 1 1 d D . .
H3WB H 0.1375(16) 0.466(3) 0.5253(17) 0.041(15) Uiso 1 1 d D . .
Cl1 Cl -0.02611(4) 0.27137(6) 0.34838(7) 0.0216(2) Uani 1 1 d . . .
O2 O 0.03619(11) 0.28330(16) 0.4038(2) 0.0276(7) Uani 1 1 d . . .
O3 O -0.05030(14) 0.28001(19) 0.4069(2) 0.0398(8) Uani 1 1 d . . .
O4 O -0.05108(13) 0.32579(19) 0.2732(2) 0.0377(8) Uani 1 1 d . . .
O5 O -0.03633(15) 0.19719(19) 0.3098(3) 0.0449(9) Uani 1 1 d . . .
Cl2 Cl 0.25673(4) 0.17912(5) 0.78176(6) 0.01599(19) Uani 1 1 d . . .
O6 O 0.21819(12) 0.14584(16) 0.6886(2) 0.0251(7) Uani 1 1 d . . .
O7 O 0.23103(11) 0.24806(15) 0.7882(2) 0.0224(6) Uani 1 1 d . . .
O8 O 0.26354(13) 0.12859(16) 0.8550(2) 0.0283(7) Uani 1 1 d . . .
O9 O 0.31229(12) 0.19469(16) 0.7932(2) 0.0289(7) Uani 1 1 d . . .
Cl3 Cl 0.00503(4) 0.40731(5) 0.61944(7) 0.0218(2) Uani 1 1 d . . .
O10 O 0.02308(12) 0.33903(16) 0.6768(2) 0.0259(7) Uani 1 1 d . . .
O11 O 0.03169(13) 0.40967(17) 0.5631(2) 0.0313(7) Uani 1 1 d . . .
O12 O 0.02397(13) 0.47212(17) 0.6812(2) 0.0351(8) Uani 1 1 d . . .
O13 O -0.05725(12) 0.40776(17) 0.5587(2) 0.0304(7) 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
Ag1 O2W 2.380(3) . ?
Ag1 O1W 2.407(3) . ?
Ag1 C2 2.502(4) . ?
Ag1 C5 2.544(4) 6_565 ?
Cu1 N1 1.951(3) . ?
Cu1 N6 1.951(3) . ?
Cu1 O1 1.999(2) . ?
Cu1 N7 2.023(3) . ?
Cu1 O2 2.401(3) . ?
Cu1 O6 2.872(3) . ?
Cu2 N2 1.952(3) . ?
Cu2 N3 1.965(3) . ?
Cu2 O1 2.019(2) . ?
Cu2 N9 2.021(3) . ?
Cu2 O3W 2.299(3) . ?
Cu2 O7 2.737(3) . ?
Cu3 N4 1.950(3) . ?
Cu3 N5 1.954(3) . ?
Cu3 N11 1.994(3) . ?
Cu3 O1 2.003(2) . ?
Cu3 O10 2.551(3) . ?
Cu3 O7 2.644(3) . ?
O1 H1O 0.8500 . ?
N1 C1 1.339(5) . ?
N1 N2 1.364(4) . ?
N2 C3 1.337(5) . ?
N3 C4 1.342(5) . ?
N3 N4 1.366(4) . ?
N4 C6 1.336(5) . ?
N5 C7 1.338(5) . ?
N5 N6 1.356(4) . ?
N6 C9 1.343(5) . ?
N7 C10 1.321(5) . ?
N7 N8 1.344(4) . ?
C10 C11 1.407(6) . ?
C10 H10 0.9500 . ?
N9 C15 1.326(5) . ?
N9 N10 1.340(4) . ?
N10 C13 1.340(5) . ?
N10 H10N 0.8800 . ?
N11 C16 1.330(5) . ?
N11 N12 1.356(4) . ?
N12 C18 1.333(5) . ?
N12 H12N 0.8800 . ?
C1 C2 1.400(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 Ag1 2.544(4) 6_566 ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.375(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
N8 C12 1.333(5) . ?
N8 H8N 0.8800 . ?
C12 C11 1.346(6) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.361(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O1W H1WA 0.818(18) . ?
O1W H1WB 0.846(19) . ?
O2W H2WA 0.831(18) . ?
O2W H2WB 0.843(19) . ?
O3W H3WA 0.842(19) . ?
O3W H3WB 0.837(18) . ?
Cl1 O3 1.423(3) . ?
Cl1 O5 1.428(3) . ?
Cl1 O4 1.429(3) . ?
Cl1 O2 1.441(3) . ?
Cl2 O9 1.430(3) . ?
Cl2 O8 1.435(3) . ?
Cl2 O7 1.440(3) . ?
Cl2 O6 1.449(3) . ?
Cl3 O13 1.429(3) . ?
Cl3 O11 1.437(3) . ?
Cl3 O12 1.442(3) . ?
Cl3 O10 1.457(3) . ?

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
O2W Ag1 O1W 123.20(10) . . ?
O2W Ag1 C2 124.54(12) . . ?
O1W Ag1 C2 98.96(11) . . ?
O2W Ag1 C5 105.96(11) . 6_565 ?
O1W Ag1 C5 99.61(11) . 6_565 ?
C2 Ag1 C5 99.70(13) . 6_565 ?
N1 Cu1 N6 177.08(13) . . ?
N1 Cu1 O1 89.04(11) . . ?
N6 Cu1 O1 88.45(11) . . ?
N1 Cu1 N7 92.47(12) . . ?
N6 Cu1 N7 89.87(13) . . ?
O1 Cu1 N7 173.82(11) . . ?
N1 Cu1 O2 84.06(11) . . ?
N6 Cu1 O2 97.48(11) . . ?
O1 Cu1 O2 91.35(10) . . ?
N7 Cu1 O2 94.77(12) . . ?
N1 Cu1 O6 92.20(10) . . ?
N6 Cu1 O6 86.38(10) . . ?
O1 Cu1 O6 91.47(9) . . ?
N7 Cu1 O6 82.48(10) . . ?
O2 Cu1 O6 175.28(9) . . ?
N2 Cu2 N3 178.31(13) . . ?
N2 Cu2 O1 88.95(11) . . ?
N3 Cu2 O1 89.54(11) . . ?
N2 Cu2 N9 90.53(12) . . ?
N3 Cu2 N9 90.78(13) . . ?
O1 Cu2 N9 167.63(11) . . ?
N2 Cu2 O3W 88.40(11) . . ?
N3 Cu2 O3W 92.67(12) . . ?
O1 Cu2 O3W 102.96(10) . . ?
N9 Cu2 O3W 89.37(11) . . ?
N2 Cu2 O7 102.77(10) . . ?
N3 Cu2 O7 76.04(11) . . ?
O1 Cu2 O7 72.21(9) . . ?
N9 Cu2 O7 95.88(11) . . ?
O3W Cu2 O7 167.56(9) . . ?
N4 Cu3 N5 177.09(13) . . ?
N4 Cu3 N11 90.52(13) . . ?
N5 Cu3 N11 90.63(13) . . ?
N4 Cu3 O1 90.14(11) . . ?
N5 Cu3 O1 89.12(11) . . ?
N11 Cu3 O1 171.39(11) . . ?
N4 Cu3 O10 89.87(11) . . ?
N5 Cu3 O10 87.39(11) . . ?
N11 Cu3 O10 93.71(11) . . ?
O1 Cu3 O10 94.87(9) . . ?
N4 Cu3 O7 78.12(11) . . ?
N5 Cu3 O7 104.38(11) . . ?
N11 Cu3 O7 97.14(11) . . ?
O1 Cu3 O7 74.61(9) . . ?
O10 Cu3 O7 163.83(9) . . ?
Cu1 O1 Cu3 114.34(12) . . ?
Cu1 O1 Cu2 114.14(11) . . ?
Cu3 O1 Cu2 110.39(11) . . ?
Cu1 O1 H1O 105.7 . . ?
Cu3 O1 H1O 105.7 . . ?
Cu2 O1 H1O 105.7 . . ?
C1 N1 N2 108.3(3) . . ?
C1 N1 Cu1 132.7(3) . . ?
N2 N1 Cu1 118.9(2) . . ?
C3 N2 N1 107.7(3) . . ?
C3 N2 Cu2 128.8(3) . . ?
N1 N2 Cu2 121.7(2) . . ?
C4 N3 N4 107.9(3) . . ?
C4 N3 Cu2 132.1(3) . . ?
N4 N3 Cu2 119.8(2) . . ?
C6 N4 N3 108.4(3) . . ?
C6 N4 Cu3 131.5(3) . . ?
N3 N4 Cu3 119.5(2) . . ?
C7 N5 N6 107.7(3) . . ?
C7 N5 Cu3 130.6(3) . . ?
N6 N5 Cu3 120.8(2) . . ?
C9 N6 N5 107.8(3) . . ?
C9 N6 Cu1 131.6(3) . . ?
N5 N6 Cu1 120.6(2) . . ?
C10 N7 N8 105.8(3) . . ?
C10 N7 Cu1 129.2(3) . . ?
N8 N7 Cu1 124.9(2) . . ?
N7 C10 C11 109.7(4) . . ?
N7 C10 H10 125.2 . . ?
C11 C10 H10 125.2 . . ?
C15 N9 N10 106.0(3) . . ?
C15 N9 Cu2 131.1(3) . . ?
N10 N9 Cu2 121.3(2) . . ?
N9 N10 C13 111.6(3) . . ?
N9 N10 H10N 124.2 . . ?
C13 N10 H10N 124.2 . . ?
C16 N11 N12 105.6(3) . . ?
C16 N11 Cu3 126.4(3) . . ?
N12 N11 Cu3 127.6(2) . . ?
C18 N12 N11 111.3(3) . . ?
C18 N12 H12N 124.4 . . ?
N11 N12 H12N 124.4 . . ?
N1 C1 C2 109.5(3) . . ?
N1 C1 H1 125.3 . . ?
C2 C1 H1 125.3 . . ?
C3 C2 C1 104.0(3) . . ?
C3 C2 Ag1 99.6(2) . . ?
C1 C2 Ag1 96.9(2) . . ?
C3 C2 H2 128.0 . . ?
C1 C2 H2 128.0 . . ?
Ag1 C2 H2 76.6 . . ?
N2 C3 C2 110.5(3) . . ?
N2 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
N3 C4 C5 109.8(3) . . ?
N3 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
C4 C5 C6 104.4(3) . . ?
C4 C5 Ag1 88.0(2) . 6_566 ?
C6 C5 Ag1 105.6(3) . 6_566 ?
C4 C5 H5 127.8 . . ?
C6 C5 H5 127.8 . . ?
Ag1 C5 H5 79.0 6_566 . ?
N4 C6 C5 109.5(4) . . ?
N4 C6 H6 125.2 . . ?
C5 C6 H6 125.2 . . ?
N5 C7 C8 110.0(4) . . ?
N5 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
C9 C8 C7 104.6(3) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
N6 C9 C8 109.8(4) . . ?
N6 C9 H9 125.1 . . ?
C8 C9 H9 125.1 . . ?
C12 N8 N7 111.5(3) . . ?
C12 N8 H8N 124.3 . . ?
N7 N8 H8N 124.3 . . ?
N8 C12 C11 107.5(4) . . ?
N8 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C11 C10 105.5(4) . . ?
C12 C11 H11 127.2 . . ?
C10 C11 H11 127.2 . . ?
N10 C13 C14 106.7(4) . . ?
N10 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
C13 C14 C15 105.9(3) . . ?
C13 C14 H14 127.0 . . ?
C15 C14 H14 127.0 . . ?
N9 C15 C14 109.7(4) . . ?
N9 C15 H15 125.1 . . ?
C14 C15 H15 125.1 . . ?
N11 C16 C17 110.0(4) . . ?
N11 C16 H16 125.0 . . ?
C17 C16 H16 125.0 . . ?
C18 C17 C16 105.8(4) . . ?
C18 C17 H17 127.1 . . ?
C16 C17 H17 127.1 . . ?
N12 C18 C17 107.3(4) . . ?
N12 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
Ag1 O1W H1WA 115(3) . . ?
Ag1 O1W H1WB 110(4) . . ?
H1WA O1W H1WB 112(3) . . ?
Ag1 O2W H2WA 105(3) . . ?
Ag1 O2W H2WB 107(4) . . ?
H2WA O2W H2WB 111(3) . . ?
Cu2 O3W H3WA 114(4) . . ?
Cu2 O3W H3WB 107(3) . . ?
H3WA O3W H3WB 111(3) . . ?
O3 Cl1 O5 110.5(2) . . ?
O3 Cl1 O4 109.60(19) . . ?
O5 Cl1 O4 110.6(2) . . ?
O3 Cl1 O2 110.4(2) . . ?
O5 Cl1 O2 107.80(19) . . ?
O4 Cl1 O2 107.96(18) . . ?
Cl1 O2 Cu1 134.71(17) . . ?
O9 Cl2 O8 110.26(18) . . ?
O9 Cl2 O7 109.42(17) . . ?
O8 Cl2 O7 109.19(18) . . ?
O9 Cl2 O6 109.66(17) . . ?
O8 Cl2 O6 109.50(17) . . ?
O7 Cl2 O6 108.77(17) . . ?
Cl2 O6 Cu1 123.17(16) . . ?
Cl2 O7 Cu3 129.38(16) . . ?
Cl2 O7 Cu2 126.50(16) . . ?
Cu3 O7 Cu2 75.67(7) . . ?
O13 Cl3 O11 110.37(19) . . ?
O13 Cl3 O12 109.73(18) . . ?
O11 Cl3 O12 108.56(19) . . ?
O13 Cl3 O10 109.03(17) . . ?
O11 Cl3 O10 109.35(17) . . ?
O12 Cl3 O10 109.80(19) . . ?
Cl3 O10 Cu3 123.00(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O11 0.85 2.07 2.877(4) 157.5 .
N8 H8N O5 0.88 2.16 2.834(5) 133.3 2
N8 H8N O5 0.88 2.44 3.034(5) 125.2 .
N10 H10N O8 0.88 2.10 2.882(4) 147.6 4_556
N10 H10N O3W 0.88 2.40 2.960(4) 121.8 .
N12 H12N O10 0.88 2.24 3.080(4) 159.9 2_556
O1W H1WA O12 0.818(18) 2.19(2) 2.979(4) 161(4) 5_566
O1W H1WA O13 0.818(18) 2.56(3) 3.157(4) 131(4) 5_566
O1W H1WB O2 0.846(19) 2.11(2) 2.941(4) 167(5) .
O2W H2WA O12 0.831(18) 2.26(3) 2.953(4) 141(4) 6_565
O2W H2WA O11 0.831(18) 2.64(3) 3.291(4) 136(4) 6_565
O2W H2WB O3 0.843(19) 2.38(4) 3.108(4) 145(5) 2
O2W H2WB O9 0.843(19) 2.45(4) 2.982(4) 122(4) 7_556
O3W H3WA O2W 0.842(19) 1.99(2) 2.827(4) 172(5) 6_566
O3W H3WB O1W 0.837(18) 2.015(19) 2.851(4) 177(4) .
C10 H10 O6 0.95 2.48 3.116(5) 124.4 .
C15 H15 O9 0.95 2.52 3.400(5) 153.7 .
C16 H16 O8 0.95 2.56 3.467(5) 159.1 .

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         1.611
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.113

#_eof
#End of Crystallographic Information File

data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 684826'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H52.50 Cu6 N26.50 O14.50 S'
_chemical_formula_weight         1525.86

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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   22.050(3)
_cell_length_b                   11.7652(13)
_cell_length_c                   46.352(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.643(2)
_cell_angle_gamma                90.00
_cell_volume                     11985(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6176
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_T_max  0.7623
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22880
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11252
_reflns_number_gt                7523
_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. Distance restraints were
applied to fix the geometries of the disordered MeCN molecule and two water
molecules.
;

_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)+(0.0647P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11252
_refine_ls_number_parameters     791
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.035
_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 -0.12279(3) 0.81600(6) 0.197269(14) 0.03783(19) Uani 1 1 d . . .
Cu2 Cu -0.10232(3) 1.08740(6) 0.179412(15) 0.0389(2) Uani 1 1 d . . .
Cu3 Cu 0.00471(3) 0.90930(6) 0.172472(14) 0.03746(19) Uani 1 1 d . . .
Cu4 Cu -0.24607(3) 0.92026(6) 0.068884(14) 0.03477(18) Uani 1 1 d . . .
Cu5 Cu -0.10651(3) 0.96037(6) 0.051873(14) 0.03436(19) Uani 1 1 d . . .
Cu6 Cu -0.14751(3) 0.70596(6) 0.063101(14) 0.03390(18) Uani 1 1 d . . .
S1 S -0.12763(6) 0.89618(11) 0.12356(3) 0.0282(3) Uani 1 1 d . . .
O1 O -0.06429(17) 0.9463(3) 0.19631(7) 0.0331(9) Uani 1 1 d . . .
H1O H -0.0500 0.9604 0.2135 0.040 Uiso 1 1 d R . .
O2 O -0.17795(15) 0.8553(3) 0.04813(7) 0.0284(8) Uani 1 1 d . . .
H2O H -0.1898 0.8483 0.0303 0.034 Uiso 1 1 d R . .
O3 O -0.13556(18) 0.8042(3) 0.14416(8) 0.0405(10) Uani 1 1 d . . .
O4 O -0.08509(17) 0.9829(3) 0.13720(7) 0.0356(9) Uani 1 1 d . . .
O5 O -0.18476(17) 0.9523(3) 0.11430(8) 0.0392(10) Uani 1 1 d . . .
O6 O -0.09878(16) 0.8493(3) 0.09839(7) 0.0352(9) Uani 1 1 d . . .
N1 N -0.1896(2) 0.9251(4) 0.19823(10) 0.0430(12) Uani 1 1 d . . .
N2 N -0.1814(2) 1.0353(4) 0.19085(10) 0.0431(12) Uani 1 1 d . . .
N3 N -0.0207(2) 1.1480(4) 0.17583(10) 0.0418(12) Uani 1 1 d . . .
N4 N 0.0240(2) 1.0726(4) 0.17129(10) 0.0411(12) Uani 1 1 d . . .
N5 N -0.0035(2) 0.7506(4) 0.18378(10) 0.0382(11) Uani 1 1 d . . .
N6 N -0.0529(2) 0.7157(4) 0.19701(10) 0.0388(12) Uani 1 1 d . . .
N7 N -0.1807(2) 0.6858(4) 0.20141(11) 0.0455(13) Uani 1 1 d . . .
N8 N -0.1947(3) 0.6424(5) 0.22652(12) 0.0601(16) Uani 1 1 d . . .
H8N H -0.1791 0.6651 0.2431 0.072 Uiso 1 1 calc R . .
N9 N -0.1442(2) 1.2139(4) 0.15661(10) 0.0450(13) Uani 1 1 d . . .
N10 N -0.1728(2) 1.1879(4) 0.13052(10) 0.0461(13) Uani 1 1 d . . .
H10N H -0.1698 1.1240 0.1217 0.055 Uiso 1 1 calc R . .
N11 N 0.0545(2) 0.8677(4) 0.13981(9) 0.0399(12) Uani 1 1 d . . .
N12 N 0.0294(2) 0.8410(4) 0.11317(10) 0.0439(12) Uani 1 1 d . . .
H12N H -0.0091 0.8415 0.1083 0.053 Uiso 1 1 calc R . .
N13 N -0.2232(2) 1.0696(4) 0.05497(10) 0.0383(12) Uani 1 1 d . . .
N14 N -0.1622(2) 1.0882(4) 0.05382(10) 0.0402(12) Uani 1 1 d . . .
N15 N -0.0558(2) 0.8358(4) 0.03908(9) 0.0358(11) Uani 1 1 d . . .
N16 N -0.0760(2) 0.7270(4) 0.04226(10) 0.0381(12) Uani 1 1 d . . .
N17 N -0.2255(2) 0.6801(4) 0.07786(10) 0.0376(11) Uani 1 1 d . . .
N18 N -0.2646(2) 0.7669(4) 0.08150(10) 0.0365(11) Uani 1 1 d . . .
N19 N -0.3190(2) 0.9831(4) 0.08752(11) 0.0442(13) Uani 1 1 d . . .
N20 N -0.3733(2) 0.9961(5) 0.07357(12) 0.0583(15) Uani 1 1 d . . .
H20N H -0.3800 0.9923 0.0551 0.070 Uiso 1 1 calc R . .
N21 N -0.0361(2) 1.0609(4) 0.06454(10) 0.0401(12) Uani 1 1 d . . .
N22 N -0.0221(2) 1.0937(4) 0.09191(10) 0.0424(12) Uani 1 1 d . . .
H22N H -0.0397 1.0696 0.1066 0.051 Uiso 1 1 calc R . .
N23 N -0.1094(2) 0.5811(4) 0.08795(10) 0.0389(12) Uani 1 1 d . . .
N24 N -0.0929(2) 0.5990(4) 0.11616(10) 0.0473(13) Uani 1 1 d . . .
H24N H -0.0990 0.6617 0.1250 0.057 Uiso 1 1 calc R . .
C1 C -0.2470(3) 0.9135(6) 0.20377(15) 0.0616(19) Uani 1 1 d . . .
H1 H -0.2642 0.8460 0.2096 0.074 Uiso 1 1 calc R . .
C2 C -0.2782(3) 1.0148(6) 0.19971(15) 0.064(2) Uani 1 1 d . . .
H2 H -0.3189 1.0297 0.2021 0.077 Uiso 1 1 calc R . .
C3 C -0.2356(3) 1.0865(6) 0.19156(14) 0.0563(18) Uani 1 1 d . . .
H3 H -0.2427 1.1625 0.1870 0.068 Uiso 1 1 calc R . .
C4 C 0.0024(3) 1.2520(5) 0.17497(14) 0.0558(18) Uani 1 1 d . . .
H4 H -0.0192 1.3189 0.1772 0.067 Uiso 1 1 calc R . .
C5 C 0.0638(4) 1.2458(6) 0.17025(15) 0.065(2) Uani 1 1 d . . .
H5 H 0.0911 1.3055 0.1690 0.078 Uiso 1 1 calc R . .
C6 C 0.0751(3) 1.1299(6) 0.16784(14) 0.0544(18) Uani 1 1 d . . .
H6 H 0.1123 1.0976 0.1644 0.065 Uiso 1 1 calc R . .
C7 C 0.0376(3) 0.6681(5) 0.18573(14) 0.0487(16) Uani 1 1 d . . .
H7 H 0.0752 0.6705 0.1780 0.058 Uiso 1 1 calc R . .
C8 C 0.0159(3) 0.5784(6) 0.20099(14) 0.0554(18) Uani 1 1 d . . .
H8 H 0.0356 0.5104 0.2059 0.067 Uiso 1 1 calc R . .
C9 C -0.0405(3) 0.6111(5) 0.20720(14) 0.0501(17) Uani 1 1 d . . .
H9 H -0.0669 0.5670 0.2172 0.060 Uiso 1 1 calc R . .
C10 C -0.2140(3) 0.6283(6) 0.18127(14) 0.0579(19) Uani 1 1 d . . .
H10 H -0.2141 0.6404 0.1614 0.070 Uiso 1 1 calc R . .
C11 C -0.2490(3) 0.5465(6) 0.19439(17) 0.067(2) Uani 1 1 d . . .
H11 H -0.2759 0.4943 0.1853 0.080 Uiso 1 1 calc R . .
C12 C -0.2355(4) 0.5599(7) 0.22288(17) 0.075(2) Uani 1 1 d . . .
H12 H -0.2518 0.5187 0.2375 0.090 Uiso 1 1 calc R . .
C13 C -0.1621(3) 1.3196(5) 0.16216(14) 0.0532(18) Uani 1 1 d . . .
H13 H -0.1496 1.3601 0.1788 0.064 Uiso 1 1 calc R . .
C14 C -0.2011(3) 1.3606(6) 0.14015(14) 0.0539(18) Uani 1 1 d . . .
H14 H -0.2200 1.4313 0.1390 0.065 Uiso 1 1 calc R . .
C15 C -0.2062(3) 1.2753(6) 0.12042(14) 0.0568(19) Uani 1 1 d . . .
H15 H -0.2293 1.2776 0.1027 0.068 Uiso 1 1 calc R . .
C16 C 0.1137(3) 0.8541(6) 0.13812(14) 0.0536(17) Uani 1 1 d . . .
H16 H 0.1432 0.8663 0.1533 0.064 Uiso 1 1 calc R . .
C17 C 0.1259(3) 0.8193(6) 0.11048(16) 0.0623(19) Uani 1 1 d . . .
H17 H 0.1636 0.8031 0.1038 0.075 Uiso 1 1 calc R . .
C18 C 0.0712(3) 0.8141(6) 0.09553(14) 0.0591(19) Uani 1 1 d . . .
H18 H 0.0640 0.7948 0.0761 0.071 Uiso 1 1 calc R . .
C19 C -0.2516(3) 1.1670(5) 0.04806(13) 0.0468(16) Uani 1 1 d . . .
H19 H -0.2936 1.1770 0.0471 0.056 Uiso 1 1 calc R . .
C20 C -0.2112(3) 1.2499(6) 0.04254(14) 0.0551(18) Uani 1 1 d . . .
H20 H -0.2196 1.3249 0.0373 0.066 Uiso 1 1 calc R . .
C21 C -0.1545(3) 1.1976(5) 0.04645(14) 0.0491(16) Uani 1 1 d . . .
H21 H -0.1173 1.2327 0.0443 0.059 Uiso 1 1 calc R . .
C22 C -0.0038(3) 0.8314(6) 0.02635(12) 0.0438(16) Uani 1 1 d . . .
H22 H 0.0196 0.8939 0.0221 0.053 Uiso 1 1 calc R . .
C23 C 0.0100(3) 0.7198(6) 0.02053(13) 0.0506(17) Uani 1 1 d . . .
H23 H 0.0433 0.6923 0.0116 0.061 Uiso 1 1 calc R . .
C24 C -0.0362(3) 0.6590(6) 0.03077(13) 0.0470(16) Uani 1 1 d . . .
H24 H -0.0394 0.5802 0.0299 0.056 Uiso 1 1 calc R . .
C25 C -0.2502(3) 0.5846(5) 0.08800(14) 0.0508(17) Uani 1 1 d . . .
H25 H -0.2324 0.5129 0.0881 0.061 Uiso 1 1 calc R . .
C26 C -0.3053(3) 0.6091(6) 0.09816(16) 0.060(2) Uani 1 1 d . . .
H26 H -0.3318 0.5591 0.1063 0.072 Uiso 1 1 calc R . .
C27 C -0.3126(3) 0.7238(5) 0.09367(14) 0.0507(17) Uani 1 1 d . . .
H27 H -0.3462 0.7657 0.0984 0.061 Uiso 1 1 calc R . .
C28 C -0.3261(4) 0.9956(6) 0.11565(15) 0.0586(18) Uani 1 1 d . . .
H28 H -0.2959 0.9918 0.1308 0.070 Uiso 1 1 calc R . .
C29 C -0.3890(4) 1.0160(7) 0.11778(19) 0.081(3) Uani 1 1 d . . .
H29 H -0.4080 1.0277 0.1347 0.097 Uiso 1 1 calc R . .
C30 C -0.4156(4) 1.0153(8) 0.0911(2) 0.090(3) Uani 1 1 d . . .
H30 H -0.4567 1.0265 0.0858 0.108 Uiso 1 1 calc R . .
C31 C 0.0004(3) 1.1171(6) 0.04896(14) 0.0547(18) Uani 1 1 d . . .
H31 H 0.0011 1.1100 0.0290 0.066 Uiso 1 1 calc R . .
C32 C 0.0377(3) 1.1880(6) 0.06591(17) 0.071(2) Uani 1 1 d . . .
H32 H 0.0668 1.2382 0.0599 0.085 Uiso 1 1 calc R . .
C33 C 0.0229(3) 1.1687(6) 0.09310(17) 0.063(2) Uani 1 1 d . . .
H33 H 0.0411 1.2022 0.1098 0.076 Uiso 1 1 calc R . .
C34 C -0.0925(3) 0.4747(5) 0.08324(14) 0.0473(16) Uani 1 1 d . . .
H34 H -0.0985 0.4378 0.0655 0.057 Uiso 1 1 calc R . .
C35 C -0.0649(3) 0.4262(6) 0.10784(16) 0.063(2) Uani 1 1 d . . .
H35 H -0.0488 0.3533 0.1099 0.075 Uiso 1 1 calc R . .
C36 C -0.0663(3) 0.5086(6) 0.12874(15) 0.0589(19) Uani 1 1 d . . .
H36 H -0.0515 0.5023 0.1480 0.071 Uiso 1 1 calc R . .
N25 N -0.1321(3) 0.8355(5) 0.27729(13) 0.0547(15) Uani 1 1 d . . .
O7 O -0.1788(3) 0.7859(5) 0.28261(13) 0.0920(18) Uani 1 1 d . . .
O8 O -0.1106(2) 0.9117(4) 0.29318(10) 0.0663(14) Uani 1 1 d . . .
O9 O -0.1058(2) 0.8045(4) 0.25514(10) 0.0705(14) Uani 1 1 d . . .
N26 N -0.1625(3) 0.5373(5) -0.00039(14) 0.0556(15) Uani 1 1 d . . .
O10 O -0.1860(2) 0.5563(4) 0.02268(10) 0.0595(12) Uani 1 1 d . . .
O11 O -0.1737(2) 0.6028(4) -0.02198(10) 0.0664(14) Uani 1 1 d . . .
O12 O -0.1288(3) 0.4554(5) -0.00287(13) 0.0944(19) Uani 1 1 d . . .
O1W O 0.0000 0.9277(5) 0.2500 0.0548(17) Uani 1 2 d SD . .
H1W H -0.0270 0.8830 0.2555 0.066 Uiso 1 1 d RD . .
O2W O -0.1943(2) 0.8313(4) -0.01079(8) 0.0552(12) Uani 1 1 d D . .
H2WA H -0.2285 0.8643 -0.0142 0.066 Uiso 1 1 d RD . .
H2WB H -0.1877 0.7616 -0.0142 0.066 Uiso 1 1 d RD . .
C37 C -0.1512(4) 1.0871(7) -0.02179(17) 0.079(2) Uani 1 1 d . . .
H37A H -0.1564 1.0672 -0.0419 0.119 Uiso 1 1 calc R . .
H37B H -0.1354 1.1630 -0.0198 0.119 Uiso 1 1 calc R . .
H37C H -0.1897 1.0830 -0.0136 0.119 Uiso 1 1 calc R . .
O13 O -0.1093(2) 1.0095(4) -0.00698(10) 0.0654(13) Uani 1 1 d . . .
H13O H -0.1264 0.9452 -0.0055 0.079 Uiso 1 1 d R . .
C38 C -0.3958(7) 0.7587(11) 0.2552(3) 0.062(4) Uani 0.50 1 d PDU . .
C39 C -0.3975(8) 0.6494(11) 0.2431(3) 0.069(4) Uani 0.50 1 d PDU . .
H39A H -0.3817 0.6519 0.2244 0.103 Uiso 0.50 1 calc PR . .
H39B H -0.4387 0.6226 0.2412 0.103 Uiso 0.50 1 calc PR . .
H39C H -0.3731 0.5988 0.2555 0.103 Uiso 0.50 1 calc PR . .
N27 N -0.3999(9) 0.8415(13) 0.2647(4) 0.124(6) Uani 0.50 1 d PDU . .


_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 N6 1.942(5) . ?
Cu1 N1 1.957(5) . ?
Cu1 O1 2.007(4) . ?
Cu1 N7 2.013(5) . ?
Cu1 O3 2.459(4) . ?
Cu1 O9 2.682(5) . ?
Cu1 Cu3 3.3096(11) . ?
Cu1 Cu2 3.3385(10) . ?
Cu2 N3 1.956(5) . ?
Cu2 N2 1.961(5) . ?
Cu2 O1 1.991(3) . ?
Cu2 N9 2.007(5) . ?
Cu2 O4 2.367(3) . ?
Cu2 Cu3 3.1917(10) . ?
Cu3 N5 1.951(5) . ?
Cu3 N4 1.969(5) . ?
Cu3 O1 1.999(4) . ?
Cu3 N11 2.002(5) . ?
Cu3 O4 2.612(4) . ?
Cu3 O8 2.718(5) 2 ?
Cu4 N18 1.950(5) . ?
Cu4 N13 1.952(5) . ?
Cu4 O2 2.000(3) . ?
Cu4 N19 2.025(5) . ?
Cu4 O5 2.437(3) . ?
Cu4 O11 2.703(5) 7_465 ?
Cu4 Cu5 3.2722(10) . ?
Cu4 Cu6 3.3535(10) . ?
Cu5 N14 1.949(5) . ?
Cu5 N15 1.963(5) . ?
Cu5 O2 1.999(3) . ?
Cu5 N21 2.001(5) . ?
Cu5 O6 2.515(3) . ?
Cu5 Cu6 3.1818(10) . ?
Cu6 N17 1.926(5) . ?
Cu6 N16 1.931(5) . ?
Cu6 O2 1.986(3) . ?
Cu6 N23 2.009(5) . ?
Cu6 O6 2.528(4) . ?
Cu6 O10 2.660(4) . ?
S1 O5 1.456(4) . ?
S1 O3 1.463(4) . ?
S1 O6 1.480(3) . ?
S1 O4 1.491(4) . ?
O1 H1O 0.8502 . ?
O2 H2O 0.8502 . ?
N1 C1 1.319(8) . ?
N1 N2 1.357(6) . ?
N2 C3 1.341(8) . ?
N3 C4 1.327(7) . ?
N3 N4 1.354(7) . ?
N4 C6 1.335(7) . ?
N5 C7 1.326(7) . ?
N5 N6 1.356(6) . ?
N6 C9 1.338(7) . ?
N7 C10 1.326(7) . ?
N7 N8 1.330(7) . ?
N8 C12 1.325(8) . ?
N8 H8N 0.8600 . ?
N9 C13 1.337(7) . ?
N9 N10 1.353(6) . ?
N10 C15 1.327(7) . ?
N10 H10N 0.8600 . ?
N11 C16 1.324(8) . ?
N11 N12 1.349(6) . ?
N12 C18 1.318(7) . ?
N12 H12N 0.8600 . ?
N13 C19 1.333(7) . ?
N13 N14 1.368(6) . ?
N14 C21 1.346(7) . ?
N15 C22 1.332(7) . ?
N15 N16 1.368(6) . ?
N16 C24 1.330(7) . ?
N17 C25 1.350(7) . ?
N17 N18 1.355(6) . ?
N18 C27 1.339(7) . ?
N19 N20 1.324(6) . ?
N19 C28 1.334(8) . ?
N20 C30 1.304(9) . ?
N20 H20N 0.8600 . ?
N21 C31 1.305(7) . ?
N21 N22 1.338(6) . ?
N22 C33 1.326(8) . ?
N22 H22N 0.8600 . ?
N23 C34 1.328(7) . ?
N23 N24 1.345(6) . ?
N24 C36 1.327(7) . ?
N24 H24N 0.8600 . ?
C1 C2 1.381(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.339(9) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.389(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.378(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.354(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.404(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.340(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.368(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.392(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.343(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.358(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.379(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.368(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.419(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.326(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.373(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.346(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.373(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N25 O7 1.225(7) . ?
N25 O8 1.231(6) . ?
N25 O9 1.273(7) . ?
N26 O12 1.227(7) . ?
N26 O10 1.247(7) . ?
N26 O11 1.272(7) . ?
O1W H1W 0.8500 . ?
O2W H2WA 0.8507 . ?
O2W H2WB 0.8500 . ?
C37 O13 1.432(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O13 H13O 0.8500 . ?
C38 N27 1.075(9) . ?
C38 C39 1.402(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
N6 Cu1 N1 176.3(2) . . ?
N6 Cu1 O1 87.27(17) . . ?
N1 Cu1 O1 89.19(19) . . ?
N6 Cu1 N7 92.7(2) . . ?
N1 Cu1 N7 90.7(2) . . ?
O1 Cu1 N7 175.81(17) . . ?
N6 Cu1 O3 89.21(16) . . ?
N1 Cu1 O3 91.97(16) . . ?
O1 Cu1 O3 92.44(13) . . ?
N7 Cu1 O3 91.75(17) . . ?
N6 Cu1 O9 85.90(18) . . ?
N1 Cu1 O9 93.16(18) . . ?
O1 Cu1 O9 91.29(15) . . ?
N7 Cu1 O9 84.53(18) . . ?
O3 Cu1 O9 173.70(15) . . ?
N6 Cu1 Cu3 60.17(14) . . ?
N1 Cu1 Cu3 116.91(16) . . ?
O1 Cu1 Cu3 34.23(10) . . ?
N7 Cu1 Cu3 148.05(15) . . ?
O3 Cu1 Cu3 72.70(9) . . ?
O9 Cu1 Cu3 108.06(11) . . ?
N6 Cu1 Cu2 117.16(14) . . ?
N1 Cu1 Cu2 59.71(16) . . ?
O1 Cu1 Cu2 33.23(10) . . ?
N7 Cu1 Cu2 148.33(15) . . ?
O3 Cu1 Cu2 79.19(9) . . ?
O9 Cu1 Cu2 106.59(11) . . ?
Cu3 Cu1 Cu2 57.38(2) . . ?
N3 Cu2 N2 168.94(19) . . ?
N3 Cu2 O1 88.62(17) . . ?
N2 Cu2 O1 89.34(18) . . ?
N3 Cu2 N9 94.2(2) . . ?
N2 Cu2 N9 89.6(2) . . ?
O1 Cu2 N9 170.58(17) . . ?
N3 Cu2 O4 84.77(17) . . ?
N2 Cu2 O4 105.47(17) . . ?
O1 Cu2 O4 78.56(13) . . ?
N9 Cu2 O4 92.72(16) . . ?
N3 Cu2 Cu3 62.45(14) . . ?
N2 Cu2 Cu3 120.19(15) . . ?
O1 Cu2 Cu3 36.98(10) . . ?
N9 Cu2 Cu3 138.28(15) . . ?
O4 Cu2 Cu3 53.58(9) . . ?
N3 Cu2 Cu1 120.90(14) . . ?
N2 Cu2 Cu1 59.54(15) . . ?
O1 Cu2 Cu1 33.53(10) . . ?
N9 Cu2 Cu1 140.72(15) . . ?
O4 Cu2 Cu1 75.06(9) . . ?
Cu3 Cu2 Cu1 60.85(2) . . ?
N5 Cu3 N4 164.96(19) . . ?
N5 Cu3 O1 88.20(17) . . ?
N4 Cu3 O1 88.74(18) . . ?
N5 Cu3 N11 92.2(2) . . ?
N4 Cu3 N11 94.9(2) . . ?
O1 Cu3 N11 163.70(17) . . ?
N5 Cu3 O4 113.76(16) . . ?
N4 Cu3 O4 79.24(15) . . ?
O1 Cu3 O4 72.63(13) . . ?
N11 Cu3 O4 92.41(15) . . ?
N5 Cu3 O8 86.95(17) . 2 ?
N4 Cu3 O8 80.18(17) . 2 ?
O1 Cu3 O8 109.28(15) . 2 ?
N11 Cu3 O8 87.01(17) . 2 ?
O4 Cu3 O8 159.29(13) . 2 ?
N5 Cu3 Cu2 121.02(15) . . ?
N4 Cu3 Cu2 61.64(15) . . ?
O1 Cu3 Cu2 36.80(10) . . ?
N11 Cu3 Cu2 133.80(14) . . ?
O4 Cu3 Cu2 46.84(8) . . ?
O8 Cu3 Cu2 122.79(11) 2 . ?
N5 Cu3 Cu1 59.29(15) . . ?
N4 Cu3 Cu1 121.62(15) . . ?
O1 Cu3 Cu1 34.37(10) . . ?
N11 Cu3 Cu1 135.64(14) . . ?
O4 Cu3 Cu1 72.84(8) . . ?
O8 Cu3 Cu1 120.91(11) 2 . ?
Cu2 Cu3 Cu1 61.76(2) . . ?
N18 Cu4 N13 176.3(2) . . ?
N18 Cu4 O2 88.53(17) . . ?
N13 Cu4 O2 87.75(17) . . ?
N18 Cu4 N19 91.0(2) . . ?
N13 Cu4 N19 92.7(2) . . ?
O2 Cu4 N19 176.08(17) . . ?
N18 Cu4 O5 89.95(16) . . ?
N13 Cu4 O5 90.35(16) . . ?
O2 Cu4 O5 95.10(13) . . ?
N19 Cu4 O5 88.79(16) . . ?
N18 Cu4 O11 90.51(17) . 7_465 ?
N13 Cu4 O11 89.68(17) . 7_465 ?
O2 Cu4 O11 92.46(14) . 7_465 ?
N19 Cu4 O11 83.65(18) . 7_465 ?
O5 Cu4 O11 172.44(14) . 7_465 ?
N18 Cu4 Cu5 115.43(14) . . ?
N13 Cu4 Cu5 61.15(14) . . ?
O2 Cu4 Cu5 35.06(9) . . ?
N19 Cu4 Cu5 147.63(14) . . ?
O5 Cu4 Cu5 73.69(9) . . ?
O11 Cu4 Cu5 112.81(11) 7_465 . ?
N18 Cu4 Cu6 58.73(14) . . ?
N13 Cu4 Cu6 117.65(14) . . ?
O2 Cu4 Cu6 32.60(9) . . ?
N19 Cu4 Cu6 148.25(15) . . ?
O5 Cu4 Cu6 82.39(9) . . ?
O11 Cu4 Cu6 104.26(11) 7_465 . ?
Cu5 Cu4 Cu6 57.38(2) . . ?
N14 Cu5 N15 165.09(19) . . ?
N14 Cu5 O2 89.20(17) . . ?
N15 Cu5 O2 88.64(17) . . ?
N14 Cu5 N21 90.4(2) . . ?
N15 Cu5 N21 94.8(2) . . ?
O2 Cu5 N21 167.96(16) . . ?
N14 Cu5 O6 111.14(16) . . ?
N15 Cu5 O6 82.56(15) . . ?
O2 Cu5 O6 75.60(12) . . ?
N21 Cu5 O6 93.36(15) . . ?
N14 Cu5 Cu6 122.01(15) . . ?
N15 Cu5 Cu6 61.55(13) . . ?
O2 Cu5 Cu6 36.89(9) . . ?
N21 Cu5 Cu6 137.06(14) . . ?
O6 Cu5 Cu6 51.05(8) . . ?
N14 Cu5 Cu4 59.44(14) . . ?
N15 Cu5 Cu4 122.31(14) . . ?
O2 Cu5 Cu4 35.08(10) . . ?
N21 Cu5 Cu4 137.43(14) . . ?
O6 Cu5 Cu4 73.64(8) . . ?
Cu6 Cu5 Cu4 62.59(2) . . ?
N17 Cu6 N16 170.76(19) . . ?
N17 Cu6 O2 88.70(17) . . ?
N16 Cu6 O2 88.77(17) . . ?
N17 Cu6 N23 91.5(2) . . ?
N16 Cu6 N23 93.4(2) . . ?
O2 Cu6 N23 164.02(17) . . ?
N17 Cu6 O6 102.74(16) . . ?
N16 Cu6 O6 85.22(16) . . ?
O2 Cu6 O6 75.51(12) . . ?
N23 Cu6 O6 88.88(16) . . ?
N17 Cu6 O10 84.39(17) . . ?
N16 Cu6 O10 87.69(17) . . ?
O2 Cu6 O10 105.06(14) . . ?
N23 Cu6 O10 90.85(17) . . ?
O6 Cu6 O10 172.88(14) . . ?
N17 Cu6 Cu5 118.70(14) . . ?
N16 Cu6 Cu5 62.82(14) . . ?
O2 Cu6 Cu5 37.15(9) . . ?
N23 Cu6 Cu5 132.10(14) . . ?
O6 Cu6 Cu5 50.71(8) . . ?
O10 Cu6 Cu5 125.89(10) . . ?
N17 Cu6 Cu4 59.14(14) . . ?
N16 Cu6 Cu4 120.30(14) . . ?
O2 Cu6 Cu4 32.84(10) . . ?
N23 Cu6 Cu4 138.42(14) . . ?
O6 Cu6 Cu4 72.00(8) . . ?
O10 Cu6 Cu4 112.44(11) . . ?
Cu5 Cu6 Cu4 60.02(2) . . ?
O5 S1 O3 112.4(2) . . ?
O5 S1 O6 110.7(2) . . ?
O3 S1 O6 108.7(2) . . ?
O5 S1 O4 108.3(2) . . ?
O3 S1 O4 109.5(2) . . ?
O6 S1 O4 107.1(2) . . ?
Cu2 O1 Cu3 106.22(16) . . ?
Cu2 O1 Cu1 113.24(17) . . ?
Cu3 O1 Cu1 111.40(16) . . ?
Cu2 O1 H1O 108.6 . . ?
Cu3 O1 H1O 108.6 . . ?
Cu1 O1 H1O 108.6 . . ?
Cu6 O2 Cu5 105.96(15) . . ?
Cu6 O2 Cu4 114.56(16) . . ?
Cu5 O2 Cu4 109.85(16) . . ?
Cu6 O2 H2O 108.8 . . ?
Cu5 O2 H2O 108.8 . . ?
Cu4 O2 H2O 108.8 . . ?
S1 O3 Cu1 127.0(2) . . ?
S1 O4 Cu2 124.6(2) . . ?
S1 O4 Cu3 117.2(2) . . ?
Cu2 O4 Cu3 79.57(10) . . ?
S1 O5 Cu4 126.2(2) . . ?
S1 O6 Cu5 118.6(2) . . ?
S1 O6 Cu6 124.9(2) . . ?
Cu5 O6 Cu6 78.24(10) . . ?
C1 N1 N2 107.3(5) . . ?
C1 N1 Cu1 132.3(5) . . ?
N2 N1 Cu1 120.3(4) . . ?
C3 N2 N1 106.6(5) . . ?
C3 N2 Cu2 132.8(5) . . ?
N1 N2 Cu2 120.5(4) . . ?
C4 N3 N4 108.3(6) . . ?
C4 N3 Cu2 134.2(5) . . ?
N4 N3 Cu2 117.4(4) . . ?
C6 N4 N3 108.6(5) . . ?
C6 N4 Cu3 133.0(5) . . ?
N3 N4 Cu3 118.3(4) . . ?
C7 N5 N6 108.4(5) . . ?
C7 N5 Cu3 129.8(4) . . ?
N6 N5 Cu3 120.5(4) . . ?
C9 N6 N5 106.8(5) . . ?
C9 N6 Cu1 134.2(4) . . ?
N5 N6 Cu1 119.0(4) . . ?
C10 N7 N8 105.4(5) . . ?
C10 N7 Cu1 129.8(5) . . ?
N8 N7 Cu1 124.7(4) . . ?
C12 N8 N7 111.9(6) . . ?
C12 N8 H8N 124.1 . . ?
N7 N8 H8N 124.1 . . ?
C13 N9 N10 105.0(5) . . ?
C13 N9 Cu2 136.0(4) . . ?
N10 N9 Cu2 117.7(4) . . ?
C15 N10 N9 110.2(5) . . ?
C15 N10 H10N 124.9 . . ?
N9 N10 H10N 124.9 . . ?
C16 N11 N12 104.5(5) . . ?
C16 N11 Cu3 132.7(4) . . ?
N12 N11 Cu3 122.7(4) . . ?
C18 N12 N11 111.6(5) . . ?
C18 N12 H12N 124.2 . . ?
N11 N12 H12N 124.2 . . ?
C19 N13 N14 107.3(5) . . ?
C19 N13 Cu4 136.5(4) . . ?
N14 N13 Cu4 116.0(3) . . ?
C21 N14 N13 107.9(5) . . ?
C21 N14 Cu5 129.3(4) . . ?
N13 N14 Cu5 120.2(4) . . ?
C22 N15 N16 108.0(5) . . ?
C22 N15 Cu5 134.0(4) . . ?
N16 N15 Cu5 117.9(3) . . ?
C24 N16 N15 106.8(5) . . ?
C24 N16 Cu6 135.7(4) . . ?
N15 N16 Cu6 117.4(3) . . ?
C25 N17 N18 107.8(5) . . ?
C25 N17 Cu6 130.7(4) . . ?
N18 N17 Cu6 121.4(4) . . ?
C27 N18 N17 107.5(5) . . ?
C27 N18 Cu4 131.9(4) . . ?
N17 N18 Cu4 120.6(4) . . ?
N20 N19 C28 106.9(5) . . ?
N20 N19 Cu4 123.5(4) . . ?
C28 N19 Cu4 128.2(5) . . ?
C30 N20 N19 112.4(7) . . ?
C30 N20 H20N 123.8 . . ?
N19 N20 H20N 123.8 . . ?
C31 N21 N22 105.8(5) . . ?
C31 N21 Cu5 129.5(4) . . ?
N22 N21 Cu5 124.3(4) . . ?
C33 N22 N21 110.3(5) . . ?
C33 N22 H22N 124.9 . . ?
N21 N22 H22N 124.9 . . ?
C34 N23 N24 104.5(5) . . ?
C34 N23 Cu6 134.8(4) . . ?
N24 N23 Cu6 120.7(4) . . ?
C36 N24 N23 112.1(5) . . ?
C36 N24 H24N 123.9 . . ?
N23 N24 H24N 123.9 . . ?
N1 C1 C2 111.0(7) . . ?
N1 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C3 C2 C1 103.3(7) . . ?
C3 C2 H2 128.4 . . ?
C1 C2 H2 128.4 . . ?
C2 C3 N2 111.8(6) . . ?
C2 C3 H3 124.1 . . ?
N2 C3 H3 124.1 . . ?
N3 C4 C5 109.7(6) . . ?
N3 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
C4 C5 C6 104.3(6) . . ?
C4 C5 H5 127.8 . . ?
C6 C5 H5 127.8 . . ?
N4 C6 C5 109.0(6) . . ?
N4 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
N5 C7 C8 109.4(6) . . ?
N5 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
C9 C8 C7 104.7(6) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
N6 C9 C8 110.6(6) . . ?
N6 C9 H9 124.7 . . ?
C8 C9 H9 124.7 . . ?
N7 C10 C11 109.8(6) . . ?
N7 C10 H10 125.1 . . ?
C11 C10 H10 125.1 . . ?
C12 C11 C10 105.0(6) . . ?
C12 C11 H11 127.5 . . ?
C10 C11 H11 127.5 . . ?
N8 C12 C11 107.9(7) . . ?
N8 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
N9 C13 C14 111.2(6) . . ?
N9 C13 H13 124.4 . . ?
C14 C13 H13 124.4 . . ?
C15 C14 C13 104.8(6) . . ?
C15 C14 H14 127.6 . . ?
C13 C14 H14 127.6 . . ?
N10 C15 C14 108.8(6) . . ?
N10 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
N11 C16 C17 110.8(6) . . ?
N11 C16 H16 124.6 . . ?
C17 C16 H16 124.6 . . ?
C18 C17 C16 104.8(6) . . ?
C18 C17 H17 127.6 . . ?
C16 C17 H17 127.6 . . ?
N12 C18 C17 108.2(6) . . ?
N12 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
N13 C19 C20 111.1(6) . . ?
N13 C19 H19 124.5 . . ?
C20 C19 H19 124.5 . . ?
C19 C20 C21 104.7(6) . . ?
C19 C20 H20 127.6 . . ?
C21 C20 H20 127.6 . . ?
N14 C21 C20 108.9(6) . . ?
N14 C21 H21 125.5 . . ?
C20 C21 H21 125.5 . . ?
N15 C22 C23 109.6(6) . . ?
N15 C22 H22 125.2 . . ?
C23 C22 H22 125.2 . . ?
C24 C23 C22 104.4(5) . . ?
C24 C23 H23 127.8 . . ?
C22 C23 H23 127.8 . . ?
N16 C24 C23 111.1(6) . . ?
N16 C24 H24 124.5 . . ?
C23 C24 H24 124.5 . . ?
N17 C25 C26 109.8(6) . . ?
N17 C25 H25 125.1 . . ?
C26 C25 H25 125.1 . . ?
C25 C26 C27 104.6(6) . . ?
C25 C26 H26 127.7 . . ?
C27 C26 H26 127.7 . . ?
N18 C27 C26 110.3(6) . . ?
N18 C27 H27 124.8 . . ?
C26 C27 H27 124.8 . . ?
N19 C28 C29 106.3(6) . . ?
N19 C28 H28 126.9 . . ?
C29 C28 H28 126.9 . . ?
C30 C29 C28 107.1(7) . . ?
C30 C29 H29 126.4 . . ?
C28 C29 H29 126.4 . . ?
N20 C30 C29 107.4(7) . . ?
N20 C30 H30 126.3 . . ?
C29 C30 H30 126.3 . . ?
N21 C31 C32 111.1(6) . . ?
N21 C31 H31 124.5 . . ?
C32 C31 H31 124.5 . . ?
C33 C32 C31 104.7(6) . . ?
C33 C32 H32 127.6 . . ?
C31 C32 H32 127.6 . . ?
N22 C33 C32 108.1(6) . . ?
N22 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
N23 C34 C35 111.5(6) . . ?
N23 C34 H34 124.3 . . ?
C35 C34 H34 124.3 . . ?
C34 C35 C36 105.0(6) . . ?
C34 C35 H35 127.5 . . ?
C36 C35 H35 127.5 . . ?
N24 C36 C35 106.9(6) . . ?
N24 C36 H36 126.6 . . ?
C35 C36 H36 126.6 . . ?
O7 N25 O8 121.0(6) . . ?
O7 N25 O9 118.2(6) . . ?
O8 N25 O9 120.8(6) . . ?
N25 O9 Cu1 139.1(4) . . ?
O12 N26 O10 121.3(7) . . ?
O12 N26 O11 118.9(6) . . ?
O10 N26 O11 119.9(6) . . ?
N26 O10 Cu6 126.3(4) . . ?
H2WA O2W H2WB 124.7 . . ?
O13 C37 H37A 109.5 . . ?
O13 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O13 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 O13 H13O 109.5 . . ?
N27 C38 C39 174(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O1W 0.85 1.98 2.771(3) 154.5 .
O2 H2O O2W 0.85 1.91 2.740(5) 165.2 .
N8 H8N O9 0.86 2.34 2.970(7) 130.5 .
N8 H8N O7 0.86 2.32 3.096(8) 150.9 .
N10 H10N O5 0.86 2.07 2.878(6) 156.1 .
N12 H12N O6 0.86 2.00 2.856(6) 177.0 .
N20 H20N O11 0.86 2.30 2.924(7) 129.3 7_465
N20 H20N O12 0.86 2.52 3.330(8) 157.7 7_465
N22 H22N O4 0.86 2.07 2.917(6) 168.7 .
N24 H24N O3 0.86 2.09 2.932(6) 166.3 .
N24 H24N O6 0.86 2.53 3.058(6) 120.6 .
O1W H1W O9 0.85 1.96 2.773(6) 158.3 .
O2W H2WA O10 0.85 2.11 2.962(7) 179.1 7_465
O2W H2WB O11 0.85 1.93 2.782(6) 179.3 .
O13 H13O O2W 0.85 2.01 2.809(6) 156.0 .

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.103


