# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Wuping Liao'
_publ_contact_author_email       WPLIAO@CIAC.JL.CN

_publ_section_title              
;
1,2,3,4-Alternate double cone conformational extreme
in the supramolecular assemblies of p-sulfonatocalix[8]arene
;
loop_
_publ_author_name
'Wuping Liao'
'Yanfeng Bi'
'Ya-Bing Liu'
'Zhong-Min Su'
'Xiao-Fei Wang'
;
Meiyan Wang
;
'Zhi-Jian Wu'
'Hong-Jie Zhang'

# Attachment 'calix8-cif-090421.CIF'

data_1a
_database_code_depnum_ccdc_archive 'CCDC 711616'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
'((Cu(C12H8N2)2)(Cu(C12H8N2)2(H20)))2 (C56H40O32S8) (H2O)2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C152 H112 Cu4 N16 O36 S8'
_chemical_formula_sum            'C152 H112 Cu4 N16 O36 S8'
_chemical_formula_weight         3249.22

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.4163(8)
_cell_length_b                   16.0040(8)
_cell_length_c                   16.1065(8)
_cell_angle_alpha                71.7660(10)
_cell_angle_beta                 67.9300(10)
_cell_angle_gamma                68.0950(10)
_cell_volume                     3347.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6448
_cell_measurement_theta_min      2.3191
_cell_measurement_theta_max      24.5445

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8628
_exptl_absorpt_correction_T_max  0.9128
_exptl_absorpt_process_details   
; SADABS, Sheldrick, 1996
;

_exptl_special_details           
;
?
;

_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 ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32181
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11724
_reflns_number_gt                7927
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (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.
All the non-hydrogen atoms were refined anisotropically.
The oxygen atoms of one sulfonate group (O5-O7) were refined with
disordered positions and the same displacement parameters.
The high U(eq) value of O15 as compared to neighbors might be due to
the fact that O15 belongs to a terminal sulfonate group.
;

_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)+(0.0760P)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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11724
_refine_ls_number_parameters     971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.83993(4) 0.17429(3) 0.11505(3) 0.04187(14) Uani 1 1 d . . .
Cu2 Cu 0.27840(3) 0.26945(3) 0.07725(3) 0.04058(14) Uani 1 1 d . . .
S1 S 0.62400(8) 0.16111(8) 0.20852(7) 0.0494(3) Uani 1 1 d . . .
S2 S 0.45924(8) 0.66778(6) 0.28340(7) 0.0440(3) Uani 1 1 d . . .
S3 S 0.05459(8) 0.54030(7) 0.24712(6) 0.0445(3) Uani 1 1 d . . .
S4 S 0.16201(8) 0.08708(7) 0.25485(8) 0.0500(3) Uani 1 1 d . . .
N1 N 0.8474(2) 0.1625(2) 0.2392(2) 0.0373(7) Uani 1 1 d . A .
N2 N 0.8642(2) 0.3029(2) 0.0966(2) 0.0444(8) Uani 1 1 d . A .
N3 N 0.9848(2) 0.1069(2) 0.05894(19) 0.0361(7) Uani 1 1 d . A .
N4 N 0.8361(2) 0.1854(2) -0.0106(2) 0.0388(7) Uani 1 1 d . A .
N5 N 0.2450(2) 0.2497(2) -0.0226(2) 0.0422(8) Uani 1 1 d . . .
N6 N 0.4087(2) 0.1829(2) 0.0230(2) 0.0408(8) Uani 1 1 d . . .
N7 N 0.3200(2) 0.3960(2) -0.0039(2) 0.0449(8) Uani 1 1 d . . .
N8 N 0.3154(2) 0.3018(2) 0.1677(2) 0.0410(8) Uani 1 1 d . . .
C1 C 0.6030(2) 0.0746(2) 0.4750(2) 0.0296(8) Uani 1 1 d . A .
C2 C 0.6123(2) 0.0791(2) 0.3856(2) 0.0326(8) Uani 1 1 d . . .
H2A H 0.6235 0.0257 0.3667 0.039 Uiso 1 1 calc R A .
C3 C 0.6051(3) 0.1615(2) 0.3232(2) 0.0343(8) Uani 1 1 d . A .
C4 C 0.5852(3) 0.2421(2) 0.3516(2) 0.0383(9) Uani 1 1 d . . .
H4A H 0.5789 0.2977 0.3097 0.046 Uiso 1 1 calc R A .
C5 C 0.5747(3) 0.2408(2) 0.4411(2) 0.0337(8) Uani 1 1 d . A .
C6 C 0.5563(3) 0.3286(2) 0.4715(3) 0.0504(11) Uani 1 1 d . . .
H6A H 0.5391 0.3154 0.5377 0.060 Uiso 1 1 calc R A .
H6B H 0.6173 0.3443 0.4482 0.060 Uiso 1 1 calc R . .
C7 C 0.4786(3) 0.4119(2) 0.4430(2) 0.0362(9) Uani 1 1 d . A .
C8 C 0.5024(3) 0.4893(2) 0.3822(2) 0.0371(9) Uani 1 1 d . . .
H8A H 0.5677 0.4882 0.3556 0.045 Uiso 1 1 calc R A .
C9 C 0.4296(3) 0.5684(2) 0.3606(2) 0.0353(9) Uani 1 1 d . A .
C10 C 0.3330(3) 0.5698(2) 0.4017(3) 0.0388(9) Uani 1 1 d . . .
H10A H 0.2846 0.6229 0.3874 0.047 Uiso 1 1 calc R A .
C11 C 0.3056(3) 0.4958(2) 0.4630(3) 0.0397(9) Uani 1 1 d . A .
C12 C 0.1988(3) 0.5020(3) 0.5095(3) 0.0459(10) Uani 1 1 d . . .
H12A H 0.1622 0.5662 0.5091 0.055 Uiso 1 1 calc R A .
H12B H 0.1912 0.4707 0.5729 0.055 Uiso 1 1 calc R . .
C13 C 0.1528(3) 0.4618(3) 0.4677(2) 0.0374(9) Uani 1 1 d . A .
C14 C 0.1322(3) 0.5090(2) 0.3865(3) 0.0398(9) Uani 1 1 d . . .
H14A H 0.1484 0.5636 0.3569 0.048 Uiso 1 1 calc R A .
C15 C 0.0873(3) 0.4760(2) 0.3486(2) 0.0372(9) Uani 1 1 d . A .
C16 C 0.0637(3) 0.3946(2) 0.3919(2) 0.0335(8) Uani 1 1 d . . .
H16A H 0.0344 0.3723 0.3658 0.040 Uiso 1 1 calc R A .
C17 C 0.0832(2) 0.3456(2) 0.4740(2) 0.0324(8) Uani 1 1 d . A .
C18 C 0.0553(3) 0.2575(2) 0.5212(2) 0.0360(9) Uani 1 1 d . . .
H18A H -0.0097 0.2659 0.5193 0.043 Uiso 1 1 calc R A .
H18B H 0.0536 0.2430 0.5848 0.043 Uiso 1 1 calc R . .
C19 C 0.1279(2) 0.1778(2) 0.4754(2) 0.0316(8) Uani 1 1 d . A .
C20 C 0.1096(3) 0.1598(2) 0.4061(2) 0.0367(9) Uani 1 1 d . . .
H20 H 0.0503 0.1915 0.3933 0.044 Uiso 1 1 calc R A .
C21 C 0.1779(3) 0.0955(2) 0.3556(2) 0.0355(8) Uani 1 1 d . A .
C22 C 0.2657(3) 0.0472(2) 0.3751(2) 0.0350(8) Uani 1 1 d . . .
H22 H 0.3109 0.0031 0.3415 0.042 Uiso 1 1 calc R A .
C23 C 0.2878(3) 0.0631(2) 0.4431(2) 0.0313(8) Uani 1 1 d . . .
C24 C 0.6116(2) -0.0163(2) 0.5428(2) 0.0331(8) Uani 1 1 d . . .
H24A H 0.5952 -0.0575 0.5217 0.040 Uiso 1 1 calc R A .
H24B H 0.5639 -0.0060 0.6012 0.040 Uiso 1 1 calc R . .
C25 C 0.5856(2) 0.1560(2) 0.5026(2) 0.0302(8) Uani 1 1 d . . .
C26 C 0.3801(3) 0.4159(2) 0.4826(3) 0.0424(10) Uani 1 1 d . . .
C27 C 0.1288(2) 0.3798(2) 0.5105(2) 0.0330(8) Uani 1 1 d . . .
C28 C 0.2176(3) 0.1293(2) 0.4935(2) 0.0333(8) Uani 1 1 d . . .
C29 C 0.8429(3) 0.0918(3) 0.3086(3) 0.0459(10) Uani 1 1 d . . .
H29A H 0.8401 0.0386 0.2992 0.055 Uiso 1 1 calc R A .
C30 C 0.8423(3) 0.0924(3) 0.3952(3) 0.0490(10) Uani 1 1 d . A .
H30A H 0.8401 0.0404 0.4417 0.059 Uiso 1 1 calc R . .
C31 C 0.8449(3) 0.1695(3) 0.4106(3) 0.0478(10) Uani 1 1 d . . .
H31A H 0.8424 0.1718 0.4685 0.057 Uiso 1 1 calc R A .
C32 C 0.8575(3) 0.3292(3) 0.3479(3) 0.0560(12) Uani 1 1 d . . .
H32A H 0.8515 0.3363 0.4052 0.067 Uiso 1 1 calc R A .
C33 C 0.8717(3) 0.3974(3) 0.2755(3) 0.0597(12) Uani 1 1 d . A .
H33A H 0.8779 0.4501 0.2830 0.072 Uiso 1 1 calc R . .
C34 C 0.8948(3) 0.4591(3) 0.1083(3) 0.0607(12) Uani 1 1 d . . .
H34A H 0.9049 0.5117 0.1114 0.073 Uiso 1 1 calc R . .
C35 C 0.8965(3) 0.4477(3) 0.0271(3) 0.0604(13) Uani 1 1 d . A .
H35A H 0.9093 0.4919 -0.0258 0.073 Uiso 1 1 calc R . .
C36 C 0.8791(3) 0.3697(3) 0.0240(3) 0.0553(12) Uani 1 1 d . . .
H36A H 0.8778 0.3641 -0.0312 0.066 Uiso 1 1 calc R A .
C37 C 0.8650(3) 0.3132(2) 0.1772(2) 0.0356(8) Uani 1 1 d . . .
C38 C 0.8777(3) 0.3911(3) 0.1868(3) 0.0445(10) Uani 1 1 d . A .
C39 C 0.8514(3) 0.2459(3) 0.3391(2) 0.0402(9) Uani 1 1 d . A .
C40 C 0.8534(2) 0.2390(2) 0.2536(2) 0.0323(8) Uani 1 1 d . A .
C41 C 1.0598(3) 0.0690(3) 0.0947(3) 0.0431(9) Uani 1 1 d . . .
H41A H 1.0471 0.0652 0.1568 0.052 Uiso 1 1 calc R A .
C42 C 1.1547(3) 0.0353(3) 0.0436(3) 0.0471(10) Uani 1 1 d . A .
H42A H 1.2045 0.0100 0.0713 0.057 Uiso 1 1 calc R . .
C43 C 1.1764(3) 0.0387(3) -0.0477(3) 0.0450(10) Uani 1 1 d . . .
H43A H 1.2403 0.0151 -0.0823 0.054 Uiso 1 1 calc R A .
C44 C 1.1138(3) 0.0872(3) -0.1840(3) 0.0479(10) Uani 1 1 d . . .
H44A H 1.1762 0.0656 -0.2224 0.057 Uiso 1 1 calc R A .
C45 C 1.0370(3) 0.1262(3) -0.2183(3) 0.0473(10) Uani 1 1 d . A .
H45A H 1.0479 0.1317 -0.2804 0.057 Uiso 1 1 calc R . .
C46 C 0.8567(3) 0.1978(3) -0.1933(3) 0.0513(11) Uani 1 1 d . . .
H46A H 0.8626 0.2035 -0.2543 0.062 Uiso 1 1 calc R . .
C47 C 0.7671(3) 0.2272(3) -0.1335(3) 0.0519(11) Uani 1 1 d . A .
H47A H 0.7115 0.2517 -0.1531 0.062 Uiso 1 1 calc R . .
C48 C 0.7592(3) 0.2204(3) -0.0423(3) 0.0465(10) Uani 1 1 d . . .
H48A H 0.6977 0.2412 -0.0024 0.056 Uiso 1 1 calc R A .
C49 C 0.9255(3) 0.1541(2) -0.0698(2) 0.0373(9) Uani 1 1 d . . .
C50 C 0.9400(3) 0.1591(2) -0.1625(3) 0.0416(9) Uani 1 1 d . A .
C51 C 1.1002(3) 0.0787(2) -0.0881(3) 0.0386(9) Uani 1 1 d . A .
C52 C 1.0060(3) 0.1120(2) -0.0321(2) 0.0329(8) Uani 1 1 d . A .
C53 C 0.1620(3) 0.2864(3) -0.0450(3) 0.0553(11) Uani 1 1 d . . .
H53 H 0.1067 0.3175 -0.0047 0.066 Uiso 1 1 calc R . .
C54 C 0.1542(4) 0.2803(3) -0.1254(4) 0.0651(13) Uani 1 1 d . . .
H54 H 0.0953 0.3088 -0.1395 0.078 Uiso 1 1 calc R . .
C55 C 0.2329(4) 0.2326(3) -0.1836(3) 0.0634(13) Uani 1 1 d . . .
H55 H 0.2284 0.2290 -0.2384 0.076 Uiso 1 1 calc R . .
C57 C 0.4082(4) 0.1325(4) -0.2148(3) 0.0678(14) Uani 1 1 d . . .
H57 H 0.4078 0.1220 -0.2683 0.081 Uiso 1 1 calc R . .
C58 C 0.4901(4) 0.0951(3) -0.1887(3) 0.0644(13) Uani 1 1 d . . .
H58 H 0.5449 0.0582 -0.2242 0.077 Uiso 1 1 calc R . .
C60 C 0.5797(3) 0.0760(3) -0.0796(4) 0.0694(14) Uani 1 1 d . . .
H60 H 0.6375 0.0400 -0.1130 0.083 Uiso 1 1 calc R . .
C61 C 0.5758(3) 0.0959(3) -0.0023(4) 0.0697(14) Uani 1 1 d . . .
H61 H 0.6313 0.0736 0.0174 0.084 Uiso 1 1 calc R . .
C62 C 0.4895(3) 0.1494(3) 0.0480(3) 0.0550(11) Uani 1 1 d . . .
H62 H 0.4887 0.1620 0.1010 0.066 Uiso 1 1 calc R . .
C63 C 0.4118(3) 0.1632(2) -0.0544(3) 0.0392(9) Uani 1 1 d . . .
C59 C 0.4957(3) 0.1101(3) -0.1090(3) 0.0505(11) Uani 1 1 d . . .
C56 C 0.3214(3) 0.1884(3) -0.1614(3) 0.0495(11) Uani 1 1 d . . .
C64 C 0.3242(3) 0.2008(2) -0.0803(3) 0.0386(9) Uani 1 1 d . . .
C65 C 0.3321(3) 0.4373(3) -0.0905(3) 0.0548(11) Uani 1 1 d . . .
H65 H 0.3216 0.4111 -0.1286 0.066 Uiso 1 1 calc R . .
C66 C 0.3596(3) 0.5179(3) -0.1282(3) 0.0679(14) Uani 1 1 d . . .
H66 H 0.3670 0.5446 -0.1898 0.082 Uiso 1 1 calc R . .
C67 C 0.3757(3) 0.5570(3) -0.0733(4) 0.0685(14) Uani 1 1 d . . .
H67 H 0.3931 0.6114 -0.0970 0.082 Uiso 1 1 calc R . .
C69 C 0.3849(3) 0.5490(3) 0.0805(4) 0.0664(14) Uani 1 1 d . . .
H69 H 0.4017 0.6036 0.0605 0.080 Uiso 1 1 calc R . .
C70 C 0.3788(3) 0.5030(3) 0.1666(4) 0.0617(13) Uani 1 1 d . . .
H70 H 0.3901 0.5272 0.2058 0.074 Uiso 1 1 calc R . .
C72 C 0.3560(3) 0.3647(3) 0.2869(3) 0.0574(12) Uani 1 1 d . . .
H72 H 0.3693 0.3855 0.3275 0.069 Uiso 1 1 calc R . .
C73 C 0.3373(3) 0.2829(4) 0.3126(3) 0.0597(12) Uani 1 1 d . . .
H73 H 0.3380 0.2468 0.3703 0.072 Uiso 1 1 calc R . .
C74 C 0.3170(3) 0.2537(3) 0.2509(3) 0.0525(11) Uani 1 1 d . . .
H74 H 0.3039 0.1974 0.2691 0.063 Uiso 1 1 calc R . .
C75 C 0.3360(3) 0.3842(2) 0.1408(3) 0.0381(9) Uani 1 1 d . . .
C71 C 0.3556(3) 0.4185(3) 0.1999(3) 0.0476(10) Uani 1 1 d . . .
C68 C 0.3657(3) 0.5150(3) 0.0185(3) 0.0523(11) Uani 1 1 d . . .
C76 C 0.3390(3) 0.4338(2) 0.0499(3) 0.0404(9) Uani 1 1 d . . .
O1 O 0.57880(19) 0.14544(16) 0.59144(16) 0.0433(7) Uani 1 1 d . A .
H1A H 0.5881 0.1898 0.5982 0.065 Uiso 1 1 calc R . .
O2 O 0.3591(2) 0.33910(18) 0.5422(2) 0.0707(9) Uani 1 1 d . A .
H2B H 0.3021 0.3426 0.5505 0.106 Uiso 1 1 calc R . .
O3 O 0.15317(19) 0.32790(17) 0.58963(17) 0.0468(7) Uani 1 1 d . A .
H3A H 0.1213 0.3560 0.6314 0.070 Uiso 1 1 calc R . .
O4 O 0.24239(19) 0.14522(17) 0.55946(17) 0.0464(7) Uani 1 1 d . A .
H4 H 0.1972 0.1849 0.5847 0.070 Uiso 1 1 calc R . .
O5 O 0.7047(5) 0.2249(5) 0.1558(5) 0.0494(6) Uani 0.377(3) 1 d P A 1
O6 O 0.5437(6) 0.2269(6) 0.1773(5) 0.0494(6) Uani 0.377(3) 1 d P A 1
O7 O 0.6703(6) 0.0804(5) 0.1878(5) 0.0494(6) Uani 0.377(3) 1 d P A 1
O5' O 0.7267(3) 0.1141(3) 0.1730(3) 0.0494(6) Uani 0.623(3) 1 d P A 2
O6' O 0.5857(4) 0.2474(3) 0.1636(3) 0.0494(6) Uani 0.623(3) 1 d P A 2
O7' O 0.5728(3) 0.0904(3) 0.2138(3) 0.0494(6) Uani 0.623(3) 1 d P A 2
O8 O 0.5596(2) 0.6545(2) 0.2739(2) 0.0718(9) Uani 1 1 d . . .
O9 O 0.3927(2) 0.74470(17) 0.32839(19) 0.0543(8) Uani 1 1 d . . .
O10 O 0.4414(3) 0.67327(19) 0.20043(19) 0.0666(9) Uani 1 1 d . . .
O11 O 0.1084(3) 0.6048(3) 0.2027(2) 0.0928(12) Uani 1 1 d . . .
O12 O -0.0507(2) 0.5818(2) 0.27859(19) 0.0718(10) Uani 1 1 d . . .
O13 O 0.0730(3) 0.47480(19) 0.19360(19) 0.0682(9) Uani 1 1 d . . .
O14 O 0.1488(3) 0.0004(2) 0.2688(3) 0.0973(14) Uani 1 1 d . . .
O15 O 0.2516(2) 0.0993(2) 0.1821(2) 0.0762(10) Uani 1 1 d . . .
O16 O 0.07718(19) 0.16287(18) 0.24025(18) 0.0476(7) Uani 1 1 d . . .
O17 O 0.13538(19) 0.31387(18) 0.14218(18) 0.0512(7) Uani 1 1 d . . .
O1W O 0.1833(3) 0.8144(2) 0.3796(2) 0.0780(10) Uani 1 1 d . . .
H17B H 0.0954 0.2736 0.1897 0.094 Uiso 1 1 d R . .
H17A H 0.1054 0.3576 0.1753 0.094 Uiso 1 1 d R . .
H1WB H 0.2446 0.7977 0.3522 0.094 Uiso 1 1 d R . .
H1WA H 0.1829 0.8671 0.3453 0.094 Uiso 1 1 d 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 O5 1.864(7) . ?
Cu1 N1 1.993(3) . ?
Cu1 N4 1.997(3) . ?
Cu1 N3 2.065(3) . ?
Cu1 O5' 2.077(5) . ?
Cu1 N2 2.139(3) . ?
Cu2 N5 2.003(3) . ?
Cu2 O17 2.006(3) . ?
Cu2 N8 2.008(3) . ?
Cu2 N6 2.020(3) . ?
Cu2 N7 2.214(3) . ?
S1 O7 1.301(7) . ?
S1 O6' 1.366(5) . ?
S1 O6 1.434(8) . ?
S1 O5' 1.449(5) . ?
S1 O7' 1.571(4) . ?
S1 O5 1.710(7) . ?
S1 C3 1.761(3) . ?
S2 O10 1.433(3) . ?
S2 O8 1.435(3) . ?
S2 O9 1.466(3) . ?
S2 C9 1.778(4) . ?
S3 O11 1.413(3) . ?
S3 O13 1.443(3) . ?
S3 O12 1.457(3) . ?
S3 C15 1.778(4) . ?
S4 O14 1.413(3) . ?
S4 O16 1.451(3) . ?
S4 O15 1.470(3) . ?
S4 C21 1.781(4) . ?
N1 C29 1.321(5) . ?
N1 C40 1.356(4) . ?
N2 C36 1.328(5) . ?
N2 C37 1.363(4) . ?
N3 C41 1.340(4) . ?
N3 C52 1.360(4) . ?
N4 C48 1.326(5) . ?
N4 C49 1.362(5) . ?
N5 C53 1.330(5) . ?
N5 C64 1.363(5) . ?
N6 C62 1.321(5) . ?
N6 C63 1.359(4) . ?
N7 C65 1.318(5) . ?
N7 C76 1.362(5) . ?
N8 C74 1.325(5) . ?
N8 C75 1.371(5) . ?
C1 C2 1.375(4) . ?
C1 C25 1.405(4) . ?
C1 C24 1.516(5) . ?
C2 C3 1.380(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.390(5) . ?
C4 C5 1.383(5) . ?
C4 H4A 0.9300 . ?
C5 C25 1.402(5) . ?
C5 C6 1.525(5) . ?
C6 C7 1.503(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.392(5) . ?
C7 C26 1.394(5) . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.378(5) . ?
C10 C11 1.373(5) . ?
C10 H10A 0.9300 . ?
C11 C26 1.407(5) . ?
C11 C12 1.510(5) . ?
C12 C13 1.530(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.377(5) . ?
C13 C27 1.392(5) . ?
C14 C15 1.388(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.382(5) . ?
C16 C17 1.388(5) . ?
C16 H16A 0.9300 . ?
C17 C27 1.391(5) . ?
C17 C18 1.512(5) . ?
C18 C19 1.526(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.381(5) . ?
C19 C28 1.399(5) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(5) . ?
C22 C23 1.379(5) . ?
C22 H22 0.9300 . ?
C23 C28 1.405(5) . ?
C23 C24 1.520(5) 2_656 ?
C24 C23 1.520(5) 2_656 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O1 1.356(4) . ?
C26 O2 1.364(4) . ?
C27 O3 1.386(4) . ?
C28 O4 1.374(4) . ?
C29 C30 1.393(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.350(5) . ?
C30 H30A 0.9300 . ?
C31 C39 1.399(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.338(6) . ?
C32 C39 1.425(5) . ?
C32 H32A 0.9300 . ?
C33 C38 1.431(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.364(6) . ?
C34 C38 1.399(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.391(6) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.393(5) . ?
C37 C40 1.426(5) . ?
C39 C40 1.403(5) . ?
C41 C42 1.377(5) . ?
C41 H41A 0.9300 . ?
C42 C43 1.368(5) . ?
C42 H42A 0.9300 . ?
C43 C51 1.401(5) . ?
C43 H43A 0.9300 . ?
C44 C45 1.350(5) . ?
C44 C51 1.447(5) . ?
C44 H44A 0.9300 . ?
C45 C50 1.421(5) . ?
C45 H45A 0.9300 . ?
C46 C47 1.362(6) . ?
C46 C50 1.405(5) . ?
C46 H46A 0.9300 . ?
C47 C48 1.399(5) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.405(5) . ?
C49 C52 1.432(5) . ?
C51 C52 1.394(5) . ?
C53 C54 1.380(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.356(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.406(6) . ?
C55 H55 0.9300 . ?
C57 C58 1.344(7) . ?
C57 C56 1.432(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.417(6) . ?
C58 H58 0.9300 . ?
C60 C61 1.354(6) . ?
C60 C59 1.403(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.390(6) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C59 1.400(5) . ?
C63 C64 1.421(5) . ?
C56 C64 1.400(5) . ?
C65 C66 1.391(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.364(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.396(6) . ?
C67 H67 0.9300 . ?
C69 C70 1.338(7) . ?
C69 C68 1.435(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.417(6) . ?
C70 H70 0.9300 . ?
C72 C73 1.349(6) . ?
C72 C71 1.397(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.392(6) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C71 1.403(5) . ?
C75 C76 1.423(5) . ?
C68 C76 1.395(5) . ?
O1 H1A 0.8200 . ?
O2 H2B 0.8200 . ?
O3 H3A 0.8200 . ?
O4 H4 0.8200 . ?
O17 H17B 1.0073 . ?
O17 H17A 0.8915 . ?
O1W H1WB 0.8545 . ?
O1W H1WA 0.8508 . ?

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
O5 Cu1 N1 89.5(2) . . ?
O5 Cu1 N4 91.9(2) . . ?
N1 Cu1 N4 178.56(13) . . ?
O5 Cu1 N3 170.8(2) . . ?
N1 Cu1 N3 97.44(12) . . ?
N4 Cu1 N3 81.19(12) . . ?
O5 Cu1 O5' 48.4(2) . . ?
N1 Cu1 O5' 90.03(14) . . ?
N4 Cu1 O5' 91.14(14) . . ?
N3 Cu1 O5' 125.17(15) . . ?
O5 Cu1 N2 91.8(2) . . ?
N1 Cu1 N2 80.55(12) . . ?
N4 Cu1 N2 99.09(12) . . ?
N3 Cu1 N2 95.33(12) . . ?
O5' Cu1 N2 139.36(15) . . ?
N5 Cu2 O17 89.70(12) . . ?
N5 Cu2 N8 173.61(13) . . ?
O17 Cu2 N8 91.87(12) . . ?
N5 Cu2 N6 81.82(12) . . ?
O17 Cu2 N6 159.31(12) . . ?
N8 Cu2 N6 98.65(12) . . ?
N5 Cu2 N7 94.59(12) . . ?
O17 Cu2 N7 104.74(11) . . ?
N8 Cu2 N7 79.01(12) . . ?
N6 Cu2 N7 94.77(12) . . ?
O7 S1 O6' 136.2(4) . . ?
O7 S1 O6 125.6(4) . . ?
O6' S1 O6 31.5(3) . . ?
O7 S1 O5' 46.9(3) . . ?
O6' S1 O5' 119.0(3) . . ?
O6 S1 O5' 140.2(4) . . ?
O7 S1 O7' 55.6(4) . . ?
O6' S1 O7' 112.7(3) . . ?
O6 S1 O7' 83.1(4) . . ?
O5' S1 O7' 102.4(2) . . ?
O7 S1 O5 106.2(4) . . ?
O6' S1 O5 65.8(3) . . ?
O6 S1 O5 97.1(4) . . ?
O5' S1 O5 61.4(3) . . ?
O7' S1 O5 154.1(3) . . ?
O7 S1 C3 113.3(3) . . ?
O6' S1 C3 110.4(2) . . ?
O6 S1 C3 110.3(3) . . ?
O5' S1 C3 106.2(2) . . ?
O7' S1 C3 104.9(2) . . ?
O5 S1 C3 99.3(3) . . ?
O10 S2 O8 114.2(2) . . ?
O10 S2 O9 112.17(18) . . ?
O8 S2 O9 112.17(19) . . ?
O10 S2 C9 106.55(17) . . ?
O8 S2 C9 105.90(18) . . ?
O9 S2 C9 105.01(17) . . ?
O11 S3 O13 114.2(2) . . ?
O11 S3 O12 113.9(2) . . ?
O13 S3 O12 108.1(2) . . ?
O11 S3 C15 108.7(2) . . ?
O13 S3 C15 106.75(17) . . ?
O12 S3 C15 104.54(17) . . ?
O14 S4 O16 112.7(2) . . ?
O14 S4 O15 113.2(2) . . ?
O16 S4 O15 111.15(19) . . ?
O14 S4 C21 108.68(19) . . ?
O16 S4 C21 105.88(16) . . ?
O15 S4 C21 104.69(18) . . ?
C29 N1 C40 117.4(3) . . ?
C29 N1 Cu1 128.0(3) . . ?
C40 N1 Cu1 114.5(2) . . ?
C36 N2 C37 117.7(4) . . ?
C36 N2 Cu1 132.4(3) . . ?
C37 N2 Cu1 109.9(2) . . ?
C41 N3 C52 117.0(3) . . ?
C41 N3 Cu1 130.9(3) . . ?
C52 N3 Cu1 111.6(2) . . ?
C48 N4 C49 117.9(3) . . ?
C48 N4 Cu1 128.3(3) . . ?
C49 N4 Cu1 113.8(2) . . ?
C53 N5 C64 117.9(3) . . ?
C53 N5 Cu2 129.0(3) . . ?
C64 N5 Cu2 112.5(2) . . ?
C62 N6 C63 117.8(3) . . ?
C62 N6 Cu2 130.0(3) . . ?
C63 N6 Cu2 112.1(2) . . ?
C65 N7 C76 117.1(4) . . ?
C65 N7 Cu2 133.2(3) . . ?
C76 N7 Cu2 109.6(2) . . ?
C74 N8 C75 118.1(3) . . ?
C74 N8 Cu2 126.3(3) . . ?
C75 N8 Cu2 115.5(3) . . ?
C2 C1 C25 118.8(3) . . ?
C2 C1 C24 120.7(3) . . ?
C25 C1 C24 120.6(3) . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 S1 118.6(3) . . ?
C4 C3 S1 121.6(3) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C25 118.4(3) . . ?
C4 C5 C6 121.0(3) . . ?
C25 C5 C6 120.5(3) . . ?
C7 C6 C5 117.3(3) . . ?
C7 C6 H6A 108.0 . . ?
C5 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
C8 C7 C26 118.4(3) . . ?
C8 C7 C6 121.1(4) . . ?
C26 C7 C6 120.4(4) . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 S2 119.8(3) . . ?
C8 C9 S2 121.1(3) . . ?
C11 C10 C9 122.5(3) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
C10 C11 C26 117.7(4) . . ?
C10 C11 C12 120.5(3) . . ?
C26 C11 C12 121.7(4) . . ?
C11 C12 C13 116.0(3) . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 C27 118.9(3) . . ?
C14 C13 C12 119.2(3) . . ?
C27 C13 C12 121.9(3) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 S3 119.5(3) . . ?
C14 C15 S3 120.4(3) . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C16 C17 C27 118.2(3) . . ?
C16 C17 C18 120.0(3) . . ?
C27 C17 C18 121.8(3) . . ?
C17 C18 C19 111.2(3) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C28 118.6(3) . . ?
C20 C19 C18 118.6(3) . . ?
C28 C19 C18 122.3(3) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 S4 120.0(3) . . ?
C22 C21 S4 119.4(3) . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C28 117.9(3) . . ?
C22 C23 C24 120.6(3) . 2_656 ?
C28 C23 C24 121.2(3) . 2_656 ?
C1 C24 C23 114.4(3) . 2_656 ?
C1 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 2_656 . ?
C1 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 2_656 . ?
H24A C24 H24B 107.6 . . ?
O1 C25 C5 124.0(3) . . ?
O1 C25 C1 115.1(3) . . ?
C5 C25 C1 120.9(3) . . ?
O2 C26 C7 117.0(3) . . ?
O2 C26 C11 121.4(4) . . ?
C7 C26 C11 121.6(3) . . ?
O3 C27 C17 117.9(3) . . ?
O3 C27 C13 120.4(3) . . ?
C17 C27 C13 121.6(3) . . ?
O4 C28 C19 122.1(3) . . ?
O4 C28 C23 116.7(3) . . ?
C19 C28 C23 121.2(3) . . ?
N1 C29 C30 123.8(4) . . ?
N1 C29 H29A 118.1 . . ?
C30 C29 H29A 118.1 . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 H30A 120.5 . . ?
C29 C30 H30A 120.5 . . ?
C30 C31 C39 119.6(4) . . ?
C30 C31 H31A 120.2 . . ?
C39 C31 H31A 120.2 . . ?
C33 C32 C39 121.3(4) . . ?
C33 C32 H32A 119.3 . . ?
C39 C32 H32A 119.3 . . ?
C32 C33 C38 121.3(4) . . ?
C32 C33 H33A 119.3 . . ?
C38 C33 H33A 119.3 . . ?
C35 C34 C38 119.5(4) . . ?
C35 C34 H34A 120.3 . . ?
C38 C34 H34A 120.3 . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
N2 C36 C35 122.7(4) . . ?
N2 C36 H36A 118.6 . . ?
C35 C36 H36A 118.6 . . ?
N2 C37 C38 123.0(3) . . ?
N2 C37 C40 117.0(3) . . ?
C38 C37 C40 120.0(3) . . ?
C37 C38 C34 117.4(4) . . ?
C37 C38 C33 118.7(4) . . ?
C34 C38 C33 123.9(4) . . ?
C31 C39 C40 117.8(3) . . ?
C31 C39 C32 123.7(4) . . ?
C40 C39 C32 118.5(4) . . ?
N1 C40 C39 122.4(3) . . ?
N1 C40 C37 117.6(3) . . ?
C39 C40 C37 120.0(3) . . ?
N3 C41 C42 122.8(4) . . ?
N3 C41 H41A 118.6 . . ?
C42 C41 H41A 118.6 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C51 118.6(4) . . ?
C42 C43 H43A 120.7 . . ?
C51 C43 H43A 120.7 . . ?
C45 C44 C51 120.7(4) . . ?
C45 C44 H44A 119.6 . . ?
C51 C44 H44A 119.6 . . ?
C44 C45 C50 122.0(4) . . ?
C44 C45 H45A 119.0 . . ?
C50 C45 H45A 119.0 . . ?
C47 C46 C50 119.6(4) . . ?
C47 C46 H46A 120.2 . . ?
C50 C46 H46A 120.2 . . ?
C46 C47 C48 119.8(4) . . ?
C46 C47 H47A 120.1 . . ?
C48 C47 H47A 120.1 . . ?
N4 C48 C47 122.6(4) . . ?
N4 C48 H48A 118.7 . . ?
C47 C48 H48A 118.7 . . ?
N4 C49 C50 123.2(3) . . ?
N4 C49 C52 116.4(3) . . ?
C50 C49 C52 120.3(3) . . ?
C49 C50 C46 116.9(4) . . ?
C49 C50 C45 118.3(3) . . ?
C46 C50 C45 124.8(4) . . ?
C52 C51 C43 117.7(3) . . ?
C52 C51 C44 118.5(3) . . ?
C43 C51 C44 123.8(4) . . ?
N3 C52 C51 123.4(3) . . ?
N3 C52 C49 116.4(3) . . ?
C51 C52 C49 120.2(3) . . ?
N5 C53 C54 122.9(4) . . ?
N5 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.1(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C58 C57 C56 120.9(4) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 122.1(4) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C61 C60 C59 119.4(4) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C62 120.6(4) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
N6 C62 C61 122.1(4) . . ?
N6 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
N6 C63 C59 123.7(4) . . ?
N6 C63 C64 116.6(3) . . ?
C59 C63 C64 119.7(4) . . ?
C63 C59 C60 116.5(4) . . ?
C63 C59 C58 118.4(4) . . ?
C60 C59 C58 125.1(4) . . ?
C64 C56 C55 116.7(4) . . ?
C64 C56 C57 117.8(4) . . ?
C55 C56 C57 125.5(4) . . ?
N5 C64 C56 122.8(4) . . ?
N5 C64 C63 116.3(3) . . ?
C56 C64 C63 120.9(4) . . ?
N7 C65 C66 123.8(4) . . ?
N7 C65 H65 118.1 . . ?
C66 C65 H65 118.1 . . ?
C67 C66 C65 118.9(5) . . ?
C67 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
C66 C67 C68 119.6(5) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C70 C69 C68 120.7(4) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C71 122.0(4) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
C73 C72 C71 120.5(4) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 118.7(4) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
N8 C74 C73 123.4(4) . . ?
N8 C74 H74 118.3 . . ?
C73 C74 H74 118.3 . . ?
N8 C75 C71 121.5(4) . . ?
N8 C75 C76 118.1(3) . . ?
C71 C75 C76 120.4(4) . . ?
C72 C71 C75 117.8(4) . . ?
C72 C71 C70 123.8(4) . . ?
C75 C71 C70 118.3(4) . . ?
C76 C68 C67 117.4(4) . . ?
C76 C68 C69 119.0(4) . . ?
C67 C68 C69 123.6(5) . . ?
N7 C76 C68 123.2(4) . . ?
N7 C76 C75 117.2(3) . . ?
C68 C76 C75 119.5(4) . . ?
C25 O1 H1A 109.5 . . ?
C26 O2 H2B 109.5 . . ?
C27 O3 H3A 109.5 . . ?
C28 O4 H4 109.5 . . ?
S1 O5 Cu1 123.8(4) . . ?
S1 O5' Cu1 126.0(3) . . ?
Cu2 O17 H17B 124.7 . . ?
Cu2 O17 H17A 128.0 . . ?
H17B O17 H17A 90.2 . . ?
H1WB O1W H1WA 86.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.069

###END

data_1b
_database_code_depnum_ccdc_archive 'CCDC 711617'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
'((Zn(C12H8N2)2)(Zn(C12H8N2)2(H20)))2 (C56H40O32S8) (H2O)2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C152 H112 N16 O36 S8 Zn4'
_chemical_formula_sum            'C152 H112 N16 O36 S8 Zn4'
_chemical_formula_weight         3256.54

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.262(3)
_cell_length_b                   16.038(4)
_cell_length_c                   16.236(4)
_cell_angle_alpha                71.345(3)
_cell_angle_beta                 67.762(2)
_cell_angle_gamma                68.625(3)
_cell_volume                     3348.3(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.1644
_cell_measurement_theta_max      27.5267

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26772
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11682
_reflns_number_gt                9685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (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.
All the non-hydrogen atoms were refined anisotropically.

;

_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)+(0.0543P)²+1.6967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11682
_refine_ls_number_parameters     973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.84044(2) 0.17426(2) 0.11542(2) 0.03675(10) Uani 1 1 d . . .
Zn2 Zn 0.27969(2) 0.25943(2) 0.08545(2) 0.03491(9) Uani 1 1 d . . .
S1 S 0.62411(5) 0.16053(5) 0.20881(4) 0.03575(16) Uani 1 1 d . . .
S2 S 0.46296(6) 0.66699(5) 0.28554(5) 0.04025(17) Uani 1 1 d . . .
S3 S 0.05518(6) 0.54367(5) 0.24858(5) 0.04199(18) Uani 1 1 d . . .
S4 S 0.16999(5) 0.09734(5) 0.24610(4) 0.03349(15) Uani 1 1 d . . .
N1 N 0.84903(16) 0.16232(15) 0.24700(14) 0.0337(5) Uani 1 1 d . . .
N2 N 0.85831(16) 0.30188(16) 0.10076(14) 0.0369(5) Uani 1 1 d . . .
N3 N 0.98557(16) 0.10708(15) 0.05455(14) 0.0334(5) Uani 1 1 d . . .
N4 N 0.83539(17) 0.18766(16) -0.01744(15) 0.0369(5) Uani 1 1 d . . .
N5 N 0.24082(17) 0.24472(15) -0.02249(15) 0.0366(5) Uani 1 1 d . . .
N6 N 0.41238(16) 0.17568(15) 0.01727(15) 0.0359(5) Uani 1 1 d . . .
N7 N 0.32059(17) 0.38405(16) 0.00346(15) 0.0402(5) Uani 1 1 d . . .
N8 N 0.32072(17) 0.29918(16) 0.17587(15) 0.0379(5) Uani 1 1 d . . .
C1 C 0.60453(17) 0.07396(16) 0.47380(16) 0.0265(5) Uani 1 1 d . . .
C2 C 0.61334(17) 0.07870(16) 0.38488(16) 0.0273(5) Uani 1 1 d . . .
H2A H 0.6246 0.0255 0.3664 0.033 Uiso 1 1 calc R . .
C3 C 0.60571(18) 0.16169(17) 0.32263(16) 0.0294(5) Uani 1 1 d . . .
C4 C 0.58772(19) 0.24133(17) 0.34994(17) 0.0329(6) Uani 1 1 d . . .
H4A H 0.5824 0.2968 0.3079 0.039 Uiso 1 1 calc R . .
C5 C 0.57749(18) 0.23974(16) 0.43926(17) 0.0304(6) Uani 1 1 d . . .
C6 C 0.5615(2) 0.32677(18) 0.4684(2) 0.0443(7) Uani 1 1 d . . .
H6A H 0.5460 0.3130 0.5342 0.053 Uiso 1 1 calc R . .
H6B H 0.6232 0.3429 0.4433 0.053 Uiso 1 1 calc R . .
C7 C 0.4820(2) 0.41012(17) 0.44180(17) 0.0335(6) Uani 1 1 d . . .
C8 C 0.5056(2) 0.48810(17) 0.38217(17) 0.0329(6) Uani 1 1 d . . .
H8A H 0.5715 0.4876 0.3550 0.040 Uiso 1 1 calc R . .
C9 C 0.4326(2) 0.56694(17) 0.36240(17) 0.0331(6) Uani 1 1 d . . .
C10 C 0.3346(2) 0.56787(18) 0.40433(18) 0.0353(6) Uani 1 1 d . . .
H10A H 0.2858 0.6209 0.3913 0.042 Uiso 1 1 calc R . .
C11 C 0.3077(2) 0.49258(18) 0.46462(18) 0.0356(6) Uani 1 1 d . . .
C12 C 0.1996(2) 0.4979(2) 0.5117(2) 0.0459(7) Uani 1 1 d . . .
H12A H 0.1632 0.5616 0.5124 0.055 Uiso 1 1 calc R . .
H12B H 0.1922 0.4650 0.5744 0.055 Uiso 1 1 calc R . .
C13 C 0.15351(19) 0.45984(18) 0.46897(19) 0.0372(6) Uani 1 1 d . . .
C14 C 0.1326(2) 0.50919(19) 0.38779(19) 0.0395(6) Uani 1 1 d . . .
H14A H 0.1485 0.5644 0.3595 0.047 Uiso 1 1 calc R . .
C15 C 0.08844(19) 0.47693(17) 0.34875(17) 0.0339(6) Uani 1 1 d . . .
C16 C 0.06330(18) 0.39551(17) 0.39084(17) 0.0318(6) Uani 1 1 d . . .
H16A H 0.0334 0.3745 0.3642 0.038 Uiso 1 1 calc R . .
C17 C 0.08226(17) 0.34493(16) 0.47228(16) 0.0290(5) Uani 1 1 d . . .
C18 C 0.05408(19) 0.25611(17) 0.51796(17) 0.0317(6) Uani 1 1 d . . .
H18A H -0.0111 0.2641 0.5154 0.038 Uiso 1 1 calc R . .
H18B H 0.0517 0.2405 0.5815 0.038 Uiso 1 1 calc R . .
C19 C 0.12758(18) 0.17836(16) 0.47187(16) 0.0282(5) Uani 1 1 d . . .
C20 C 0.11132(19) 0.16292(17) 0.40062(17) 0.0309(6) Uani 1 1 d . . .
H20 H 0.0527 0.1953 0.3865 0.037 Uiso 1 1 calc R . .
C21 C 0.18104(19) 0.09990(17) 0.34998(17) 0.0302(5) Uani 1 1 d . . .
C22 C 0.26772(18) 0.04967(16) 0.37237(16) 0.0298(5) Uani 1 1 d . . .
H22 H 0.3133 0.0058 0.3396 0.036 Uiso 1 1 calc R . .
C23 C 0.28743(18) 0.06385(16) 0.44249(16) 0.0277(5) Uani 1 1 d . . .
C24 C 0.61214(18) -0.01678(16) 0.54162(17) 0.0293(5) Uani 1 1 d . . .
H24A H 0.5957 -0.0578 0.5206 0.035 Uiso 1 1 calc R . .
H24B H 0.5633 -0.0068 0.5994 0.035 Uiso 1 1 calc R . .
C25 C 0.58797(17) 0.15503(17) 0.50018(16) 0.0276(5) Uani 1 1 d . . .
C26 C 0.3823(2) 0.41291(18) 0.48285(18) 0.0400(7) Uani 1 1 d . . .
C27 C 0.12820(18) 0.37778(17) 0.50967(17) 0.0324(6) Uani 1 1 d . . .
C28 C 0.21644(19) 0.12892(16) 0.49267(16) 0.0281(5) Uani 1 1 d . . .
C29 C 0.8448(2) 0.0931(2) 0.31836(19) 0.0426(7) Uani 1 1 d . . .
H29A H 0.8425 0.0386 0.3117 0.051 Uiso 1 1 calc R . .
C30 C 0.8436(2) 0.0980(2) 0.4031(2) 0.0503(8) Uani 1 1 d . . .
H30A H 0.8419 0.0473 0.4513 0.060 Uiso 1 1 calc R . .
C31 C 0.8450(2) 0.1779(2) 0.41421(19) 0.0484(8) Uani 1 1 d . . .
H31A H 0.8426 0.1830 0.4706 0.058 Uiso 1 1 calc R . .
C32 C 0.8553(3) 0.3380(3) 0.3443(2) 0.0572(9) Uani 1 1 d . . .
H32A H 0.8500 0.3473 0.3999 0.069 Uiso 1 1 calc R . .
C33 C 0.8677(3) 0.4055(2) 0.2702(2) 0.0580(9) Uani 1 1 d . . .
H33A H 0.8729 0.4597 0.2748 0.070 Uiso 1 1 calc R . .
C34 C 0.8906(2) 0.4605(2) 0.1026(2) 0.0563(9) Uani 1 1 d . . .
H34A H 0.9019 0.5139 0.1022 0.068 Uiso 1 1 calc R . .
C35 C 0.8913(2) 0.4458(2) 0.0239(2) 0.0561(9) Uani 1 1 d . . .
H35A H 0.9039 0.4886 -0.0302 0.067 Uiso 1 1 calc R . .
C36 C 0.8732(2) 0.3668(2) 0.0252(2) 0.0453(7) Uani 1 1 d . . .
H36A H 0.8712 0.3586 -0.0282 0.054 Uiso 1 1 calc R . .
C37 C 0.86053(19) 0.31470(18) 0.17870(18) 0.0343(6) Uani 1 1 d . . .
C38 C 0.8729(2) 0.3950(2) 0.1840(2) 0.0452(7) Uani 1 1 d . . .
C39 C 0.8500(2) 0.2526(2) 0.34052(18) 0.0406(7) Uani 1 1 d . . .
C40 C 0.85218(18) 0.24137(18) 0.25733(17) 0.0322(6) Uani 1 1 d . . .
C41 C 1.0597(2) 0.06956(19) 0.09064(19) 0.0375(6) Uani 1 1 d . . .
H41A H 1.0465 0.0669 0.1521 0.045 Uiso 1 1 calc R . .
C42 C 1.1557(2) 0.0342(2) 0.0407(2) 0.0429(7) Uani 1 1 d . . .
H42A H 1.2056 0.0086 0.0685 0.051 Uiso 1 1 calc R . .
C43 C 1.1770(2) 0.0372(2) -0.0499(2) 0.0420(7) Uani 1 1 d . . .
H43A H 1.2411 0.0130 -0.0839 0.050 Uiso 1 1 calc R . .
C44 C 1.1150(2) 0.0844(2) -0.18566(19) 0.0438(7) Uani 1 1 d . . .
H44A H 1.1777 0.0620 -0.2232 0.053 Uiso 1 1 calc R . .
C45 C 1.0386(2) 0.1233(2) -0.22033(19) 0.0461(7) Uani 1 1 d . . .
H45A H 1.0498 0.1271 -0.2817 0.055 Uiso 1 1 calc R . .
C46 C 0.8585(2) 0.1963(2) -0.1978(2) 0.0485(8) Uani 1 1 d . . .
H46A H 0.8657 0.2005 -0.2584 0.058 Uiso 1 1 calc R . .
C47 C 0.7676(3) 0.2267(2) -0.1404(2) 0.0511(8) Uani 1 1 d . . .
H47A H 0.7122 0.2504 -0.1607 0.061 Uiso 1 1 calc R . .
C48 C 0.7588(2) 0.2217(2) -0.0497(2) 0.0453(7) Uani 1 1 d . . .
H48A H 0.6967 0.2432 -0.0108 0.054 Uiso 1 1 calc R . .
C49 C 0.9250(2) 0.15483(17) -0.07412(17) 0.0335(6) Uani 1 1 d . . .
C50 C 0.9412(2) 0.15869(19) -0.16603(18) 0.0398(7) Uani 1 1 d . . .
C51 C 1.1008(2) 0.07709(18) -0.09081(18) 0.0359(6) Uani 1 1 d . . .
C52 C 1.00607(19) 0.11227(17) -0.03594(17) 0.0322(6) Uani 1 1 d . . .
C53 C 0.1569(2) 0.2833(2) -0.0438(2) 0.0500(8) Uani 1 1 d . . .
H53 H 0.1021 0.3129 -0.0024 0.060 Uiso 1 1 calc R . .
C54 C 0.1468(3) 0.2815(3) -0.1239(3) 0.0627(10) Uani 1 1 d . . .
H54 H 0.0871 0.3109 -0.1368 0.075 Uiso 1 1 calc R . .
C55 C 0.2250(3) 0.2363(3) -0.1836(2) 0.0652(10) Uani 1 1 d . . .
H55 H 0.2193 0.2356 -0.2384 0.078 Uiso 1 1 calc R . .
C57 C 0.4001(3) 0.1365(3) -0.2191(2) 0.0653(10) Uani 1 1 d . . .
H57 H 0.3975 0.1287 -0.2724 0.078 Uiso 1 1 calc R . .
C58 C 0.4839(3) 0.0970(3) -0.1957(2) 0.0642(10) Uani 1 1 d . . .
H58 H 0.5375 0.0609 -0.2324 0.077 Uiso 1 1 calc R . .
C60 C 0.5799(2) 0.0734(3) -0.0913(3) 0.0671(10) Uani 1 1 d . . .
H60 H 0.6368 0.0393 -0.1271 0.081 Uiso 1 1 calc R . .
C61 C 0.5802(2) 0.0894(3) -0.0140(3) 0.0701(11) Uani 1 1 d . . .
H61 H 0.6375 0.0656 0.0034 0.084 Uiso 1 1 calc R . .
C62 C 0.4956(2) 0.1409(2) 0.0392(2) 0.0519(8) Uani 1 1 d . . .
H62 H 0.4975 0.1512 0.0917 0.062 Uiso 1 1 calc R . .
C63 C 0.4106(2) 0.15983(18) -0.05912(17) 0.0339(6) Uani 1 1 d . . .
C59 C 0.4927(2) 0.1090(2) -0.1163(2) 0.0485(8) Uani 1 1 d . . .
C56 C 0.3148(3) 0.1904(2) -0.16344(19) 0.0486(8) Uani 1 1 d . . .
C64 C 0.3193(2) 0.19911(18) -0.08169(17) 0.0345(6) Uani 1 1 d . . .
C65 C 0.3321(2) 0.4197(2) -0.0843(2) 0.0517(8) Uani 1 1 d . . .
H65 H 0.3216 0.3894 -0.1184 0.062 Uiso 1 1 calc R . .
C66 C 0.3591(3) 0.5005(3) -0.1277(3) 0.0650(10) Uani 1 1 d . . .
H66 H 0.3671 0.5230 -0.1897 0.078 Uiso 1 1 calc R . .
C67 C 0.3738(2) 0.5461(2) -0.0791(3) 0.0656(11) Uani 1 1 d . . .
H67 H 0.3893 0.6015 -0.1071 0.079 Uiso 1 1 calc R . .
C69 C 0.3844(3) 0.5505(2) 0.0693(3) 0.0673(11) Uani 1 1 d . . .
H69 H 0.4001 0.6060 0.0447 0.081 Uiso 1 1 calc R . .
C70 C 0.3799(2) 0.5098(3) 0.1569(3) 0.0652(11) Uani 1 1 d . . .
H70 H 0.3908 0.5386 0.1921 0.078 Uiso 1 1 calc R . .
C72 C 0.3616(2) 0.3738(3) 0.2848(2) 0.0575(9) Uani 1 1 d . . .
H72 H 0.3744 0.3986 0.3222 0.069 Uiso 1 1 calc R . .
C73 C 0.3458(2) 0.2905(3) 0.3152(2) 0.0577(9) Uani 1 1 d . . .
H73 H 0.3491 0.2569 0.3729 0.069 Uiso 1 1 calc R . .
C74 C 0.3243(2) 0.2552(2) 0.25932(19) 0.0482(7) Uani 1 1 d . . .
H74 H 0.3120 0.1982 0.2816 0.058 Uiso 1 1 calc R . .
C75 C 0.33836(19) 0.38212(19) 0.14412(19) 0.0375(6) Uani 1 1 d . . .
C71 C 0.3587(2) 0.4233(2) 0.1968(2) 0.0474(8) Uani 1 1 d . . .
C68 C 0.3654(2) 0.5097(2) 0.0140(2) 0.0520(8) Uani 1 1 d . . .
C76 C 0.3398(2) 0.42723(19) 0.0521(2) 0.0399(7) Uani 1 1 d . . .
O1 O 0.58187(15) 0.14406(12) 0.58867(12) 0.0416(5) Uani 1 1 d . . .
H1A H 0.5912 0.1886 0.5950 0.062 Uiso 1 1 calc R . .
O2 O 0.36057(18) 0.33599(14) 0.54154(17) 0.0676(7) Uani 1 1 d . . .
H2B H 0.3030 0.3395 0.5500 0.101 Uiso 1 1 calc R . .
O3 O 0.15128(14) 0.32391(13) 0.58887(13) 0.0434(5) Uani 1 1 d . . .
H3A H 0.1199 0.3514 0.6305 0.065 Uiso 1 1 calc R . .
O4 O 0.23883(14) 0.14235(12) 0.56037(12) 0.0404(5) Uani 1 1 d . . .
H4 H 0.1933 0.1818 0.5848 0.061 Uiso 1 1 calc R . .
O5 O 0.72985(15) 0.11391(16) 0.17401(14) 0.0519(5) Uani 1 1 d . . .
O6 O 0.5975(2) 0.25137(16) 0.16056(15) 0.0796(9) Uani 1 1 d . . .
O7 O 0.56857(19) 0.10321(19) 0.21130(15) 0.0675(7) Uani 1 1 d . . .
O8 O 0.56450(18) 0.65396(17) 0.27497(19) 0.0706(7) Uani 1 1 d . . .
O9 O 0.39664(17) 0.74246(13) 0.33104(14) 0.0520(5) Uani 1 1 d . . .
O10 O 0.4437(2) 0.67349(15) 0.20339(14) 0.0608(6) Uani 1 1 d . . .
O11 O 0.1128(3) 0.6058(2) 0.2036(2) 0.0979(11) Uani 1 1 d . . .
O12 O -0.05027(18) 0.58659(18) 0.28120(15) 0.0734(8) Uani 1 1 d . . .
O13 O 0.0689(2) 0.48062(16) 0.19586(15) 0.0727(8) Uani 1 1 d . . .
O14 O 0.17823(16) 0.00472(13) 0.24735(14) 0.0491(5) Uani 1 1 d . . .
O15 O 0.25339(14) 0.12838(13) 0.17617(12) 0.0395(4) Uani 1 1 d . . .
O16 O 0.07615(14) 0.16211(14) 0.23831(13) 0.0421(5) Uani 1 1 d . . .
O17 O 0.12815(15) 0.32190(14) 0.14260(14) 0.0494(5) Uani 1 1 d . . .
O1W O 0.1896(2) 0.82362(18) 0.37234(16) 0.0725(7) Uani 1 1 d . . .
H17B H 0.1017 0.2828 0.1824 0.087 Uiso 1 1 d R . .
H17A H 0.1117 0.3668 0.1680 0.087 Uiso 1 1 d R . .
H1WB H 0.2509 0.8069 0.3449 0.087 Uiso 1 1 d R . .
H1WA H 0.1892 0.8763 0.3380 0.087 Uiso 1 1 d 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
Zn1 O5 2.019(2) . ?
Zn1 N3 2.080(2) . ?
Zn1 N2 2.089(2) . ?
Zn1 N4 2.127(2) . ?
Zn1 N1 2.133(2) . ?
Zn2 N6 2.098(2) . ?
Zn2 O17 2.120(2) . ?
Zn2 N8 2.131(2) . ?
Zn2 N5 2.152(2) . ?
Zn2 N7 2.176(2) . ?
Zn2 O15 2.221(2) . ?
S1 O6 1.407(2) . ?
S1 O7 1.444(2) . ?
S1 O5 1.478(2) . ?
S1 C3 1.766(2) . ?
S2 O8 1.436(3) . ?
S2 O10 1.436(2) . ?
S2 O9 1.466(2) . ?
S2 C9 1.780(3) . ?
S3 O11 1.409(3) . ?
S3 O13 1.436(2) . ?
S3 O12 1.458(2) . ?
S3 C15 1.779(3) . ?
S4 O14 1.438(2) . ?
S4 O16 1.4543(19) . ?
S4 O15 1.471(2) . ?
S4 C21 1.772(2) . ?
N1 C29 1.323(4) . ?
N1 C40 1.351(3) . ?
N2 C36 1.335(4) . ?
N2 C37 1.360(3) . ?
N3 C41 1.329(3) . ?
N3 C52 1.362(3) . ?
N4 C48 1.325(4) . ?
N4 C49 1.352(3) . ?
N5 C53 1.328(4) . ?
N5 C64 1.354(3) . ?
N6 C62 1.323(4) . ?
N6 C63 1.355(3) . ?
N7 C65 1.323(4) . ?
N7 C76 1.364(4) . ?
N8 C74 1.324(4) . ?
N8 C75 1.351(4) . ?
C1 C2 1.378(3) . ?
C1 C25 1.404(3) . ?
C1 C24 1.514(3) . ?
C2 C3 1.386(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(4) . ?
C4 C5 1.391(4) . ?
C4 H4A 0.9300 . ?
C5 C25 1.397(3) . ?
C5 C6 1.523(4) . ?
C6 C7 1.513(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.386(4) . ?
C7 C26 1.401(4) . ?
C8 C9 1.389(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(4) . ?
C10 C11 1.373(4) . ?
C10 H10A 0.9300 . ?
C11 C26 1.404(4) . ?
C11 C12 1.515(4) . ?
C12 C13 1.518(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.390(4) . ?
C13 C27 1.393(4) . ?
C14 C15 1.383(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(4) . ?
C16 C17 1.386(4) . ?
C16 H16A 0.9300 . ?
C17 C27 1.391(4) . ?
C17 C18 1.514(4) . ?
C18 C19 1.522(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.381(3) . ?
C19 C28 1.405(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9300 . ?
C23 C28 1.407(3) . ?
C23 C24 1.522(3) 2_656 ?
C24 C23 1.522(3) 2_656 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O1 1.361(3) . ?
C26 O2 1.359(3) . ?
C27 O3 1.391(3) . ?
C28 O4 1.364(3) . ?
C29 C30 1.396(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.359(5) . ?
C30 H30A 0.9300 . ?
C31 C39 1.397(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.342(5) . ?
C32 C39 1.423(4) . ?
C32 H32A 0.9300 . ?
C33 C38 1.432(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.367(5) . ?
C34 C38 1.404(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.384(5) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.400(4) . ?
C37 C40 1.433(4) . ?
C39 C40 1.405(4) . ?
C41 C42 1.384(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.369(4) . ?
C42 H42A 0.9300 . ?
C43 C51 1.404(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.344(4) . ?
C44 C51 1.443(4) . ?
C44 H44A 0.9300 . ?
C45 C50 1.422(4) . ?
C45 H45A 0.9300 . ?
C46 C47 1.361(4) . ?
C46 C50 1.401(4) . ?
C46 H46A 0.9300 . ?
C47 C48 1.405(4) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.402(4) . ?
C49 C52 1.440(4) . ?
C51 C52 1.398(4) . ?
C53 C54 1.377(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.354(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.406(5) . ?
C55 H55 0.9300 . ?
C57 C58 1.343(5) . ?
C57 C56 1.431(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.425(5) . ?
C58 H58 0.9300 . ?
C60 C61 1.361(5) . ?
C60 C59 1.403(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.390(5) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C59 1.399(4) . ?
C63 C64 1.440(4) . ?
C56 C64 1.408(4) . ?
C65 C66 1.389(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.353(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.409(5) . ?
C67 H67 0.9300 . ?
C69 C70 1.348(6) . ?
C69 C68 1.424(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.429(5) . ?
C70 H70 0.9300 . ?
C72 C73 1.344(5) . ?
C72 C71 1.404(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.392(4) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C71 1.405(4) . ?
C75 C76 1.433(4) . ?
C68 C76 1.399(4) . ?
O1 H1A 0.8200 . ?
O2 H2B 0.8200 . ?
O3 H3A 0.8200 . ?
O4 H4 0.8200 . ?
O17 H17B 0.8379 . ?
O17 H17A 0.8554 . ?
O1W H1WB 0.8500 . ?
O1W H1WA 0.8500 . ?

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
O5 Zn1 N3 123.98(9) . . ?
O5 Zn1 N2 136.81(8) . . ?
N3 Zn1 N2 99.09(9) . . ?
O5 Zn1 N4 92.02(9) . . ?
N3 Zn1 N4 79.19(8) . . ?
N2 Zn1 N4 99.69(9) . . ?
O5 Zn1 N1 89.59(8) . . ?
N3 Zn1 N1 99.79(8) . . ?
N2 Zn1 N1 79.19(8) . . ?
N4 Zn1 N1 178.38(9) . . ?
N6 Zn2 O17 163.19(9) . . ?
N6 Zn2 N8 103.49(9) . . ?
O17 Zn2 N8 92.04(9) . . ?
N6 Zn2 N5 78.33(8) . . ?
O17 Zn2 N5 87.67(9) . . ?
N8 Zn2 N5 168.88(9) . . ?
N6 Zn2 N7 92.44(9) . . ?
O17 Zn2 N7 97.25(8) . . ?
N8 Zn2 N7 77.41(9) . . ?
N5 Zn2 N7 91.59(9) . . ?
N6 Zn2 O15 84.67(8) . . ?
O17 Zn2 O15 87.17(7) . . ?
N8 Zn2 O15 96.82(8) . . ?
N5 Zn2 O15 94.27(8) . . ?
N7 Zn2 O15 172.80(8) . . ?
O6 S1 O7 114.61(18) . . ?
O6 S1 O5 112.70(16) . . ?
O7 S1 O5 107.77(15) . . ?
O6 S1 C3 108.84(13) . . ?
O7 S1 C3 107.26(13) . . ?
O5 S1 C3 105.11(11) . . ?
O8 S2 O10 114.26(16) . . ?
O8 S2 O9 112.47(15) . . ?
O10 S2 O9 112.13(13) . . ?
O8 S2 C9 105.92(13) . . ?
O10 S2 C9 106.36(13) . . ?
O9 S2 C9 104.82(13) . . ?
O11 S3 O13 114.05(19) . . ?
O11 S3 O12 114.5(2) . . ?
O13 S3 O12 107.71(17) . . ?
O11 S3 C15 108.57(15) . . ?
O13 S3 C15 106.86(13) . . ?
O12 S3 C15 104.50(12) . . ?
O14 S4 O16 114.06(13) . . ?
O14 S4 O15 111.35(12) . . ?
O16 S4 O15 111.48(12) . . ?
O14 S4 C21 108.64(12) . . ?
O16 S4 C21 106.53(11) . . ?
O15 S4 C21 104.14(12) . . ?
C29 N1 C40 117.9(2) . . ?
C29 N1 Zn1 129.82(19) . . ?
C40 N1 Zn1 112.06(17) . . ?
C36 N2 C37 118.5(3) . . ?
C36 N2 Zn1 128.2(2) . . ?
C37 N2 Zn1 113.11(17) . . ?
C41 N3 C52 118.1(2) . . ?
C41 N3 Zn1 127.99(18) . . ?
C52 N3 Zn1 113.52(16) . . ?
C48 N4 C49 118.1(2) . . ?
C48 N4 Zn1 129.4(2) . . ?
C49 N4 Zn1 112.46(17) . . ?
C53 N5 C64 117.9(3) . . ?
C53 N5 Zn2 129.1(2) . . ?
C64 N5 Zn2 112.32(17) . . ?
C62 N6 C63 118.5(2) . . ?
C62 N6 Zn2 127.2(2) . . ?
C63 N6 Zn2 114.28(17) . . ?
C65 N7 C76 118.0(3) . . ?
C65 N7 Zn2 129.4(2) . . ?
C76 N7 Zn2 112.50(18) . . ?
C74 N8 C75 118.1(2) . . ?
C74 N8 Zn2 127.7(2) . . ?
C75 N8 Zn2 114.05(18) . . ?
C2 C1 C25 118.6(2) . . ?
C2 C1 C24 120.6(2) . . ?
C25 C1 C24 120.8(2) . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 S1 122.27(19) . . ?
C2 C3 S1 117.76(19) . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C25 117.9(2) . . ?
C4 C5 C6 121.1(2) . . ?
C25 C5 C6 120.9(2) . . ?
C7 C6 C5 117.2(2) . . ?
C7 C6 H6A 108.0 . . ?
C5 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
C8 C7 C26 118.4(2) . . ?
C8 C7 C6 120.8(3) . . ?
C26 C7 C6 120.5(3) . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 S2 119.7(2) . . ?
C8 C9 S2 121.1(2) . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C26 118.3(3) . . ?
C10 C11 C12 119.9(3) . . ?
C26 C11 C12 121.7(3) . . ?
C11 C12 C13 115.4(2) . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C27 118.1(3) . . ?
C14 C13 C12 119.5(3) . . ?
C27 C13 C12 122.3(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 S3 120.3(2) . . ?
C16 C15 S3 119.3(2) . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C16 C17 C27 118.1(2) . . ?
C16 C17 C18 120.3(2) . . ?
C27 C17 C18 121.5(2) . . ?
C17 C18 C19 111.2(2) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C28 119.0(2) . . ?
C20 C19 C18 118.7(2) . . ?
C28 C19 C18 121.9(2) . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 S4 119.95(19) . . ?
C22 C21 S4 119.47(19) . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C28 118.5(2) . . ?
C22 C23 C24 120.3(2) . 2_656 ?
C28 C23 C24 120.9(2) . 2_656 ?
C1 C24 C23 115.2(2) . 2_656 ?
C1 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 2_656 . ?
C1 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 2_656 . ?
H24A C24 H24B 107.5 . . ?
O1 C25 C5 123.6(2) . . ?
O1 C25 C1 114.8(2) . . ?
C5 C25 C1 121.5(2) . . ?
O2 C26 C7 117.6(2) . . ?
O2 C26 C11 121.2(3) . . ?
C7 C26 C11 121.2(3) . . ?
C17 C27 O3 117.4(2) . . ?
C17 C27 C13 122.2(2) . . ?
O3 C27 C13 120.4(2) . . ?
O4 C28 C19 122.3(2) . . ?
O4 C28 C23 117.1(2) . . ?
C19 C28 C23 120.6(2) . . ?
N1 C29 C30 123.3(3) . . ?
N1 C29 H29A 118.3 . . ?
C30 C29 H29A 118.3 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
C30 C31 C39 119.7(3) . . ?
C30 C31 H31A 120.2 . . ?
C39 C31 H31A 120.2 . . ?
C33 C32 C39 122.0(3) . . ?
C33 C32 H32A 119.0 . . ?
C39 C32 H32A 119.0 . . ?
C32 C33 C38 120.7(3) . . ?
C32 C33 H33A 119.6 . . ?
C38 C33 H33A 119.6 . . ?
C35 C34 C38 119.9(3) . . ?
C35 C34 H34A 120.1 . . ?
C38 C34 H34A 120.1 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
N2 C36 C35 122.1(3) . . ?
N2 C36 H36A 118.9 . . ?
C35 C36 H36A 118.9 . . ?
N2 C37 C38 122.7(3) . . ?
N2 C37 C40 117.8(2) . . ?
C38 C37 C40 119.5(2) . . ?
C37 C38 C34 116.9(3) . . ?
C37 C38 C33 119.0(3) . . ?
C34 C38 C33 124.0(3) . . ?
C31 C39 C40 117.6(3) . . ?
C31 C39 C32 123.9(3) . . ?
C40 C39 C32 118.4(3) . . ?
N1 C40 C39 122.5(2) . . ?
N1 C40 C37 117.5(2) . . ?
C39 C40 C37 120.0(2) . . ?
N3 C41 C42 122.8(2) . . ?
N3 C41 H41A 118.6 . . ?
C42 C41 H41A 118.6 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C51 119.2(3) . . ?
C42 C43 H43A 120.4 . . ?
C51 C43 H43A 120.4 . . ?
C45 C44 C51 120.8(3) . . ?
C45 C44 H44A 119.6 . . ?
C51 C44 H44A 119.6 . . ?
C44 C45 C50 122.0(3) . . ?
C44 C45 H45A 119.0 . . ?
C50 C45 H45A 119.0 . . ?
C47 C46 C50 120.2(3) . . ?
C47 C46 H46A 119.9 . . ?
C50 C46 H46A 119.9 . . ?
C46 C47 C48 118.8(3) . . ?
C46 C47 H47A 120.6 . . ?
C48 C47 H47A 120.6 . . ?
N4 C48 C47 122.7(3) . . ?
N4 C48 H48A 118.7 . . ?
C47 C48 H48A 118.7 . . ?
N4 C49 C50 123.1(2) . . ?
N4 C49 C52 117.2(2) . . ?
C50 C49 C52 119.6(2) . . ?
C46 C50 C49 116.9(3) . . ?
C46 C50 C45 124.3(3) . . ?
C49 C50 C45 118.8(3) . . ?
C52 C51 C43 117.6(2) . . ?
C52 C51 C44 118.5(2) . . ?
C43 C51 C44 123.9(3) . . ?
N3 C52 C51 122.6(2) . . ?
N3 C52 C49 117.2(2) . . ?
C51 C52 C49 120.2(2) . . ?
N5 C53 C54 123.3(3) . . ?
N5 C53 H53 118.3 . . ?
C54 C53 H53 118.3 . . ?
C55 C54 C53 119.1(3) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C58 C57 C56 121.1(3) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 121.7(3) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C61 C60 C59 119.1(3) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C62 120.6(3) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
N6 C62 C61 121.7(3) . . ?
N6 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
N6 C63 C59 123.2(3) . . ?
N6 C63 C64 117.2(2) . . ?
C59 C63 C64 119.6(3) . . ?
C63 C59 C60 116.9(3) . . ?
C63 C59 C58 119.0(3) . . ?
C60 C59 C58 124.0(3) . . ?
C55 C56 C64 116.3(3) . . ?
C55 C56 C57 125.1(3) . . ?
C64 C56 C57 118.6(3) . . ?
N5 C64 C56 122.7(3) . . ?
N5 C64 C63 117.4(2) . . ?
C56 C64 C63 119.8(3) . . ?
N7 C65 C66 122.9(3) . . ?
N7 C65 H65 118.6 . . ?
C66 C65 H65 118.6 . . ?
C67 C66 C65 119.5(3) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C66 C67 C68 119.9(3) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C70 C69 C68 121.0(3) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C69 C70 C71 121.4(3) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 H70 119.3 . . ?
C73 C72 C71 120.0(3) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 119.4(3) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
N8 C74 C73 123.0(3) . . ?
N8 C74 H74 118.5 . . ?
C73 C74 H74 118.5 . . ?
N8 C75 C71 122.4(3) . . ?
N8 C75 C76 118.0(2) . . ?
C71 C75 C76 119.6(3) . . ?
C72 C71 C75 117.1(3) . . ?
C72 C71 C70 124.0(3) . . ?
C75 C71 C70 118.8(3) . . ?
C76 C68 C67 116.9(3) . . ?
C76 C68 C69 119.2(3) . . ?
C67 C68 C69 123.9(3) . . ?
N7 C76 C68 122.6(3) . . ?
N7 C76 C75 117.3(3) . . ?
C68 C76 C75 120.0(3) . . ?
C25 O1 H1A 109.5 . . ?
C26 O2 H2B 109.5 . . ?
C27 O3 H3A 109.5 . . ?
C28 O4 H4 109.5 . . ?
S1 O5 Zn1 126.10(14) . . ?
S4 O15 Zn2 137.20(11) . . ?
Zn2 O17 H17B 109.7 . . ?
Zn2 O17 H17A 119.2 . . ?
H17B O17 H17A 105.4 . . ?
H1WB O1W H1WA 87.2 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.056

###END

# Attachment 'CCDC711618-revised-for-review.cif'

data_s266
_database_code_depnum_ccdc_archive 'CCDC 711618'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
'((Cu(C12H8N2)2)(Cu(C12H8N2)2(H20)))2 (C56H40O32S8) (H2O)2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C152 H112 Cu4 N16 O36 S8'
_chemical_formula_sum            'C152 H112 Cu4 N16 O36 S8'
_chemical_formula_weight         3249.22

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.294(3)
_cell_length_b                   15.956(3)
_cell_length_c                   16.142(3)
_cell_angle_alpha                71.83(3)
_cell_angle_beta                 72.31(3)
_cell_angle_gamma                73.13(3)
_cell_volume                     3481.6(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    186(2)
_cell_measurement_reflns_used    3367
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8045
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_process_details   
; SADABS, Sheldrick, 1996
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      186(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 ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31327
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12072
_reflns_number_gt                8140
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (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.
All the non-hydrogen atoms were refined anisotropically.
The oxygen atoms of one sulfonate group (O5-O7) were refined with
disordered positions and the same displacement parameters.
A restraint was applied to fix the C56-C57 bond in a phenanthroline
molecule because the C56-C57 distance was too far
(being of 1.57 angstrom if no restraint).
;

_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)+(0.0777P)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         12072
_refine_ls_number_parameters     971
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1520
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_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 0.83839(5) 0.17419(4) 0.11534(4) 0.02881(19) Uani 1 1 d . . .
Cu2 Cu 0.27667(5) 0.26694(4) 0.07947(4) 0.02849(19) Uani 1 1 d . . .
S1 S 0.62079(10) 0.15897(10) 0.21013(8) 0.0330(4) Uani 1 1 d . . .
S2 S 0.46161(10) 0.66772(9) 0.28289(8) 0.0276(3) Uani 1 1 d . . .
S3 S 0.05410(10) 0.53876(9) 0.24719(8) 0.0296(3) Uani 1 1 d . . .
S4 S 0.15897(11) 0.08442(10) 0.25675(9) 0.0389(4) Uani 1 1 d . . .
N1 N 0.8458(3) 0.1638(3) 0.2387(2) 0.0262(10) Uani 1 1 d . A .
N2 N 0.8620(3) 0.3028(3) 0.0960(3) 0.0293(11) Uani 1 1 d . A .
N3 N 0.9849(3) 0.1068(3) 0.0584(2) 0.0241(10) Uani 1 1 d . A .
N4 N 0.8352(3) 0.1860(3) -0.0108(2) 0.0268(10) Uani 1 1 d . A .
N5 N 0.2430(3) 0.2475(3) -0.0206(3) 0.0299(11) Uani 1 1 d . . .
N6 N 0.4072(3) 0.1827(3) 0.0232(3) 0.0342(11) Uani 1 1 d . . .
N7 N 0.3195(3) 0.3939(3) -0.0020(3) 0.0309(11) Uani 1 1 d . . .
N8 N 0.3138(3) 0.3008(3) 0.1694(3) 0.0284(10) Uani 1 1 d . . .
C1 C 0.6032(3) 0.0733(3) 0.4759(3) 0.0174(11) Uani 1 1 d . A .
C2 C 0.6110(3) 0.0772(3) 0.3866(3) 0.0215(11) Uani 1 1 d . . .
H2A H 0.6216 0.0232 0.3684 0.026 Uiso 1 1 calc R A .
C3 C 0.6032(3) 0.1611(3) 0.3233(3) 0.0194(11) Uani 1 1 d . A .
C4 C 0.5846(3) 0.2410(3) 0.3525(3) 0.0256(12) Uani 1 1 d . . .
H4A H 0.5789 0.2975 0.3095 0.031 Uiso 1 1 calc R A .
C5 C 0.5743(3) 0.2402(3) 0.4422(3) 0.0228(11) Uani 1 1 d . A .
C6 C 0.5569(4) 0.3278(3) 0.4717(4) 0.0374(15) Uani 1 1 d . . .
H6A H 0.6172 0.3479 0.4505 0.045 Uiso 1 1 calc R A .
H6B H 0.5426 0.3116 0.5381 0.045 Uiso 1 1 calc R . .
C7 C 0.4796(4) 0.4115(3) 0.4428(3) 0.0269(12) Uani 1 1 d . A .
C8 C 0.5039(4) 0.4889(3) 0.3818(3) 0.0242(12) Uani 1 1 d . . .
H8A H 0.5680 0.4899 0.3540 0.029 Uiso 1 1 calc R A .
C9 C 0.4312(4) 0.5682(3) 0.3606(3) 0.0213(11) Uani 1 1 d . A .
C10 C 0.3333(4) 0.5700(3) 0.4019(3) 0.0244(12) Uani 1 1 d . . .
H10A H 0.2875 0.6234 0.3870 0.029 Uiso 1 1 calc R A .
C11 C 0.3055(4) 0.4946(3) 0.4631(3) 0.0249(12) Uani 1 1 d . A .
C12 C 0.1970(4) 0.5024(4) 0.5098(3) 0.0344(14) Uani 1 1 d . . .
H12A H 0.1895 0.4716 0.5743 0.041 Uiso 1 1 calc R A .
H12B H 0.1657 0.5669 0.5049 0.041 Uiso 1 1 calc R . .
C13 C 0.1514(3) 0.4618(3) 0.4683(3) 0.0263(12) Uani 1 1 d . A .
C14 C 0.1309(4) 0.5090(3) 0.3867(3) 0.0280(13) Uani 1 1 d . . .
H14A H 0.1477 0.5656 0.3574 0.034 Uiso 1 1 calc R A .
C15 C 0.0868(3) 0.4745(3) 0.3485(3) 0.0234(12) Uani 1 1 d . A .
C16 C 0.0620(3) 0.3933(3) 0.3922(3) 0.0216(11) Uani 1 1 d . . .
H16A H 0.0309 0.3695 0.3648 0.026 Uiso 1 1 calc R A .
C17 C 0.0805(3) 0.3448(3) 0.4747(3) 0.0203(11) Uani 1 1 d . A .
C18 C 0.0507(3) 0.2566(3) 0.5221(3) 0.0205(11) Uani 1 1 d . . .
H18A H -0.0136 0.2615 0.5172 0.025 Uiso 1 1 calc R A .
H18B H 0.0503 0.2418 0.5865 0.025 Uiso 1 1 calc R . .
C19 C 0.1239(3) 0.1767(3) 0.4766(3) 0.0184(11) Uani 1 1 d . A .
C20 C 0.1057(4) 0.1573(3) 0.4079(3) 0.0259(12) Uani 1 1 d . . .
H20 H 0.0472 0.1855 0.3918 0.031 Uiso 1 1 calc R A .
C21 C 0.1747(4) 0.0932(3) 0.3577(3) 0.0240(12) Uani 1 1 d . A .
C22 C 0.2635(3) 0.0458(3) 0.3763(3) 0.0215(11) Uani 1 1 d . . .
H22 H 0.3051 0.0039 0.3434 0.026 Uiso 1 1 calc R A .
C23 C 0.2854(3) 0.0634(3) 0.4429(3) 0.0177(11) Uani 1 1 d . . .
C24 C 0.6124(3) -0.0182(3) 0.5434(3) 0.0217(11) Uani 1 1 d . . .
H24A H 0.5905 -0.0597 0.5235 0.026 Uiso 1 1 calc R A .
H24B H 0.5702 -0.0106 0.6020 0.026 Uiso 1 1 calc R . .
C25 C 0.5858(3) 0.1548(3) 0.5029(3) 0.0162(10) Uani 1 1 d . . .
C26 C 0.3796(4) 0.4157(3) 0.4826(3) 0.0312(13) Uani 1 1 d . . .
C27 C 0.1257(3) 0.3795(3) 0.5110(3) 0.0201(11) Uani 1 1 d . . .
C28 C 0.2146(3) 0.1295(3) 0.4941(3) 0.0200(11) Uani 1 1 d . . .
C29 C 0.8421(4) 0.0921(4) 0.3084(3) 0.0322(13) Uani 1 1 d . . .
H29A H 0.8390 0.0372 0.2992 0.039 Uiso 1 1 calc R A .
C30 C 0.8425(4) 0.0938(4) 0.3945(3) 0.0351(14) Uani 1 1 d . A .
H30A H 0.8419 0.0403 0.4417 0.042 Uiso 1 1 calc R . .
C31 C 0.8437(4) 0.1719(4) 0.4100(3) 0.0323(14) Uani 1 1 d . . .
H31A H 0.8410 0.1747 0.4687 0.039 Uiso 1 1 calc R A .
C32 C 0.8546(4) 0.3333(4) 0.3455(3) 0.0362(14) Uani 1 1 d . . .
H32A H 0.8482 0.3412 0.4032 0.043 Uiso 1 1 calc R A .
C33 C 0.8687(4) 0.4024(4) 0.2733(4) 0.0401(15) Uani 1 1 d . A .
H33A H 0.8746 0.4573 0.2803 0.048 Uiso 1 1 calc R . .
C34 C 0.8925(4) 0.4611(4) 0.1048(4) 0.0425(15) Uani 1 1 d . . .
H34A H 0.9032 0.5160 0.1069 0.051 Uiso 1 1 calc R . .
C35 C 0.8944(4) 0.4491(4) 0.0236(4) 0.0402(15) Uani 1 1 d . A .
H35A H 0.9073 0.4944 -0.0302 0.048 Uiso 1 1 calc R . .
C36 C 0.8771(4) 0.3698(4) 0.0225(3) 0.0367(14) Uani 1 1 d . . .
H36A H 0.8758 0.3621 -0.0331 0.044 Uiso 1 1 calc R A .
C37 C 0.8621(3) 0.3153(3) 0.1759(3) 0.0229(12) Uani 1 1 d . . .
C38 C 0.8750(4) 0.3939(4) 0.1854(3) 0.0295(13) Uani 1 1 d . A .
C39 C 0.8490(3) 0.2487(3) 0.3382(3) 0.0248(12) Uani 1 1 d . A .
C40 C 0.8514(3) 0.2407(3) 0.2533(3) 0.0218(11) Uani 1 1 d . A .
C41 C 1.0595(4) 0.0675(3) 0.0941(3) 0.0269(12) Uani 1 1 d . . .
H41A H 1.0505 0.0601 0.1566 0.032 Uiso 1 1 calc R A .
C42 C 1.1567(4) 0.0343(3) 0.0420(3) 0.0311(13) Uani 1 1 d . A .
H42A H 1.2060 0.0092 0.0726 0.037 Uiso 1 1 calc R . .
C43 C 1.1775(4) 0.0386(3) -0.0490(3) 0.0306(13) Uani 1 1 d . . .
H43A H 1.2388 0.0162 -0.0813 0.037 Uiso 1 1 calc R A .
C44 C 1.1149(4) 0.0872(4) -0.1848(3) 0.0341(14) Uani 1 1 d . . .
H44A H 1.1747 0.0668 -0.2209 0.041 Uiso 1 1 calc R A .
C45 C 1.0380(4) 0.1256(3) -0.2190(3) 0.0315(13) Uani 1 1 d . A .
H45A H 1.0447 0.1316 -0.2809 0.038 Uiso 1 1 calc R . .
C46 C 0.8564(4) 0.1978(3) -0.1928(3) 0.0332(14) Uani 1 1 d . . .
H46A H 0.8585 0.2046 -0.2539 0.040 Uiso 1 1 calc R . .
C47 C 0.7649(4) 0.2274(4) -0.1324(3) 0.0339(14) Uani 1 1 d . A .
H47A H 0.7101 0.2512 -0.1555 0.041 Uiso 1 1 calc R . .
C48 C 0.7579(4) 0.2208(3) -0.0419(3) 0.0304(13) Uani 1 1 d . . .
H48A H 0.6993 0.2408 -0.0039 0.037 Uiso 1 1 calc R A .
C49 C 0.9258(4) 0.1540(3) -0.0697(3) 0.0272(12) Uani 1 1 d . . .
C50 C 0.9398(4) 0.1600(3) -0.1628(3) 0.0294(13) Uani 1 1 d . A .
C51 C 1.1010(4) 0.0788(3) -0.0897(3) 0.0272(12) Uani 1 1 d . A .
C52 C 1.0066(3) 0.1118(3) -0.0323(3) 0.0220(11) Uani 1 1 d . A .
C53 C 0.1580(4) 0.2845(4) -0.0427(4) 0.0410(15) Uani 1 1 d . . .
H53 H 0.1062 0.3122 -0.0028 0.049 Uiso 1 1 calc R . .
C54 C 0.1489(5) 0.2810(4) -0.1229(4) 0.0468(17) Uani 1 1 d . . .
H54 H 0.0911 0.3085 -0.1403 0.056 Uiso 1 1 calc R . .
C55 C 0.2299(5) 0.2340(4) -0.1838(4) 0.0534(19) Uani 1 1 d . . .
H55 H 0.2221 0.2343 -0.2400 0.064 Uiso 1 1 calc R . .
C57 C 0.4066(5) 0.1340(4) -0.2167(4) 0.0494(17) Uani 1 1 d D . .
H57 H 0.4025 0.1268 -0.2715 0.059 Uiso 1 1 calc R . .
C58 C 0.4891(5) 0.0963(4) -0.1903(4) 0.0502(17) Uani 1 1 d . . .
H58 H 0.5409 0.0618 -0.2243 0.060 Uiso 1 1 calc R . .
C60 C 0.5802(4) 0.0763(4) -0.0822(4) 0.0506(17) Uani 1 1 d . . .
H60 H 0.6351 0.0439 -0.1151 0.061 Uiso 1 1 calc R . .
C61 C 0.5758(4) 0.0947(4) -0.0018(4) 0.0521(17) Uani 1 1 d . . .
H61 H 0.6301 0.0728 0.0220 0.062 Uiso 1 1 calc R . .
C62 C 0.4900(4) 0.1472(4) 0.0484(4) 0.0385(15) Uani 1 1 d . . .
H62 H 0.4935 0.1567 0.1024 0.046 Uiso 1 1 calc R . .
C63 C 0.4105(4) 0.1631(3) -0.0546(3) 0.0286(13) Uani 1 1 d . . .
C59 C 0.4937(4) 0.1110(4) -0.1099(3) 0.0354(14) Uani 1 1 d . . .
C56 C 0.3191(4) 0.1884(4) -0.1617(3) 0.0385(15) Uani 1 1 d D . .
C64 C 0.3213(4) 0.2011(3) -0.0796(3) 0.0295(13) Uani 1 1 d . . .
C65 C 0.3330(4) 0.4342(4) -0.0898(4) 0.0391(15) Uani 1 1 d . . .
H65 H 0.3230 0.4050 -0.1281 0.047 Uiso 1 1 calc R . .
C66 C 0.3603(4) 0.5150(4) -0.1276(4) 0.0471(17) Uani 1 1 d . . .
H66 H 0.3684 0.5412 -0.1902 0.057 Uiso 1 1 calc R . .
C67 C 0.3754(4) 0.5560(4) -0.0736(4) 0.0445(16) Uani 1 1 d . . .
H67 H 0.3929 0.6129 -0.0974 0.053 Uiso 1 1 calc R . .
C69 C 0.3837(4) 0.5495(4) 0.0797(4) 0.0436(16) Uani 1 1 d . . .
H69 H 0.4004 0.6066 0.0594 0.052 Uiso 1 1 calc R . .
C70 C 0.3784(4) 0.5042(4) 0.1660(4) 0.0408(15) Uani 1 1 d . . .
H70 H 0.3905 0.5308 0.2053 0.049 Uiso 1 1 calc R . .
C72 C 0.3555(4) 0.3646(4) 0.2879(3) 0.0372(15) Uani 1 1 d . . .
H72 H 0.3691 0.3872 0.3294 0.045 Uiso 1 1 calc R . .
C73 C 0.3367(4) 0.2822(4) 0.3137(3) 0.0429(16) Uani 1 1 d . . .
H73 H 0.3380 0.2454 0.3725 0.051 Uiso 1 1 calc R . .
C74 C 0.3156(4) 0.2523(4) 0.2523(3) 0.0359(14) Uani 1 1 d . . .
H74 H 0.3016 0.1941 0.2703 0.043 Uiso 1 1 calc R . .
C75 C 0.3347(3) 0.3831(3) 0.1420(3) 0.0251(12) Uani 1 1 d . . .
C71 C 0.3554(3) 0.4183(4) 0.2003(3) 0.0287(13) Uani 1 1 d . . .
C68 C 0.3651(4) 0.5140(3) 0.0188(4) 0.0325(13) Uani 1 1 d . . .
C76 C 0.3384(3) 0.4327(3) 0.0509(3) 0.0268(12) Uani 1 1 d . . .
O1 O 0.5791(2) 0.1442(2) 0.59183(19) 0.0284(9) Uani 1 1 d . A .
H1A H 0.5888 0.1905 0.5990 0.043 Uiso 1 1 calc R . .
O2 O 0.3580(3) 0.3385(2) 0.5422(3) 0.0543(12) Uani 1 1 d . A .
H2B H 0.3003 0.3409 0.5514 0.081 Uiso 1 1 calc R . .
O3 O 0.1507(2) 0.3270(2) 0.5901(2) 0.0312(9) Uani 1 1 d . A .
H3A H 0.1208 0.3526 0.6319 0.047 Uiso 1 1 calc R . .
O4 O 0.2402(2) 0.1456(2) 0.5594(2) 0.0283(8) Uani 1 1 d . A .
H4 H 0.1968 0.1833 0.5829 0.042 Uiso 1 1 calc R . .
O5 O 0.7041(9) 0.2280(8) 0.1540(7) 0.0312(7) Uani 0.274(3) 1 d P A 1
O6 O 0.5418(10) 0.2293(9) 0.1782(8) 0.0312(7) Uani 0.274(3) 1 d P A 1
O7 O 0.6692(10) 0.0809(9) 0.1882(8) 0.0312(7) Uani 0.274(3) 1 d P A 1
O5' O 0.7263(3) 0.1137(3) 0.1724(3) 0.0312(7) Uani 0.726(3) 1 d P A 2
O6' O 0.5860(4) 0.2479(3) 0.1644(3) 0.0312(7) Uani 0.726(3) 1 d P A 2
O7' O 0.5669(3) 0.0915(3) 0.2164(3) 0.0312(7) Uani 0.726(3) 1 d P A 2
O8 O 0.5637(3) 0.6540(2) 0.2726(3) 0.0462(11) Uani 1 1 d . . .
O9 O 0.3943(2) 0.7449(2) 0.3281(2) 0.0319(9) Uani 1 1 d . . .
O10 O 0.4434(3) 0.6735(2) 0.1996(2) 0.0448(11) Uani 1 1 d . . .
O11 O 0.1093(3) 0.6045(3) 0.2024(3) 0.0618(13) Uani 1 1 d . . .
O12 O -0.0521(3) 0.5818(2) 0.2788(2) 0.0430(10) Uani 1 1 d . . .
O13 O 0.0738(3) 0.4728(2) 0.1930(2) 0.0457(11) Uani 1 1 d . . .
O14 O 0.1473(4) -0.0031(3) 0.2701(3) 0.0801(17) Uani 1 1 d . . .
O15 O 0.2503(3) 0.0972(3) 0.1838(2) 0.0605(13) Uani 1 1 d . . .
O16 O 0.0730(2) 0.1597(2) 0.2431(2) 0.0307(9) Uani 1 1 d . . .
O17 O 0.1324(2) 0.3110(2) 0.1443(2) 0.0342(9) Uani 1 1 d . . .
O1W O 0.1842(3) 0.8115(3) 0.3807(2) 0.0484(11) Uani 1 1 d . . .
H17B H 0.0963 0.2707 0.1908 0.058 Uiso 1 1 d R . .
H17A H 0.1063 0.3547 0.1764 0.058 Uiso 1 1 d R . .
H1WB H 0.2455 0.7948 0.3533 0.058 Uiso 1 1 d R . .
H1WA H 0.1838 0.8642 0.3464 0.058 Uiso 1 1 d 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 O5 1.969(13) . ?
Cu1 N1 1.982(4) . ?
Cu1 N4 2.000(4) . ?
Cu1 O5' 2.041(5) . ?
Cu1 N2 2.098(4) . ?
Cu1 N3 2.234(4) . ?
Cu2 N5 1.970(4) . ?
Cu2 N8 1.972(4) . ?
Cu2 O17 2.148(3) . ?
Cu2 N6 2.172(5) . ?
Cu2 N7 2.202(4) . ?
S1 O7 1.344(13) . ?
S1 O6' 1.410(5) . ?
S1 O6 1.488(14) . ?
S1 O7' 1.498(5) . ?
S1 O5' 1.580(5) . ?
S1 C3 1.773(4) . ?
S1 O5 1.773(12) . ?
S2 O10 1.424(3) . ?
S2 O8 1.476(4) . ?
S2 O9 1.574(4) . ?
S2 C9 1.773(5) . ?
S3 O11 1.416(4) . ?
S3 O13 1.481(4) . ?
S3 O12 1.562(4) . ?
S3 C15 1.769(5) . ?
S4 O14 1.400(4) . ?
S4 O16 1.521(4) . ?
S4 O15 1.548(4) . ?
S4 C21 1.771(5) . ?
N1 C29 1.331(6) . ?
N1 C40 1.349(6) . ?
N2 C36 1.338(6) . ?
N2 C37 1.366(6) . ?
N3 C41 1.337(6) . ?
N3 C52 1.381(5) . ?
N4 C48 1.329(6) . ?
N4 C49 1.476(6) . ?
N5 C53 1.368(6) . ?
N5 C64 1.457(6) . ?
N6 C62 1.356(6) . ?
N6 C63 1.370(6) . ?
N7 C76 1.334(6) . ?
N7 C65 1.339(6) . ?
N8 C74 1.325(6) . ?
N8 C75 1.348(6) . ?
C1 C2 1.392(6) . ?
C1 C25 1.427(6) . ?
C1 C24 1.523(6) . ?
C2 C3 1.406(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.419(6) . ?
C4 C5 1.405(6) . ?
C4 H4A 0.9500 . ?
C5 C25 1.407(6) . ?
C5 C6 1.541(6) . ?
C6 C7 1.558(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.384(6) . ?
C7 C26 1.458(7) . ?
C8 C9 1.449(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.438(7) . ?
C10 C11 1.380(6) . ?
C10 H10A 0.9500 . ?
C11 C26 1.454(7) . ?
C11 C12 1.586(7) . ?
C12 C13 1.473(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.377(6) . ?
C13 C27 1.387(6) . ?
C14 C15 1.348(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.368(6) . ?
C16 C17 1.383(6) . ?
C16 H16A 0.9500 . ?
C17 C27 1.342(6) . ?
C17 C18 1.504(6) . ?
C18 C19 1.635(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.363(6) . ?
C19 C28 1.439(6) . ?
C20 C21 1.478(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.419(6) . ?
C22 C23 1.345(6) . ?
C22 H22 0.9500 . ?
C23 C28 1.518(6) . ?
C23 C24 1.571(6) 2_656 ?
C24 C23 1.571(6) 2_656 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O1 1.368(5) . ?
C26 O2 1.362(5) . ?
C27 O3 1.385(5) . ?
C28 O4 1.344(5) . ?
C29 C30 1.400(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.351(7) . ?
C30 H30A 0.9500 . ?
C31 C39 1.402(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.344(7) . ?
C32 C39 1.420(7) . ?
C32 H32A 0.9500 . ?
C33 C38 1.440(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.373(7) . ?
C34 C38 1.413(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.372(7) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.383(7) . ?
C37 C40 1.438(6) . ?
C39 C40 1.404(6) . ?
C41 C42 1.502(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(6) . ?
C42 H42A 0.9500 . ?
C43 C51 1.408(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.353(7) . ?
C44 C51 1.453(6) . ?
C44 H44A 0.9500 . ?
C45 C50 1.544(7) . ?
C45 H45A 0.9500 . ?
C46 C50 1.405(7) . ?
C46 C47 1.484(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.405(6) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.427(6) . ?
C49 C52 1.436(7) . ?
C51 C52 1.506(7) . ?
C53 C54 1.364(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.498(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.440(8) . ?
C55 H55 0.9500 . ?
C57 C58 1.363(8) . ?
C57 C56 1.554(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.415(7) . ?
C58 H58 0.9500 . ?
C60 C61 1.396(8) . ?
C60 C59 1.426(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.490(8) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.447(7) . ?
C63 C59 1.504(7) . ?
C56 C64 1.413(7) . ?
C65 C66 1.369(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.345(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.412(7) . ?
C67 H67 0.9500 . ?
C69 C70 1.344(7) . ?
C69 C68 1.407(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.412(7) . ?
C70 H70 0.9500 . ?
C72 C73 1.338(7) . ?
C72 C71 1.406(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.375(7) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C71 1.385(6) . ?
C75 C76 1.428(6) . ?
C68 C76 1.370(7) . ?
O1 H1A 0.8400 . ?
O2 H2B 0.8400 . ?
O3 H3A 0.8400 . ?
O4 H4 0.8400 . ?
O17 H17B 0.9668 . ?
O17 H17A 0.9236 . ?
O1W H1WB 0.9061 . ?
O1W H1WA 0.8501 . ?

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
O5 Cu1 N1 86.0(3) . . ?
O5 Cu1 N4 95.6(3) . . ?
N1 Cu1 N4 177.97(17) . . ?
O5 Cu1 O5' 50.1(4) . . ?
N1 Cu1 O5' 87.23(16) . . ?
N4 Cu1 O5' 94.77(17) . . ?
O5 Cu1 N2 86.3(4) . . ?
N1 Cu1 N2 81.29(16) . . ?
N4 Cu1 N2 97.45(16) . . ?
O5' Cu1 N2 135.67(18) . . ?
O5 Cu1 N3 172.2(3) . . ?
N1 Cu1 N3 100.92(16) . . ?
N4 Cu1 N3 77.65(16) . . ?
O5' Cu1 N3 125.82(17) . . ?
N2 Cu1 N3 98.43(15) . . ?
N5 Cu2 N8 172.81(16) . . ?
N5 Cu2 O17 92.89(16) . . ?
N8 Cu2 O17 88.42(15) . . ?
N5 Cu2 N6 79.19(17) . . ?
N8 Cu2 N6 101.53(17) . . ?
O17 Cu2 N6 161.55(15) . . ?
N5 Cu2 N7 92.78(16) . . ?
N8 Cu2 N7 80.04(16) . . ?
O17 Cu2 N7 103.46(15) . . ?
N6 Cu2 N7 93.62(16) . . ?
O7 S1 O6' 136.8(5) . . ?
O7 S1 O6 132.1(7) . . ?
O6' S1 O6 30.3(5) . . ?
O7 S1 O7' 61.8(6) . . ?
O6' S1 O7' 114.6(3) . . ?
O6 S1 O7' 86.3(5) . . ?
O7 S1 O5' 42.0(5) . . ?
O6' S1 O5' 117.4(3) . . ?
O6 S1 O5' 139.7(5) . . ?
O7' S1 O5' 103.7(3) . . ?
O7 S1 C3 116.3(5) . . ?
O6' S1 C3 106.4(3) . . ?
O6 S1 C3 104.8(5) . . ?
O7' S1 C3 103.7(2) . . ?
O5' S1 C3 110.3(2) . . ?
O7 S1 O5 100.7(7) . . ?
O6' S1 O5 63.5(5) . . ?
O6 S1 O5 93.7(7) . . ?
O7' S1 O5 153.8(4) . . ?
O5' S1 O5 60.6(5) . . ?
C3 S1 O5 101.6(4) . . ?
O10 S2 O8 109.7(2) . . ?
O10 S2 O9 112.1(2) . . ?
O8 S2 O9 118.0(2) . . ?
O10 S2 C9 108.5(2) . . ?
O8 S2 C9 104.6(2) . . ?
O9 S2 C9 103.0(2) . . ?
O11 S3 O13 110.1(3) . . ?
O11 S3 O12 112.5(3) . . ?
O13 S3 O12 115.0(2) . . ?
O11 S3 C15 110.1(2) . . ?
O13 S3 C15 105.1(2) . . ?
O12 S3 C15 103.4(2) . . ?
O14 S4 O16 115.4(3) . . ?
O14 S4 O15 108.3(3) . . ?
O16 S4 O15 115.2(2) . . ?
O14 S4 C21 108.0(2) . . ?
O16 S4 C21 101.7(2) . . ?
O15 S4 C21 107.5(2) . . ?
C29 N1 C40 117.2(4) . . ?
C29 N1 Cu1 127.9(3) . . ?
C40 N1 Cu1 114.8(3) . . ?
C36 N2 C37 118.0(4) . . ?
C36 N2 Cu1 132.1(4) . . ?
C37 N2 Cu1 110.0(3) . . ?
C41 N3 C52 112.2(4) . . ?
C41 N3 Cu1 132.0(3) . . ?
C52 N3 Cu1 115.6(3) . . ?
C48 N4 C49 120.7(4) . . ?
C48 N4 Cu1 123.6(4) . . ?
C49 N4 Cu1 115.8(3) . . ?
C53 N5 C64 120.7(4) . . ?
C53 N5 Cu2 124.4(4) . . ?
C64 N5 Cu2 114.3(3) . . ?
C62 N6 C63 111.7(5) . . ?
C62 N6 Cu2 132.4(4) . . ?
C63 N6 Cu2 115.9(4) . . ?
C76 N7 C65 117.9(4) . . ?
C76 N7 Cu2 108.8(3) . . ?
C65 N7 Cu2 133.3(4) . . ?
C74 N8 C75 119.5(4) . . ?
C74 N8 Cu2 126.0(3) . . ?
C75 N8 Cu2 114.4(3) . . ?
C2 C1 C25 119.6(4) . . ?
C2 C1 C24 119.4(4) . . ?
C25 C1 C24 121.0(4) . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 S1 116.9(4) . . ?
C4 C3 S1 124.2(3) . . ?
C5 C4 C3 122.8(4) . . ?
C5 C4 H4A 118.6 . . ?
C3 C4 H4A 118.6 . . ?
C4 C5 C25 116.5(4) . . ?
C4 C5 C6 121.8(4) . . ?
C25 C5 C6 121.7(4) . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6A 107.1 . . ?
C7 C6 H6A 107.1 . . ?
C5 C6 H6B 107.1 . . ?
C7 C6 H6B 107.1 . . ?
H6A C6 H6B 106.8 . . ?
C8 C7 C26 116.5(5) . . ?
C8 C7 C6 120.7(5) . . ?
C26 C7 C6 122.7(4) . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 S2 117.8(4) . . ?
C8 C9 S2 120.2(4) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C26 116.5(5) . . ?
C10 C11 C12 117.9(5) . . ?
C26 C11 C12 125.5(4) . . ?
C13 C12 C11 111.6(4) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C27 119.7(4) . . ?
C14 C13 C12 118.7(5) . . ?
C27 C13 C12 121.6(4) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 S3 119.4(4) . . ?
C16 C15 S3 121.1(4) . . ?
C15 C16 C17 122.3(4) . . ?
C15 C16 H16A 118.8 . . ?
C17 C16 H16A 118.8 . . ?
C27 C17 C16 117.5(4) . . ?
C27 C17 C18 121.3(4) . . ?
C16 C17 C18 121.2(4) . . ?
C17 C18 C19 109.3(4) . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C28 113.7(4) . . ?
C20 C19 C18 119.5(4) . . ?
C28 C19 C18 126.4(4) . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 124.5(4) . . ?
C22 C21 S4 114.3(4) . . ?
C20 C21 S4 120.5(4) . . ?
C23 C22 C21 116.4(4) . . ?
C23 C22 H22 121.8 . . ?
C21 C22 H22 121.8 . . ?
C22 C23 C28 119.1(4) . . ?
C22 C23 C24 116.1(4) . 2_656 ?
C28 C23 C24 124.7(4) . 2_656 ?
C1 C24 C23 114.8(4) . 2_656 ?
C1 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 2_656 . ?
C1 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 2_656 . ?
H24A C24 H24B 107.5 . . ?
O1 C25 C5 122.5(4) . . ?
O1 C25 C1 115.5(4) . . ?
C5 C25 C1 122.0(4) . . ?
O2 C26 C11 120.2(5) . . ?
O2 C26 C7 115.2(5) . . ?
C11 C26 C7 124.7(4) . . ?
C17 C27 O3 117.0(4) . . ?
C17 C27 C13 121.3(4) . . ?
O3 C27 C13 121.5(4) . . ?
O4 C28 C19 118.3(4) . . ?
O4 C28 C23 116.9(4) . . ?
C19 C28 C23 124.8(4) . . ?
N1 C29 C30 123.2(5) . . ?
N1 C29 H29A 118.4 . . ?
C30 C29 H29A 118.4 . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C39 119.1(4) . . ?
C30 C31 H31A 120.5 . . ?
C39 C31 H31A 120.5 . . ?
C33 C32 C39 121.9(5) . . ?
C33 C32 H32A 119.0 . . ?
C39 C32 H32A 119.0 . . ?
C32 C33 C38 120.5(5) . . ?
C32 C33 H33A 119.7 . . ?
C38 C33 H33A 119.7 . . ?
C35 C34 C38 121.8(5) . . ?
C35 C34 H34A 119.1 . . ?
C38 C34 H34A 119.1 . . ?
C36 C35 C34 118.0(5) . . ?
C36 C35 H35A 121.0 . . ?
C34 C35 H35A 121.0 . . ?
N2 C36 C35 123.1(5) . . ?
N2 C36 H36A 118.4 . . ?
C35 C36 H36A 118.4 . . ?
N2 C37 C38 123.7(4) . . ?
N2 C37 C40 117.2(4) . . ?
C38 C37 C40 119.0(4) . . ?
C37 C38 C34 115.3(5) . . ?
C37 C38 C33 119.5(5) . . ?
C34 C38 C33 125.2(5) . . ?
C31 C39 C40 117.9(5) . . ?
C31 C39 C32 124.1(4) . . ?
C40 C39 C32 118.0(4) . . ?
N1 C40 C39 123.0(4) . . ?
N1 C40 C37 116.3(4) . . ?
C39 C40 C37 120.7(4) . . ?
N3 C41 C42 124.4(4) . . ?
N3 C41 H41A 117.8 . . ?
C42 C41 H41A 117.8 . . ?
C43 C42 C41 122.9(5) . . ?
C43 C42 H42A 118.5 . . ?
C41 C42 H42A 118.5 . . ?
C42 C43 C51 114.9(5) . . ?
C42 C43 H43A 122.6 . . ?
C51 C43 H43A 122.6 . . ?
C45 C44 C51 116.2(5) . . ?
C45 C44 H44A 121.9 . . ?
C51 C44 H44A 121.9 . . ?
C44 C45 C50 123.6(5) . . ?
C44 C45 H45A 118.2 . . ?
C50 C45 H45A 118.2 . . ?
C50 C46 C47 122.4(4) . . ?
C50 C46 H46A 118.8 . . ?
C47 C46 H46A 118.8 . . ?
C48 C47 C46 121.3(5) . . ?
C48 C47 H47A 119.4 . . ?
C46 C47 H47A 119.4 . . ?
N4 C48 C47 118.3(5) . . ?
N4 C48 H48A 120.9 . . ?
C47 C48 H48A 120.9 . . ?
C50 C49 C52 116.2(5) . . ?
C50 C49 N4 124.8(5) . . ?
C52 C49 N4 119.0(4) . . ?
C46 C50 C49 112.5(5) . . ?
C46 C50 C45 126.8(4) . . ?
C49 C50 C45 120.7(5) . . ?
C43 C51 C44 119.5(5) . . ?
C43 C51 C52 118.4(4) . . ?
C44 C51 C52 122.1(5) . . ?
N3 C52 C49 111.6(4) . . ?
N3 C52 C51 127.2(4) . . ?
C49 C52 C51 121.2(4) . . ?
C54 C53 N5 118.9(6) . . ?
C54 C53 H53 120.6 . . ?
N5 C53 H53 120.6 . . ?
C53 C54 C55 120.2(6) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 123.6(5) . . ?
C56 C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
C58 C57 C56 123.4(5) . . ?
C58 C57 H57 118.3 . . ?
C56 C57 H57 118.3 . . ?
C57 C58 C59 116.7(6) . . ?
C57 C58 H58 121.6 . . ?
C59 C58 H58 121.6 . . ?
C61 C60 C59 113.1(6) . . ?
C61 C60 H60 123.4 . . ?
C59 C60 H60 123.4 . . ?
C60 C61 C62 123.1(6) . . ?
C60 C61 H61 118.5 . . ?
C62 C61 H61 118.5 . . ?
N6 C62 C61 125.4(5) . . ?
N6 C62 H62 117.3 . . ?
C61 C62 H62 117.3 . . ?
N6 C63 C64 110.6(5) . . ?
N6 C63 C59 126.7(5) . . ?
C64 C63 C59 122.7(5) . . ?
C58 C59 C60 118.5(6) . . ?
C58 C59 C63 121.5(5) . . ?
C60 C59 C63 120.0(5) . . ?
C64 C56 C55 110.7(5) . . ?
C64 C56 C57 120.7(5) . . ?
C55 C56 C57 128.6(5) . . ?
C56 C64 C63 114.9(5) . . ?
C56 C64 N5 125.8(5) . . ?
C63 C64 N5 119.4(4) . . ?
N7 C65 C66 123.9(6) . . ?
N7 C65 H65 118.0 . . ?
C66 C65 H65 118.0 . . ?
C67 C66 C65 118.2(5) . . ?
C67 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C66 C67 C68 119.4(5) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C70 C69 C68 121.4(5) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C69 C70 C71 122.2(5) . . ?
C69 C70 H70 118.9 . . ?
C71 C70 H70 118.9 . . ?
C73 C72 C71 121.1(5) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C72 C73 C74 117.9(5) . . ?
C72 C73 H73 121.1 . . ?
C74 C73 H73 121.1 . . ?
N8 C74 C73 123.2(5) . . ?
N8 C74 H74 118.4 . . ?
C73 C74 H74 118.4 . . ?
N8 C75 C71 120.7(4) . . ?
N8 C75 C76 119.2(4) . . ?
C71 C75 C76 120.1(5) . . ?
C75 C71 C72 117.7(5) . . ?
C75 C71 C70 117.3(5) . . ?
C72 C71 C70 125.0(5) . . ?
C76 C68 C69 117.8(5) . . ?
C76 C68 C67 118.6(5) . . ?
C69 C68 C67 123.6(5) . . ?
N7 C76 C68 121.9(5) . . ?
N7 C76 C75 116.9(4) . . ?
C68 C76 C75 121.1(5) . . ?
C25 O1 H1A 109.5 . . ?
C26 O2 H2B 109.5 . . ?
C27 O3 H3A 109.5 . . ?
C28 O4 H4 109.5 . . ?
S1 O5 Cu1 121.0(7) . . ?
S1 O5' Cu1 127.8(3) . . ?
Cu2 O17 H17B 122.9 . . ?
Cu2 O17 H17A 129.1 . . ?
H17B O17 H17A 89.6 . . ?
H1WB O1W H1WA 88.8 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.092

