# 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

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

_publ_section_title              
;
Metal-induced Conformation Control of Water-soluble
Sulfonylcalix[4]arenetetrasulfonate
;
loop_
_publ_author_name
'Wuping Liao.'
'Yanfeng Bi.'
'Yanling Li.'
'Deqian Li.'
'Ya-Bing Liu.'
;
Xiao-Fei Wang
;
'Hong-Jie Zhang.'

####end

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 672460'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Cu4 (C12H8N2)6 (C24H8S8O24) 4.49H2O'
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu4 [C12H8N2]6 [C24H8S8O24] 4.49H2O'
_chemical_formula_sum            'C96 H64.99 Cu4 N12 O28.49 S8'
_chemical_formula_weight         2353.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   23.405(6)
_cell_length_b                   13.707(6)
_cell_length_c                   30.577(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.075(8)
_cell_angle_gamma                90.00
_cell_volume                     9795(6)
_cell_formula_units_Z            4
_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          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4788
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7493
_exptl_absorpt_correction_T_max  0.8289
_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 AXS Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35744
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         26.23
_reflns_number_total             9735
_reflns_number_gt                5659
_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.
;

_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)+(0.0963P)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         9735
_refine_ls_number_parameters     668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_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 0.42343(3) 0.32064(4) 0.180392(19) 0.03477(19) Uani 1 1 d . . .
Cu2 Cu 0.25469(3) 0.64496(5) 0.37196(2) 0.0486(2) Uani 1 1 d . . .
S1 S 0.36980(8) 0.05740(10) 0.38931(5) 0.0491(4) Uani 1 1 d . . .
S2 S 0.38884(7) 0.54988(10) 0.39905(4) 0.0428(4) Uani 1 1 d . . .
S3 S 0.5000 0.02962(12) 0.2500 0.0379(5) Uani 1 2 d S . .
S4 S 0.33560(6) 0.32017(8) 0.25891(4) 0.0317(3) Uani 1 1 d . . .
S5 S 0.5000 0.60641(12) 0.2500 0.0360(5) Uani 1 2 d S . .
N1 N 0.43634(19) 0.2321(3) 0.12914(14) 0.0426(11) Uani 1 1 d . . .
N2 N 0.4208(2) 0.4209(3) 0.13242(14) 0.0461(12) Uani 1 1 d . . .
N3 N 0.2276(2) 0.5813(3) 0.31514(15) 0.0440(11) Uani 1 1 d . . .
N4 N 0.3072(2) 0.7134(3) 0.33357(14) 0.0399(11) Uani 1 1 d . . .
N5 N 0.2115(2) 0.5683(3) 0.41389(15) 0.0478(12) Uani 1 1 d . . .
N6 N 0.22717(19) 0.7583(3) 0.40833(14) 0.0413(11) Uani 1 1 d . . .
C1 C 0.4220(2) 0.1810(3) 0.25566(15) 0.0323(12) Uani 1 1 d . . .
C2 C 0.4506(2) 0.1014(3) 0.27704(15) 0.0314(11) Uani 1 1 d . . .
C3 C 0.4366(2) 0.0668(3) 0.31785(16) 0.0363(13) Uani 1 1 d . . .
H3 H 0.4577 0.0162 0.3310 0.044 Uiso 1 1 calc R . .
C4 C 0.3915(2) 0.1070(4) 0.33895(15) 0.0366(12) Uani 1 1 d . . .
C5 C 0.3613(2) 0.1832(3) 0.31928(16) 0.0365(12) Uani 1 1 d . . .
H5 H 0.3312 0.2113 0.3335 0.044 Uiso 1 1 calc R . .
C6 C 0.3752(2) 0.2188(3) 0.27835(15) 0.0300(11) Uani 1 1 d . . .
C7 C 0.4226(2) 0.4563(3) 0.25724(15) 0.0281(11) Uani 1 1 d . . .
C8 C 0.3768(2) 0.4181(3) 0.28045(15) 0.0309(11) Uani 1 1 d . . .
C9 C 0.3658(2) 0.4477(3) 0.32304(15) 0.0315(11) Uani 1 1 d . . .
H9 H 0.3358 0.4197 0.3374 0.038 Uiso 1 1 calc R . .
C10 C 0.3991(2) 0.5181(3) 0.34364(16) 0.0339(12) Uani 1 1 d . . .
C11 C 0.4423(2) 0.5623(3) 0.32163(16) 0.0335(12) Uani 1 1 d . . .
H11 H 0.4646 0.6109 0.3352 0.040 Uiso 1 1 calc R . .
C12 C 0.4521(2) 0.5337(3) 0.27900(16) 0.0314(12) Uani 1 1 d . . .
C13 C 0.4430(3) 0.1351(4) 0.1287(2) 0.0571(17) Uani 1 1 d . . .
H13 H 0.4363 0.0990 0.1537 0.068 Uiso 1 1 calc R . .
C14 C 0.4598(3) 0.0878(5) 0.0914(2) 0.071(2) Uani 1 1 d . . .
H14 H 0.4644 0.0204 0.0917 0.085 Uiso 1 1 calc R . .
C15 C 0.4696(3) 0.1381(7) 0.0547(2) 0.079(2) Uani 1 1 d . . .
H15 H 0.4814 0.1055 0.0301 0.095 Uiso 1 1 calc R . .
C16 C 0.4695(3) 0.3023(7) 0.0163(2) 0.082(3) Uani 1 1 d . . .
H16 H 0.4833 0.2755 -0.0090 0.098 Uiso 1 1 calc R . .
C17 C 0.4576(3) 0.3958(7) 0.0169(2) 0.078(2) Uani 1 1 d . . .
H17 H 0.4599 0.4323 -0.0086 0.094 Uiso 1 1 calc R . .
C18 C 0.4287(3) 0.5411(6) 0.0601(3) 0.081(3) Uani 1 1 d . . .
H18 H 0.4305 0.5821 0.0360 0.098 Uiso 1 1 calc R . .
C19 C 0.4136(3) 0.5787(5) 0.0994(3) 0.079(2) Uani 1 1 d . . .
H19 H 0.4052 0.6446 0.1021 0.095 Uiso 1 1 calc R . .
C20 C 0.4111(3) 0.5155(5) 0.1354(2) 0.0612(18) Uani 1 1 d . . .
H20 H 0.4024 0.5413 0.1624 0.073 Uiso 1 1 calc R . .
C21 C 0.4357(3) 0.3852(4) 0.09362(17) 0.0462(14) Uani 1 1 d . . .
C22 C 0.4413(3) 0.4424(6) 0.05587(19) 0.0601(18) Uani 1 1 d . . .
C23 C 0.4454(2) 0.2819(5) 0.09202(17) 0.0469(14) Uani 1 1 d . . .
C24 C 0.4621(3) 0.2391(6) 0.0534(2) 0.0635(19) Uani 1 1 d . . .
C25 C 0.1846(3) 0.5192(4) 0.3057(2) 0.0521(15) Uani 1 1 d . . .
H25 H 0.1619 0.5003 0.3283 0.063 Uiso 1 1 calc R . .
C26 C 0.1720(3) 0.4814(4) 0.2643(2) 0.0530(16) Uani 1 1 d . . .
H26 H 0.1405 0.4409 0.2590 0.064 Uiso 1 1 calc R . .
C27 C 0.2067(3) 0.5045(4) 0.2312(2) 0.0543(17) Uani 1 1 d . . .
H27 H 0.2005 0.4762 0.2037 0.065 Uiso 1 1 calc R . .
C28 C 0.2886(3) 0.6056(5) 0.20626(19) 0.0562(17) Uani 1 1 d . . .
H28 H 0.2832 0.5826 0.1777 0.067 Uiso 1 1 calc R . .
C29 C 0.3307(3) 0.6701(4) 0.21602(19) 0.0539(17) Uani 1 1 d . . .
H29 H 0.3541 0.6905 0.1942 0.065 Uiso 1 1 calc R . .
C30 C 0.3841(3) 0.7722(4) 0.2727(2) 0.0485(15) Uani 1 1 d . . .
H30 H 0.4102 0.7922 0.2526 0.058 Uiso 1 1 calc R . .
C31 C 0.3889(3) 0.8061(4) 0.3153(2) 0.0505(15) Uani 1 1 d . . .
H31 H 0.4185 0.8481 0.3243 0.061 Uiso 1 1 calc R . .
C32 C 0.3487(3) 0.7762(4) 0.34469(19) 0.0489(15) Uani 1 1 d . . .
H32 H 0.3511 0.8011 0.3730 0.059 Uiso 1 1 calc R . .
C33 C 0.3030(2) 0.6788(4) 0.29163(17) 0.0381(13) Uani 1 1 d . . .
C34 C 0.3400(2) 0.7079(4) 0.25972(18) 0.0403(13) Uani 1 1 d . . .
C35 C 0.2597(2) 0.6083(4) 0.28174(17) 0.0391(13) Uani 1 1 d . . .
C36 C 0.2522(3) 0.5720(4) 0.23895(18) 0.0448(14) Uani 1 1 d . . .
C37 C 0.2061(3) 0.4717(5) 0.4160(2) 0.067(2) Uani 1 1 d . . .
H37 H 0.2185 0.4339 0.3932 0.081 Uiso 1 1 calc R . .
C38 C 0.1818(3) 0.4244(5) 0.4522(2) 0.073(2) Uani 1 1 d . . .
H38 H 0.1792 0.3568 0.4534 0.088 Uiso 1 1 calc R . .
C39 C 0.1624(3) 0.4813(5) 0.4851(2) 0.0658(19) Uani 1 1 d . . .
H39 H 0.1452 0.4519 0.5084 0.079 Uiso 1 1 calc R . .
C40 C 0.1519(3) 0.6464(5) 0.51795(19) 0.0593(18) Uani 1 1 d . . .
H40 H 0.1360 0.6206 0.5427 0.071 Uiso 1 1 calc R . .
C41 C 0.1589(3) 0.7431(5) 0.51473(19) 0.0582(17) Uani 1 1 d . . .
H41 H 0.1475 0.7830 0.5373 0.070 Uiso 1 1 calc R . .
C42 C 0.1922(3) 0.8876(5) 0.4723(2) 0.0555(16) Uani 1 1 d . . .
H42 H 0.1814 0.9314 0.4935 0.067 Uiso 1 1 calc R . .
C43 C 0.2166(3) 0.9200(4) 0.4355(2) 0.0572(17) Uani 1 1 d . . .
H43 H 0.2220 0.9865 0.4315 0.069 Uiso 1 1 calc R . .
C44 C 0.2334(3) 0.8543(4) 0.4039(2) 0.0495(15) Uani 1 1 d . . .
H44 H 0.2495 0.8783 0.3789 0.059 Uiso 1 1 calc R . .
C45 C 0.2006(2) 0.7249(4) 0.44450(16) 0.0391(13) Uani 1 1 d . . .
C46 C 0.1837(2) 0.7870(4) 0.47745(17) 0.0446(14) Uani 1 1 d . . .
C47 C 0.1928(2) 0.6232(4) 0.44754(17) 0.0405(13) Uani 1 1 d . . .
C48 C 0.1682(3) 0.5829(5) 0.48421(18) 0.0500(15) Uani 1 1 d . . .
O1 O 0.43856(16) 0.2106(2) 0.21824(11) 0.0403(9) Uani 1 1 d . . .
O2 O 0.43854(16) 0.4276(2) 0.21989(11) 0.0412(9) Uani 1 1 d . . .
O3 O 0.4043(3) -0.0278(3) 0.39694(16) 0.0926(18) Uani 1 1 d . . .
O4 O 0.3818(3) 0.1291(3) 0.42205(14) 0.098(2) Uani 1 1 d . . .
O5 O 0.3119(2) 0.0335(5) 0.38205(17) 0.116(2) Uani 1 1 d . . .
O6 O 0.32709(18) 0.5637(3) 0.40145(12) 0.0559(11) Uani 1 1 d . . .
O7 O 0.4092(2) 0.4691(3) 0.42573(12) 0.0647(12) Uani 1 1 d . . .
O8 O 0.4202(2) 0.6384(3) 0.40767(13) 0.0640(12) Uani 1 1 d . . .
O9 O 0.33331(16) 0.3222(2) 0.21145(11) 0.0400(9) Uani 1 1 d . . .
O10 O 0.28174(16) 0.3206(2) 0.27947(12) 0.0443(9) Uani 1 1 d . . .
O11 O 0.46700(17) 0.6606(2) 0.21747(13) 0.0519(11) Uani 1 1 d . . .
O12 O 0.46785(18) -0.0249(3) 0.21683(13) 0.0566(11) Uani 1 1 d . . .
O1W O 0.4867(4) 0.8199(6) 0.4106(3) 0.111(4) Uiso 0.719(17) 1 d P . .
O2W O 0.4146(6) 0.8515(10) 0.1454(4) 0.129(7) Uiso 0.526(18) 1 d P . .
O3W O 0.3213(7) 0.3094(10) 0.4312(5) 0.159(6) Uiso 0.567(17) 1 d P . .
O4W O 0.3618(9) 0.2996(13) 0.4671(7) 0.159(6) Uiso 0.43 1 d P . .


_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 O2 1.920(3) . ?
Cu1 O1 1.923(3) . ?
Cu1 N2 2.008(4) . ?
Cu1 N1 2.017(4) . ?
Cu1 O9 2.359(4) . ?
Cu2 N5 1.978(4) . ?
Cu2 N4 1.980(4) . ?
Cu2 N3 2.016(5) . ?
Cu2 N6 2.036(4) . ?
Cu2 O6 2.182(4) . ?
S1 O5 1.399(5) . ?
S1 O4 1.420(5) . ?
S1 O3 1.431(5) . ?
S1 C4 1.782(5) . ?
S2 O8 1.435(4) . ?
S2 O7 1.441(4) . ?
S2 O6 1.463(4) . ?
S2 C10 1.778(5) . ?
S3 O12 1.439(4) . ?
S3 O12 1.439(4) 2_655 ?
S3 C2 1.758(5) . ?
S3 C2 1.758(5) 2_655 ?
S4 O10 1.438(4) . ?
S4 O9 1.450(4) . ?
S4 C6 1.757(5) . ?
S4 C8 1.760(5) . ?
S5 O11 1.433(4) 2_655 ?
S5 O11 1.433(4) . ?
S5 C12 1.772(5) . ?
S5 C12 1.772(5) 2_655 ?
N1 C13 1.340(7) . ?
N1 C23 1.350(7) . ?
N2 C20 1.321(7) . ?
N2 C21 1.347(7) . ?
N3 C25 1.336(7) . ?
N3 C35 1.351(6) . ?
N4 C32 1.329(7) . ?
N4 C33 1.366(6) . ?
N5 C37 1.332(7) . ?
N5 C47 1.365(7) . ?
N6 C44 1.331(7) . ?
N6 C45 1.376(6) . ?
C1 O1 1.292(5) . ?
C1 C2 1.421(7) . ?
C1 C6 1.425(7) . ?
C2 C3 1.391(6) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(7) . ?
C5 C6 1.398(6) . ?
C5 H5 0.9300 . ?
C7 O2 1.282(5) . ?
C7 C12 1.414(7) . ?
C7 C8 1.417(6) . ?
C8 C9 1.401(6) . ?
C9 C10 1.371(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(7) . ?
C11 C12 1.392(6) . ?
C11 H11 0.9300 . ?
C13 C14 1.389(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.348(10) . ?
C14 H14 0.9300 . ?
C15 C24 1.395(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.313(11) . ?
C16 C24 1.445(10) . ?
C16 H16 0.9300 . ?
C17 C22 1.422(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(10) . ?
C18 C22 1.392(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.405(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.408(7) . ?
C21 C23 1.435(9) . ?
C23 C24 1.392(8) . ?
C25 C26 1.387(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(9) . ?
C26 H26 0.9300 . ?
C27 C36 1.422(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.345(9) . ?
C28 C36 1.423(8) . ?
C28 H28 0.9300 . ?
C29 C34 1.439(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(8) . ?
C30 C34 1.399(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.396(7) . ?
C33 C35 1.422(8) . ?
C35 C36 1.402(7) . ?
C37 C38 1.425(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(9) . ?
C38 H38 0.9300 . ?
C39 C48 1.400(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.340(9) . ?
C40 C48 1.418(8) . ?
C40 H40 0.9300 . ?
C41 C46 1.438(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.361(8) . ?
C42 C46 1.403(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.394(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.393(7) . ?
C45 C47 1.411(8) . ?
C47 C48 1.401(7) . ?
O3W O4W 1.42(2) . ?

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
O2 Cu1 O1 101.46(16) . . ?
O2 Cu1 N2 86.24(17) . . ?
O1 Cu1 N2 166.87(17) . . ?
O2 Cu1 N1 156.57(17) . . ?
O1 Cu1 N1 88.02(17) . . ?
N2 Cu1 N1 81.02(19) . . ?
O2 Cu1 O9 83.00(13) . . ?
O1 Cu1 O9 84.53(13) . . ?
N2 Cu1 O9 107.14(16) . . ?
N1 Cu1 O9 119.52(16) . . ?
N5 Cu2 N4 172.4(2) . . ?
N5 Cu2 N3 100.38(19) . . ?
N4 Cu2 N3 82.58(18) . . ?
N5 Cu2 N6 82.16(19) . . ?
N4 Cu2 N6 100.74(18) . . ?
N3 Cu2 N6 134.99(19) . . ?
N5 Cu2 O6 82.76(18) . . ?
N4 Cu2 O6 89.68(17) . . ?
N3 Cu2 O6 109.69(17) . . ?
N6 Cu2 O6 115.18(17) . . ?
O5 S1 O4 115.3(4) . . ?
O5 S1 O3 111.5(4) . . ?
O4 S1 O3 111.2(4) . . ?
O5 S1 C4 105.7(3) . . ?
O4 S1 C4 106.9(3) . . ?
O3 S1 C4 105.5(3) . . ?
O8 S2 O7 113.3(3) . . ?
O8 S2 O6 112.2(3) . . ?
O7 S2 O6 111.6(3) . . ?
O8 S2 C10 106.8(2) . . ?
O7 S2 C10 107.1(2) . . ?
O6 S2 C10 105.3(2) . . ?
O12 S3 O12 117.4(4) . 2_655 ?
O12 S3 C2 106.9(2) . . ?
O12 S3 C2 106.9(2) 2_655 . ?
O12 S3 C2 106.9(2) . 2_655 ?
O12 S3 C2 106.9(2) 2_655 2_655 ?
C2 S3 C2 111.9(3) . 2_655 ?
O10 S4 O9 116.8(2) . . ?
O10 S4 C6 108.3(2) . . ?
O9 S4 C6 110.2(2) . . ?
O10 S4 C8 108.0(2) . . ?
O9 S4 C8 110.5(2) . . ?
C6 S4 C8 102.0(2) . . ?
O11 S5 O11 117.6(3) 2_655 . ?
O11 S5 C12 106.0(2) 2_655 . ?
O11 S5 C12 107.9(2) . . ?
O11 S5 C12 107.9(2) 2_655 2_655 ?
O11 S5 C12 106.0(2) . 2_655 ?
C12 S5 C12 111.6(3) . 2_655 ?
C13 N1 C23 118.0(5) . . ?
C13 N1 Cu1 128.8(4) . . ?
C23 N1 Cu1 112.7(4) . . ?
C20 N2 C21 118.1(5) . . ?
C20 N2 Cu1 128.3(4) . . ?
C21 N2 Cu1 113.3(4) . . ?
C25 N3 C35 117.0(5) . . ?
C25 N3 Cu2 131.3(4) . . ?
C35 N3 Cu2 111.7(4) . . ?
C32 N4 C33 118.6(5) . . ?
C32 N4 Cu2 128.6(4) . . ?
C33 N4 Cu2 112.1(3) . . ?
C37 N5 C47 118.4(5) . . ?
C37 N5 Cu2 127.8(4) . . ?
C47 N5 Cu2 113.0(4) . . ?
C44 N6 C45 117.9(5) . . ?
C44 N6 Cu2 131.2(4) . . ?
C45 N6 Cu2 110.8(3) . . ?
O1 C1 C2 119.5(4) . . ?
O1 C1 C6 126.3(5) . . ?
C2 C1 C6 114.2(4) . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 S3 115.1(4) . . ?
C1 C2 S3 121.3(4) . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 S1 120.8(4) . . ?
C5 C4 S1 120.1(4) . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 S4 115.8(4) . . ?
C1 C6 S4 121.9(4) . . ?
O2 C7 C12 119.4(4) . . ?
O2 C7 C8 126.6(4) . . ?
C12 C7 C8 113.9(4) . . ?
C9 C8 C7 122.7(5) . . ?
C9 C8 S4 116.4(4) . . ?
C7 C8 S4 120.6(4) . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 S2 120.5(4) . . ?
C11 C10 S2 119.7(4) . . ?
C10 C11 C12 119.5(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 123.5(4) . . ?
C11 C12 S5 116.8(4) . . ?
C7 C12 S5 119.5(3) . . ?
N1 C13 C14 120.6(6) . . ?
N1 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C24 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C24 C15 H15 119.9 . . ?
C17 C16 C24 122.7(7) . . ?
C17 C16 H16 118.6 . . ?
C24 C16 H16 118.6 . . ?
C16 C17 C22 121.1(7) . . ?
C16 C17 H17 119.5 . . ?
C22 C17 H17 119.5 . . ?
C19 C18 C22 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C22 C18 H18 119.6 . . ?
C18 C19 C20 118.6(7) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N2 C20 C19 122.4(6) . . ?
N2 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N2 C21 C22 124.1(6) . . ?
N2 C21 C23 115.9(5) . . ?
C22 C21 C23 120.0(6) . . ?
C18 C22 C21 115.8(6) . . ?
C18 C22 C17 125.6(7) . . ?
C21 C22 C17 118.6(7) . . ?
N1 C23 C24 124.3(6) . . ?
N1 C23 C21 115.9(5) . . ?
C24 C23 C21 119.8(6) . . ?
C23 C24 C15 115.8(7) . . ?
C23 C24 C16 117.6(7) . . ?
C15 C24 C16 126.5(7) . . ?
N3 C25 C26 123.7(6) . . ?
N3 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C36 119.8(5) . . ?
C26 C27 H27 120.1 . . ?
C36 C27 H27 120.1 . . ?
C29 C28 C36 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C36 C28 H28 119.5 . . ?
C28 C29 C34 121.0(6) . . ?
C28 C29 H29 119.5 . . ?
C34 C29 H29 119.5 . . ?
C31 C30 C34 120.1(5) . . ?
C31 C30 H30 120.0 . . ?
C34 C30 H30 120.0 . . ?
C30 C31 C32 119.0(6) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
N4 C32 C31 122.3(5) . . ?
N4 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N4 C33 C34 122.8(5) . . ?
N4 C33 C35 116.7(5) . . ?
C34 C33 C35 120.5(5) . . ?
C33 C34 C30 117.2(5) . . ?
C33 C34 C29 118.5(5) . . ?
C30 C34 C29 124.3(5) . . ?
N3 C35 C36 124.2(5) . . ?
N3 C35 C33 116.4(5) . . ?
C36 C35 C33 119.4(5) . . ?
C35 C36 C27 116.2(6) . . ?
C35 C36 C28 119.5(6) . . ?
C27 C36 C28 124.4(6) . . ?
N5 C37 C38 122.2(6) . . ?
N5 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C39 C38 C37 118.2(6) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
C38 C39 C48 121.1(5) . . ?
C38 C39 H39 119.4 . . ?
C48 C39 H39 119.4 . . ?
C41 C40 C48 121.0(6) . . ?
C41 C40 H40 119.5 . . ?
C48 C40 H40 119.5 . . ?
C40 C41 C46 121.9(6) . . ?
C40 C41 H41 119.0 . . ?
C46 C41 H41 119.0 . . ?
C43 C42 C46 118.8(5) . . ?
C43 C42 H42 120.6 . . ?
C46 C42 H42 120.6 . . ?
C42 C43 C44 120.6(6) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
N6 C44 C43 122.1(5) . . ?
N6 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
N6 C45 C46 122.5(5) . . ?
N6 C45 C47 116.6(4) . . ?
C46 C45 C47 120.9(5) . . ?
C45 C46 C42 118.1(5) . . ?
C45 C46 C41 117.4(5) . . ?
C42 C46 C41 124.5(5) . . ?
N5 C47 C48 123.2(5) . . ?
N5 C47 C45 116.6(5) . . ?
C48 C47 C45 120.2(5) . . ?
C39 C48 C47 116.8(5) . . ?
C39 C48 C40 124.6(5) . . ?
C47 C48 C40 118.6(6) . . ?
C1 O1 Cu1 136.4(3) . . ?
C7 O2 Cu1 137.9(3) . . ?
S2 O6 Cu2 142.4(2) . . ?
S4 O9 Cu1 114.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.23
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.107

# Attachment 'Compound_1-5.CIF'

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 686608'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         H7Na[C24H8O24S8][C12H8N2]5[H2O]14.88
_chemical_formula_sum            'C84 H82.96 N10 Na O38.88 S8'
_chemical_formula_weight         2130.98

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'
Na Na 0.0362 0.0249 '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'

_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                   14.5485(16)
_cell_length_b                   17.3505(19)
_cell_length_c                   21.267(2)
_cell_angle_alpha                79.390(2)
_cell_angle_beta                 72.937(2)
_cell_angle_gamma                71.767(2)
_cell_volume                     4849.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6989
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.85

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8930
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_process_details   
; SADABS, Sheldrick, 1996
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39003
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16966
_reflns_number_gt                10171
_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.
During the refinement, the command 'omit 0 50' was used to omit the weak
reflections above 50 degree. The command 'isor' was used to restrain
the non-H atoms (O8 > o13, o16) for the NPD and ADP problems.
The atoms N7, N8, N9, N10 of the phenanthroline molecules share the sites
with C75, C76, C83 and C84, respectively, and refined with the fixed
occupation factors of 0.5. Both atoms
sharing a site such as N7 and C75 are refined with a same
displacement parameter. The atoms C85 > C96, N11 and N12 are refined with a
same displacement parameter to keep the refinement of phenanthroline stable.
Some isolated water molecules are refined with free variables.
;

_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)+(0.2000P)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         16966
_refine_ls_number_parameters     1203
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.1092
_refine_ls_wR_factor_ref         0.3472
_refine_ls_wR_factor_gt          0.3154
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.197
_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
Na1 Na 0.24289(19) 0.40299(17) 0.11564(12) 0.0308(6) Uani 1 1 d . . .
S1 S 0.68766(12) 0.29810(10) 0.16981(8) 0.0229(4) Uani 1 1 d . . .
S2 S 0.53146(13) 0.45221(11) 0.40075(8) 0.0274(4) Uani 1 1 d . . .
S3 S 0.63916(17) 0.72402(12) 0.26304(10) 0.0437(6) Uani 1 1 d . . .
S4 S 0.83280(12) 0.55929(10) 0.04245(7) 0.0239(4) Uani 1 1 d . . .
S5 S 0.28670(12) 0.39833(11) 0.27636(8) 0.0283(4) Uani 1 1 d . . .
S6 S 0.29072(18) 0.75589(15) 0.45310(12) 0.0581(7) Uani 1 1 d . . .
S7 S 0.49426(17) 0.80798(13) 0.04395(15) 0.0588(7) Uani 1 1 d . . .
S8 S 1.05573(14) 0.30582(12) 0.16797(9) 0.0343(5) Uani 1 1 d . . .
O1 O 0.6972(4) 0.3780(5) 0.2799(3) 0.068(2) Uani 1 1 d . . .
O2 O 0.6556(3) 0.5441(3) 0.2947(2) 0.0295(11) Uani 1 1 d . . .
O3 O 0.7816(4) 0.5767(3) 0.1859(2) 0.0350(12) Uani 1 1 d . . .
O4 O 0.6814(3) 0.4592(3) 0.0824(2) 0.0296(11) Uani 1 1 d . . .
O5 O 0.2856(4) 0.4073(3) 0.2079(2) 0.0364(12) Uani 1 1 d . . .
O6 O 0.2217(3) 0.4685(3) 0.3111(2) 0.0389(13) Uani 1 1 d . . .
O7 O 0.2718(4) 0.3205(3) 0.3115(2) 0.0400(13) Uani 1 1 d . . .
O8 O 0.2274(4) 0.7054(4) 0.4877(3) 0.071(2) Uani 1 1 d U . .
O9 O 0.3204(5) 0.7917(4) 0.4978(4) 0.080(2) Uani 1 1 d U . .
O10 O 0.2562(6) 0.8187(6) 0.4046(4) 0.116(3) Uani 1 1 d U . .
O11 O 0.4262(5) 0.8664(4) 0.0877(4) 0.080(2) Uani 1 1 d U . .
O12 O 0.5586(5) 0.8423(4) -0.0133(3) 0.073(2) Uani 1 1 d U . .
O13 O 0.4477(7) 0.7606(5) 0.0225(6) 0.116(3) Uani 1 1 d U . .
O14 O 1.1225(4) 0.2533(3) 0.1182(3) 0.0570(17) Uani 1 1 d . . .
O15 O 1.0939(3) 0.3720(3) 0.1713(2) 0.0341(12) Uani 1 1 d . . .
O16 O 1.0275(4) 0.2617(4) 0.2323(3) 0.0563(16) Uani 1 1 d U . .
O17 O 0.6481(3) 0.2919(3) 0.1168(2) 0.0275(11) Uani 1 1 d . . .
O18 O 0.7274(3) 0.2226(3) 0.2060(2) 0.0327(11) Uani 1 1 d . . .
O19 O 0.4510(4) 0.4361(3) 0.4544(2) 0.0367(12) Uani 1 1 d . . .
O20 O 0.6330(3) 0.4147(3) 0.4067(2) 0.0331(12) Uani 1 1 d . . .
O21 O 0.5952(5) 0.8101(3) 0.2627(3) 0.0625(19) Uani 1 1 d . . .
O22 O 0.7371(4) 0.6899(4) 0.2739(3) 0.0507(16) Uani 1 1 d . . .
O23 O 0.8145(3) 0.5596(3) -0.0207(2) 0.0288(11) Uani 1 1 d . . .
O24 O 0.9166(3) 0.5857(3) 0.0423(2) 0.0269(10) Uani 1 1 d . . .
O25 O 0.3642(4) 0.4637(3) 0.0437(2) 0.0330(11) Uani 1 1 d . . .
O26 O 0.3267(6) 0.2588(4) 0.1121(4) 0.109(3) Uani 1 1 d . . .
C1 C 0.5862(5) 0.3560(4) 0.2283(3) 0.0204(14) Uani 1 1 d . . .
C2 C 0.4912(5) 0.3607(4) 0.2259(3) 0.0241(15) Uani 1 1 d . . .
H2A H 0.4811 0.3401 0.1908 0.029 Uiso 1 1 calc R . .
C3 C 0.4093(5) 0.3961(4) 0.2760(3) 0.0240(15) Uani 1 1 d . . .
C4 C 0.4242(5) 0.4255(4) 0.3265(3) 0.0277(16) Uani 1 1 d . . .
H4A H 0.3683 0.4504 0.3598 0.033 Uiso 1 1 calc R . .
C5 C 0.5204(5) 0.4193(4) 0.3298(3) 0.0262(15) Uani 1 1 d . . .
C6 C 0.6040(5) 0.3845(4) 0.2803(3) 0.0294(16) Uani 1 1 d . . .
C7 C 0.5082(5) 0.5594(4) 0.3836(3) 0.0264(15) Uani 1 1 d . . .
C8 C 0.4212(5) 0.6089(5) 0.4208(3) 0.0346(18) Uani 1 1 d . . .
H8A H 0.3764 0.5854 0.4551 0.041 Uiso 1 1 calc R . .
C9 C 0.4011(6) 0.6927(5) 0.4072(4) 0.0403(19) Uani 1 1 d . . .
C10 C 0.4684(6) 0.7274(4) 0.3588(3) 0.0367(18) Uani 1 1 d . . .
H10A H 0.4554 0.7851 0.3509 0.044 Uiso 1 1 calc R . .
C11 C 0.5555(5) 0.6771(4) 0.3217(3) 0.0308(17) Uani 1 1 d . . .
C12 C 0.5785(5) 0.5902(4) 0.3314(3) 0.0294(16) Uani 1 1 d . . .
C13 C 0.6418(6) 0.6973(4) 0.1852(3) 0.0334(18) Uani 1 1 d . . .
C14 C 0.5731(6) 0.7509(5) 0.1526(4) 0.045(2) Uani 1 1 d . . .
H14A H 0.5231 0.7949 0.1738 0.054 Uiso 1 1 calc R . .
C15 C 0.5788(5) 0.7394(4) 0.0893(4) 0.0366(18) Uani 1 1 d . . .
C16 C 0.6550(5) 0.6779(4) 0.0564(4) 0.0316(16) Uani 1 1 d . . .
H16A H 0.6592 0.6714 0.0122 0.038 Uiso 1 1 calc R . .
C17 C 0.7248(5) 0.6262(4) 0.0889(3) 0.0268(15) Uani 1 1 d . . .
C18 C 0.7169(5) 0.6323(4) 0.1555(3) 0.0308(17) Uani 1 1 d . . .
C19 C 0.8433(5) 0.4618(4) 0.0855(3) 0.0213(14) Uani 1 1 d . . .
C20 C 0.9302(5) 0.4266(4) 0.1057(3) 0.0242(15) Uani 1 1 d . . .
H20A H 0.9809 0.4541 0.0942 0.029 Uiso 1 1 calc R . .
C21 C 0.9440(5) 0.3514(4) 0.1429(3) 0.0245(15) Uani 1 1 d . . .
C22 C 0.8670(5) 0.3135(4) 0.1616(3) 0.0256(15) Uani 1 1 d . . .
H22A H 0.8740 0.2629 0.1885 0.031 Uiso 1 1 calc R . .
C23 C 0.7803(5) 0.3504(4) 0.1405(3) 0.0199(14) Uani 1 1 d . . .
C24 C 0.7617(5) 0.4250(4) 0.1008(3) 0.0249(15) Uani 1 1 d . . .
N1 N 0.1651(4) 0.5717(4) 0.1367(3) 0.0341(14) Uani 1 1 d . . .
N2 N 0.3578(4) 0.5568(3) 0.1382(3) 0.0270(13) Uani 1 1 d . . .
C25 C 0.0704(6) 0.5839(5) 0.1357(4) 0.0406(19) Uani 1 1 d . . .
H25A H 0.0586 0.5612 0.1024 0.049 Uiso 1 1 calc R . .
C26 C -0.0120(6) 0.6273(5) 0.1798(5) 0.047(2) Uani 1 1 d . . .
H26A H -0.0777 0.6341 0.1761 0.057 Uiso 1 1 calc R . .
C27 C 0.0026(6) 0.6605(5) 0.2291(4) 0.051(2) Uani 1 1 d . . .
H27A H -0.0529 0.6893 0.2605 0.061 Uiso 1 1 calc R . .
C28 C 0.1252(6) 0.6830(5) 0.2803(4) 0.044(2) Uani 1 1 d . . .
H28A H 0.0722 0.7118 0.3131 0.053 Uiso 1 1 calc R . .
C29 C 0.2200(7) 0.6741(5) 0.2815(4) 0.043(2) Uani 1 1 d . . .
H29A H 0.2330 0.6965 0.3144 0.051 Uiso 1 1 calc R . .
C30 C 0.4026(6) 0.6192(5) 0.2300(4) 0.0398(19) Uani 1 1 d . . .
H30A H 0.4189 0.6420 0.2612 0.048 Uiso 1 1 calc R . .
C31 C 0.4769(6) 0.5766(5) 0.1841(4) 0.0368(18) Uani 1 1 d . . .
H31A H 0.5449 0.5678 0.1836 0.044 Uiso 1 1 calc R . .
C32 C 0.4513(5) 0.5456(4) 0.1371(3) 0.0311(16) Uani 1 1 d . . .
H32A H 0.5027 0.5160 0.1040 0.037 Uiso 1 1 calc R . .
C33 C 0.2792(5) 0.5985(4) 0.1852(3) 0.0251(15) Uani 1 1 d . . .
C34 C 0.3009(6) 0.6309(4) 0.2328(3) 0.0321(17) Uani 1 1 d . . .
C35 C 0.1009(5) 0.6512(4) 0.2321(4) 0.0338(17) Uani 1 1 d . . .
C36 C 0.1793(5) 0.6061(4) 0.1839(3) 0.0314(16) Uani 1 1 d . . .
N3 N -0.1534(6) 0.8715(5) 0.1328(4) 0.059(2) Uani 1 1 d . . .
N4 N 0.0168(7) 0.8631(4) 0.1657(4) 0.058(2) Uani 1 1 d . . .
C37 C -0.2367(9) 0.8771(6) 0.1169(6) 0.073(3) Uani 1 1 d . . .
H37A H -0.2984 0.9066 0.1431 0.087 Uiso 1 1 calc R . .
C38 C -0.2382(8) 0.8417(6) 0.0634(6) 0.072(3) Uani 1 1 d . . .
H38A H -0.2986 0.8487 0.0517 0.087 Uiso 1 1 calc R . .
C39 C -0.1443(8) 0.7944(6) 0.0272(5) 0.059(3) Uani 1 1 d . . .
H39A H -0.1419 0.7677 -0.0087 0.071 Uiso 1 1 calc R . .
C40 C 0.0371(8) 0.7446(5) 0.0084(4) 0.054(2) Uani 1 1 d . . .
H40A H 0.0415 0.7165 -0.0272 0.065 Uiso 1 1 calc R . .
C41 C 0.1206(7) 0.7421(5) 0.0230(4) 0.049(2) Uani 1 1 d . . .
H41A H 0.1832 0.7129 -0.0025 0.058 Uiso 1 1 calc R . .
C42 C 0.2044(7) 0.7815(5) 0.0939(5) 0.055(2) Uani 1 1 d . . .
H42A H 0.2687 0.7538 0.0693 0.066 Uiso 1 1 calc R . .
C43 C 0.1949(9) 0.8204(6) 0.1461(5) 0.065(3) Uani 1 1 d . . .
H43A H 0.2524 0.8202 0.1588 0.078 Uiso 1 1 calc R . .
C44 C 0.0999(10) 0.8606(6) 0.1808(5) 0.070(3) Uani 1 1 d . . .
H44A H 0.0943 0.8877 0.2173 0.084 Uiso 1 1 calc R . .
C45 C 0.0262(6) 0.8247(5) 0.1142(3) 0.0400(19) Uani 1 1 d . . .
C46 C 0.1182(7) 0.7827(5) 0.0768(4) 0.047(2) Uani 1 1 d . . .
C47 C -0.0583(7) 0.7875(5) 0.0441(4) 0.046(2) Uani 1 1 d . . .
C48 C -0.0634(6) 0.8286(5) 0.0983(4) 0.042(2) Uani 1 1 d . . .
N5 N -0.0200(4) 0.5020(4) 0.6539(3) 0.0332(14) Uani 1 1 d . . .
N6 N -0.0521(5) 0.4153(4) 0.5731(3) 0.0380(15) Uani 1 1 d . . .
C49 C -0.0085(6) 0.5441(5) 0.6962(4) 0.042(2) Uani 1 1 d . . .
H49A H -0.0640 0.5659 0.7310 0.051 Uiso 1 1 calc R . .
C50 C 0.0828(7) 0.5562(7) 0.6901(5) 0.070(3) Uani 1 1 d . . .
H50A H 0.0901 0.5865 0.7204 0.083 Uiso 1 1 calc R . .
C51 C 0.1611(7) 0.5255(7) 0.6416(5) 0.068(3) Uani 1 1 d . . .
H51A H 0.2243 0.5332 0.6382 0.081 Uiso 1 1 calc R . .
C52 C 0.2313(7) 0.4491(6) 0.5416(5) 0.065(3) Uani 1 1 d . . .
H52A H 0.2956 0.4558 0.5360 0.078 Uiso 1 1 calc R . .
C53 C 0.2165(6) 0.4092(6) 0.4988(5) 0.059(3) Uani 1 1 d . . .
H53A H 0.2704 0.3894 0.4625 0.071 Uiso 1 1 calc R . .
C54 C 0.1006(8) 0.3509(5) 0.4648(4) 0.055(2) Uani 1 1 d . . .
H54A H 0.1518 0.3287 0.4281 0.066 Uiso 1 1 calc R . .
C55 C 0.0098(8) 0.3405(5) 0.4775(4) 0.056(3) Uani 1 1 d . . .
H55A H -0.0043 0.3113 0.4495 0.068 Uiso 1 1 calc R . .
C56 C -0.0660(7) 0.3729(5) 0.5329(4) 0.050(2) Uani 1 1 d . . .
H56A H -0.1298 0.3637 0.5414 0.060 Uiso 1 1 calc R . .
C57 C 0.0401(5) 0.4258(4) 0.5600(3) 0.0331(17) Uani 1 1 d . . .
C58 C 0.1201(6) 0.3954(5) 0.5065(4) 0.047(2) Uani 1 1 d . . .
C59 C 0.1515(6) 0.4813(6) 0.5950(4) 0.051(2) Uani 1 1 d . . .
C60 C 0.0574(5) 0.4698(4) 0.6031(4) 0.0323(17) Uani 1 1 d . . .
N7 N 0.0988(7) 0.9375(5) -0.0621(4) 0.058(2) Uani 0.50 1 d P . .
N8 N 0.1067(7) 0.9995(5) 0.0276(4) 0.057(2) Uani 0.50 1 d P . .
C69 C 0.2002(8) 0.9065(5) -0.0797(5) 0.061(3) Uani 1 1 d . . .
C70 C 0.2576(8) 0.9201(6) -0.0425(5) 0.070(3) Uani 1 1 d . . .
C71 C 0.2097(10) 0.9655(6) 0.0100(5) 0.075(3) Uani 1 1 d . . .
C72 C 0.0521(7) 0.9842(4) -0.0086(4) 0.046(2) Uani 1 1 d . . .
C73 C 0.068(2) 1.0430(13) 0.0863(10) 0.077(7) Uani 0.50 1 d P . .
C74 C -0.0376(19) 1.0738(11) 0.1027(9) 0.063(6) Uani 0.50 1 d P . .
C75 C 0.0988(7) 0.9375(5) -0.0621(4) 0.058(2) Uani 0.50 1 d P . .
C76 C 0.1067(7) 0.9995(5) 0.0276(4) 0.057(2) Uani 0.50 1 d P . .
N9 N 0.4280(9) 0.0146(5) 0.5862(6) 0.088(3) Uani 0.50 1 d P . .
N10 N 0.5918(8) 0.0320(5) 0.5268(6) 0.077(3) Uani 0.50 1 d P . .
C77 C 0.4399(12) 0.0364(7) 0.6432(7) 0.096(4) Uani 1 1 d . . .
C78 C 0.5272(12) 0.0553(7) 0.6404(7) 0.091(4) Uani 1 1 d . . .
C79 C 0.6051(11) 0.0529(6) 0.5829(7) 0.092(4) Uani 1 1 d . . .
C80 C 0.5075(10) 0.0108(5) 0.5293(5) 0.074(3) Uani 1 1 d . . .
C81 C 0.6706(17) 0.0306(12) 0.4571(11) 0.067(6) Uani 0.50 1 d P . .
C82 C 0.3347(15) -0.0080(11) 0.5944(9) 0.053(5) Uani 0.50 1 d P . .
C83 C 0.4280(9) 0.0146(5) 0.5862(6) 0.088(3) Uani 0.50 1 d P . .
C84 C 0.5918(8) 0.0320(5) 0.5268(6) 0.077(3) Uani 0.50 1 d P . .
N11 N 0.3731(10) 0.1590(8) 0.3872(7) 0.1197(14) Uiso 1 1 d . . .
N12 N 0.2049(10) 0.1482(8) 0.4909(6) 0.1197(14) Uiso 1 1 d . . .
C85 C 0.4514(13) 0.1613(10) 0.3339(8) 0.1197(14) Uiso 1 1 d . . .
C86 C 0.5303(12) 0.1929(10) 0.3428(8) 0.1197(14) Uiso 1 1 d . . .
C87 C 0.5147(13) 0.2134(10) 0.4015(9) 0.1197(14) Uiso 1 1 d . . .
C88 C 0.4152(12) 0.2389(10) 0.5250(8) 0.1197(14) Uiso 1 1 d . . .
C89 C 0.3430(13) 0.2302(10) 0.5689(8) 0.1197(14) Uiso 1 1 d . . .
C90 C 0.1838(13) 0.1856(10) 0.6087(8) 0.1197(14) Uiso 1 1 d . . .
C91 C 0.1149(13) 0.1625(10) 0.5939(7) 0.1197(14) Uiso 1 1 d D . .
C92 C 0.1269(13) 0.1376(10) 0.5309(7) 0.1197(14) Uiso 1 1 d D . .
C93 C 0.2848(13) 0.1752(10) 0.4946(8) 0.1197(14) Uiso 1 1 d . . .
C94 C 0.2712(13) 0.2039(10) 0.5599(8) 0.1197(14) Uiso 1 1 d . . .
C95 C 0.3584(13) 0.1826(10) 0.4467(9) 0.1197(14) Uiso 1 1 d . . .
C96 C 0.4459(13) 0.2158(10) 0.4531(8) 0.1197(14) Uiso 1 1 d . . .
O1W O 0.5627(4) 0.3793(3) 0.0119(3) 0.0522(15) Uiso 1 1 d . . .
O2W O 0.1009(10) 0.2510(8) 0.3379(6) 0.115(6) Uiso 0.73(3) 1 d P . .
O3W O 0.3686(10) 0.0245(8) 0.0954(7) 0.063(6) Uiso 0.47(2) 1 d P . .
O4W O 0.5174(10) 0.1844(8) 0.1623(6) 0.092(6) Uiso 0.61(2) 1 d P . .
O5W O 0.3657(11) 0.1929(9) 0.2183(7) 0.133(8) Uiso 0.75(3) 1 d P . .
O6W O 0.5834(15) 0.0176(13) 0.2010(9) 0.099(5) Uiso 0.48(2) 1 d P . .
O6W' O 0.5503(14) 0.0696(13) 0.1863(9) 0.099(5) Uiso 0.52 1 d P . .
O7W O 0.7586(12) 0.2431(9) 0.3633(7) 0.104(5) Uiso 0.59(2) 1 d P . .
O7W' O 0.8338(17) 0.2862(13) 0.3709(11) 0.104(5) Uiso 0.41 1 d P . .
O8W O 0.2992(18) 0.0528(14) 0.2699(12) 0.118(5) Uiso 0.428(19) 1 d P . .
O8W' O 0.2789(13) 0.0887(11) 0.3234(9) 0.118(5) Uiso 0.57 1 d P . .
O9W O 0.1581(12) 0.0866(10) 0.1594(8) 0.130(8) Uiso 0.67(3) 1 d P . .
O10W O 0.4002(12) 0.9832(9) 0.2226(8) 0.077(7) Uiso 0.46(2) 1 d P . .
O11W O 0.3237(13) 0.8485(10) 0.2587(8) 0.148(9) Uiso 0.69(3) 1 d P . .
O12W O 0.189(2) 0.8652(18) 0.3043(15) 0.045(12) Uiso 0.177(18) 1 d P . .
O13W O 0.2303(11) 0.0455(9) 0.7684(7) 0.079(6) Uiso 0.52(2) 1 d P . .
O14W O 0.1215(12) 0.0577(9) 0.7446(8) 0.074(7) Uiso 0.45(2) 1 d P . .
O15W O 0.7050(13) 0.0609(11) 0.2331(9) 0.105(9) Uiso 0.50(3) 1 d P . .
O16W O 0.1677(18) 0.0901(15) 0.3920(12) 0.109(12) Uiso 0.39(3) 1 d P . .
O17W O 0.2237(12) 0.2233(9) 0.2547(8) 0.099(7) Uiso 0.56(2) 1 d P . .
O18W O 0.5241(12) 0.0068(10) 0.0757(8) 0.182(9) Uiso 0.89(3) 1 d P . .
O19W O 0.7442(16) 0.0576(12) 0.4424(10) 0.115(6) Uiso 0.50 1 d P . .
O20W O -0.0367(11) 1.1032(9) 0.1446(7) 0.072(4) Uiso 0.50 1 d P . .


_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
Na1 O5 2.244(5) . ?
Na1 O23 2.316(5) 2_665 ?
Na1 O15 2.319(5) 1_455 ?
Na1 O25 2.355(5) . ?
Na1 O26 2.421(7) . ?
Na1 N1 2.857(7) . ?
S1 O18 1.435(5) . ?
S1 O17 1.442(5) . ?
S1 C23 1.758(6) . ?
S1 C1 1.786(6) . ?
S2 O19 1.433(5) . ?
S2 O20 1.448(5) . ?
S2 C7 1.770(7) . ?
S2 C5 1.775(6) . ?
S3 O21 1.429(6) . ?
S3 O22 1.431(6) . ?
S3 C11 1.747(7) . ?
S3 C13 1.787(7) . ?
S4 O24 1.429(5) . ?
S4 O23 1.442(5) . ?
S4 C19 1.754(6) . ?
S4 C17 1.778(6) . ?
S5 O5 1.440(5) . ?
S5 O6 1.456(5) . ?
S5 O7 1.465(5) . ?
S5 C3 1.770(7) . ?
S6 O8 1.423(7) . ?
S6 O10 1.432(9) . ?
S6 O9 1.449(7) . ?
S6 C9 1.763(7) . ?
S7 O13 1.417(9) . ?
S7 O11 1.433(7) . ?
S7 O12 1.457(7) . ?
S7 C15 1.794(8) . ?
S8 O15 1.444(5) . ?
S8 O14 1.446(6) . ?
S8 O16 1.453(6) . ?
S8 C21 1.761(7) . ?
O1 C6 1.323(8) . ?
O2 C12 1.289(8) . ?
O3 C18 1.340(9) . ?
O4 C24 1.272(8) . ?
O15 Na1 2.319(5) 1_655 ?
O23 Na1 2.316(5) 2_665 ?
C1 C2 1.375(9) . ?
C1 C6 1.408(9) . ?
C2 C3 1.403(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.368(9) . ?
C4 C5 1.391(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.405(9) . ?
C7 C8 1.396(9) . ?
C7 C12 1.423(9) . ?
C8 C9 1.383(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.388(11) . ?
C10 C11 1.402(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.428(10) . ?
C13 C14 1.390(12) . ?
C13 C18 1.395(10) . ?
C14 C15 1.372(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.392(10) . ?
C16 C17 1.389(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.408(9) . ?
C19 C20 1.376(9) . ?
C19 C24 1.447(9) . ?
C20 C21 1.385(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.395(9) . ?
C22 C23 1.387(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.405(9) . ?
N1 C25 1.333(9) . ?
N1 C36 1.352(9) . ?
N2 C32 1.306(8) . ?
N2 C33 1.381(8) . ?
C25 C26 1.385(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(12) . ?
C26 H26A 0.9500 . ?
C27 C35 1.408(11) . ?
C27 H27A 0.9500 . ?
C28 C29 1.346(11) . ?
C28 C35 1.423(11) . ?
C28 H28A 0.9500 . ?
C29 C34 1.427(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.346(11) . ?
C30 C34 1.414(10) . ?
C30 H30A 0.9500 . ?
C31 C32 1.405(10) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.397(9) . ?
C33 C36 1.424(10) . ?
C35 C36 1.419(10) . ?
N3 C37 1.320(13) . ?
N3 C48 1.355(10) . ?
N4 C44 1.326(13) . ?
N4 C45 1.338(10) . ?
C37 C38 1.397(15) . ?
C37 H37A 0.9500 . ?
C38 C39 1.430(15) . ?
C38 H38A 0.9500 . ?
C39 C47 1.366(12) . ?
C39 H39A 0.9500 . ?
C40 C41 1.327(13) . ?
C40 C47 1.413(12) . ?
C40 H40A 0.9500 . ?
C41 C46 1.435(12) . ?
C41 H41A 0.9500 . ?
C42 C43 1.355(13) . ?
C42 C46 1.399(13) . ?
C42 H42A 0.9500 . ?
C43 C44 1.388(15) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.391(11) . ?
C45 C48 1.419(12) . ?
C47 C48 1.435(11) . ?
N5 C49 1.333(9) . ?
N5 C60 1.364(8) . ?
N6 C56 1.319(10) . ?
N6 C57 1.351(9) . ?
C49 C50 1.374(12) . ?
C49 H49A 0.9500 . ?
C50 C51 1.334(13) . ?
C50 H50A 0.9500 . ?
C51 C59 1.421(13) . ?
C51 H51A 0.9500 . ?
C52 C53 1.339(14) . ?
C52 C59 1.416(12) . ?
C52 H52A 0.9500 . ?
C53 C58 1.453(13) . ?
C53 H53A 0.9500 . ?
C54 C55 1.331(13) . ?
C54 C58 1.414(12) . ?
C54 H54A 0.9500 . ?
C55 C56 1.419(12) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.411(10) . ?
C57 C60 1.413(10) . ?
C59 C60 1.402(11) . ?
N7 C69 1.364(13) . ?
N7 C72 1.399(10) . ?
N7 C74 1.48(2) 2_575 ?
N8 C72 1.363(12) . ?
N8 C71 1.390(14) . ?
N8 C73 1.45(2) . ?
C69 C70 1.399(15) . ?
C70 C71 1.370(14) . ?
C72 C72 1.401(17) 2_575 ?
C73 C74 1.42(3) . ?
C73 O20W 1.82(3) . ?
C74 O20W 1.11(2) . ?
C74 C75 1.48(2) 2_575 ?
C74 N7 1.48(2) 2_575 ?
N9 C80 1.401(14) . ?
N9 C77 1.406(17) . ?
N9 C82 1.48(2) . ?
N10 C80 1.371(15) . ?
N10 C79 1.390(16) . ?
N10 C81 1.59(2) . ?
C77 C78 1.391(19) . ?
C78 C79 1.398(18) . ?
C80 C80 1.46(2) 2_656 ?
C81 O19W 1.24(3) . ?
C81 C82 1.26(3) 2_656 ?
C82 C81 1.26(3) 2_656 ?
N11 C95 1.337(18) . ?
N11 C85 1.356(18) . ?
N12 C92 1.246(17) . ?
N12 C93 1.408(18) . ?
C85 C86 1.49(2) . ?
C86 C87 1.297(19) . ?
C87 C96 1.247(19) . ?
C88 C89 1.212(19) . ?
C88 C96 1.55(2) . ?
C89 C94 1.34(2) . ?
C90 C91 1.322(19) . ?
C90 C94 1.47(2) . ?
C91 C92 1.428(9) . ?
C93 C95 1.265(19) . ?
C93 C94 1.50(2) . ?
C95 C96 1.60(2) . ?
O6W O6W' 0.93(2) . ?
O7W O7W' 1.56(3) . ?
O8W O8W' 1.31(2) . ?
O8W O10W 1.76(3) 1_545 ?
O10W O8W 1.76(3) 1_565 ?
O13W O14W 1.74(2) . ?
O13W O15W 1.79(2) 2_656 ?
O15W O13W 1.79(2) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Na1 O23 162.9(2) . 2_665 ?
O5 Na1 O15 94.72(18) . 1_455 ?
O23 Na1 O15 88.88(18) 2_665 1_455 ?
O5 Na1 O25 95.26(19) . . ?
O23 Na1 O25 77.97(18) 2_665 . ?
O15 Na1 O25 163.8(2) 1_455 . ?
O5 Na1 O26 92.7(3) . . ?
O23 Na1 O26 104.1(3) 2_665 . ?
O15 Na1 O26 89.6(2) 1_455 . ?
O25 Na1 O26 102.6(2) . . ?
O5 Na1 N1 77.1(2) . . ?
O23 Na1 N1 85.94(19) 2_665 . ?
O15 Na1 N1 94.05(19) 1_455 . ?
O25 Na1 N1 75.85(18) . . ?
O26 Na1 N1 169.4(3) . . ?
O18 S1 O17 116.1(3) . . ?
O18 S1 C23 108.5(3) . . ?
O17 S1 C23 110.7(3) . . ?
O18 S1 C1 106.0(3) . . ?
O17 S1 C1 106.8(3) . . ?
C23 S1 C1 108.4(3) . . ?
O19 S2 O20 118.4(3) . . ?
O19 S2 C7 107.6(3) . . ?
O20 S2 C7 110.8(3) . . ?
O19 S2 C5 106.7(3) . . ?
O20 S2 C5 107.7(3) . . ?
C7 S2 C5 104.8(3) . . ?
O21 S3 O22 119.1(4) . . ?
O21 S3 C11 107.3(3) . . ?
O22 S3 C11 109.4(4) . . ?
O21 S3 C13 106.8(4) . . ?
O22 S3 C13 108.1(3) . . ?
C11 S3 C13 105.3(3) . . ?
O24 S4 O23 117.3(3) . . ?
O24 S4 C19 108.9(3) . . ?
O23 S4 C19 109.7(3) . . ?
O24 S4 C17 106.7(3) . . ?
O23 S4 C17 106.9(3) . . ?
C19 S4 C17 106.8(3) . . ?
O5 S5 O6 113.3(3) . . ?
O5 S5 O7 113.0(3) . . ?
O6 S5 O7 113.2(3) . . ?
O5 S5 C3 105.6(3) . . ?
O6 S5 C3 105.0(3) . . ?
O7 S5 C3 105.8(3) . . ?
O8 S6 O10 117.5(6) . . ?
O8 S6 O9 112.0(4) . . ?
O10 S6 O9 108.8(6) . . ?
O8 S6 C9 107.2(4) . . ?
O10 S6 C9 103.8(4) . . ?
O9 S6 C9 106.6(4) . . ?
O13 S7 O11 114.0(5) . . ?
O13 S7 O12 109.3(6) . . ?
O11 S7 O12 114.3(4) . . ?
O13 S7 C15 107.4(4) . . ?
O11 S7 C15 106.6(4) . . ?
O12 S7 C15 104.5(4) . . ?
O15 S8 O14 111.9(3) . . ?
O15 S8 O16 112.3(3) . . ?
O14 S8 O16 113.2(4) . . ?
O15 S8 C21 106.0(3) . . ?
O14 S8 C21 107.0(3) . . ?
O16 S8 C21 105.7(3) . . ?
S5 O5 Na1 161.4(3) . . ?
S8 O15 Na1 131.5(3) . 1_655 ?
S4 O23 Na1 163.7(3) . 2_665 ?
C2 C1 C6 121.9(5) . . ?
C2 C1 S1 117.0(5) . . ?
C6 C1 S1 120.5(5) . . ?
C1 C2 C3 119.2(6) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 S5 119.6(5) . . ?
C2 C3 S5 120.2(5) . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 S2 116.8(5) . . ?
C6 C5 S2 122.6(5) . . ?
O1 C6 C5 123.5(6) . . ?
O1 C6 C1 119.0(6) . . ?
C5 C6 C1 117.5(6) . . ?
C8 C7 C12 123.6(7) . . ?
C8 C7 S2 118.6(5) . . ?
C12 C7 S2 117.9(5) . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 120.5(7) . . ?
C8 C9 S6 119.6(6) . . ?
C10 C9 S6 119.8(6) . . ?
C9 C10 C11 119.8(7) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 122.4(6) . . ?
C10 C11 S3 117.8(5) . . ?
C12 C11 S3 119.7(5) . . ?
O2 C12 C7 123.2(6) . . ?
O2 C12 C11 122.4(6) . . ?
C7 C12 C11 114.4(6) . . ?
C14 C13 C18 122.3(7) . . ?
C14 C13 S3 115.9(5) . . ?
C18 C13 S3 121.3(6) . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 121.1(8) . . ?
C14 C15 S7 121.1(6) . . ?
C16 C15 S7 117.7(6) . . ?
C17 C16 C15 119.3(7) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 S4 118.6(5) . . ?
C18 C17 S4 119.9(5) . . ?
O3 C18 C13 124.5(6) . . ?
O3 C18 C17 118.5(6) . . ?
C13 C18 C17 117.0(7) . . ?
C20 C19 C24 124.0(6) . . ?
C20 C19 S4 115.6(5) . . ?
C24 C19 S4 120.3(5) . . ?
C19 C20 C21 120.3(6) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C22 118.9(6) . . ?
C20 C21 S8 120.4(5) . . ?
C22 C21 S8 120.7(5) . . ?
C23 C22 C21 119.4(6) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 125.2(6) . . ?
C22 C23 S1 114.8(5) . . ?
C24 C23 S1 119.9(5) . . ?
O4 C24 C23 125.0(6) . . ?
O4 C24 C19 123.0(6) . . ?
C23 C24 C19 112.0(6) . . ?
C25 N1 C36 116.2(6) . . ?
C25 N1 Na1 100.1(5) . . ?
C36 N1 Na1 125.2(5) . . ?
C32 N2 C33 122.7(6) . . ?
N1 C25 C26 124.7(8) . . ?
N1 C25 H25A 117.7 . . ?
C26 C25 H25A 117.7 . . ?
C27 C26 C25 119.1(8) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C26 C27 C35 119.1(7) . . ?
C26 C27 H27A 120.5 . . ?
C35 C27 H27A 120.5 . . ?
C29 C28 C35 122.8(7) . . ?
C29 C28 H28A 118.6 . . ?
C35 C28 H28A 118.6 . . ?
C28 C29 C34 119.6(7) . . ?
C28 C29 H29A 120.2 . . ?
C34 C29 H29A 120.2 . . ?
C31 C30 C34 121.7(7) . . ?
C31 C30 H30A 119.2 . . ?
C34 C30 H30A 119.2 . . ?
C30 C31 C32 118.3(7) . . ?
C30 C31 H31A 120.8 . . ?
C32 C31 H31A 120.8 . . ?
N2 C32 C31 120.9(7) . . ?
N2 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
N2 C33 C34 118.5(6) . . ?
N2 C33 C36 119.2(6) . . ?
C34 C33 C36 122.4(6) . . ?
C33 C34 C30 117.8(6) . . ?
C33 C34 C29 118.8(7) . . ?
C30 C34 C29 123.4(7) . . ?
C27 C35 C36 116.7(7) . . ?
C27 C35 C28 124.2(7) . . ?
C36 C35 C28 119.2(7) . . ?
N1 C36 C35 124.3(7) . . ?
N1 C36 C33 118.5(6) . . ?
C35 C36 C33 117.2(6) . . ?
C37 N3 C48 121.2(9) . . ?
C44 N4 C45 117.5(9) . . ?
N3 C37 C38 123.0(10) . . ?
N3 C37 H37A 118.5 . . ?
C38 C37 H37A 118.5 . . ?
C37 C38 C39 116.9(10) . . ?
C37 C38 H38A 121.6 . . ?
C39 C38 H38A 121.6 . . ?
C47 C39 C38 120.2(10) . . ?
C47 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C41 C40 C47 122.2(8) . . ?
C41 C40 H40A 118.9 . . ?
C47 C40 H40A 118.9 . . ?
C40 C41 C46 121.2(8) . . ?
C40 C41 H41A 119.4 . . ?
C46 C41 H41A 119.4 . . ?
C43 C42 C46 119.0(9) . . ?
C43 C42 H42A 120.5 . . ?
C46 C42 H42A 120.5 . . ?
C42 C43 C44 119.1(10) . . ?
C42 C43 H43A 120.5 . . ?
C44 C43 H43A 120.5 . . ?
N4 C44 C43 123.4(10) . . ?
N4 C44 H44A 118.3 . . ?
C43 C44 H44A 118.3 . . ?
N4 C45 C46 123.0(8) . . ?
N4 C45 C48 116.8(7) . . ?
C46 C45 C48 120.2(7) . . ?
C45 C46 C42 118.0(8) . . ?
C45 C46 C41 118.9(8) . . ?
C42 C46 C41 123.0(8) . . ?
C39 C47 C40 122.8(9) . . ?
C39 C47 C48 119.1(8) . . ?
C40 C47 C48 118.0(8) . . ?
N3 C48 C45 121.0(8) . . ?
N3 C48 C47 119.6(8) . . ?
C45 C48 C47 119.4(7) . . ?
C49 N5 C60 121.8(6) . . ?
C56 N6 C57 116.7(7) . . ?
N5 C49 C50 120.7(7) . . ?
N5 C49 H49A 119.7 . . ?
C50 C49 H49A 119.7 . . ?
C51 C50 C49 120.0(9) . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C59 121.0(8) . . ?
C50 C51 H51A 119.5 . . ?
C59 C51 H51A 119.5 . . ?
C53 C52 C59 120.4(9) . . ?
C53 C52 H52A 119.8 . . ?
C59 C52 H52A 119.8 . . ?
C52 C53 C58 121.7(8) . . ?
C52 C53 H53A 119.2 . . ?
C58 C53 H53A 119.2 . . ?
C55 C54 C58 119.3(8) . . ?
C55 C54 H54A 120.4 . . ?
C58 C54 H54A 120.4 . . ?
C54 C55 C56 120.2(8) . . ?
C54 C55 H55A 119.9 . . ?
C56 C55 H55A 119.9 . . ?
N6 C56 C55 123.0(9) . . ?
N6 C56 H56A 118.5 . . ?
C55 C56 H56A 118.5 . . ?
N6 C57 C58 124.2(7) . . ?
N6 C57 C60 117.7(6) . . ?
C58 C57 C60 118.1(7) . . ?
C57 C58 C54 116.6(8) . . ?
C57 C58 C53 118.8(8) . . ?
C54 C58 C53 124.5(8) . . ?
C60 C59 C52 119.1(9) . . ?
C60 C59 C51 117.3(7) . . ?
C52 C59 C51 123.5(8) . . ?
N5 C60 C59 119.2(7) . . ?
N5 C60 C57 118.9(6) . . ?
C59 C60 C57 121.9(7) . . ?
C69 N7 C72 120.7(9) . . ?
C69 N7 C74 119.8(11) . 2_575 ?
C72 N7 C74 119.3(11) . 2_575 ?
C72 N8 C71 117.5(8) . . ?
C72 N8 C73 126.9(13) . . ?
C71 N8 C73 115.5(14) . . ?
N7 C69 C70 119.3(9) . . ?
C71 C70 C69 118.6(11) . . ?
C70 C71 N8 122.9(11) . . ?
N8 C72 N7 120.9(8) . . ?
N8 C72 C72 119.1(10) . 2_575 ?
N7 C72 C72 119.9(11) . 2_575 ?
C74 C73 N8 112.6(19) . . ?
C74 C73 O20W 37.5(10) . . ?
N8 C73 O20W 150(2) . . ?
O20W C74 C73 91(2) . . ?
O20W C74 C75 146(2) . 2_575 ?
C73 C74 C75 121.9(16) . 2_575 ?
O20W C74 N7 146(2) . 2_575 ?
C73 C74 N7 121.9(16) . 2_575 ?
C75 C74 N7 0.0(7) 2_575 2_575 ?
C80 N9 C77 117.4(13) . . ?
C80 N9 C82 126.7(13) . . ?
C77 N9 C82 115.7(13) . . ?
C80 N10 C79 120.7(12) . . ?
C80 N10 C81 115.9(12) . . ?
C79 N10 C81 123.5(13) . . ?
C78 C77 N9 119.4(13) . . ?
C77 C78 C79 122.6(13) . . ?
N10 C79 C78 117.4(14) . . ?
N10 C80 N9 122.4(11) . . ?
N10 C80 C80 121.1(13) . 2_656 ?
N9 C80 C80 116.3(15) . 2_656 ?
O19W C81 C82 108(2) . 2_656 ?
O19W C81 N10 125.6(19) . . ?
C82 C81 N10 126(2) 2_656 . ?
C81 C82 N9 113.5(18) 2_656 . ?
C95 N11 C85 127.4(15) . . ?
C92 N12 C93 134.9(15) . . ?
N11 C85 C86 116.3(15) . . ?
C87 C86 C85 114.7(15) . . ?
C96 C87 C86 134.7(19) . . ?
C89 C88 C96 128.0(17) . . ?
C88 C89 C94 123.3(18) . . ?
C91 C90 C94 124.1(16) . . ?
C90 C91 C92 123.3(16) . . ?
N12 C92 C91 111.3(15) . . ?
C95 C93 N12 124.9(17) . . ?
C95 C93 C94 120.8(17) . . ?
N12 C93 C94 114.0(15) . . ?
C89 C94 C90 129.2(17) . . ?
C89 C94 C93 118.9(16) . . ?
C90 C94 C93 111.2(15) . . ?
C93 C95 N11 123.1(18) . . ?
C93 C95 C96 122.9(17) . . ?
N11 C95 C96 113.9(14) . . ?
C87 C96 C88 141.2(17) . . ?
C87 C96 C95 113.0(16) . . ?
C88 C96 C95 105.8(13) . . ?
O8W' O8W O10W 138(2) . 1_545 ?
O14W O13W O15W 105.7(11) . 2_656 ?
C74 O20W C73 51.1(15) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.691
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.149

####end

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 686609'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H6Mn[C24H9O24S8][C12H8N2]5 [H2O]16.70'
_chemical_formula_sum            'C84 H88.39 Mn N10 O40.70 S8'
_chemical_formula_weight         2200.61

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'
Mn Mn 0.3368 0.7283 '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'

_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                   15.7743(7)
_cell_length_b                   23.2212(10)
_cell_length_c                   27.8391(12)
_cell_angle_alpha                102.9110(10)
_cell_angle_beta                 101.8870(10)
_cell_angle_gamma                97.0720(10)
_cell_volume                     9572.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    9612
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.69

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4560
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_process_details   
; SADABS, Sheldrick, 1996
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65872
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             33288
_reflns_number_gt                21288
_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.
During the refinement, the command 'omit 0 50' was used to omit the weak
reflections above 50 degree. The command 'isor' was used to restrain
the non-H atoms for the NPD and ADP problems (O29 o30, o31). Some of solvent
molecules are refined with free variables.
;

_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)+(0.1829P)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         33288
_refine_ls_number_parameters     2498
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2884
_refine_ls_wR_factor_gt          0.2588
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.085
_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
Mn1 Mn 0.58643(6) 0.14667(4) 0.76922(4) 0.0306(2) Uani 1 1 d . . .
Mn2 Mn 0.09356(6) 0.48245(5) 0.66727(4) 0.0338(3) Uani 1 1 d . . .
S1 S 0.64638(9) 0.24021(7) 0.99474(6) 0.0237(3) Uani 1 1 d . . .
S2 S 0.88390(9) 0.42316(6) 0.97326(6) 0.0230(3) Uani 1 1 d . . .
S3 S 1.11805(9) 0.26869(7) 0.94585(6) 0.0262(3) Uani 1 1 d . . .
S4 S 0.86396(9) 0.08075(7) 0.94711(6) 0.0269(3) Uani 1 1 d . . .
S5 S 0.56820(10) 0.33934(8) 0.83662(6) 0.0318(4) Uani 1 1 d . . .
S6 S 1.10148(10) 0.44384(7) 0.84717(6) 0.0313(4) Uani 1 1 d . . .
S7 S 0.92667(11) 0.11189(8) 0.76950(6) 0.0364(4) Uani 1 1 d . . .
S8 S 0.84546(12) 0.16218(9) 1.14158(6) 0.0421(5) Uani 1 1 d . . .
S9 S 0.65062(10) 0.89138(6) 0.51240(6) 0.0252(3) Uani 1 1 d . . .
S10 S 0.39309(9) 0.71892(6) 0.53243(6) 0.0246(3) Uani 1 1 d . . .
S11 S 0.62448(10) 0.56147(7) 0.52308(6) 0.0260(3) Uani 1 1 d . . .
S12 S 0.87820(9) 0.73012(7) 0.49675(6) 0.0306(4) Uani 1 1 d . . .
S13 S 0.54931(16) 0.91555(9) 0.68772(8) 0.0560(6) Uani 1 1 d . . .
S14 S 0.38647(9) 0.55076(7) 0.63884(6) 0.0269(3) Uani 1 1 d . . .
S15 S 0.92159(12) 0.66018(8) 0.67198(6) 0.0367(4) Uani 1 1 d . . .
S16 S 0.71994(10) 0.79820(7) 0.33213(6) 0.0295(4) Uani 1 1 d . . .
N1 N 0.7166(3) 0.2109(2) 0.79311(18) 0.0249(11) Uani 1 1 d . . .
N2 N 0.6040(3) 0.1826(2) 0.70075(19) 0.0297(12) Uani 1 1 d . . .
N3 N 0.0848(3) 0.5498(2) 0.61902(19) 0.0306(12) Uani 1 1 d . . .
N4 N -0.0340(3) 0.4503(2) 0.6081(2) 0.0312(12) Uani 1 1 d . . .
N5 N 0.7451(4) 0.3996(2) 0.7582(2) 0.0363(13) Uani 1 1 d . . .
N6 N 0.5736(3) 0.3500(2) 0.7096(2) 0.0313(12) Uani 1 1 d . . .
H6A H 0.5991 0.3441 0.7389 0.038 Uiso 1 1 calc R . .
N7 N 0.8374(4) 0.1868(3) 0.5145(3) 0.0586(19) Uani 1 1 d . . .
H7A H 0.8710 0.2015 0.5454 0.070 Uiso 1 1 calc R . .
N8 N 0.8050(4) 0.1470(3) 0.5952(3) 0.0512(17) Uani 1 1 d . . .
N9 N 0.8656(3) 0.0121(2) 0.5554(2) 0.0351(13) Uani 1 1 d . . .
H9A H 0.8140 -0.0111 0.5413 0.042 Uiso 1 1 calc R . .
N10 N 0.7910(4) -0.0117(3) 0.4547(2) 0.0499(16) Uani 1 1 d . . .
N11 N 0.2139(3) 0.2107(2) 0.2789(2) 0.0346(13) Uani 1 1 d . . .
H11H H 0.1624 0.1926 0.2588 0.041 Uiso 1 1 calc R . .
N12 N 0.1630(4) 0.2191(3) 0.1814(2) 0.0495(17) Uani 1 1 d . . .
N13 N 0.4161(5) 0.1601(3) 0.1629(3) 0.070(2) Uani 1 1 d . . .
N14 N 0.2521(5) 0.1135(3) 0.1029(3) 0.062(2) Uani 1 1 d . . .
H14H H 0.2683 0.1078 0.1334 0.075 Uiso 1 1 calc R . .
N15 N 0.2591(4) 0.4047(3) 0.2541(2) 0.0497(17) Uani 1 1 d . . .
N16 N 0.0919(4) 0.3478(2) 0.2060(2) 0.0376(14) Uani 1 1 d . . .
H16G H 0.1188 0.3433 0.2356 0.045 Uiso 1 1 calc R . .
N17 N 0.5626(4) 0.5623(2) 0.0809(2) 0.0369(13) Uani 1 1 d . . .
H17A H 0.5784 0.5378 0.0998 0.044 Uiso 1 1 calc R . .
N18 N 0.4520(3) 0.4620(2) 0.0803(2) 0.0356(13) Uani 1 1 d . . .
N19 N 0.6854(3) 0.9926(2) 0.9899(2) 0.0334(13) Uani 1 1 d . . .
N20 N 0.6161(3) 0.9991(2) 0.8939(2) 0.0293(12) Uani 1 1 d . . .
H20B H 0.6709 1.0147 0.9105 0.035 Uiso 1 1 calc R . .
C1 C 0.6855(4) 0.2856(2) 0.9575(2) 0.0219(12) Uani 1 1 d . . .
C2 C 0.6258(4) 0.2911(3) 0.9160(2) 0.0218(12) Uani 1 1 d . . .
H2A H 0.5695 0.2660 0.9049 0.026 Uiso 1 1 calc R . .
C3 C 0.6475(4) 0.3330(3) 0.8904(2) 0.0251(13) Uani 1 1 d . . .
C4 C 0.7281(4) 0.3705(3) 0.9071(2) 0.0242(13) Uani 1 1 d . . .
H4A H 0.7417 0.4001 0.8898 0.029 Uiso 1 1 calc R . .
C5 C 0.7891(3) 0.3656(2) 0.9481(2) 0.0193(12) Uani 1 1 d . . .
C6 C 0.7703(4) 0.3212(3) 0.9739(2) 0.0221(12) Uani 1 1 d . . .
C7 C 0.9680(3) 0.3979(2) 0.9468(2) 0.0211(12) Uani 1 1 d . . .
C8 C 0.9993(4) 0.4285(3) 0.9145(2) 0.0230(13) Uani 1 1 d . . .
H8A H 0.9753 0.4623 0.9077 0.028 Uiso 1 1 calc R . .
C9 C 1.0663(3) 0.4095(3) 0.8920(2) 0.0227(13) Uani 1 1 d . . .
C10 C 1.1007(4) 0.3602(3) 0.9020(2) 0.0232(13) Uani 1 1 d . . .
H10A H 1.1450 0.3465 0.8862 0.028 Uiso 1 1 calc R . .
C11 C 1.0708(3) 0.3310(2) 0.9346(2) 0.0218(13) Uani 1 1 d . . .
C12 C 1.0010(4) 0.3464(2) 0.9580(2) 0.0221(13) Uani 1 1 d . . .
C13 C 1.0335(4) 0.2058(3) 0.9158(2) 0.0256(13) Uani 1 1 d . . .
C14 C 1.0174(4) 0.1854(3) 0.8632(2) 0.0264(13) Uani 1 1 d . . .
H14A H 1.0517 0.2050 0.8453 0.032 Uiso 1 1 calc R . .
C15 C 0.9520(4) 0.1368(3) 0.8369(2) 0.0291(14) Uani 1 1 d . . .
C16 C 0.9020(4) 0.1076(3) 0.8635(2) 0.0283(14) Uani 1 1 d . . .
H16A H 0.8563 0.0746 0.8454 0.034 Uiso 1 1 calc R . .
C17 C 0.9185(4) 0.1263(3) 0.9157(2) 0.0243(13) Uani 1 1 d . . .
C18 C 0.9834(4) 0.1772(3) 0.9434(2) 0.0244(13) Uani 1 1 d . . .
C19 C 0.8191(4) 0.1262(3) 0.9901(2) 0.0228(13) Uani 1 1 d . . .
C20 C 0.8475(4) 0.1273(3) 1.0406(2) 0.0290(14) Uani 1 1 d . . .
H20A H 0.8901 0.1039 1.0506 0.035 Uiso 1 1 calc R . .
C21 C 0.8137(4) 0.1630(3) 1.0774(2) 0.0296(15) Uani 1 1 d . . .
C22 C 0.7523(4) 0.1979(3) 1.0617(2) 0.0242(13) Uani 1 1 d . . .
H22A H 0.7300 0.2232 1.0861 0.029 Uiso 1 1 calc R . .
C23 C 0.7244(4) 0.1957(3) 1.0111(2) 0.0220(12) Uani 1 1 d . . .
C24 C 0.7543(4) 0.1594(3) 0.9717(2) 0.0244(13) Uani 1 1 d . . .
C25 C 0.5916(3) 0.8570(3) 0.5487(2) 0.0237(13) Uani 1 1 d . . .
C26 C 0.5974(4) 0.8909(3) 0.5978(2) 0.0256(13) Uani 1 1 d . . .
H26A H 0.6384 0.9274 0.6118 0.031 Uiso 1 1 calc R . .
C27 C 0.5421(4) 0.8707(3) 0.6259(2) 0.0287(14) Uani 1 1 d . . .
C28 C 0.4822(4) 0.8179(3) 0.6059(2) 0.0256(13) Uani 1 1 d . . .
H28A H 0.4440 0.8051 0.6252 0.031 Uiso 1 1 calc R . .
C29 C 0.4780(4) 0.7833(3) 0.5572(2) 0.0247(13) Uani 1 1 d . . .
C30 C 0.5348(4) 0.8010(3) 0.5282(2) 0.0230(13) Uani 1 1 d . . .
C31 C 0.4392(3) 0.6604(2) 0.5508(2) 0.0188(12) Uani 1 1 d . . .
C32 C 0.4031(4) 0.6332(3) 0.5834(2) 0.0235(13) Uani 1 1 d . . .
H32A H 0.3550 0.6471 0.5952 0.028 Uiso 1 1 calc R . .
C33 C 0.4368(4) 0.5854(3) 0.5990(2) 0.0243(13) Uani 1 1 d . . .
C34 C 0.5076(3) 0.5658(3) 0.5825(2) 0.0234(13) Uani 1 1 d . . .
H34A H 0.5323 0.5344 0.5938 0.028 Uiso 1 1 calc R . .
C35 C 0.5424(3) 0.5930(2) 0.5490(2) 0.0213(12) Uani 1 1 d . . .
C36 C 0.5120(3) 0.6418(2) 0.5319(2) 0.0206(12) Uani 1 1 d . . .
C37 C 0.7226(4) 0.6148(3) 0.5449(2) 0.0274(14) Uani 1 1 d . . .
C38 C 0.7743(4) 0.6191(3) 0.5938(2) 0.0278(14) Uani 1 1 d . . .
H38A H 0.7541 0.5953 0.6143 0.033 Uiso 1 1 calc R . .
C39 C 0.8546(4) 0.6581(3) 0.6121(2) 0.0297(14) Uani 1 1 d . . .
C40 C 0.8818(4) 0.6949(3) 0.5828(2) 0.0265(13) Uani 1 1 d . . .
H40A H 0.9344 0.7238 0.5963 0.032 Uiso 1 1 calc R . .
C41 C 0.8321(4) 0.6894(3) 0.5339(2) 0.0271(14) Uani 1 1 d . . .
C42 C 0.7524(4) 0.6477(3) 0.5133(3) 0.0328(15) Uani 1 1 d . . .
C43 C 0.7994(4) 0.7695(3) 0.4705(2) 0.0271(14) Uani 1 1 d . . .
C44 C 0.7853(4) 0.7648(3) 0.4187(2) 0.0267(14) Uani 1 1 d . . .
H44A H 0.8127 0.7380 0.3985 0.032 Uiso 1 1 calc R . .
C45 C 0.7317(4) 0.7989(3) 0.3968(2) 0.0249(13) Uani 1 1 d . . .
C46 C 0.6893(3) 0.8360(3) 0.4265(2) 0.0242(13) Uani 1 1 d . . .
H46A H 0.6515 0.8593 0.4115 0.029 Uiso 1 1 calc R . .
C47 C 0.7012(4) 0.8395(3) 0.4782(2) 0.0239(13) Uani 1 1 d . . .
C48 C 0.7585(4) 0.8068(3) 0.5036(2) 0.0255(13) Uani 1 1 d . . .
C49 C 0.7709(4) 0.2246(3) 0.8384(2) 0.0306(15) Uani 1 1 d . . .
H49A H 0.7530 0.2093 0.8643 0.037 Uiso 1 1 calc R . .
C50 C 0.8537(4) 0.2606(3) 0.8499(3) 0.0374(17) Uani 1 1 d . . .
H50A H 0.8910 0.2698 0.8831 0.045 Uiso 1 1 calc R . .
C51 C 0.8806(4) 0.2826(3) 0.8127(3) 0.0426(19) Uani 1 1 d . . .
H51A H 0.9369 0.3070 0.8198 0.051 Uiso 1 1 calc R . .
C52 C 0.8467(5) 0.2903(3) 0.7225(3) 0.0454(19) Uani 1 1 d . . .
H52A H 0.9036 0.3128 0.7270 0.054 Uiso 1 1 calc R . .
C53 C 0.7880(5) 0.2788(3) 0.6772(3) 0.0405(17) Uani 1 1 d . . .
H53A H 0.8036 0.2941 0.6507 0.049 Uiso 1 1 calc R . .
C54 C 0.6381(5) 0.2304(3) 0.6227(2) 0.0389(17) Uani 1 1 d . . .
H54A H 0.6492 0.2461 0.5954 0.047 Uiso 1 1 calc R . .
C55 C 0.5608(5) 0.1953(3) 0.6176(3) 0.0444(18) Uani 1 1 d . . .
H55A H 0.5160 0.1875 0.5872 0.053 Uiso 1 1 calc R . .
C56 C 0.5468(4) 0.1706(3) 0.6566(2) 0.0386(17) Uani 1 1 d . . .
H56A H 0.4933 0.1436 0.6513 0.046 Uiso 1 1 calc R . .
C57 C 0.6809(4) 0.2191(3) 0.7073(2) 0.0260(13) Uani 1 1 d . . .
C58 C 0.7028(4) 0.2440(3) 0.6690(3) 0.0362(16) Uani 1 1 d . . .
C59 C 0.8246(4) 0.2689(3) 0.7645(3) 0.0312(15) Uani 1 1 d . . .
C60 C 0.7430(4) 0.2336(3) 0.7565(2) 0.0252(13) Uani 1 1 d . . .
C61 C 0.1441(4) 0.5976(3) 0.6231(3) 0.0372(16) Uani 1 1 d . . .
H61A H 0.1968 0.6060 0.6491 0.045 Uiso 1 1 calc R . .
C62 C 0.1333(5) 0.6355(3) 0.5916(3) 0.0446(18) Uani 1 1 d . . .
H62A H 0.1771 0.6697 0.5966 0.054 Uiso 1 1 calc R . .
C63 C 0.0585(5) 0.6235(3) 0.5530(3) 0.0451(19) Uani 1 1 d . . .
H63A H 0.0509 0.6489 0.5306 0.054 Uiso 1 1 calc R . .
C64 C -0.0853(5) 0.5569(4) 0.5080(3) 0.0440(19) Uani 1 1 d . . .
H64A H -0.0959 0.5804 0.4843 0.053 Uiso 1 1 calc R . .
C65 C -0.1448(5) 0.5095(4) 0.5037(3) 0.0415(18) Uani 1 1 d . . .
H65A H -0.1979 0.5011 0.4780 0.050 Uiso 1 1 calc R . .
C66 C -0.1893(4) 0.4184(4) 0.5320(3) 0.0438(19) Uani 1 1 d . . .
H66A H -0.2428 0.4073 0.5064 0.053 Uiso 1 1 calc R . .
C67 C -0.1696(5) 0.3839(4) 0.5636(3) 0.049(2) Uani 1 1 d . . .
H67A H -0.2091 0.3480 0.5601 0.058 Uiso 1 1 calc R . .
C68 C -0.0916(4) 0.3997(3) 0.6019(3) 0.0397(17) Uani 1 1 d . . .
H68A H -0.0790 0.3744 0.6240 0.048 Uiso 1 1 calc R . .
C69 C -0.0536(4) 0.4848(3) 0.5756(2) 0.0273(14) Uani 1 1 d . . .
C70 C -0.1314(4) 0.4709(3) 0.5364(2) 0.0375(17) Uani 1 1 d . . .
C71 C -0.0059(4) 0.5741(3) 0.5469(2) 0.0329(15) Uani 1 1 d . . .
C72 C 0.0101(4) 0.5381(3) 0.5809(2) 0.0264(13) Uani 1 1 d . . .
C73 C 0.8287(5) 0.4246(3) 0.7805(3) 0.0439(19) Uani 1 1 d . . .
H73A H 0.8549 0.4170 0.8119 0.053 Uiso 1 1 calc R . .
C74 C 0.8798(5) 0.4614(3) 0.7599(4) 0.054(2) Uani 1 1 d . . .
H74A H 0.9389 0.4788 0.7774 0.065 Uiso 1 1 calc R . .
C75 C 0.8438(5) 0.4722(3) 0.7140(3) 0.050(2) Uani 1 1 d . . .
H75A H 0.8778 0.4975 0.6997 0.060 Uiso 1 1 calc R . .
C76 C 0.7161(5) 0.4545(3) 0.6409(3) 0.0418(17) Uani 1 1 d . . .
H76A H 0.7483 0.4792 0.6254 0.050 Uiso 1 1 calc R . .
C77 C 0.6342(5) 0.4290(3) 0.6177(3) 0.0416(17) Uani 1 1 d . . .
H77A H 0.6089 0.4351 0.5856 0.050 Uiso 1 1 calc R . .
C78 C 0.4934(5) 0.3650(3) 0.6181(3) 0.0403(17) Uani 1 1 d . . .
H78A H 0.4647 0.3700 0.5862 0.048 Uiso 1 1 calc R . .
C79 C 0.4487(5) 0.3319(3) 0.6423(3) 0.0432(18) Uani 1 1 d . . .
H79A H 0.3892 0.3132 0.6270 0.052 Uiso 1 1 calc R . .
C80 C 0.4894(4) 0.3255(3) 0.6892(2) 0.0390(17) Uani 1 1 d . . .
H80A H 0.4575 0.3037 0.7069 0.047 Uiso 1 1 calc R . .
C81 C 0.6221(4) 0.3836(3) 0.6872(2) 0.0283(14) Uani 1 1 d . . .
C82 C 0.5827(4) 0.3922(3) 0.6401(2) 0.0317(15) Uani 1 1 d . . .
C83 C 0.7577(4) 0.4459(3) 0.6887(3) 0.0385(17) Uani 1 1 d . . .
C84 C 0.7112(4) 0.4100(3) 0.7127(2) 0.0318(15) Uani 1 1 d . . .
C85 C 0.8602(6) 0.2056(5) 0.4769(5) 0.072(3) Uani 1 1 d . . .
H85A H 0.9116 0.2351 0.4841 0.086 Uiso 1 1 calc R . .
C86 C 0.8132(8) 0.1846(5) 0.4292(5) 0.089(4) Uani 1 1 d . . .
H86A H 0.8317 0.1978 0.4024 0.107 Uiso 1 1 calc R . .
C87 C 0.7371(7) 0.1432(4) 0.4193(4) 0.071(3) Uani 1 1 d . . .
H87A H 0.7021 0.1279 0.3856 0.085 Uiso 1 1 calc R . .
C88 C 0.6302(5) 0.0796(4) 0.4515(3) 0.058(2) Uani 1 1 d . . .
H88A H 0.5919 0.0639 0.4187 0.070 Uiso 1 1 calc R . .
C89 C 0.6118(5) 0.0622(4) 0.4911(4) 0.057(2) Uani 1 1 d . . .
H89A H 0.5591 0.0346 0.4863 0.069 Uiso 1 1 calc R . .
C90 C 0.6530(6) 0.0639(4) 0.5832(4) 0.060(2) Uani 1 1 d . . .
H90A H 0.6017 0.0354 0.5793 0.072 Uiso 1 1 calc R . .
C91 C 0.7085(7) 0.0844(4) 0.6282(4) 0.066(3) Uani 1 1 d . . .
H91A H 0.6978 0.0713 0.6567 0.080 Uiso 1 1 calc R . .
C92 C 0.7849(6) 0.1267(4) 0.6326(3) 0.056(2) Uani 1 1 d . . .
H92A H 0.8243 0.1415 0.6651 0.067 Uiso 1 1 calc R . .
C93 C 0.7447(5) 0.1246(3) 0.5483(3) 0.0447(18) Uani 1 1 d . . .
C94 C 0.6689(5) 0.0837(3) 0.5408(3) 0.0448(18) Uani 1 1 d . . .
C95 C 0.7116(5) 0.1240(4) 0.4592(3) 0.050(2) Uani 1 1 d . . .
C96 C 0.7633(4) 0.1451(3) 0.5074(3) 0.0398(17) Uani 1 1 d . . .
C97 C 0.8974(5) 0.0202(3) 0.6047(3) 0.0448(18) Uani 1 1 d . . .
H97A H 0.8659 0.0002 0.6237 0.054 Uiso 1 1 calc R . .
C98 C 0.9780(5) 0.0585(4) 0.6287(3) 0.057(2) Uani 1 1 d . . .
H98A H 1.0009 0.0662 0.6644 0.069 Uiso 1 1 calc R . .
C99 C 1.0231(5) 0.0845(3) 0.5999(4) 0.058(2) Uani 1 1 d . . .
H99A H 1.0787 0.1096 0.6158 0.069 Uiso 1 1 calc R . .
C100 C 1.0333(5) 0.1019(3) 0.5158(5) 0.062(3) Uani 1 1 d . . .
H10B H 1.0889 0.1274 0.5302 0.074 Uiso 1 1 calc R . .
C101 C 0.9988(7) 0.0922(4) 0.4669(5) 0.073(3) Uani 1 1 d . . .
H10C H 1.0302 0.1107 0.4470 0.088 Uiso 1 1 calc R . .
C102 C 0.8712(8) 0.0413(4) 0.3910(4) 0.076(3) Uani 1 1 d . . .
H10D H 0.8975 0.0598 0.3691 0.092 Uiso 1 1 calc R . .
C103 C 0.7933(9) 0.0035(4) 0.3724(4) 0.081(3) Uani 1 1 d . . .
H10E H 0.7647 -0.0052 0.3373 0.097 Uiso 1 1 calc R . .
C104 C 0.7559(7) -0.0221(4) 0.4047(4) 0.076(3) Uani 1 1 d . . .
H10F H 0.7014 -0.0490 0.3907 0.091 Uiso 1 1 calc R . .
C105 C 0.8687(5) 0.0250(3) 0.4725(3) 0.0389(16) Uani 1 1 d . . .
C106 C 0.9129(6) 0.0534(3) 0.4420(3) 0.056(2) Uani 1 1 d . . .
C107 C 0.9902(4) 0.0756(3) 0.5477(3) 0.0427(18) Uani 1 1 d . . .
C108 C 0.9076(4) 0.0374(3) 0.5248(3) 0.0323(15) Uani 1 1 d . . .
C109 C 0.2312(5) 0.2075(3) 0.3269(3) 0.0441(18) Uani 1 1 d . . .
H10H H 0.1882 0.1857 0.3386 0.053 Uiso 1 1 calc R . .
C110 C 0.3107(5) 0.2353(4) 0.3598(3) 0.050(2) Uani 1 1 d . . .
H11A H 0.3221 0.2340 0.3944 0.060 Uiso 1 1 calc R . .
C111 C 0.3733(5) 0.2653(3) 0.3419(3) 0.0455(19) Uani 1 1 d . . .
H11B H 0.4291 0.2839 0.3639 0.055 Uiso 1 1 calc R . .
C112 C 0.4161(5) 0.2994(3) 0.2706(4) 0.052(2) Uani 1 1 d . . .
H11C H 0.4737 0.3168 0.2907 0.062 Uiso 1 1 calc R . .
C113 C 0.3929(6) 0.3044(3) 0.2227(4) 0.060(2) Uani 1 1 d . . .
H11D H 0.4346 0.3255 0.2097 0.072 Uiso 1 1 calc R . .
C114 C 0.2787(9) 0.2849(4) 0.1410(4) 0.078(3) Uani 1 1 d . . .
H11E H 0.3168 0.3067 0.1264 0.094 Uiso 1 1 calc R . .
C115 C 0.1960(9) 0.2592(5) 0.1146(3) 0.081(4) Uani 1 1 d . . .
H11F H 0.1757 0.2637 0.0813 0.097 Uiso 1 1 calc R . .
C116 C 0.1398(8) 0.2263(5) 0.1350(3) 0.080(4) Uani 1 1 d . . .
H11G H 0.0823 0.2083 0.1149 0.096 Uiso 1 1 calc R . .
C117 C 0.2474(5) 0.2455(3) 0.2085(3) 0.0388(17) Uani 1 1 d . . .
C118 C 0.3077(7) 0.2789(4) 0.1908(3) 0.056(2) Uani 1 1 d . . .
C119 C 0.3549(4) 0.2680(3) 0.2917(3) 0.0353(16) Uani 1 1 d . . .
C120 C 0.2725(4) 0.2408(3) 0.2597(2) 0.0298(14) Uani 1 1 d . . .
C121 C 0.4985(6) 0.1864(5) 0.1902(4) 0.077(3) Uani 1 1 d . . .
H12A H 0.5159 0.1794 0.2229 0.093 Uiso 1 1 calc R . .
C122 C 0.5581(7) 0.2210(5) 0.1761(5) 0.094(4) Uani 1 1 d . . .
H12B H 0.6153 0.2363 0.1976 0.112 Uiso 1 1 calc R . .
C123 C 0.5339(7) 0.2342(5) 0.1289(5) 0.090(4) Uani 1 1 d . . .
H12C H 0.5732 0.2604 0.1184 0.109 Uiso 1 1 calc R . .
C124 C 0.4245(7) 0.2195(4) 0.0518(4) 0.073(3) Uani 1 1 d . . .
H12E H 0.4650 0.2449 0.0413 0.087 Uiso 1 1 calc R . .
C125 C 0.3441(7) 0.1966(4) 0.0200(4) 0.073(3) Uani 1 1 d . . .
H12F H 0.3291 0.2054 -0.0121 0.088 Uiso 1 1 calc R . .
C126 C 0.1979(7) 0.1326(5) 0.0087(4) 0.088(4) Uani 1 1 d . . .
H12G H 0.1770 0.1393 -0.0238 0.105 Uiso 1 1 calc R . .
C127 C 0.1420(6) 0.0961(4) 0.0276(5) 0.090(4) Uani 1 1 d . . .
H12H H 0.0845 0.0771 0.0084 0.109 Uiso 1 1 calc R . .
C128 C 0.1745(6) 0.0894(4) 0.0750(4) 0.075(3) Uani 1 1 d . . .
H12I H 0.1373 0.0652 0.0883 0.090 Uiso 1 1 calc R . .
C129 C 0.3088(5) 0.1477(3) 0.0856(3) 0.050(2) Uani 1 1 d . . .
C130 C 0.2814(5) 0.1585(4) 0.0360(3) 0.054(2) Uani 1 1 d . . .
C131 C 0.4505(6) 0.2078(4) 0.0979(4) 0.057(2) Uani 1 1 d . . .
C132 C 0.3955(6) 0.1726(3) 0.1162(3) 0.051(2) Uani 1 1 d . . .
C133 C 0.3415(6) 0.4324(4) 0.2756(3) 0.056(2) Uani 1 1 d . . .
H13A H 0.3691 0.4267 0.3075 0.068 Uiso 1 1 calc R . .
C134 C 0.3906(6) 0.4703(4) 0.2534(4) 0.069(3) Uani 1 1 d . . .
H13B H 0.4500 0.4879 0.2699 0.083 Uiso 1 1 calc R . .
C135 C 0.3534(5) 0.4811(4) 0.2096(4) 0.061(2) Uani 1 1 d . . .
H13C H 0.3852 0.5069 0.1948 0.073 Uiso 1 1 calc R . .
C136 C 0.2195(5) 0.4628(3) 0.1391(3) 0.050(2) Uani 1 1 d . . .
H13D H 0.2488 0.4894 0.1239 0.060 Uiso 1 1 calc R . .
C137 C 0.1361(5) 0.4353(3) 0.1158(3) 0.0436(18) Uani 1 1 d . . .
H13E H 0.1077 0.4423 0.0846 0.052 Uiso 1 1 calc R . .
C138 C 0.0051(5) 0.3637(3) 0.1165(3) 0.0447(18) Uani 1 1 d . . .
H13F H -0.0262 0.3700 0.0856 0.054 Uiso 1 1 calc R . .
C139 C -0.0344(5) 0.3244(3) 0.1375(3) 0.049(2) Uani 1 1 d . . .
H13G H -0.0920 0.3023 0.1215 0.059 Uiso 1 1 calc R . .
C140 C 0.0126(5) 0.3169(3) 0.1844(3) 0.0490(19) Uani 1 1 d . . .
H14B H -0.0135 0.2895 0.2001 0.059 Uiso 1 1 calc R . .
C141 C 0.1349(4) 0.3865(3) 0.1850(2) 0.0330(15) Uani 1 1 d . . .
C142 C 0.0900(5) 0.3951(3) 0.1383(2) 0.0372(16) Uani 1 1 d . . .
C143 C 0.2656(5) 0.4533(3) 0.1859(3) 0.0428(18) Uani 1 1 d . . .
C144 C 0.2226(5) 0.4158(3) 0.2094(2) 0.0364(16) Uani 1 1 d . . .
C145 C 0.6202(5) 0.6102(4) 0.0841(3) 0.053(2) Uani 1 1 d . . .
H14C H 0.6765 0.6176 0.1070 0.064 Uiso 1 1 calc R . .
C146 C 0.5998(5) 0.6495(4) 0.0548(4) 0.057(2) Uani 1 1 d . . .
H14D H 0.6420 0.6834 0.0568 0.069 Uiso 1 1 calc R . .
C147 C 0.5178(6) 0.6389(4) 0.0228(3) 0.061(2) Uani 1 1 d . . .
H14E H 0.5024 0.6658 0.0026 0.073 Uiso 1 1 calc R . .
C148 C 0.3694(5) 0.5735(4) -0.0130(3) 0.051(2) Uani 1 1 d . . .
H14F H 0.3520 0.5989 -0.0342 0.061 Uiso 1 1 calc R . .
C149 C 0.3122(5) 0.5241(4) -0.0137(3) 0.0465(19) Uani 1 1 d . . .
H14G H 0.2549 0.5155 -0.0357 0.056 Uiso 1 1 calc R . .
C150 C 0.2809(5) 0.4325(4) 0.0186(3) 0.058(2) Uani 1 1 d . . .
H15A H 0.2222 0.4222 -0.0016 0.069 Uiso 1 1 calc R . .
C151 C 0.3117(5) 0.3970(4) 0.0484(3) 0.057(2) Uani 1 1 d . . .
H15B H 0.2754 0.3613 0.0485 0.069 Uiso 1 1 calc R . .
C152 C 0.3966(5) 0.4135(3) 0.0784(3) 0.0474(19) Uani 1 1 d . . .
H15C H 0.4165 0.3882 0.0991 0.057 Uiso 1 1 calc R . .
C153 C 0.4220(4) 0.4970(3) 0.0498(2) 0.0320(15) Uani 1 1 d . . .
C154 C 0.3364(4) 0.4849(3) 0.0178(3) 0.0369(16) Uani 1 1 d . . .
C155 C 0.4551(5) 0.5869(3) 0.0198(3) 0.0406(17) Uani 1 1 d . . .
C156 C 0.4803(4) 0.5488(3) 0.0501(3) 0.0340(15) Uani 1 1 d . . .
C157 C 0.7168(4) 0.9883(3) 1.0364(3) 0.0363(16) Uani 1 1 d . . .
H15D H 0.7758 1.0071 1.0529 0.044 Uiso 1 1 calc R . .
C158 C 0.6685(5) 0.9577(3) 1.0630(3) 0.0437(18) Uani 1 1 d . . .
H15E H 0.6952 0.9552 1.0961 0.052 Uiso 1 1 calc R . .
C159 C 0.5816(5) 0.9312(3) 1.0404(3) 0.0404(17) Uani 1 1 d . . .
H15F H 0.5471 0.9110 1.0580 0.049 Uiso 1 1 calc R . .
C160 C 0.4560(4) 0.9096(3) 0.9640(3) 0.0370(16) Uani 1 1 d . . .
H16E H 0.4197 0.8882 0.9799 0.044 Uiso 1 1 calc R . .
C161 C 0.4228(4) 0.9154(3) 0.9175(3) 0.0415(18) Uani 1 1 d . . .
H16B H 0.3628 0.8990 0.9013 0.050 Uiso 1 1 calc R . .
C162 C 0.4464(5) 0.9530(3) 0.8430(3) 0.0432(18) Uani 1 1 d . . .
H16C H 0.3868 0.9375 0.8251 0.052 Uiso 1 1 calc R . .
C163 C 0.5021(5) 0.9819(3) 0.8204(3) 0.0483(19) Uani 1 1 d . . .
H16D H 0.4813 0.9863 0.7871 0.058 Uiso 1 1 calc R . .
C164 C 0.5895(5) 1.0048(3) 0.8468(3) 0.0416(17) Uani 1 1 d . . .
H16F H 0.6293 1.0240 0.8314 0.050 Uiso 1 1 calc R . .
C165 C 0.5641(4) 0.9710(3) 0.9177(2) 0.0280(14) Uani 1 1 d . . .
C166 C 0.4761(4) 0.9460(3) 0.8917(3) 0.0330(15) Uani 1 1 d . . .
C167 C 0.5455(4) 0.9351(3) 0.9904(2) 0.0286(14) Uani 1 1 d . . .
C168 C 0.5988(4) 0.9661(3) 0.9670(2) 0.0260(13) Uani 1 1 d . . .
O1 O 0.8285(2) 0.31222(18) 1.01282(15) 0.0252(9) Uani 1 1 d . . .
O2 O 0.9703(2) 0.31499(17) 0.98527(15) 0.0242(9) Uani 1 1 d . . .
O3 O 0.9951(3) 0.1947(2) 0.99382(16) 0.0367(11) Uani 1 1 d . . .
O4 O 0.7289(3) 0.15777(19) 0.92491(15) 0.0302(10) Uani 1 1 d . . .
O5 O 0.4841(3) 0.3092(3) 0.8400(2) 0.0692(19) Uani 1 1 d . . .
O6 O 0.5951(3) 0.3076(2) 0.79287(16) 0.0449(12) Uani 1 1 d . . .
O7 O 0.5735(3) 0.4029(2) 0.84004(19) 0.0487(13) Uani 1 1 d . . .
O8 O 1.0760(3) 0.5016(2) 0.85444(18) 0.0407(11) Uani 1 1 d . . .
O9 O 1.0562(3) 0.4043(2) 0.79743(17) 0.0462(13) Uani 1 1 d . . .
O10 O 1.1952(3) 0.4448(3) 0.8574(2) 0.0652(17) Uani 1 1 d . . .
O11 O 0.8351(3) 0.1152(3) 0.75183(19) 0.0547(15) Uani 1 1 d . . .
O12 O 0.9845(4) 0.1512(3) 0.7525(2) 0.0667(18) Uani 1 1 d . . .
O13 O 0.9393(4) 0.0498(2) 0.7592(2) 0.0650(17) Uani 1 1 d . . .
O14 O 0.9387(4) 0.1724(3) 1.1552(2) 0.084(2) Uani 1 1 d . . .
O15 O 0.8109(6) 0.2085(4) 1.1679(2) 0.122(4) Uani 1 1 d . . .
O16 O 0.8079(5) 0.1049(3) 1.1453(2) 0.114(3) Uani 1 1 d . . .
O17 O 0.5657(3) 0.20229(19) 0.96341(17) 0.0337(11) Uani 1 1 d . . .
O18 O 0.6405(3) 0.28083(19) 1.04088(16) 0.0349(10) Uani 1 1 d . . .
O19 O 0.8621(3) 0.47348(18) 0.95424(16) 0.0306(10) Uani 1 1 d . . .
O20 O 0.9097(3) 0.43129(18) 1.02761(14) 0.0280(10) Uani 1 1 d . . .
O21 O 1.1872(3) 0.2636(2) 0.91961(18) 0.0367(11) Uani 1 1 d . . .
O22 O 1.1401(3) 0.27260(19) 0.99915(16) 0.0338(11) Uani 1 1 d . . .
O23 O 0.7946(3) 0.03964(18) 0.90764(17) 0.0340(10) Uani 1 1 d . . .
O24 O 0.9298(3) 0.0547(2) 0.97523(19) 0.0389(11) Uani 1 1 d . . .
O25 O 0.5395(3) 0.76816(18) 0.48388(15) 0.0290(10) Uani 1 1 d . . .
O26 O 0.5496(2) 0.66858(17) 0.50426(15) 0.0245(9) Uani 1 1 d . . .
O27 O 0.7122(3) 0.6398(2) 0.46335(18) 0.0456(13) Uani 1 1 d . . .
O28 O 0.7702(3) 0.8097(2) 0.55041(16) 0.0329(10) Uani 1 1 d . . .
O29 O 0.6205(7) 0.9584(5) 0.7024(4) 0.158(4) Uani 1 1 d U . .
O30 O 0.4830(9) 0.9507(6) 0.6814(4) 0.186(5) Uani 1 1 d U . .
O31 O 0.5255(9) 0.8822(4) 0.7159(3) 0.163(4) Uani 1 1 d U . .
O32 O 0.3880(4) 0.5986(2) 0.68269(18) 0.0510(14) Uani 1 1 d . . .
O33 O 0.2966(3) 0.5242(2) 0.60932(17) 0.0369(11) Uani 1 1 d . . .
O34 O 0.4380(3) 0.5067(2) 0.65105(18) 0.0399(11) Uani 1 1 d . . .
O35 O 0.8847(4) 0.6934(2) 0.70939(19) 0.0622(16) Uani 1 1 d . . .
O36 O 0.9202(3) 0.5985(2) 0.67412(18) 0.0456(13) Uani 1 1 d . . .
O37 O 1.0091(4) 0.6891(3) 0.6723(2) 0.075(2) Uani 1 1 d . . .
O38 O 0.6949(4) 0.7369(2) 0.30279(19) 0.0539(14) Uani 1 1 d . . .
O39 O 0.8053(3) 0.8256(2) 0.32826(18) 0.0490(13) Uani 1 1 d . . .
O40 O 0.6527(3) 0.8339(3) 0.32079(18) 0.0539(15) Uani 1 1 d . . .
O41 O 0.5874(3) 0.91058(18) 0.47708(16) 0.0321(10) Uani 1 1 d . . .
O42 O 0.7178(3) 0.93735(19) 0.54894(17) 0.0380(11) Uani 1 1 d . . .
O43 O 0.3707(3) 0.70666(19) 0.47796(16) 0.0325(10) Uani 1 1 d . . .
O44 O 0.3252(3) 0.7296(2) 0.55913(19) 0.0400(12) Uani 1 1 d . . .
O45 O 0.5998(3) 0.55274(18) 0.46857(16) 0.0319(10) Uani 1 1 d . . .
O46 O 0.6395(3) 0.51021(19) 0.54235(18) 0.0363(11) Uani 1 1 d . . .
O47 O 0.8993(3) 0.6885(2) 0.45564(18) 0.0385(11) Uani 1 1 d . . .
O48 O 0.9508(3) 0.7730(2) 0.53159(19) 0.0405(12) Uani 1 1 d . . .
O49 O 0.4695(3) 0.1881(2) 0.77119(17) 0.0406(11) Uani 1 1 d . . .
O50 O 0.5878(3) 0.1450(2) 0.84609(16) 0.0418(12) Uani 1 1 d . . .
O51 O 0.6709(3) 0.0756(2) 0.76033(19) 0.0456(12) Uani 1 1 d . . .
O52 O 0.4816(3) 0.0704(2) 0.72377(19) 0.0495(13) Uani 1 1 d . . .
O53 O 0.2203(3) 0.5189(2) 0.71797(19) 0.0517(14) Uani 1 1 d . . .
O54 O 0.0688(3) 0.4062(2) 0.69912(17) 0.0421(12) Uani 1 1 d . . .
O55 O 0.1688(3) 0.4365(2) 0.61605(18) 0.0409(11) Uani 1 1 d . . .
O56 O 0.0424(3) 0.5429(2) 0.72251(17) 0.0382(11) Uani 1 1 d . . .
O1W O 0.3398(3) 0.4432(2) 0.7016(2) 0.048(2) Uiso 0.924(16) 1 d P . .
O2W O 0.6469(3) 0.5009(2) 0.1427(2) 0.0556(14) Uiso 1 1 d . . .
O3W O 0.2070(3) 0.6058(2) -0.1065(2) 0.0505(13) Uiso 1 1 d . . .
O4W O 0.0468(3) 0.1457(2) 0.2354(2) 0.0499(13) Uiso 1 1 d . . .
O5W O 0.7989(4) 0.6519(3) 0.3201(2) 0.056(3) Uiso 0.872(17) 1 d P . .
O6W O 0.5729(4) 0.8855(2) 1.1409(2) 0.0593(15) Uiso 1 1 d . . .
O7W O 0.1886(4) 0.6087(3) 0.7929(2) 0.0710(17) Uiso 1 1 d . . .
O8W O 0.3338(4) 0.0500(3) 0.7599(2) 0.065(3) Uiso 0.914(18) 1 d P . .
O9W O 0.1048(4) 0.1151(3) 0.3720(2) 0.0753(18) Uiso 1 1 d . . .
O10W O 0.6015(4) 0.3786(3) 0.1232(3) 0.0807(19) Uiso 1 1 d . . .
O11W O 0.5517(4) 0.5405(3) 0.2079(3) 0.068(3) Uiso 0.920(18) 1 d P . .
O12W O 0.9556(4) 0.7763(3) 0.3088(3) 0.084(2) Uiso 1 1 d . . .
O13W O 0.9676(4) 0.2516(3) 0.5973(3) 0.083(2) Uiso 1 1 d . . .
O14W O 0.5629(5) 0.4112(3) 0.2151(3) 0.080(3) Uiso 0.917(19) 1 d P . .
O15W O 0.8024(5) -0.0384(4) 0.6860(3) 0.084(4) Uiso 0.875(19) 1 d P . .
O16W O 0.8255(5) 0.2938(4) 1.2537(3) 0.064(3) Uiso 0.731(18) 1 d P . .
O17W O 0.7809(6) 0.8697(4) 0.2415(3) 0.117(3) Uiso 1 1 d . . .
O18W O 0.3205(6) 0.7067(4) 0.6997(4) 0.103(4) Uiso 0.85(2) 1 d P . .
O19W O 0.9079(5) -0.0401(4) 0.8108(3) 0.086(4) Uiso 0.823(19) 1 d P . .
O20W O 0.2696(6) 0.0799(4) 0.1904(4) 0.118(5) Uiso 0.95(2) 1 d P . .
O21W O 0.2954(7) 0.2604(5) 0.8240(4) 0.119(5) Uiso 0.86(2) 1 d P . .
O22W O 0.2223(7) 0.9587(5) 0.7850(4) 0.116(6) Uiso 0.75(2) 1 d P . .
O23W O -0.0293(9) 0.1257(6) 0.3118(5) 0.166(7) Uiso 0.89(3) 1 d P . .
024W O 0.3352(9) 0.8223(6) 0.6947(5) 0.131(7) Uiso 0.69(2) 1 d P . .
025W O 0.8894(9) 0.2150(7) 0.3354(6) 0.078(6) Uiso 0.453(19) 1 d P . .
O26W O 0.0860(11) 1.0035(8) 0.7369(7) 0.097(8) Uiso 0.46(2) 1 d P . .
O27W O 0.1990(12) 0.8789(8) 0.6976(7) 0.069(8) Uiso 0.323(19) 1 d P . .
O28W O 0.8835(12) 0.9512(9) 0.2210(8) 0.112(10) Uiso 0.45(2) 1 d P . .
O29W O 0.1404(7) 0.2987(5) 0.7863(4) 0.155(4) Uiso 1 1 d . . .
O30W O 0.3181(8) 0.1832(5) -0.1064(5) 0.113(6) Uiso 0.72(2) 1 d P . .


_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
Mn1 O50 2.145(5) . ?
Mn1 O49 2.188(5) . ?
Mn1 O52 2.211(5) . ?
Mn1 O51 2.247(5) . ?
Mn1 N1 2.263(5) . ?
Mn1 N2 2.297(5) . ?
Mn2 O53 2.143(5) . ?
Mn2 O54 2.178(5) . ?
Mn2 O56 2.194(5) . ?
Mn2 O55 2.215(5) . ?
Mn2 N4 2.243(5) . ?
Mn2 N3 2.276(5) . ?
S1 O18 1.441(5) . ?
S1 O17 1.442(4) . ?
S1 C23 1.755(6) . ?
S1 C1 1.779(6) . ?
S2 O19 1.437(4) . ?
S2 O20 1.446(4) . ?
S2 C7 1.747(6) . ?
S2 C5 1.781(5) . ?
S3 O22 1.432(5) . ?
S3 O21 1.435(5) . ?
S3 C11 1.767(6) . ?
S3 C13 1.769(6) . ?
S4 O24 1.446(5) . ?
S4 O23 1.448(4) . ?
S4 C19 1.737(6) . ?
S4 C17 1.767(6) . ?
S5 O6 1.448(5) . ?
S5 O7 1.449(5) . ?
S5 O5 1.453(5) . ?
S5 C3 1.789(6) . ?
S6 O8 1.431(5) . ?
S6 O10 1.443(5) . ?
S6 O9 1.461(5) . ?
S6 C9 1.767(6) . ?
S7 O12 1.434(5) . ?
S7 O11 1.444(5) . ?
S7 O13 1.453(6) . ?
S7 C15 1.778(6) . ?
S8 O15 1.396(7) . ?
S8 O14 1.417(6) . ?
S8 O16 1.422(6) . ?
S8 C21 1.759(6) . ?
S9 O41 1.436(4) . ?
S9 O42 1.445(4) . ?
S9 C47 1.741(6) . ?
S9 C25 1.759(6) . ?
S10 O43 1.438(4) . ?
S10 O44 1.440(5) . ?
S10 C31 1.744(6) . ?
S10 C29 1.781(6) . ?
S11 O46 1.436(4) . ?
S11 O45 1.448(4) . ?
S11 C37 1.761(6) . ?
S11 C35 1.764(6) . ?
S12 O48 1.440(5) . ?
S12 O47 1.447(5) . ?
S12 C41 1.752(6) . ?
S12 C43 1.766(6) . ?
S13 O31 1.296(9) . ?
S13 O29 1.330(9) . ?
S13 O30 1.410(11) . ?
S13 C27 1.776(6) . ?
S14 O34 1.439(5) . ?
S14 O32 1.450(5) . ?
S14 O33 1.464(4) . ?
S14 C33 1.765(6) . ?
S15 O35 1.421(5) . ?
S15 O36 1.444(5) . ?
S15 O37 1.455(6) . ?
S15 C39 1.767(6) . ?
S16 O38 1.434(5) . ?
S16 O40 1.452(5) . ?
S16 O39 1.452(5) . ?
S16 C45 1.768(6) . ?
N1 C49 1.316(7) . ?
N1 C60 1.361(8) . ?
N2 C56 1.316(8) . ?
N2 C57 1.346(8) . ?
N3 C61 1.328(8) . ?
N3 C72 1.367(7) . ?
N4 C68 1.348(8) . ?
N4 C69 1.353(8) . ?
N5 C73 1.332(9) . ?
N5 C84 1.355(8) . ?
N6 C80 1.330(8) . ?
N6 C81 1.358(8) . ?
N6 H6A 0.8800 . ?
N7 C85 1.318(12) . ?
N7 C96 1.372(9) . ?
N7 H7A 0.8800 . ?
N8 C92 1.314(10) . ?
N8 C93 1.395(10) . ?
N9 C97 1.323(9) . ?
N9 C108 1.367(8) . ?
N9 H9A 0.8800 . ?
N10 C105 1.333(9) . ?
N10 C104 1.342(10) . ?
N11 C109 1.328(9) . ?
N11 C120 1.356(8) . ?
N11 H11H 0.8800 . ?
N12 C116 1.322(11) . ?
N12 C117 1.377(9) . ?
N13 C121 1.353(11) . ?
N13 C132 1.376(11) . ?
N14 C128 1.288(10) . ?
N14 C129 1.355(10) . ?
N14 H14H 0.8800 . ?
N15 C133 1.328(10) . ?
N15 C144 1.354(9) . ?
N16 C140 1.311(9) . ?
N16 C141 1.362(9) . ?
N16 H16G 0.8800 . ?
N17 C145 1.320(9) . ?
N17 C156 1.356(8) . ?
N17 H17A 0.8800 . ?
N18 C152 1.322(9) . ?
N18 C153 1.357(8) . ?
N19 C157 1.317(8) . ?
N19 C168 1.382(7) . ?
N20 C164 1.334(8) . ?
N20 C165 1.350(8) . ?
N20 H20B 0.8800 . ?
C1 C2 1.371(8) . ?
C1 C6 1.410(8) . ?
C2 C3 1.379(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.376(8) . ?
C4 C5 1.370(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.417(8) . ?
C6 O1 1.341(7) . ?
C7 C8 1.394(8) . ?
C7 C12 1.431(8) . ?
C8 C9 1.402(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(8) . ?
C10 C11 1.370(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.433(8) . ?
C12 O2 1.287(7) . ?
C13 C14 1.394(9) . ?
C13 C18 1.416(8) . ?
C14 C15 1.380(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.403(9) . ?
C16 C17 1.379(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.416(8) . ?
C18 O3 1.338(7) . ?
C19 C20 1.378(8) . ?
C19 C24 1.434(8) . ?
C20 C21 1.404(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.401(8) . ?
C22 C23 1.375(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.427(8) . ?
C24 O4 1.271(7) . ?
C25 C26 1.395(8) . ?
C25 C30 1.411(8) . ?
C26 C27 1.392(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.377(8) . ?
C28 C29 1.398(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.406(8) . ?
C30 O25 1.319(7) . ?
C31 C32 1.385(8) . ?
C31 C36 1.432(8) . ?
C32 C33 1.404(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.382(8) . ?
C34 C35 1.402(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.422(8) . ?
C36 O26 1.282(7) . ?
C37 C42 1.401(9) . ?
C37 C38 1.411(9) . ?
C38 C39 1.390(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.393(9) . ?
C40 C41 1.395(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.414(8) . ?
C42 O27 1.365(8) . ?
C43 C44 1.390(8) . ?
C43 C48 1.429(9) . ?
C44 C45 1.371(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.387(8) . ?
C46 C47 1.394(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.426(8) . ?
C48 O28 1.264(7) . ?
C49 C50 1.396(9) . ?
C49 H49A 0.9500 . ?
C50 C51 1.368(10) . ?
C50 H50A 0.9500 . ?
C51 C59 1.390(9) . ?
C51 H51A 0.9500 . ?
C52 C53 1.351(10) . ?
C52 C59 1.457(10) . ?
C52 H52A 0.9500 . ?
C53 C58 1.427(10) . ?
C53 H53A 0.9500 . ?
C54 C55 1.342(10) . ?
C54 C58 1.413(9) . ?
C54 H54A 0.9500 . ?
C55 C56 1.381(10) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.403(9) . ?
C57 C60 1.453(8) . ?
C59 C60 1.385(8) . ?
C61 C62 1.376(10) . ?
C61 H61A 0.9500 . ?
C62 C63 1.373(10) . ?
C62 H62A 0.9500 . ?
C63 C71 1.391(10) . ?
C63 H63A 0.9500 . ?
C64 C65 1.322(10) . ?
C64 C71 1.423(9) . ?
C64 H64A 0.9500 . ?
C65 C70 1.417(10) . ?
C65 H65A 0.9500 . ?
C66 C67 1.335(11) . ?
C66 C70 1.394(10) . ?
C66 H66A 0.9500 . ?
C67 C68 1.400(10) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C69 C70 1.412(8) . ?
C69 C72 1.453(9) . ?
C71 C72 1.402(9) . ?
C73 C74 1.396(11) . ?
C73 H73A 0.9500 . ?
C74 C75 1.378(12) . ?
C74 H74A 0.9500 . ?
C75 C83 1.387(10) . ?
C75 H75A 0.9500 . ?
C76 C77 1.317(10) . ?
C76 C83 1.424(10) . ?
C76 H76A 0.9500 . ?
C77 C82 1.433(9) . ?
C77 H77A 0.9500 . ?
C78 C79 1.354(10) . ?
C78 C82 1.418(9) . ?
C78 H78A 0.9500 . ?
C79 C80 1.380(9) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C82 1.401(8) . ?
C81 C84 1.428(9) . ?
C83 C84 1.408(10) . ?
C85 C86 1.330(15) . ?
C85 H85A 0.9500 . ?
C86 C87 1.379(15) . ?
C86 H86A 0.9500 . ?
C87 C95 1.397(12) . ?
C87 H87A 0.9500 . ?
C88 C89 1.328(12) . ?
C88 C95 1.490(12) . ?
C88 H88A 0.9500 . ?
C89 C94 1.428(11) . ?
C89 H89A 0.9500 . ?
C90 C91 1.318(12) . ?
C90 C94 1.418(11) . ?
C90 H90A 0.9500 . ?
C91 C92 1.424(13) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
C93 C94 1.381(10) . ?
C93 C96 1.398(11) . ?
C95 C96 1.364(11) . ?
C97 C98 1.400(10) . ?
C97 H97A 0.9500 . ?
C98 C99 1.365(12) . ?
C98 H98A 0.9500 . ?
C99 C107 1.397(12) . ?
C99 H99A 0.9500 . ?
C100 C101 1.314(13) . ?
C100 C107 1.419(12) . ?
C100 H10B 0.9500 . ?
C101 C106 1.470(13) . ?
C101 H10C 0.9500 . ?
C102 C103 1.348(14) . ?
C102 C106 1.384(13) . ?
C102 H10D 0.9500 . ?
C103 C104 1.373(14) . ?
C103 H10E 0.9500 . ?
C104 H10F 0.9500 . ?
C105 C108 1.407(10) . ?
C105 C106 1.423(10) . ?
C107 C108 1.418(9) . ?
C109 C110 1.375(10) . ?
C109 H10H 0.9500 . ?
C110 C111 1.378(11) . ?
C110 H11A 0.9500 . ?
C111 C119 1.384(10) . ?
C111 H11B 0.9500 . ?
C112 C113 1.343(12) . ?
C112 C119 1.436(10) . ?
C112 H11C 0.9500 . ?
C113 C118 1.421(12) . ?
C113 H11D 0.9500 . ?
C114 C115 1.348(15) . ?
C114 C118 1.412(13) . ?
C114 H11E 0.9500 . ?
C115 C116 1.389(16) . ?
C115 H11F 0.9500 . ?
C116 H11G 0.9500 . ?
C117 C118 1.389(11) . ?
C117 C120 1.432(9) . ?
C119 C120 1.397(9) . ?
C121 C122 1.338(15) . ?
C121 H12A 0.9500 . ?
C122 C123 1.403(16) . ?
C122 H12B 0.9500 . ?
C123 C131 1.395(13) . ?
C123 H12C 0.9500 . ?
C124 C125 1.355(13) . ?
C124 C131 1.361(13) . ?
C124 H12E 0.9500 . ?
C125 C130 1.449(13) . ?
C125 H12F 0.9500 . ?
C126 C130 1.365(12) . ?
C126 C127 1.407(16) . ?
C126 H12G 0.9500 . ?
C127 C128 1.362(16) . ?
C127 H12H 0.9500 . ?
C128 H12I 0.9500 . ?
C129 C132 1.427(11) . ?
C129 C130 1.448(12) . ?
C131 C132 1.369(12) . ?
C133 C134 1.422(13) . ?
C133 H13A 0.9500 . ?
C134 C135 1.331(13) . ?
C134 H13B 0.9500 . ?
C135 C143 1.408(10) . ?
C135 H13C 0.9500 . ?
C136 C137 1.348(10) . ?
C136 C143 1.434(11) . ?
C136 H13D 0.9500 . ?
C137 C142 1.441(10) . ?
C137 H13E 0.9500 . ?
C138 C139 1.347(11) . ?
C138 C142 1.387(10) . ?
C138 H13F 0.9500 . ?
C139 C140 1.420(10) . ?
C139 H13G 0.9500 . ?
C140 H14B 0.9500 . ?
C141 C142 1.414(9) . ?
C141 C144 1.419(9) . ?
C143 C144 1.391(10) . ?
C145 C146 1.378(12) . ?
C145 H14C 0.9500 . ?
C146 C147 1.372(12) . ?
C146 H14D 0.9500 . ?
C147 C155 1.438(11) . ?
C147 H14E 0.9500 . ?
C148 C149 1.362(11) . ?
C148 C155 1.420(10) . ?
C148 H14F 0.9500 . ?
C149 C154 1.431(10) . ?
C149 H14G 0.9500 . ?
C150 C151 1.356(12) . ?
C150 C154 1.417(11) . ?
C150 H15A 0.9500 . ?
C151 C152 1.381(11) . ?
C151 H15B 0.9500 . ?
C152 H15C 0.9500 . ?
C153 C154 1.413(9) . ?
C153 C156 1.418(9) . ?
C155 C156 1.393(10) . ?
C157 C158 1.402(10) . ?
C157 H15D 0.9500 . ?
C158 C159 1.386(10) . ?
C158 H15E 0.9500 . ?
C159 C167 1.419(9) . ?
C159 H15F 0.9500 . ?
C160 C161 1.334(10) . ?
C160 C167 1.434(9) . ?
C160 H16E 0.9500 . ?
C161 C166 1.435(10) . ?
C161 H16B 0.9500 . ?
C162 C163 1.374(11) . ?
C162 C166 1.393(10) . ?
C162 H16C 0.9500 . ?
C163 C164 1.397(10) . ?
C163 H16D 0.9500 . ?
C164 H16F 0.9500 . ?
C165 C168 1.406(9) . ?
C165 C166 1.410(8) . ?
C167 C168 1.393(9) . ?
O26W O28W 1.34(2) 2_676 ?
O28W O26W 1.34(2) 2_676 ?

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
O50 Mn1 O49 85.30(18) . . ?
O50 Mn1 O52 103.5(2) . . ?
O49 Mn1 O52 79.26(18) . . ?
O50 Mn1 O51 92.70(19) . . ?
O49 Mn1 O51 160.17(18) . . ?
O52 Mn1 O51 82.05(18) . . ?
O50 Mn1 N1 92.35(18) . . ?
O49 Mn1 N1 115.80(18) . . ?
O52 Mn1 N1 159.27(19) . . ?
O51 Mn1 N1 83.97(17) . . ?
O50 Mn1 N2 160.18(19) . . ?
O49 Mn1 N2 89.82(18) . . ?
O52 Mn1 N2 94.40(19) . . ?
O51 Mn1 N2 98.20(19) . . ?
N1 Mn1 N2 72.52(17) . . ?
O53 Mn2 O54 95.1(2) . . ?
O53 Mn2 O56 85.74(18) . . ?
O54 Mn2 O56 93.77(18) . . ?
O53 Mn2 O55 84.62(18) . . ?
O54 Mn2 O55 93.79(18) . . ?
O56 Mn2 O55 168.23(17) . . ?
O53 Mn2 N4 173.3(2) . . ?
O54 Mn2 N4 91.11(19) . . ?
O56 Mn2 N4 96.37(18) . . ?
O55 Mn2 N4 92.49(18) . . ?
O53 Mn2 N3 100.2(2) . . ?
O54 Mn2 N3 164.68(18) . . ?
O56 Mn2 N3 88.57(18) . . ?
O55 Mn2 N3 86.52(18) . . ?
N4 Mn2 N3 73.58(19) . . ?
O18 S1 O17 116.8(3) . . ?
O18 S1 C23 107.9(3) . . ?
O17 S1 C23 109.7(3) . . ?
O18 S1 C1 106.4(3) . . ?
O17 S1 C1 106.7(3) . . ?
C23 S1 C1 109.2(3) . . ?
O19 S2 O20 118.5(3) . . ?
O19 S2 C7 107.4(3) . . ?
O20 S2 C7 108.7(3) . . ?
O19 S2 C5 106.0(3) . . ?
O20 S2 C5 108.4(3) . . ?
C7 S2 C5 107.2(3) . . ?
O22 S3 O21 117.5(3) . . ?
O22 S3 C11 110.1(3) . . ?
O21 S3 C11 107.7(3) . . ?
O22 S3 C13 108.2(3) . . ?
O21 S3 C13 107.6(3) . . ?
C11 S3 C13 104.9(3) . . ?
O24 S4 O23 117.0(3) . . ?
O24 S4 C19 108.3(3) . . ?
O23 S4 C19 110.1(3) . . ?
O24 S4 C17 107.2(3) . . ?
O23 S4 C17 105.3(3) . . ?
C19 S4 C17 108.5(3) . . ?
O6 S5 O7 112.7(3) . . ?
O6 S5 O5 111.2(4) . . ?
O7 S5 O5 114.7(4) . . ?
O6 S5 C3 105.1(3) . . ?
O7 S5 C3 106.5(3) . . ?
O5 S5 C3 105.8(3) . . ?
O8 S6 O10 115.1(3) . . ?
O8 S6 O9 111.9(3) . . ?
O10 S6 O9 111.5(4) . . ?
O8 S6 C9 107.3(3) . . ?
O10 S6 C9 104.5(3) . . ?
O9 S6 C9 105.6(3) . . ?
O12 S7 O11 112.8(4) . . ?
O12 S7 O13 115.0(4) . . ?
O11 S7 O13 110.5(3) . . ?
O12 S7 C15 106.9(3) . . ?
O11 S7 C15 106.4(3) . . ?
O13 S7 C15 104.5(3) . . ?
O15 S8 O14 112.5(5) . . ?
O15 S8 O16 112.2(6) . . ?
O14 S8 O16 112.4(5) . . ?
O15 S8 C21 105.3(3) . . ?
O14 S8 C21 106.9(3) . . ?
O16 S8 C21 107.0(3) . . ?
O41 S9 O42 117.3(3) . . ?
O41 S9 C47 108.5(3) . . ?
O42 S9 C47 108.9(3) . . ?
O41 S9 C25 106.8(3) . . ?
O42 S9 C25 105.2(3) . . ?
C47 S9 C25 110.0(3) . . ?
O43 S10 O44 118.7(3) . . ?
O43 S10 C31 109.7(3) . . ?
O44 S10 C31 107.0(3) . . ?
O43 S10 C29 108.5(3) . . ?
O44 S10 C29 106.7(3) . . ?
C31 S10 C29 105.4(3) . . ?
O46 S11 O45 118.1(3) . . ?
O46 S11 C37 107.9(3) . . ?
O45 S11 C37 105.9(3) . . ?
O46 S11 C35 108.2(3) . . ?
O45 S11 C35 108.3(3) . . ?
C37 S11 C35 108.2(3) . . ?
O48 S12 O47 116.5(3) . . ?
O48 S12 C41 105.5(3) . . ?
O47 S12 C41 108.9(3) . . ?
O48 S12 C43 108.6(3) . . ?
O47 S12 C43 108.5(3) . . ?
C41 S12 C43 108.6(3) . . ?
O31 S13 O29 124.3(7) . . ?
O31 S13 O30 104.5(9) . . ?
O29 S13 O30 100.0(8) . . ?
O31 S13 C27 110.1(4) . . ?
O29 S13 C27 110.5(4) . . ?
O30 S13 C27 105.1(5) . . ?
O34 S14 O32 113.3(3) . . ?
O34 S14 O33 112.9(3) . . ?
O32 S14 O33 112.0(3) . . ?
O34 S14 C33 106.5(3) . . ?
O32 S14 C33 105.6(3) . . ?
O33 S14 C33 105.9(3) . . ?
O35 S15 O36 112.8(3) . . ?
O35 S15 O37 113.1(4) . . ?
O36 S15 O37 111.4(4) . . ?
O35 S15 C39 107.1(3) . . ?
O36 S15 C39 106.4(3) . . ?
O37 S15 C39 105.4(3) . . ?
O38 S16 O40 112.6(3) . . ?
O38 S16 O39 112.1(3) . . ?
O40 S16 O39 112.1(3) . . ?
O38 S16 C45 108.0(3) . . ?
O40 S16 C45 105.7(3) . . ?
O39 S16 C45 105.9(3) . . ?
C49 N1 C60 117.8(5) . . ?
C49 N1 Mn1 125.2(4) . . ?
C60 N1 Mn1 116.8(4) . . ?
C56 N2 C57 118.1(6) . . ?
C56 N2 Mn1 126.3(4) . . ?
C57 N2 Mn1 115.6(4) . . ?
C61 N3 C72 117.2(6) . . ?
C61 N3 Mn2 127.7(4) . . ?
C72 N3 Mn2 115.1(4) . . ?
C68 N4 C69 117.6(6) . . ?
C68 N4 Mn2 125.9(5) . . ?
C69 N4 Mn2 116.4(4) . . ?
C73 N5 C84 116.6(6) . . ?
C80 N6 C81 123.0(6) . . ?
C80 N6 H6A 118.5 . . ?
C81 N6 H6A 118.5 . . ?
C85 N7 C96 122.6(9) . . ?
C85 N7 H7A 118.7 . . ?
C96 N7 H7A 118.7 . . ?
C92 N8 C93 115.4(7) . . ?
C97 N9 C108 124.5(6) . . ?
C97 N9 H9A 117.8 . . ?
C108 N9 H9A 117.8 . . ?
C105 N10 C104 115.8(8) . . ?
C109 N11 C120 122.6(6) . . ?
C109 N11 H11H 118.7 . . ?
C120 N11 H11H 118.7 . . ?
C116 N12 C117 116.0(9) . . ?
C121 N13 C132 113.0(9) . . ?
C128 N14 C129 120.4(10) . . ?
C128 N14 H14H 119.8 . . ?
C129 N14 H14H 119.8 . . ?
C133 N15 C144 115.5(8) . . ?
C140 N16 C141 123.4(6) . . ?
C140 N16 H16G 118.3 . . ?
C141 N16 H16G 118.3 . . ?
C145 N17 C156 123.6(7) . . ?
C145 N17 H17A 118.2 . . ?
C156 N17 H17A 118.2 . . ?
C152 N18 C153 116.3(6) . . ?
C157 N19 C168 117.0(6) . . ?
C164 N20 C165 123.9(6) . . ?
C164 N20 H20B 118.1 . . ?
C165 N20 H20B 118.1 . . ?
C2 C1 C6 121.2(5) . . ?
C2 C1 S1 117.1(4) . . ?
C6 C1 S1 121.1(4) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 S5 120.7(5) . . ?
C2 C3 S5 119.0(4) . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 S2 117.8(4) . . ?
C6 C5 S2 121.3(4) . . ?
O1 C6 C1 119.4(5) . . ?
O1 C6 C5 123.3(5) . . ?
C1 C6 C5 117.3(5) . . ?
C8 C7 C12 122.5(5) . . ?
C8 C7 S2 117.9(4) . . ?
C12 C7 S2 119.6(4) . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 S6 119.2(4) . . ?
C8 C9 S6 121.0(4) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 123.8(5) . . ?
C10 C11 S3 117.7(4) . . ?
C12 C11 S3 118.4(4) . . ?
O2 C12 C7 124.2(5) . . ?
O2 C12 C11 121.9(5) . . ?
C7 C12 C11 113.9(5) . . ?
C14 C13 C18 120.8(5) . . ?
C14 C13 S3 117.0(5) . . ?
C18 C13 S3 122.2(5) . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 119.5(6) . . ?
C14 C15 S7 121.5(5) . . ?
C16 C15 S7 118.9(5) . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 S4 117.7(4) . . ?
C18 C17 S4 121.1(5) . . ?
O3 C18 C13 123.8(5) . . ?
O3 C18 C17 118.6(5) . . ?
C13 C18 C17 117.6(5) . . ?
C20 C19 C24 123.6(6) . . ?
C20 C19 S4 117.2(5) . . ?
C24 C19 S4 119.1(4) . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 118.7(6) . . ?
C22 C21 S8 120.6(5) . . ?
C20 C21 S8 120.6(5) . . ?
C23 C22 C21 120.1(6) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 124.0(5) . . ?
C22 C23 S1 117.1(5) . . ?
C24 C23 S1 118.9(4) . . ?
O4 C24 C23 123.9(5) . . ?
O4 C24 C19 122.8(5) . . ?
C23 C24 C19 113.3(5) . . ?
C26 C25 C30 121.4(5) . . ?
C26 C25 S9 116.0(4) . . ?
C30 C25 S9 122.3(4) . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 S13 120.8(5) . . ?
C26 C27 S13 118.1(4) . . ?
C27 C28 C29 119.7(6) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C28 C29 C30 121.2(5) . . ?
C28 C29 S10 116.7(5) . . ?
C30 C29 S10 122.0(4) . . ?
O25 C30 C29 124.3(5) . . ?
O25 C30 C25 118.3(5) . . ?
C29 C30 C25 117.4(5) . . ?
C32 C31 C36 122.4(5) . . ?
C32 C31 S10 118.2(4) . . ?
C36 C31 S10 119.4(4) . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 S14 121.1(5) . . ?
C32 C33 S14 119.0(5) . . ?
C33 C34 C35 118.8(5) . . ?
C33 C34 H34A 120.6 . . ?
C35 C34 H34A 120.6 . . ?
C34 C35 C36 124.2(5) . . ?
C34 C35 S11 117.7(4) . . ?
C36 C35 S11 117.9(4) . . ?
O26 C36 C35 122.5(5) . . ?
O26 C36 C31 123.4(5) . . ?
C35 C36 C31 114.0(5) . . ?
C42 C37 C38 121.0(5) . . ?
C42 C37 S11 121.3(5) . . ?
C38 C37 S11 117.4(4) . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 119.6(6) . . ?
C38 C39 S15 119.7(5) . . ?
C40 C39 S15 120.7(5) . . ?
C39 C40 C41 120.3(6) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C40 C41 C42 121.1(6) . . ?
C40 C41 S12 117.2(4) . . ?
C42 C41 S12 121.3(5) . . ?
O27 C42 C37 124.2(6) . . ?
O27 C42 C41 118.1(6) . . ?
C37 C42 C41 117.6(6) . . ?
C44 C43 C48 123.9(5) . . ?
C44 C43 S12 117.0(5) . . ?
C48 C43 S12 118.9(5) . . ?
C45 C44 C43 120.0(6) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 119.2(6) . . ?
C44 C45 S16 120.7(5) . . ?
C46 C45 S16 120.1(5) . . ?
C45 C46 C47 121.0(5) . . ?
C45 C46 H46A 119.5 . . ?
C47 C46 H46A 119.5 . . ?
C46 C47 C48 122.4(5) . . ?
C46 C47 S9 116.8(4) . . ?
C48 C47 S9 120.5(5) . . ?
O28 C48 C47 123.2(6) . . ?
O28 C48 C43 123.4(6) . . ?
C47 C48 C43 113.3(5) . . ?
N1 C49 C50 122.8(6) . . ?
N1 C49 H49A 118.6 . . ?
C50 C49 H49A 118.6 . . ?
C51 C50 C49 119.2(6) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
C50 C51 C59 119.3(6) . . ?
C50 C51 H51A 120.4 . . ?
C59 C51 H51A 120.4 . . ?
C53 C52 C59 121.4(6) . . ?
C53 C52 H52A 119.3 . . ?
C59 C52 H52A 119.3 . . ?
C52 C53 C58 120.6(7) . . ?
C52 C53 H53A 119.7 . . ?
C58 C53 H53A 119.7 . . ?
C55 C54 C58 119.7(7) . . ?
C55 C54 H54A 120.2 . . ?
C58 C54 H54A 120.2 . . ?
C54 C55 C56 119.7(7) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
N2 C56 C55 123.0(7) . . ?
N2 C56 H56A 118.5 . . ?
C55 C56 H56A 118.5 . . ?
N2 C57 C58 122.9(6) . . ?
N2 C57 C60 118.0(5) . . ?
C58 C57 C60 119.1(6) . . ?
C57 C58 C54 116.4(6) . . ?
C57 C58 C53 119.9(6) . . ?
C54 C58 C53 123.6(7) . . ?
C60 C59 C51 117.9(7) . . ?
C60 C59 C52 118.5(6) . . ?
C51 C59 C52 123.6(6) . . ?
N1 C60 C59 123.0(6) . . ?
N1 C60 C57 116.8(5) . . ?
C59 C60 C57 120.3(6) . . ?
N3 C61 C62 123.5(7) . . ?
N3 C61 H61A 118.2 . . ?
C62 C61 H61A 118.2 . . ?
C63 C62 C61 119.3(7) . . ?
C63 C62 H62A 120.3 . . ?
C61 C62 H62A 120.3 . . ?
C62 C63 C71 119.7(7) . . ?
C62 C63 H63A 120.1 . . ?
C71 C63 H63A 120.1 . . ?
C65 C64 C71 122.5(7) . . ?
C65 C64 H64A 118.8 . . ?
C71 C64 H64A 118.8 . . ?
C64 C65 C70 121.8(6) . . ?
C64 C65 H65A 119.1 . . ?
C70 C65 H65A 119.1 . . ?
C67 C66 C70 120.1(6) . . ?
C67 C66 H66A 119.9 . . ?
C70 C66 H66A 119.9 . . ?
C66 C67 C68 120.9(7) . . ?
C66 C67 H67A 119.5 . . ?
C68 C67 H67A 119.5 . . ?
N4 C68 C67 121.2(7) . . ?
N4 C68 H68A 119.4 . . ?
C67 C68 H68A 119.4 . . ?
N4 C69 C70 123.4(6) . . ?
N4 C69 C72 117.7(5) . . ?
C70 C69 C72 118.9(6) . . ?
C66 C70 C69 116.7(7) . . ?
C66 C70 C65 124.5(6) . . ?
C69 C70 C65 118.8(7) . . ?
C63 C71 C72 117.2(6) . . ?
C63 C71 C64 124.6(7) . . ?
C72 C71 C64 118.1(6) . . ?
N3 C72 C71 123.0(6) . . ?
N3 C72 C69 117.2(5) . . ?
C71 C72 C69 119.8(6) . . ?
N5 C73 C74 123.1(7) . . ?
N5 C73 H73A 118.4 . . ?
C74 C73 H73A 118.4 . . ?
C75 C74 C73 119.5(7) . . ?
C75 C74 H74A 120.2 . . ?
C73 C74 H74A 120.2 . . ?
C74 C75 C83 119.5(8) . . ?
C74 C75 H75A 120.2 . . ?
C83 C75 H75A 120.2 . . ?
C77 C76 C83 121.7(7) . . ?
C77 C76 H76A 119.2 . . ?
C83 C76 H76A 119.2 . . ?
C76 C77 C82 121.1(6) . . ?
C76 C77 H77A 119.5 . . ?
C82 C77 H77A 119.5 . . ?
C79 C78 C82 120.6(6) . . ?
C79 C78 H78A 119.7 . . ?
C82 C78 H78A 119.7 . . ?
C78 C79 C80 120.0(6) . . ?
C78 C79 H79A 120.0 . . ?
C80 C79 H79A 120.0 . . ?
N6 C80 C79 119.8(7) . . ?
N6 C80 H80A 120.1 . . ?
C79 C80 H80A 120.1 . . ?
N6 C81 C82 119.0(6) . . ?
N6 C81 C84 119.3(6) . . ?
C82 C81 C84 121.7(6) . . ?
C81 C82 C78 117.5(6) . . ?
C81 C82 C77 118.2(6) . . ?
C78 C82 C77 124.2(6) . . ?
C75 C83 C84 116.8(7) . . ?
C75 C83 C76 122.9(7) . . ?
C84 C83 C76 120.3(6) . . ?
N5 C84 C83 124.5(6) . . ?
N5 C84 C81 118.5(6) . . ?
C83 C84 C81 117.0(6) . . ?
N7 C85 C86 121.9(10) . . ?
N7 C85 H85A 119.1 . . ?
C86 C85 H85A 119.1 . . ?
C85 C86 C87 118.6(10) . . ?
C85 C86 H86A 120.7 . . ?
C87 C86 H86A 120.7 . . ?
C86 C87 C95 119.8(10) . . ?
C86 C87 H87A 120.1 . . ?
C95 C87 H87A 120.1 . . ?
C89 C88 C95 119.3(8) . . ?
C89 C88 H88A 120.3 . . ?
C95 C88 H88A 120.3 . . ?
C88 C89 C94 121.9(8) . . ?
C88 C89 H89A 119.1 . . ?
C94 C89 H89A 119.1 . . ?
C91 C90 C94 120.9(9) . . ?
C91 C90 H90A 119.6 . . ?
C94 C90 H90A 119.6 . . ?
C90 C91 C92 118.0(9) . . ?
C90 C91 H91A 121.0 . . ?
C92 C91 H91A 121.0 . . ?
N8 C92 C91 125.1(8) . . ?
N8 C92 H92A 117.4 . . ?
C91 C92 H92A 117.4 . . ?
C94 C93 N8 123.2(8) . . ?
C94 C93 C96 119.4(7) . . ?
N8 C93 C96 117.4(7) . . ?
C93 C94 C90 117.5(8) . . ?
C93 C94 C89 119.3(7) . . ?
C90 C94 C89 123.2(8) . . ?
C96 C95 C87 119.8(9) . . ?
C96 C95 C88 117.3(7) . . ?
C87 C95 C88 122.9(9) . . ?
C95 C96 N7 117.3(8) . . ?
C95 C96 C93 122.6(7) . . ?
N7 C96 C93 120.1(7) . . ?
N9 C97 C98 119.4(7) . . ?
N9 C97 H97A 120.3 . . ?
C98 C97 H97A 120.3 . . ?
C99 C98 C97 118.6(8) . . ?
C99 C98 H98A 120.7 . . ?
C97 C98 H98A 120.7 . . ?
C98 C99 C107 122.2(7) . . ?
C98 C99 H99A 118.9 . . ?
C107 C99 H99A 118.9 . . ?
C101 C100 C107 122.2(8) . . ?
C101 C100 H10B 118.9 . . ?
C107 C100 H10B 118.9 . . ?
C100 C101 C106 121.9(8) . . ?
C100 C101 H10C 119.1 . . ?
C106 C101 H10C 119.1 . . ?
C103 C102 C106 120.1(9) . . ?
C103 C102 H10D 119.9 . . ?
C106 C102 H10D 119.9 . . ?
C102 C103 C104 119.0(10) . . ?
C102 C103 H10E 120.5 . . ?
C104 C103 H10E 120.5 . . ?
N10 C104 C103 124.5(10) . . ?
N10 C104 H10F 117.7 . . ?
C103 C104 H10F 117.7 . . ?
N10 C105 C108 117.7(6) . . ?
N10 C105 C106 123.8(7) . . ?
C108 C105 C106 118.5(7) . . ?
C102 C106 C105 116.7(9) . . ?
C102 C106 C101 125.7(9) . . ?
C105 C106 C101 117.6(8) . . ?
C99 C107 C108 117.7(7) . . ?
C99 C107 C100 124.9(8) . . ?
C108 C107 C100 117.4(8) . . ?
N9 C108 C105 119.9(6) . . ?
N9 C108 C107 117.7(6) . . ?
C105 C108 C107 122.4(6) . . ?
N11 C109 C110 120.7(7) . . ?
N11 C109 H10H 119.6 . . ?
C110 C109 H10H 119.6 . . ?
C109 C110 C111 119.0(7) . . ?
C109 C110 H11A 120.5 . . ?
C111 C110 H11A 120.5 . . ?
C110 C111 C119 119.9(7) . . ?
C110 C111 H11B 120.1 . . ?
C119 C111 H11B 120.1 . . ?
C113 C112 C119 120.9(7) . . ?
C113 C112 H11C 119.6 . . ?
C119 C112 H11C 119.6 . . ?
C112 C113 C118 121.9(8) . . ?
C112 C113 H11D 119.1 . . ?
C118 C113 H11D 119.1 . . ?
C115 C114 C118 118.9(10) . . ?
C115 C114 H11E 120.6 . . ?
C118 C114 H11E 120.6 . . ?
C114 C115 C116 121.4(9) . . ?
C114 C115 H11F 119.3 . . ?
C116 C115 H11F 119.3 . . ?
N12 C116 C115 122.6(10) . . ?
N12 C116 H11G 118.7 . . ?
C115 C116 H11G 118.7 . . ?
N12 C117 C118 125.0(7) . . ?
N12 C117 C120 116.9(6) . . ?
C118 C117 C120 118.0(7) . . ?
C117 C118 C114 116.1(9) . . ?
C117 C118 C113 119.7(8) . . ?
C114 C118 C113 124.2(9) . . ?
C111 C119 C120 119.7(7) . . ?
C111 C119 C112 123.1(7) . . ?
C120 C119 C112 117.2(7) . . ?
N11 C120 C119 118.1(6) . . ?
N11 C120 C117 119.5(6) . . ?
C119 C120 C117 122.3(6) . . ?
C122 C121 N13 127.0(12) . . ?
C122 C121 H12A 116.5 . . ?
N13 C121 H12A 116.5 . . ?
C121 C122 C123 118.3(11) . . ?
C121 C122 H12B 120.8 . . ?
C123 C122 H12B 120.8 . . ?
C131 C123 C122 118.2(12) . . ?
C131 C123 H12C 120.9 . . ?
C122 C123 H12C 120.9 . . ?
C125 C124 C131 123.5(10) . . ?
C125 C124 H12E 118.2 . . ?
C131 C124 H12E 118.2 . . ?
C124 C125 C130 118.7(9) . . ?
C124 C125 H12F 120.7 . . ?
C130 C125 H12F 120.7 . . ?
C130 C126 C127 121.4(11) . . ?
C130 C126 H12G 119.3 . . ?
C127 C126 H12G 119.3 . . ?
C128 C127 C126 116.7(9) . . ?
C128 C127 H12H 121.6 . . ?
C126 C127 H12H 121.6 . . ?
N14 C128 C127 124.8(11) . . ?
N14 C128 H12I 117.6 . . ?
C127 C128 H12I 117.6 . . ?
N14 C129 C132 120.0(8) . . ?
N14 C129 C130 119.8(8) . . ?
C132 C129 C130 120.2(7) . . ?
C126 C130 C129 116.8(10) . . ?
C126 C130 C125 125.8(10) . . ?
C129 C130 C125 117.4(7) . . ?
C124 C131 C132 121.8(9) . . ?
C124 C131 C123 120.0(10) . . ?
C132 C131 C123 118.0(10) . . ?
C131 C132 N13 125.3(8) . . ?
C131 C132 C129 118.3(8) . . ?
N13 C132 C129 116.4(8) . . ?
N15 C133 C134 123.5(8) . . ?
N15 C133 H13A 118.3 . . ?
C134 C133 H13A 118.3 . . ?
C135 C134 C133 120.2(8) . . ?
C135 C134 H13B 119.9 . . ?
C133 C134 H13B 119.9 . . ?
C134 C135 C143 118.2(9) . . ?
C134 C135 H13C 120.9 . . ?
C143 C135 H13C 120.9 . . ?
C137 C136 C143 122.4(8) . . ?
C137 C136 H13D 118.8 . . ?
C143 C136 H13D 118.8 . . ?
C136 C137 C142 119.8(7) . . ?
C136 C137 H13E 120.1 . . ?
C142 C137 H13E 120.1 . . ?
C139 C138 C142 122.1(7) . . ?
C139 C138 H13F 119.0 . . ?
C142 C138 H13F 119.0 . . ?
C138 C139 C140 118.0(7) . . ?
C138 C139 H13G 121.0 . . ?
C140 C139 H13G 121.0 . . ?
N16 C140 C139 120.2(8) . . ?
N16 C140 H14B 119.9 . . ?
C139 C140 H14B 119.9 . . ?
N16 C141 C142 117.9(6) . . ?
N16 C141 C144 120.1(6) . . ?
C142 C141 C144 122.0(7) . . ?
C138 C142 C141 118.4(7) . . ?
C138 C142 C137 123.7(6) . . ?
C141 C142 C137 117.9(6) . . ?
C144 C143 C135 118.3(8) . . ?
C144 C143 C136 119.4(7) . . ?
C135 C143 C136 122.4(8) . . ?
N15 C144 C143 124.4(7) . . ?
N15 C144 C141 117.1(7) . . ?
C143 C144 C141 118.5(6) . . ?
N17 C145 C146 120.9(8) . . ?
N17 C145 H14C 119.5 . . ?
C146 C145 H14C 119.5 . . ?
C147 C146 C145 119.0(8) . . ?
C147 C146 H14D 120.5 . . ?
C145 C146 H14D 120.5 . . ?
C146 C147 C155 119.8(8) . . ?
C146 C147 H14E 120.1 . . ?
C155 C147 H14E 120.1 . . ?
C149 C148 C155 119.8(7) . . ?
C149 C148 H14F 120.1 . . ?
C155 C148 H14F 120.1 . . ?
C148 C149 C154 121.4(7) . . ?
C148 C149 H14G 119.3 . . ?
C154 C149 H14G 119.3 . . ?
C151 C150 C154 119.9(7) . . ?
C151 C150 H15A 120.0 . . ?
C154 C150 H15A 120.0 . . ?
C150 C151 C152 119.1(8) . . ?
C150 C151 H15B 120.5 . . ?
C152 C151 H15B 120.5 . . ?
N18 C152 C151 124.8(8) . . ?
N18 C152 H15C 117.6 . . ?
C151 C152 H15C 117.6 . . ?
N18 C153 C154 124.1(6) . . ?
N18 C153 C156 117.9(6) . . ?
C154 C153 C156 118.0(6) . . ?
C153 C154 C150 115.8(7) . . ?
C153 C154 C149 119.5(7) . . ?
C150 C154 C149 124.7(7) . . ?
C156 C155 C148 119.5(7) . . ?
C156 C155 C147 118.2(7) . . ?
C148 C155 C147 122.3(8) . . ?
N17 C156 C155 118.5(6) . . ?
N17 C156 C153 119.8(6) . . ?
C155 C156 C153 121.7(6) . . ?
N19 C157 C158 124.1(6) . . ?
N19 C157 H15D 118.0 . . ?
C158 C157 H15D 118.0 . . ?
C159 C158 C157 119.3(7) . . ?
C159 C158 H15E 120.3 . . ?
C157 C158 H15E 120.3 . . ?
C158 C159 C167 118.1(7) . . ?
C158 C159 H15F 121.0 . . ?
C167 C159 H15F 121.0 . . ?
C161 C160 C167 121.3(6) . . ?
C161 C160 H16E 119.4 . . ?
C167 C160 H16E 119.4 . . ?
C160 C161 C166 121.1(6) . . ?
C160 C161 H16B 119.4 . . ?
C166 C161 H16B 119.4 . . ?
C163 C162 C166 120.8(7) . . ?
C163 C162 H16C 119.6 . . ?
C166 C162 H16C 119.6 . . ?
C162 C163 C164 119.6(7) . . ?
C162 C163 H16D 120.2 . . ?
C164 C163 H16D 120.2 . . ?
N20 C164 C163 118.8(7) . . ?
N20 C164 H16F 120.6 . . ?
C163 C164 H16F 120.6 . . ?
N20 C165 C168 119.7(5) . . ?
N20 C165 C166 118.8(6) . . ?
C168 C165 C166 121.4(6) . . ?
C162 C166 C165 118.1(6) . . ?
C162 C166 C161 124.3(6) . . ?
C165 C166 C161 117.6(6) . . ?
C168 C167 C159 118.3(6) . . ?
C168 C167 C160 119.3(6) . . ?
C159 C167 C160 122.4(6) . . ?
N19 C168 C167 123.1(6) . . ?
N19 C168 C165 117.7(6) . . ?
C167 C168 C165 119.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.508
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.141

####end

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 686610'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Cu4 (C10H8N2)6 (C24H12S8O16) 8.62H2O'
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu4 [C10H8N2]6 [C24H12S8O16] 8.62H2O'
_chemical_formula_sum            'C84 H73.24 Cu4 N12 O32.62 S8'
_chemical_formula_weight         2283.35

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.5614(11)
_cell_length_b                   27.357(2)
_cell_length_c                   17.1673(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.566(4)
_cell_angle_gamma                90.00
_cell_volume                     4547.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    5441
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.79

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2332
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_process_details   
; SADABS, Sheldrick, 1996
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23475
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7995
_reflns_number_gt                6282
_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.
;

_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)+(0.0512P)²+1.2544P] 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         7995
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.63299(4) -0.069523(13) 0.98266(3) 0.01823(12) Uani 1 1 d . . .
S1 S 0.86869(9) 0.18279(3) 1.17165(7) 0.0253(2) Uani 1 1 d . . .
S2 S 0.37877(10) 0.14680(3) 0.63931(7) 0.0280(2) Uani 1 1 d . . .
S3 S 0.74084(8) 0.02368(3) 0.94097(6) 0.01810(19) Uani 1 1 d . . .
S4 S 0.82337(9) 0.00842(3) 1.29702(6) 0.0211(2) Uani 1 1 d . . .
O1 O 0.7220(2) -0.02699(7) 1.09796(16) 0.0188(5) Uani 1 1 d . . .
O2 O 0.4808(2) -0.02696(8) 0.88352(17) 0.0200(5) Uani 1 1 d . . .
O3 O 1.0175(3) 0.18396(9) 1.2496(3) 0.0611(10) Uani 1 1 d . . .
O4 O 0.8000(3) 0.20302(9) 1.2071(2) 0.0400(7) Uani 1 1 d . . .
O5 O 0.8240(3) 0.20393(9) 1.0783(2) 0.0447(8) Uani 1 1 d . . .
O6 O 0.4921(3) 0.18020(9) 0.7084(2) 0.0523(9) Uani 1 1 d . . .
O7 O 0.2449(3) 0.16614(10) 0.5960(2) 0.0481(8) Uani 1 1 d . . .
O8 O 0.3875(3) 0.12838(9) 0.56432(19) 0.0345(6) Uani 1 1 d . . .
O9 O 0.7597(2) -0.02894(8) 0.95049(17) 0.0217(5) Uani 1 1 d . . .
O10 O 0.8242(2) 0.05091(8) 0.92575(18) 0.0252(6) Uani 1 1 d . . .
O11 O 0.8429(3) 0.04288(9) 1.36842(18) 0.0335(6) Uani 1 1 d . . .
O12 O 0.9333(2) -0.02575(9) 1.33264(19) 0.0299(6) Uani 1 1 d . . .
N1 N 0.5499(3) -0.12392(10) 0.8827(2) 0.0242(7) Uani 1 1 d . . .
N2 N 0.7423(3) -0.12489(10) 1.0776(2) 0.0237(7) Uani 1 1 d . . .
C1 C 0.7583(3) 0.01853(11) 1.1111(2) 0.0168(7) Uani 1 1 d . . .
C2 C 0.7965(3) 0.04287(11) 1.1986(2) 0.0178(7) Uani 1 1 d . . .
C3 C 0.8258(3) 0.09198(12) 1.2159(3) 0.0198(7) Uani 1 1 d . . .
H3 H 0.8468 0.1069 1.2742 0.024 Uiso 1 1 calc R . .
C4 C 0.8245(3) 0.11985(11) 1.1468(3) 0.0213(8) Uani 1 1 d . . .
C5 C 0.7989(3) 0.09754(11) 1.0653(3) 0.0195(7) Uani 1 1 d . . .
H5 H 0.8014 0.1162 1.0198 0.023 Uiso 1 1 calc R . .
C6 C 0.7689(3) 0.04743(12) 1.0476(2) 0.0174(7) Uani 1 1 d . . .
C7 C 0.4614(3) 0.00985(11) 0.8290(2) 0.0164(7) Uani 1 1 d . . .
C8 C 0.5670(3) 0.03790(11) 0.8424(2) 0.0172(7) Uani 1 1 d . . .
C9 C 0.5405(3) 0.07983(11) 0.7868(2) 0.0189(7) Uani 1 1 d . . .
H9 H 0.6151 0.0978 0.7998 0.023 Uiso 1 1 calc R . .
C10 C 0.4068(4) 0.09547(11) 0.7130(3) 0.0196(7) Uani 1 1 d . . .
C11 C 0.2983(4) 0.06837(12) 0.6934(3) 0.0204(7) Uani 1 1 d . . .
H10 H 0.2057 0.0786 0.6418 0.024 Uiso 1 1 calc R . .
C12 C 0.3247(3) 0.02685(11) 0.7485(2) 0.0172(7) Uani 1 1 d . . .
C13 C 0.4447(4) -0.12009(14) 0.7837(3) 0.0316(9) Uani 1 1 d . . .
H13 H 0.4085 -0.0886 0.7558 0.038 Uiso 1 1 calc R . .
C14 C 0.3867(4) -0.16009(14) 0.7205(3) 0.0361(10) Uani 1 1 d . . .
H14 H 0.3113 -0.1563 0.6504 0.043 Uiso 1 1 calc R . .
C15 C 0.4403(4) -0.20539(14) 0.7611(3) 0.0390(11) Uani 1 1 d . . .
H15 H 0.4016 -0.2336 0.7192 0.047 Uiso 1 1 calc R . .
C16 C 0.5506(4) -0.21014(14) 0.8630(3) 0.0364(10) Uani 1 1 d . . .
H16 H 0.5898 -0.2413 0.8915 0.044 Uiso 1 1 calc R . .
C17 C 0.6029(4) -0.16843(12) 0.9227(3) 0.0261(8) Uani 1 1 d . . .
C18 C 0.7159(4) -0.16883(12) 1.0321(3) 0.0276(9) Uani 1 1 d . . .
C19 C 0.7917(4) -0.21003(13) 1.0889(3) 0.0400(10) Uani 1 1 d . . .
H19 H 0.7741 -0.2407 1.0567 0.048 Uiso 1 1 calc R . .
C20 C 0.8918(5) -0.20579(15) 1.1914(4) 0.0520(13) Uani 1 1 d . . .
H20 H 0.9437 -0.2337 1.2308 0.062 Uiso 1 1 calc R . .
C21 C 0.9172(4) -0.16136(14) 1.2373(3) 0.0446(11) Uani 1 1 d . . .
H21 H 0.9867 -0.1580 1.3084 0.053 Uiso 1 1 calc R . .
C22 C 0.8394(4) -0.12161(14) 1.1779(3) 0.0342(9) Uani 1 1 d . . .
H22 H 0.8556 -0.0909 1.2094 0.041 Uiso 1 1 calc R . .
Cu2 Cu 0.67709(4) -0.105270(15) 0.67220(3) 0.02453(13) Uani 1 1 d . . .
O13 O 0.8053(2) -0.11269(8) 0.63479(19) 0.0290(6) Uani 1 1 d . . .
H13A H 0.8615 -0.1338 0.6664 0.044 Uiso 1 1 d R . .
H13B H 0.7526 -0.1187 0.5695 0.044 Uiso 1 1 d R . .
N3 N 0.7375(3) -0.03611(10) 0.7035(2) 0.0231(7) Uani 1 1 d . . .
N4 N 0.4884(3) -0.07231(10) 0.5919(2) 0.0218(6) Uani 1 1 d . . .
N5 N 0.7944(3) -0.13542(10) 0.8158(2) 0.0222(6) Uani 1 1 d . . .
N6 N 0.6142(3) -0.17450(10) 0.6351(2) 0.0245(7) Uani 1 1 d . . .
C23 C 0.8685(4) -0.02113(13) 0.7583(3) 0.0282(9) Uani 1 1 d . . .
H23 H 0.9395 -0.0451 0.7883 0.034 Uiso 1 1 calc R . .
C24 C 0.9050(4) 0.02749(13) 0.7728(3) 0.0283(8) Uani 1 1 d . . .
H24 H 0.9992 0.0370 0.8138 0.034 Uiso 1 1 calc R . .
C25 C 0.8005(4) 0.06228(13) 0.7261(3) 0.0257(8) Uani 1 1 d . . .
H25 H 0.8224 0.0961 0.7343 0.031 Uiso 1 1 calc R . .
C26 C 0.6653(4) 0.04730(12) 0.6680(3) 0.0226(8) Uani 1 1 d . . .
H26 H 0.5927 0.0707 0.6350 0.027 Uiso 1 1 calc R . .
C27 C 0.6359(3) -0.00235(12) 0.6579(3) 0.0215(8) Uani 1 1 d . . .
C28 C 0.4956(3) -0.02289(12) 0.5985(3) 0.0208(7) Uani 1 1 d . . .
C29 C 0.3788(4) 0.00564(14) 0.5533(3) 0.0268(8) Uani 1 1 d . . .
H29 H 0.3859 0.0403 0.5574 0.032 Uiso 1 1 calc R . .
C30 C 0.2517(4) -0.01677(14) 0.5020(3) 0.0303(9) Uani 1 1 d . . .
H30 H 0.1705 0.0022 0.4712 0.036 Uiso 1 1 calc R . .
C31 C 0.2443(4) -0.06687(14) 0.4962(3) 0.0311(9) Uani 1 1 d . . .
H31 H 0.1579 -0.0830 0.4616 0.037 Uiso 1 1 calc R . .
C32 C 0.3637(4) -0.09354(13) 0.5413(3) 0.0274(8) Uani 1 1 d . . .
H32 H 0.3578 -0.1282 0.5363 0.033 Uiso 1 1 calc R . .
C33 C 0.8867(4) -0.11377(13) 0.9058(3) 0.0264(8) Uani 1 1 d . . .
H33 H 0.8954 -0.0792 0.9077 0.032 Uiso 1 1 calc R . .
C34 C 0.9694(4) -0.13909(14) 0.9955(3) 0.0317(9) Uani 1 1 d . . .
H34 H 1.0329 -0.1223 1.0578 0.038 Uiso 1 1 calc R . .
C35 C 0.9581(4) -0.18945(15) 0.9930(3) 0.0366(10) Uani 1 1 d . . .
H35 H 1.0159 -0.2081 1.0534 0.044 Uiso 1 1 calc R . .
C36 C 0.8613(4) -0.21206(14) 0.9013(3) 0.0322(9) Uani 1 1 d . . .
H36 H 0.8503 -0.2465 0.8983 0.039 Uiso 1 1 calc R . .
C37 C 0.7808(4) -0.18486(12) 0.8144(3) 0.0238(8) Uani 1 1 d . . .
C38 C 0.6742(4) -0.20542(12) 0.7135(3) 0.0256(8) Uani 1 1 d . . .
C39 C 0.6318(4) -0.25433(13) 0.6973(3) 0.0346(9) Uani 1 1 d . . .
H39 H 0.6736 -0.2761 0.7529 0.042 Uiso 1 1 calc R . .
C40 C 0.5297(4) -0.27064(14) 0.6007(3) 0.0387(10) Uani 1 1 d . . .
H40 H 0.4986 -0.3035 0.5890 0.046 Uiso 1 1 calc R . .
C41 C 0.4724(4) -0.23873(14) 0.5205(3) 0.0362(10) Uani 1 1 d . . .
H41 H 0.4029 -0.2494 0.4530 0.043 Uiso 1 1 calc R . .
C42 C 0.5183(4) -0.19126(14) 0.5407(3) 0.0304(9) Uani 1 1 d . . .
H42 H 0.4807 -0.1694 0.4857 0.037 Uiso 1 1 calc R . .
O1W O 0.2400(4) -0.18787(11) 0.2669(3) 0.0708(10) Uani 1 1 d . . .
H1A H 0.2146 -0.2126 0.2659 0.106 Uiso 1 1 d R . .
H1B H 0.3056 -0.1879 0.2781 0.106 Uiso 1 1 d R . .
O2W O 0.1657(3) -0.19673(10) 0.4799(2) 0.0469(8) Uani 1 1 d . . .
H2A H 0.1219 -0.2004 0.4973 0.070 Uiso 1 1 d R . .
H2B H 0.1703 -0.2227 0.4648 0.070 Uiso 1 1 d R . .
O3W O 0.0366(3) -0.30710(12) 0.0694(2) 0.0594(9) Uani 1 1 d . . .
H3A H -0.0373 -0.3212 0.0352 0.089 Uiso 1 1 d R . .
H3B H 0.0580 -0.3065 0.1225 0.089 Uiso 1 1 d R . .
O4W O -0.7214(11) -0.1833(4) 0.1301(8) 0.061(3) Uani 0.31 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.924(2) . ?
Cu1 O2 1.940(2) . ?
Cu1 N1 1.991(3) . ?
Cu1 N2 1.996(3) . ?
Cu1 O9 2.279(2) . ?
S1 O5 1.440(3) . ?
S1 O4 1.446(3) . ?
S1 O3 1.449(3) . ?
S1 C4 1.776(3) . ?
S2 O7 1.438(3) . ?
S2 O8 1.450(3) . ?
S2 O6 1.455(3) . ?
S2 C10 1.769(3) . ?
S3 O10 1.438(2) . ?
S3 O9 1.451(2) . ?
S3 C8 1.753(3) . ?
S3 C6 1.754(3) . ?
S4 O11 1.438(2) . ?
S4 O12 1.442(2) . ?
S4 C2 1.770(3) . ?
S4 C12 1.775(3) 3_657 ?
O1 C1 1.296(4) . ?
O2 C7 1.287(4) . ?
N1 C13 1.337(5) . ?
N1 C17 1.347(4) . ?
N2 C22 1.336(5) . ?
N2 C18 1.355(4) . ?
C1 C2 1.419(4) . ?
C1 C6 1.419(4) . ?
C2 C3 1.375(4) . ?
C3 C4 1.401(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(5) . ?
C5 C6 1.403(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.419(4) . ?
C7 C12 1.432(4) . ?
C8 C9 1.390(4) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(5) . ?
C11 C12 1.377(4) . ?
C11 H10 0.9500 . ?
C12 S4 1.775(3) 3_657 ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.465(5) . ?
C18 C19 1.395(5) . ?
C19 C20 1.368(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Cu2 N3 1.981(3) . ?
Cu2 N6 1.994(3) . ?
Cu2 N4 2.042(3) . ?
Cu2 N5 2.075(3) . ?
Cu2 O13 2.089(2) . ?
O13 H13A 0.7990 . ?
O13 H13B 0.8814 . ?
N3 C23 1.338(4) . ?
N3 C27 1.350(4) . ?
N4 C32 1.346(4) . ?
N4 C28 1.355(4) . ?
N5 C33 1.341(4) . ?
N5 C37 1.362(4) . ?
N6 C38 1.342(4) . ?
N6 C42 1.343(5) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.474(5) . ?
C28 C29 1.383(4) . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.375(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.468(5) . ?
C38 C39 1.401(5) . ?
C39 C40 1.373(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O1W H1A 0.7433 . ?
O1W H1B 0.7168 . ?
O2W H2A 0.7808 . ?
O2W H2B 0.7701 . ?
O3W H3A 0.8135 . ?
O3W H3B 0.7696 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 98.16(9) . . ?
O1 Cu1 N1 168.60(10) . . ?
O2 Cu1 N1 90.56(11) . . ?
O1 Cu1 N2 88.40(11) . . ?
O2 Cu1 N2 162.33(10) . . ?
N1 Cu1 N2 81.19(12) . . ?
O1 Cu1 O9 85.22(9) . . ?
O2 Cu1 O9 86.86(8) . . ?
N1 Cu1 O9 102.68(10) . . ?
N2 Cu1 O9 110.13(10) . . ?
O5 S1 O4 113.62(17) . . ?
O5 S1 O3 112.2(2) . . ?
O4 S1 O3 111.6(2) . . ?
O5 S1 C4 106.35(16) . . ?
O4 S1 C4 107.05(15) . . ?
O3 S1 C4 105.38(16) . . ?
O7 S2 O8 113.16(17) . . ?
O7 S2 O6 113.90(19) . . ?
O8 S2 O6 110.70(18) . . ?
O7 S2 C10 107.27(16) . . ?
O8 S2 C10 105.43(15) . . ?
O6 S2 C10 105.66(16) . . ?
O10 S3 O9 116.65(13) . . ?
O10 S3 C8 108.24(15) . . ?
O9 S3 C8 110.04(14) . . ?
O10 S3 C6 108.21(15) . . ?
O9 S3 C6 109.89(14) . . ?
C8 S3 C6 102.92(15) . . ?
O11 S4 O12 117.78(16) . . ?
O11 S4 C2 106.86(15) . . ?
O12 S4 C2 107.39(15) . . ?
O11 S4 C12 107.10(15) . 3_657 ?
O12 S4 C12 106.62(15) . 3_657 ?
C2 S4 C12 111.10(15) . 3_657 ?
C1 O1 Cu1 132.0(2) . . ?
C7 O2 Cu1 137.0(2) . . ?
S3 O9 Cu1 114.92(12) . . ?
C13 N1 C17 119.1(3) . . ?
C13 N1 Cu1 126.0(2) . . ?
C17 N1 Cu1 114.8(2) . . ?
C22 N2 C18 119.3(3) . . ?
C22 N2 Cu1 126.2(2) . . ?
C18 N2 Cu1 114.5(2) . . ?
O1 C1 C2 118.6(3) . . ?
O1 C1 C6 126.7(3) . . ?
C2 C1 C6 114.7(3) . . ?
C3 C2 C1 123.5(3) . . ?
C3 C2 S4 116.9(3) . . ?
C1 C2 S4 119.4(2) . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 S1 120.9(3) . . ?
C3 C4 S1 119.4(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 S3 115.8(2) . . ?
C1 C6 S3 122.7(2) . . ?
O2 C7 C8 125.5(3) . . ?
O2 C7 C12 120.7(3) . . ?
C8 C7 C12 113.8(3) . . ?
C9 C8 C7 123.0(3) . . ?
C9 C8 S3 116.9(2) . . ?
C7 C8 S3 119.8(2) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 S2 118.4(3) . . ?
C11 C10 S2 122.1(3) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H10 119.9 . . ?
C10 C11 H10 119.9 . . ?
C11 C12 C7 123.2(3) . . ?
C11 C12 S4 114.8(2) . 3_657 ?
C7 C12 S4 121.6(2) . 3_657 ?
N1 C13 C14 122.5(4) . . ?
N1 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 118.6(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N1 C17 C16 121.3(4) . . ?
N1 C17 C18 114.9(3) . . ?
C16 C17 C18 123.9(3) . . ?
N2 C18 C19 120.5(4) . . ?
N2 C18 C17 114.5(3) . . ?
C19 C18 C17 125.1(3) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 118.5(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
N2 C22 C21 122.3(4) . . ?
N2 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
N3 Cu2 N6 177.67(12) . . ?
N3 Cu2 N4 80.83(11) . . ?
N6 Cu2 N4 98.65(11) . . ?
N3 Cu2 N5 101.41(12) . . ?
N6 Cu2 N5 80.71(12) . . ?
N4 Cu2 N5 128.17(11) . . ?
N3 Cu2 O13 86.52(10) . . ?
N6 Cu2 O13 92.07(10) . . ?
N4 Cu2 O13 128.76(10) . . ?
N5 Cu2 O13 102.95(10) . . ?
Cu2 O13 H13A 112.4 . . ?
Cu2 O13 H13B 107.9 . . ?
H13A O13 H13B 110.6 . . ?
C23 N3 C27 118.9(3) . . ?
C23 N3 Cu2 124.8(2) . . ?
C27 N3 Cu2 116.0(2) . . ?
C32 N4 C28 118.2(3) . . ?
C32 N4 Cu2 128.2(2) . . ?
C28 N4 Cu2 113.4(2) . . ?
C33 N5 C37 117.7(3) . . ?
C33 N5 Cu2 129.2(2) . . ?
C37 N5 Cu2 112.8(2) . . ?
C38 N6 C42 119.6(3) . . ?
C38 N6 Cu2 115.1(2) . . ?
C42 N6 Cu2 125.3(3) . . ?
N3 C23 C24 122.8(3) . . ?
N3 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 119.3(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
N3 C27 C26 121.2(3) . . ?
N3 C27 C28 114.4(3) . . ?
C26 C27 C28 124.4(3) . . ?
N4 C28 C29 121.7(3) . . ?
N4 C28 C27 115.2(3) . . ?
C29 C28 C27 123.1(3) . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N4 C32 C31 122.4(3) . . ?
N4 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N5 C33 C34 123.3(3) . . ?
N5 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C33 C34 C35 118.5(4) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 118.7(4) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N5 C37 C36 121.5(3) . . ?
N5 C37 C38 114.3(3) . . ?
C36 C37 C38 124.2(3) . . ?
N6 C38 C39 120.2(3) . . ?
N6 C38 C37 116.7(3) . . ?
C39 C38 C37 123.1(3) . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 119.4(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 118.5(4) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
N6 C42 C41 122.5(4) . . ?
N6 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
H1A O1W H1B 114.0 . . ?
H2A O2W H2B 103.5 . . ?
H3A O3W H3B 104.1 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.081

####end

data_compound_5
_database_code_depnum_ccdc_archive 'CCDC 686611'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[C48H24N4O24S8Zn2][C24H20N4O2Zn]2 [H2O]7'
_chemical_formula_sum            'C96 H78 N12 O35 S8 Zn4'
_chemical_formula_weight         2477.66

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                   12.6793(14)
_cell_length_b                   13.7736(15)
_cell_length_c                   14.5737(16)
_cell_angle_alpha                94.752(2)
_cell_angle_beta                 93.952(2)
_cell_angle_gamma                107.0640(10)
_cell_volume                     2413.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3329
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1266
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_T_max  0.8060
_exptl_absorpt_process_details   
; SADABS, Sheldrick, 1996
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12722
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8347
_reflns_number_gt                5984
_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.
;

_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)+(0.0541P)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         8347
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30742(5) 0.07246(4) 0.45312(4) 0.01966(16) Uani 1 1 d . . .
Zn2 Zn 0.17259(5) 0.33334(4) 0.09205(4) 0.01970(16) Uani 1 1 d . . .
S1 S 0.80170(10) 0.33401(9) 0.77960(8) 0.0187(3) Uani 1 1 d . . .
S2 S 0.84657(11) 0.36971(9) 0.29741(9) 0.0199(3) Uani 1 1 d . . .
S3 S 0.49052(10) 0.28038(9) 0.49313(8) 0.0173(3) Uani 1 1 d . . .
S4 S 0.43578(11) 0.01100(9) 0.76470(8) 0.0176(3) Uani 1 1 d . . .
N1 N 0.1592(3) 0.0974(3) 0.4037(3) 0.0195(9) Uani 1 1 d . . .
N2 N 0.2009(3) -0.0754(3) 0.4430(3) 0.0180(9) Uani 1 1 d . . .
N3 N 0.1814(3) 0.1836(3) 0.1314(3) 0.0220(10) Uani 1 1 d . . .
N4 N 0.0067(3) 0.2323(3) 0.0530(3) 0.0203(10) Uani 1 1 d . . .
N5 N 0.2834(3) 0.3276(3) -0.0150(3) 0.0201(10) Uani 1 1 d . . .
N6 N 0.3345(3) 0.4040(3) 0.1654(3) 0.0201(10) Uani 1 1 d . . .
C1 C 0.4658(4) 0.1362(3) 0.6217(3) 0.0153(11) Uani 1 1 d . . .
C2 C 0.5130(4) 0.1119(3) 0.7063(3) 0.0152(11) Uani 1 1 d . . .
C3 C 0.6139(4) 0.1699(3) 0.7512(3) 0.0169(11) Uani 1 1 d . . .
H3A H 0.6431 0.1477 0.8045 0.020 Uiso 1 1 calc R . .
C4 C 0.6737(4) 0.2611(3) 0.7193(3) 0.0160(11) Uani 1 1 d . . .
C5 C 0.6301(4) 0.2920(3) 0.6409(3) 0.0171(11) Uani 1 1 d . . .
H5A H 0.6692 0.3542 0.6189 0.020 Uiso 1 1 calc R . .
C6 C 0.5296(4) 0.2325(3) 0.5945(3) 0.0173(11) Uani 1 1 d . . .
C7 C 0.5959(4) 0.1082(3) 0.3030(3) 0.0166(11) Uani 1 1 d . . .
C8 C 0.6919(4) 0.1796(3) 0.2824(3) 0.0170(11) Uani 1 1 d . . .
H8A H 0.7369 0.1595 0.2398 0.020 Uiso 1 1 calc R . .
C9 C 0.7228(4) 0.2796(3) 0.3231(3) 0.0162(11) Uani 1 1 d . . .
C10 C 0.5609(4) 0.2368(3) 0.4067(3) 0.0149(11) Uani 1 1 d . . .
C11 C 0.6566(4) 0.3078(4) 0.3853(3) 0.0190(11) Uani 1 1 d . . .
H11A H 0.6768 0.3762 0.4136 0.023 Uiso 1 1 calc R . .
C12 C 0.5219(4) 0.1333(3) 0.3639(3) 0.0155(11) Uani 1 1 d . . .
C13 C 0.1382(5) 0.1827(4) 0.3847(3) 0.0270(13) Uani 1 1 d . . .
H13C H 0.1983 0.2440 0.3914 0.032 Uiso 1 1 calc R . .
C14 C 0.0324(5) 0.1878(4) 0.3552(4) 0.0289(13) Uani 1 1 d . . .
H14C H 0.0215 0.2510 0.3428 0.035 Uiso 1 1 calc R . .
C15 C -0.0542(5) 0.1004(4) 0.3448(3) 0.0274(13) Uani 1 1 d . . .
H15A H -0.1263 0.1021 0.3244 0.033 Uiso 1 1 calc R . .
C16 C -0.1248(4) -0.0881(4) 0.3554(4) 0.0311(14) Uani 1 1 d . . .
H16A H -0.1985 -0.0897 0.3364 0.037 Uiso 1 1 calc R . .
C17 C -0.1032(4) -0.1759(4) 0.3741(4) 0.0298(13) Uani 1 1 d . . .
H17A H -0.1619 -0.2383 0.3677 0.036 Uiso 1 1 calc R . .
C18 C 0.0364(5) -0.2634(4) 0.4241(3) 0.0276(13) Uani 1 1 d . . .
H18A H -0.0186 -0.3281 0.4165 0.033 Uiso 1 1 calc R . .
C19 C 0.1428(4) -0.2551(4) 0.4545(3) 0.0240(12) Uani 1 1 d . . .
H19A H 0.1624 -0.3137 0.4700 0.029 Uiso 1 1 calc R . .
C20 C 0.2236(4) -0.1590(4) 0.4630(3) 0.0251(12) Uani 1 1 d . . .
H20A H 0.2978 -0.1542 0.4840 0.030 Uiso 1 1 calc R . .
C21 C 0.0941(4) -0.0831(4) 0.4129(3) 0.0177(11) Uani 1 1 d . . .
C22 C 0.0082(4) -0.1752(4) 0.4037(3) 0.0241(12) Uani 1 1 d . . .
C23 C -0.0370(4) 0.0071(4) 0.3641(3) 0.0234(12) Uani 1 1 d . . .
C24 C 0.0699(4) 0.0095(4) 0.3922(3) 0.0191(11) Uani 1 1 d . . .
C25 C 0.2681(4) 0.1581(4) 0.1643(3) 0.0252(12) Uani 1 1 d . . .
H25A H 0.3385 0.2085 0.1712 0.030 Uiso 1 1 calc R . .
C26 C 0.2619(5) 0.0601(4) 0.1896(3) 0.0282(13) Uani 1 1 d . . .
H26A H 0.3267 0.0452 0.2125 0.034 Uiso 1 1 calc R . .
C27 C 0.1613(5) -0.0126(4) 0.1807(3) 0.0253(13) Uani 1 1 d . . .
H27A H 0.1552 -0.0791 0.1976 0.030 Uiso 1 1 calc R . .
C28 C -0.0439(5) -0.0598(4) 0.1362(4) 0.0272(13) Uani 1 1 d . . .
H28A H -0.0542 -0.1267 0.1534 0.033 Uiso 1 1 calc R . .
C29 C -0.1315(5) -0.0335(4) 0.1033(3) 0.0260(13) Uani 1 1 d . . .
H29A H -0.2033 -0.0815 0.0991 0.031 Uiso 1 1 calc R . .
C30 C -0.2087(4) 0.0969(4) 0.0373(3) 0.0259(12) Uani 1 1 d . . .
H30A H -0.2821 0.0517 0.0326 0.031 Uiso 1 1 calc R . .
C31 C -0.1888(4) 0.1919(4) 0.0087(3) 0.0267(13) Uani 1 1 d . . .
H31A H -0.2481 0.2135 -0.0168 0.032 Uiso 1 1 calc R . .
C32 C -0.0795(4) 0.2574(4) 0.0172(3) 0.0221(12) Uani 1 1 d . . .
H32A H -0.0667 0.3231 -0.0037 0.027 Uiso 1 1 calc R . .
C33 C -0.0134(4) 0.1374(4) 0.0820(3) 0.0196(11) Uani 1 1 d . . .
C34 C -0.1188(4) 0.0667(4) 0.0742(3) 0.0205(12) Uani 1 1 d . . .
C35 C 0.0652(5) 0.0113(4) 0.1458(3) 0.0225(12) Uani 1 1 d . . .
C36 C 0.0810(4) 0.1104(4) 0.1211(3) 0.0212(12) Uani 1 1 d . . .
C37 C 0.2595(5) 0.2959(4) -0.1048(4) 0.0261(13) Uani 1 1 d . . .
H37A H 0.1841 0.2758 -0.1298 0.031 Uiso 1 1 calc R . .
C38 C 0.3403(5) 0.2909(4) -0.1640(4) 0.0299(13) Uani 1 1 d . . .
H38A H 0.3198 0.2684 -0.2279 0.036 Uiso 1 1 calc R . .
C39 C 0.4490(5) 0.3187(4) -0.1290(4) 0.0311(14) Uani 1 1 d . . .
H39A H 0.5045 0.3138 -0.1682 0.037 Uiso 1 1 calc R . .
C40 C 0.5904(5) 0.3846(4) 0.0062(4) 0.0325(14) Uani 1 1 d . . .
H40A H 0.6482 0.3804 -0.0306 0.039 Uiso 1 1 calc R . .
C41 C 0.6147(5) 0.4190(4) 0.0963(4) 0.0309(14) Uani 1 1 d . . .
H41A H 0.6896 0.4388 0.1224 0.037 Uiso 1 1 calc R . .
C42 C 0.5517(4) 0.4630(4) 0.2480(4) 0.0279(13) Uani 1 1 d . . .
H42A H 0.6255 0.4837 0.2767 0.033 Uiso 1 1 calc R . .
C43 C 0.4662(5) 0.4690(4) 0.2983(4) 0.0268(13) Uani 1 1 d . . .
H43A H 0.4798 0.4935 0.3622 0.032 Uiso 1 1 calc R . .
C44 C 0.3584(4) 0.4385(4) 0.2539(3) 0.0258(12) Uani 1 1 d . . .
H44A H 0.2994 0.4427 0.2893 0.031 Uiso 1 1 calc R . .
C45 C 0.4192(4) 0.3969(3) 0.1155(3) 0.0192(11) Uani 1 1 d . . .
C46 C 0.5301(4) 0.4262(4) 0.1536(3) 0.0210(11) Uani 1 1 d . . .
C47 C 0.3920(4) 0.3580(3) 0.0194(3) 0.0198(11) Uani 1 1 d . . .
C48 C 0.4784(4) 0.3542(4) -0.0353(4) 0.0247(12) Uani 1 1 d . . .
O1 O 0.3747(3) 0.0762(2) 0.5810(2) 0.0208(8) Uani 1 1 d . . .
O2 O 0.4301(3) 0.0665(2) 0.3780(2) 0.0201(8) Uani 1 1 d . . .
O3 O 0.3715(3) 0.2365(2) 0.4693(2) 0.0198(8) Uani 1 1 d . . .
O4 O 0.5320(3) 0.3905(2) 0.5070(2) 0.0226(8) Uani 1 1 d . . .
O5 O 0.3317(3) 0.0288(2) 0.7804(2) 0.0234(8) Uani 1 1 d . . .
O6 O 0.5069(3) 0.0066(2) 0.8452(2) 0.0228(8) Uani 1 1 d . . .
O7 O 0.8703(3) 0.2663(2) 0.7825(2) 0.0223(8) Uani 1 1 d . . .
O8 O 0.7752(3) 0.3644(2) 0.8716(2) 0.0262(9) Uani 1 1 d . . .
O9 O 0.8440(3) 0.4197(2) 0.7267(2) 0.0225(8) Uani 1 1 d . . .
O10 O 0.8851(3) 0.3185(3) 0.2213(3) 0.0373(10) Uani 1 1 d . . .
O11 O 0.9226(3) 0.3924(3) 0.3806(2) 0.0289(9) Uani 1 1 d . . .
O12 O 0.8146(3) 0.4572(3) 0.2733(3) 0.0327(9) Uani 1 1 d . . .
O13 O 0.1078(3) 0.3784(2) 0.2139(2) 0.0234(8) Uani 1 1 d . . .
O14 O 0.1294(3) 0.4489(2) 0.0299(2) 0.0269(9) Uani 1 1 d . . .
O1W O 1.0847(3) 0.4059(3) 0.8459(2) 0.0363(10) Uani 1 1 d . . .
O2W O 0.1441(4) 0.4881(3) 0.4772(3) 0.0547(12) Uani 1 1 d . . .
O3W O 0.2780(4) 0.3966(4) 0.5695(4) 0.0799(16) Uani 1 1 d . . .
O4W O 0.4536(8) 0.1206(6) 0.0153(6) 0.075(4) Uani 0.495(10) 1 d P . .
H13A H 0.0345 0.3547 0.2089 0.089 Uiso 1 1 d R . .
H13B H 0.1181 0.4412 0.2254 0.089 Uiso 1 1 d R . .
H14A H 0.1177 0.4512 -0.0269 0.089 Uiso 1 1 d R . .
H14B H 0.1492 0.5079 0.0583 0.089 Uiso 1 1 d R . .
H1WA H 1.0198 0.3636 0.8237 0.089 Uiso 1 1 d R . .
H1WB H 1.1044 0.4399 0.8030 0.089 Uiso 1 1 d R . .
H3WA H 0.2350 0.4341 0.5795 0.089 Uiso 1 1 d R . .
H3WB H 0.3364 0.4092 0.5466 0.089 Uiso 1 1 d R . .
H2WA H 0.1346 0.4780 0.4182 0.089 Uiso 1 1 d R . .
H2WB H 0.0791 0.5020 0.4781 0.089 Uiso 1 1 d R . .
H4WB H 0.4847 0.1026 -0.0275 0.089 Uiso 0.495(10) 1 d PR . .
H4WA H 0.5173 0.1590 0.0226 0.089 Uiso 0.495(10) 1 d PR . .


_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 O2 1.980(3) . ?
Zn1 O1 1.986(3) . ?
Zn1 N2 2.074(4) . ?
Zn1 N1 2.099(4) . ?
Zn1 O3 2.152(3) . ?
Zn2 O14 2.082(3) . ?
Zn2 O13 2.128(3) . ?
Zn2 N6 2.158(4) . ?
Zn2 N4 2.161(4) . ?
Zn2 N5 2.183(4) . ?
Zn2 N3 2.217(4) . ?
S1 O7 1.451(3) . ?
S1 O9 1.453(3) . ?
S1 O8 1.461(3) . ?
S1 C4 1.765(5) . ?
S2 O12 1.442(3) . ?
S2 O11 1.448(4) . ?
S2 O10 1.454(4) . ?
S2 C9 1.777(5) . ?
S3 O4 1.443(3) . ?
S3 O3 1.457(3) . ?
S3 C10 1.757(5) . ?
S3 C6 1.765(5) . ?
S4 O5 1.441(3) . ?
S4 O6 1.446(3) . ?
S4 C7 1.766(5) 2_656 ?
S4 C2 1.768(4) . ?
N1 C13 1.325(6) . ?
N1 C24 1.383(6) . ?
N2 C20 1.316(6) . ?
N2 C21 1.365(6) . ?
N3 C25 1.320(6) . ?
N3 C36 1.363(6) . ?
N4 C32 1.327(6) . ?
N4 C33 1.364(6) . ?
N5 C37 1.329(6) . ?
N5 C47 1.362(6) . ?
N6 C44 1.320(6) . ?
N6 C45 1.360(6) . ?
C1 O1 1.278(5) . ?
C1 C6 1.440(6) . ?
C1 C2 1.441(6) . ?
C2 C3 1.379(7) . ?
C3 C4 1.398(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(6) . ?
C5 C6 1.389(7) . ?
C5 H5A 0.9500 . ?
C7 C8 1.392(6) . ?
C7 C12 1.428(6) . ?
C7 S4 1.766(5) 2_656 ?
C8 C9 1.384(6) . ?
C8 H8A 0.9500 . ?
C9 C11 1.384(6) . ?
C10 C11 1.390(6) . ?
C10 C12 1.437(6) . ?
C11 H11A 0.9500 . ?
C12 O2 1.297(5) . ?
C13 C14 1.403(7) . ?
C13 H13C 0.9500 . ?
C14 C15 1.360(7) . ?
C14 H14C 0.9500 . ?
C15 C23 1.412(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.361(7) . ?
C16 C23 1.439(7) . ?
C16 H16A 0.9500 . ?
C17 C22 1.444(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.360(7) . ?
C18 C22 1.411(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.406(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.398(7) . ?
C21 C24 1.447(6) . ?
C23 C24 1.379(7) . ?
C25 C26 1.410(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.361(7) . ?
C26 H26A 0.9500 . ?
C27 C35 1.425(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.336(7) . ?
C28 C35 1.430(7) . ?
C28 H28A 0.9500 . ?
C29 C34 1.445(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.365(6) . ?
C30 C34 1.411(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.405(7) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(7) . ?
C33 C36 1.448(7) . ?
C35 C36 1.401(6) . ?
C37 C38 1.397(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.367(8) . ?
C38 H38A 0.9500 . ?
C39 C48 1.398(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.341(7) . ?
C40 C48 1.430(7) . ?
C40 H40A 0.9500 . ?
C41 C46 1.425(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.368(7) . ?
C42 C46 1.405(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.400(7) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.404(7) . ?
C45 C47 1.438(7) . ?
C47 C48 1.409(7) . ?
O13 H13A 0.8864 . ?
O13 H13B 0.8370 . ?
O14 H14A 0.8357 . ?
O14 H14B 0.8394 . ?
O1W H1WA 0.8790 . ?
O1W H1WB 0.8208 . ?
O2W H2WA 0.8542 . ?
O2W H2WB 0.8996 . ?
O3W H3WA 0.8660 . ?
O3W H3WB 0.8119 . ?
O4W H4WB 0.8207 . ?
O4W H4WA 0.8198 . ?

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
O2 Zn1 O1 102.32(14) . . ?
O2 Zn1 N2 106.20(14) . . ?
O1 Zn1 N2 97.01(14) . . ?
O2 Zn1 N1 125.36(14) . . ?
O1 Zn1 N1 131.34(14) . . ?
N2 Zn1 N1 80.04(15) . . ?
O2 Zn1 O3 89.33(12) . . ?
O1 Zn1 O3 87.30(12) . . ?
N2 Zn1 O3 162.47(14) . . ?
N1 Zn1 O3 84.36(14) . . ?
O14 Zn2 O13 88.20(13) . . ?
O14 Zn2 N6 106.09(14) . . ?
O13 Zn2 N6 86.40(14) . . ?
O14 Zn2 N4 89.64(14) . . ?
O13 Zn2 N4 85.52(14) . . ?
N6 Zn2 N4 162.06(14) . . ?
O14 Zn2 N5 89.04(14) . . ?
O13 Zn2 N5 162.00(14) . . ?
N6 Zn2 N5 77.29(15) . . ?
N4 Zn2 N5 112.26(15) . . ?
O14 Zn2 N3 164.47(15) . . ?
O13 Zn2 N3 97.01(13) . . ?
N6 Zn2 N3 88.89(15) . . ?
N4 Zn2 N3 76.25(15) . . ?
N5 Zn2 N3 90.33(14) . . ?
O7 S1 O9 113.5(2) . . ?
O7 S1 O8 112.2(2) . . ?
O9 S1 O8 113.31(19) . . ?
O7 S1 C4 106.0(2) . . ?
O9 S1 C4 105.6(2) . . ?
O8 S1 C4 105.3(2) . . ?
O12 S2 O11 112.5(2) . . ?
O12 S2 O10 113.7(2) . . ?
O11 S2 O10 112.6(2) . . ?
O12 S2 C9 105.5(2) . . ?
O11 S2 C9 106.5(2) . . ?
O10 S2 C9 105.2(2) . . ?
O4 S3 O3 116.2(2) . . ?
O4 S3 C10 108.3(2) . . ?
O3 S3 C10 109.3(2) . . ?
O4 S3 C6 108.1(2) . . ?
O3 S3 C6 109.2(2) . . ?
C10 S3 C6 105.1(2) . . ?
O5 S4 O6 117.3(2) . . ?
O5 S4 C7 106.9(2) . 2_656 ?
O6 S4 C7 107.0(2) . 2_656 ?
O5 S4 C2 107.8(2) . . ?
O6 S4 C2 106.3(2) . . ?
C7 S4 C2 111.8(2) 2_656 . ?
C13 N1 C24 116.5(4) . . ?
C13 N1 Zn1 130.6(4) . . ?
C24 N1 Zn1 113.0(3) . . ?
C20 N2 C21 118.2(4) . . ?
C20 N2 Zn1 128.4(3) . . ?
C21 N2 Zn1 113.5(3) . . ?
C25 N3 C36 117.6(4) . . ?
C25 N3 Zn2 129.2(4) . . ?
C36 N3 Zn2 113.2(3) . . ?
C32 N4 C33 117.4(4) . . ?
C32 N4 Zn2 126.8(3) . . ?
C33 N4 Zn2 114.9(3) . . ?
C37 N5 C47 117.8(4) . . ?
C37 N5 Zn2 129.7(4) . . ?
C47 N5 Zn2 112.5(3) . . ?
C44 N6 C45 117.9(4) . . ?
C44 N6 Zn2 127.6(3) . . ?
C45 N6 Zn2 113.6(3) . . ?
O1 C1 C6 127.2(4) . . ?
O1 C1 C2 120.1(4) . . ?
C6 C1 C2 112.7(4) . . ?
C3 C2 C1 123.3(4) . . ?
C3 C2 S4 116.0(4) . . ?
C1 C2 S4 120.4(4) . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 S1 121.8(4) . . ?
C3 C4 S1 119.5(4) . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 123.6(4) . . ?
C5 C6 S3 114.2(3) . . ?
C1 C6 S3 122.0(4) . . ?
C8 C7 C12 122.8(4) . . ?
C8 C7 S4 113.8(3) . 2_656 ?
C12 C7 S4 122.8(3) . 2_656 ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C11 C9 C8 118.9(4) . . ?
C11 C9 S2 120.5(4) . . ?
C8 C9 S2 120.6(4) . . ?
C11 C10 C12 123.3(4) . . ?
C11 C10 S3 115.7(4) . . ?
C12 C10 S3 121.1(3) . . ?
C9 C11 C10 120.4(4) . . ?
C9 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
O2 C12 C7 121.5(4) . . ?
O2 C12 C10 125.1(4) . . ?
C7 C12 C10 113.3(4) . . ?
N1 C13 C14 123.9(5) . . ?
N1 C13 H13C 118.1 . . ?
C14 C13 H13C 118.1 . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14C 120.7 . . ?
C13 C14 H14C 120.7 . . ?
C14 C15 C23 120.2(5) . . ?
C14 C15 H15A 119.9 . . ?
C23 C15 H15A 119.9 . . ?
C17 C16 C23 120.6(5) . . ?
C17 C16 H16A 119.7 . . ?
C23 C16 H16A 119.7 . . ?
C16 C17 C22 120.6(5) . . ?
C16 C17 H17A 119.7 . . ?
C22 C17 H17A 119.7 . . ?
C19 C18 C22 119.6(5) . . ?
C19 C18 H18A 120.2 . . ?
C22 C18 H18A 120.2 . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
N2 C20 C19 122.8(5) . . ?
N2 C20 H20A 118.6 . . ?
C19 C20 H20A 118.6 . . ?
N2 C21 C22 123.0(4) . . ?
N2 C21 C24 117.7(4) . . ?
C22 C21 C24 119.4(4) . . ?
C21 C22 C18 117.1(5) . . ?
C21 C22 C17 119.4(5) . . ?
C18 C22 C17 123.5(5) . . ?
C24 C23 C15 117.1(5) . . ?
C24 C23 C16 119.7(5) . . ?
C15 C23 C16 123.2(5) . . ?
C23 C24 N1 123.8(4) . . ?
C23 C24 C21 120.4(5) . . ?
N1 C24 C21 115.8(4) . . ?
N3 C25 C26 123.7(5) . . ?
N3 C25 H25A 118.2 . . ?
C26 C25 H25A 118.2 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C26 C27 C35 119.7(5) . . ?
C26 C27 H27A 120.1 . . ?
C35 C27 H27A 120.1 . . ?
C29 C28 C35 121.1(5) . . ?
C29 C28 H28A 119.5 . . ?
C35 C28 H28A 119.5 . . ?
C28 C29 C34 121.1(5) . . ?
C28 C29 H29A 119.4 . . ?
C34 C29 H29A 119.4 . . ?
C31 C30 C34 119.1(5) . . ?
C31 C30 H30A 120.5 . . ?
C34 C30 H30A 120.5 . . ?
C30 C31 C32 119.3(5) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
N4 C32 C31 123.3(4) . . ?
N4 C32 H32A 118.4 . . ?
C31 C32 H32A 118.4 . . ?
N4 C33 C34 123.1(5) . . ?
N4 C33 C36 117.2(5) . . ?
C34 C33 C36 119.7(4) . . ?
C33 C34 C30 117.9(4) . . ?
C33 C34 C29 119.2(5) . . ?
C30 C34 C29 123.0(5) . . ?
C36 C35 C27 116.8(5) . . ?
C36 C35 C28 119.8(5) . . ?
C27 C35 C28 123.4(4) . . ?
N3 C36 C35 123.4(5) . . ?
N3 C36 C33 117.5(4) . . ?
C35 C36 C33 119.0(5) . . ?
N5 C37 C38 122.9(5) . . ?
N5 C37 H37A 118.5 . . ?
C38 C37 H37A 118.5 . . ?
C39 C38 C37 119.3(5) . . ?
C39 C38 H38A 120.4 . . ?
C37 C38 H38A 120.4 . . ?
C38 C39 C48 119.9(5) . . ?
C38 C39 H39A 120.1 . . ?
C48 C39 H39A 120.1 . . ?
C41 C40 C48 120.9(5) . . ?
C41 C40 H40A 119.6 . . ?
C48 C40 H40A 119.6 . . ?
C40 C41 C46 121.2(5) . . ?
C40 C41 H41A 119.4 . . ?
C46 C41 H41A 119.4 . . ?
C43 C42 C46 119.9(5) . . ?
C43 C42 H42A 120.1 . . ?
C46 C42 H42A 120.1 . . ?
C42 C43 C44 118.8(5) . . ?
C42 C43 H43A 120.6 . . ?
C44 C43 H43A 120.6 . . ?
N6 C44 C43 123.3(5) . . ?
N6 C44 H44A 118.3 . . ?
C43 C44 H44A 118.3 . . ?
N6 C45 C46 123.0(4) . . ?
N6 C45 C47 117.5(4) . . ?
C46 C45 C47 119.6(4) . . ?
C45 C46 C42 117.1(5) . . ?
C45 C46 C41 119.7(5) . . ?
C42 C46 C41 123.2(5) . . ?
N5 C47 C48 122.9(5) . . ?
N5 C47 C45 118.2(4) . . ?
C48 C47 C45 118.9(5) . . ?
C39 C48 C47 117.2(5) . . ?
C39 C48 C40 123.0(5) . . ?
C47 C48 C40 119.8(5) . . ?
C1 O1 Zn1 128.9(3) . . ?
C12 O2 Zn1 133.3(3) . . ?
S3 O3 Zn1 116.68(18) . . ?
Zn2 O13 H13A 111.3 . . ?
Zn2 O13 H13B 115.6 . . ?
H13A O13 H13B 101.3 . . ?
Zn2 O14 H14A 126.2 . . ?
Zn2 O14 H14B 118.5 . . ?
H14A O14 H14B 110.6 . . ?
H1WA O1W H1WB 103.4 . . ?
H2WA O2W H2WB 90.0 . . ?
H3WA O3W H3WB 130.3 . . ?
H4WB O4W H4WA 74.4 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.106

####end


