# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_publication_text
_journal_name_full               'Dalton Trans.'
#TrackingRef '- Revised cif.cif'
_journal_coden_cambridge         0222
_publ_contact_author_name        'Dr. Gopal Das'
_publ_contact_author_address     
;Department of Chemistry
Indian Institute of Technology Guwahati
Assam 781039
India
;
_publ_contact_author_email       gdas@iitg.ernet.in
_publ_contact_author_phone       00913612582313
_publ_contact_author_fax         00913612582349
loop_
_publ_author_name
_publ_author_address
G.Das
;Department of Chemistry
Indian Institute of Technology Guwahati
Assam 781039
India
;
'Arghya Basu' .

data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 879915'
#TrackingRef '- Revised cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H132 Cl6 N16 O4 S7'
_chemical_formula_weight         1891.27

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'
Cl Cl 0.1484 0.1585 '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                   13.8087(7)
_cell_length_b                   14.3169(7)
_cell_length_c                   26.6346(14)
_cell_angle_alpha                93.887(3)
_cell_angle_beta                 98.290(3)
_cell_angle_gamma                97.087(3)
_cell_volume                     5151.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4911
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      20.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2012
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   SADBAS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50188
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1358
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.78
_diffrn_reflns_theta_max         28.35
_reflns_number_total             25686
_reflns_number_gt                25645
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.It should be noted that there
are presence of residual electron densities near C35 and C53 atoms. Assigning
these electron densities does not make any chemical sense and also create
problem during hydrogen addition process.Probably the presence of these non
assignable residual electron densities are responsible for the high Ueq
values and poor directions of C33,C34,C35,C52,C53 and C54 atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22115
_refine_ls_number_parameters     1092
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.2527
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.2990
_refine_ls_wR_factor_gt          0.2438
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.005

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
S7 S 0.5000 0.5000 0.5000 0.0585(6) Uani 1 2 d SD . .
O2 O 0.5586(6) 0.4672(6) 0.4609(3) 0.070(2) Uani 0.50 1 d PD . .
O1 O 0.4923(6) 0.3961(5) 0.5047(3) 0.063(2) Uani 0.50 1 d PD . .
O3 O 0.4316(5) 0.5053(6) 0.4518(3) 0.065(2) Uani 0.50 1 d PD . .
C36 C 1.0918(6) 0.0744(5) 0.8556(3) 0.162(5) Uani 1 1 d G . .
H36 H 1.0830 0.0284 0.8781 0.194 Uiso 1 1 calc R . .
C31 C 1.0420(4) 0.1529(6) 0.8575(2) 0.133(4) Uani 1 1 d G . .
C32 C 1.0552(4) 0.2217(4) 0.8238(2) 0.151(5) Uani 1 1 d G . .
H32 H 1.0219 0.2742 0.8252 0.181 Uiso 1 1 calc R . .
C33 C 1.1183(5) 0.2120(4) 0.7882(2) 0.121(3) Uiso 1 1 d GD . .
C34 C 1.1682(5) 0.1336(5) 0.7862(2) 0.153(4) Uiso 1 1 d G . .
H34 H 1.2104 0.1271 0.7623 0.183 Uiso 1 1 calc R . .
C35 C 1.1549(5) 0.0648(4) 0.8199(3) 0.247(7) Uiso 1 1 d G . .
H35 H 1.1883 0.0123 0.8186 0.296 Uiso 1 1 calc R . .
S8 S 0.0000 0.0000 0.0000 0.0626(6) Uani 1 2 d SD . .
N8 N 0.6661(4) 0.0383(5) 0.9326(2) 0.0858(17) Uani 1 1 d . . .
C29 C 0.7571(6) 0.2025(6) 0.9428(3) 0.096(2) Uani 1 1 d . . .
H29A H 0.7504 0.2655 0.9327 0.116 Uiso 1 1 calc R . .
H29B H 0.7537 0.2031 0.9789 0.116 Uiso 1 1 calc R . .
C28 C 0.6729(5) 0.1337(7) 0.9137(3) 0.102(3) Uani 1 1 d . . .
H28B H 0.6114 0.1588 0.9159 0.122 Uiso 1 1 calc R . .
H28A H 0.6809 0.1280 0.8781 0.122 Uiso 1 1 calc R . .
C30 C 0.8916(6) 0.1987(5) 0.8934(3) 0.081(2) Uani 1 1 d . . .
N10 N 0.9759(4) 0.1581(4) 0.8909(2) 0.0871(18) Uani 1 1 d . . .
H10N H 0.9913 0.1282 0.9172 0.105 Uiso 1 1 calc R . .
N9 N 0.8516(4) 0.1787(4) 0.9338(2) 0.0811(16) Uani 1 1 d . . .
H9N H 0.8840 0.1496 0.9564 0.097 Uiso 1 1 calc R . .
S4 S 0.84247(17) 0.26502(17) 0.84916(8) 0.1088(7) Uani 1 1 d . . .
C49 C 0.8363(6) -0.3227(8) 0.9546(5) 0.105(3) Uani 1 1 d D . .
C46 C 0.6294(5) -0.0358(6) 0.8914(3) 0.108(3) Uani 1 1 d . . .
H46B H 0.5793 -0.0136 0.8674 0.130 Uiso 1 1 calc R . .
H46A H 0.5986 -0.0908 0.9054 0.130 Uiso 1 1 calc R . .
C47 C 0.7109(6) -0.0638(6) 0.8637(3) 0.107(3) Uani 1 1 d . . .
H47A H 0.6823 -0.1044 0.8332 0.129 Uiso 1 1 calc R . .
H47B H 0.7474 -0.0077 0.8535 0.129 Uiso 1 1 calc R . .
C48 C 0.7600(6) -0.2043(7) 0.9036(3) 0.097(3) Uani 1 1 d . . .
C54 C 0.8218(9) -0.3973(9) 0.9174(5) 0.160(5) Uani 1 1 d D . .
H54 H 0.8045 -0.3878 0.8832 0.192 Uiso 1 1 calc R . .
C50 C 0.8601(6) -0.3342(8) 1.0054(5) 0.127(3) Uani 1 1 d D . .
H50 H 0.8687 -0.2829 1.0297 0.153 Uiso 1 1 calc R . .
C53 C 0.8336(9) -0.4861(11) 0.9323(5) 0.195(7) Uani 1 1 d D . .
H53 H 0.8247 -0.5378 0.9082 0.234 Uiso 1 1 calc R . .
C52 C 0.8584(7) -0.4973(7) 0.9830(6) 0.153(5) Uani 1 1 d D . .
H52 H 0.8672 -0.5572 0.9928 0.183 Uiso 1 1 calc R . .
C51 C 0.8708(7) -0.4234(9) 1.0196(4) 0.122(3) Uani 1 1 d D . .
N13 N 0.7781(4) -0.1134(6) 0.8960(2) 0.097(2) Uani 1 1 d . . .
H13N H 0.8327 -0.0819 0.9112 0.117 Uiso 1 1 calc R . .
N14 N 0.8297(5) -0.2302(6) 0.9400(3) 0.108(2) Uani 1 1 d . . .
H14N H 0.8738 -0.1860 0.9555 0.130 Uiso 1 1 calc R . .
S6 S 0.66537(16) -0.27463(19) 0.87147(10) 0.1368(10) Uani 1 1 d . . .
C37 C 0.6121(5) 0.0331(7) 0.9753(3) 0.104(3) Uani 1 1 d . . .
H37A H 0.5447 0.0043 0.9635 0.125 Uiso 1 1 calc R . .
H37B H 0.6105 0.0963 0.9904 0.125 Uiso 1 1 calc R . .
C38 C 0.6602(5) -0.0242(6) 1.0147(3) 0.108(3) Uani 1 1 d . . .
H38A H 0.6163 -0.0377 1.0394 0.129 Uiso 1 1 calc R . .
H38B H 0.6708 -0.0839 0.9983 0.129 Uiso 1 1 calc R . .
C39 C 0.7643(5) 0.0936(6) 1.0776(3) 0.083(2) Uani 1 1 d . . .
C40 C 0.8929(6) 0.2085(7) 1.1297(4) 0.092(2) Uani 1 1 d . . .
C41 C 0.8798(6) 0.1964(6) 1.1790(3) 0.097(2) Uani 1 1 d . . .
H41 H 0.8433 0.1422 1.1874 0.117 Uiso 1 1 calc R . .
C45 C 0.9470(7) 0.2911(9) 1.1184(4) 0.117(3) Uani 1 1 d . . .
H45 H 0.9562 0.2984 1.0850 0.141 Uiso 1 1 calc R . .
C42 C 0.9224(7) 0.2672(10) 1.2155(4) 0.114(3) Uani 1 1 d . . .
C43 C 0.9758(7) 0.3513(9) 1.2059(5) 0.123(3) Uani 1 1 d . . .
H43 H 1.0022 0.3972 1.2324 0.148 Uiso 1 1 calc R . .
C44 C 0.9888(7) 0.3652(8) 1.1573(6) 0.142(4) Uani 1 1 d . . .
H44 H 1.0237 0.4207 1.1494 0.170 Uiso 1 1 calc R . .
N12 N 0.8579(5) 0.1369(5) 1.0909(2) 0.0965(19) Uani 1 1 d . . .
H12N H 0.9008 0.1181 1.0735 0.116 Uiso 1 1 calc R . .
N11 N 0.7544(4) 0.0253(5) 1.0409(2) 0.0905(18) Uani 1 1 d . . .
H11N H 0.8074 0.0086 1.0317 0.109 Uiso 1 1 calc R . .
Cl6 Cl 0.9013(3) -0.4363(3) 1.08481(14) 0.1998(14) Uani 1 1 d . . .
Cl5 Cl 0.9110(2) 0.2520(2) 1.27957(9) 0.1640(11) Uani 1 1 d . . .
N15 N 0.6515(4) 0.4405(4) 0.1853(2) 0.0754(15) Uani 1 1 d . . .
C59 C 0.6003(5) 0.5277(6) 0.1794(3) 0.095(2) Uani 1 1 d . . .
H59A H 0.5329 0.5079 0.1628 0.115 Uiso 1 1 calc R . .
H59B H 0.5973 0.5564 0.2131 0.115 Uiso 1 1 calc R . .
C60 C 0.6474(6) 0.6016(6) 0.1498(3) 0.110(3) Uani 1 1 d . . .
H60B H 0.7153 0.6209 0.1656 0.131 Uiso 1 1 calc R . .
H60A H 0.6481 0.5744 0.1155 0.131 Uiso 1 1 calc R . .
C62 C 0.6365(9) 0.7618(8) 0.1135(5) 0.208(6) Uani 1 1 d . . .
H62C H 0.7044 0.7558 0.1115 0.312 Uiso 1 1 calc R . .
H62B H 0.6321 0.8238 0.1284 0.312 Uiso 1 1 calc R . .
H62A H 0.5988 0.7524 0.0799 0.312 Uiso 1 1 calc R . .
C61 C 0.5950(8) 0.6864(8) 0.1470(4) 0.157(4) Uani 1 1 d . . .
H61B H 0.5984 0.7157 0.1812 0.189 Uiso 1 1 calc R . .
H61A H 0.5259 0.6661 0.1336 0.189 Uiso 1 1 calc R . .
C55 C 0.6758(5) 0.4017(6) 0.1343(3) 0.091(2) Uani 1 1 d . . .
H55A H 0.7206 0.4496 0.1222 0.109 Uiso 1 1 calc R . .
H55B H 0.7104 0.3475 0.1401 0.109 Uiso 1 1 calc R . .
C56 C 0.5889(6) 0.3724(7) 0.0931(3) 0.116(3) Uani 1 1 d . . .
H56B H 0.5451 0.4205 0.0920 0.140 Uiso 1 1 calc R . .
H56A H 0.5524 0.3138 0.1004 0.140 Uiso 1 1 calc R . .
C57 C 0.6243(8) 0.3588(8) 0.0416(4) 0.162(4) Uani 1 1 d . . .
H57A H 0.6577 0.4185 0.0337 0.194 Uiso 1 1 calc R . .
H57B H 0.6715 0.3139 0.0436 0.194 Uiso 1 1 calc R . .
C67 C 0.5837(5) 0.3672(6) 0.2062(3) 0.088(2) Uani 1 1 d . . .
H67B H 0.5651 0.3955 0.2369 0.106 Uiso 1 1 calc R . .
H67A H 0.5239 0.3509 0.1816 0.106 Uiso 1 1 calc R . .
C70 C 0.5900(9) 0.1197(8) 0.2473(4) 0.172(5) Uani 1 1 d . . .
H70A H 0.5805 0.0836 0.2148 0.259 Uiso 1 1 calc R . .
H70C H 0.5521 0.0868 0.2698 0.259 Uiso 1 1 calc R . .
H70B H 0.6587 0.1280 0.2616 0.259 Uiso 1 1 calc R . .
C68 C 0.6241(6) 0.2780(6) 0.2186(3) 0.106(3) Uani 1 1 d . . .
H68A H 0.6394 0.2473 0.1876 0.127 Uiso 1 1 calc R . .
H68B H 0.6853 0.2937 0.2422 0.127 Uiso 1 1 calc R . .
C69 C 0.5573(8) 0.2125(9) 0.2407(4) 0.155(4) Uani 1 1 d . . .
H69A H 0.4934 0.2034 0.2191 0.186 Uiso 1 1 calc R . .
H69B H 0.5486 0.2406 0.2736 0.186 Uiso 1 1 calc R . .
C63 C 0.7507(4) 0.4646(5) 0.2208(3) 0.086(2) Uani 1 1 d . . .
H63B H 0.7867 0.4107 0.2191 0.103 Uiso 1 1 calc R . .
H63A H 0.7891 0.5169 0.2082 0.103 Uiso 1 1 calc R . .
C64 C 0.7434(5) 0.4906(6) 0.2758(3) 0.093(2) Uani 1 1 d . . .
H64B H 0.7017 0.4409 0.2885 0.112 Uiso 1 1 calc R . .
H64A H 0.7139 0.5484 0.2787 0.112 Uiso 1 1 calc R . .
C65 C 0.8479(5) 0.5045(7) 0.3075(3) 0.121(3) Uani 1 1 d . . .
H65A H 0.8734 0.4443 0.3068 0.145 Uiso 1 1 calc R . .
H65B H 0.8908 0.5479 0.2914 0.145 Uiso 1 1 calc R . .
C66 C 0.8526(6) 0.5414(7) 0.3618(3) 0.135(3) Uani 1 1 d . . .
H66A H 0.8443 0.6070 0.3633 0.202 Uiso 1 1 calc R . .
H66C H 0.9155 0.5341 0.3806 0.202 Uiso 1 1 calc R . .
H66B H 0.8010 0.5066 0.3763 0.202 Uiso 1 1 calc R . .
O7 O -0.0231(5) 0.0962(5) 0.0119(3) 0.072(2) Uani 0.50 1 d PD . .
O8 O -0.0767(5) -0.0690(6) 0.0160(3) 0.082(3) Uani 0.50 1 d P . .
O5 O 0.1008(4) -0.0118(7) 0.0236(3) 0.078(3) Uani 0.50 1 d PD . .
S5 S 0.67026(14) 0.12276(19) 1.10481(8) 0.1157(8) Uani 1 1 d . . .
O6 O 0.0120(6) 0.0109(6) 0.0564(2) 0.081(3) Uani 0.50 1 d PD . .
C58 C 0.5435(10) 0.3251(12) 0.0010(4) 0.254(8) Uani 1 1 d . . .
H58A H 0.4819 0.3288 0.0132 0.381 Uiso 1 1 calc R . .
H58C H 0.5476 0.2607 -0.0102 0.381 Uiso 1 1 calc R . .
H58B H 0.5475 0.3635 -0.0271 0.381 Uiso 1 1 calc R . .
O4 O 0.6012(5) 0.5519(7) 0.5021(4) 0.103(3) Uani 0.50 1 d PD . .
Cl4 Cl 1.1381(2) 0.2926(3) 0.74490(13) 0.2106(16) Uani 1 1 d D . .
S1 S 0.10892(10) 0.66337(12) 0.45679(7) 0.0706(5) Uani 1 1 d . . .
S3 S 0.34622(13) 0.28035(13) 0.66748(7) 0.0814(6) Uani 1 1 d . . .
N1 N 0.1934(3) 0.3114(3) 0.4749(2) 0.0594(13) Uani 1 1 d . . .
C4 C 0.3385(4) 0.7455(4) 0.4556(2) 0.0523(15) Uani 1 1 d . . .
C9 C 0.4217(4) 0.7597(5) 0.4317(2) 0.0652(17) Uani 1 1 d . . .
H9 H 0.4471 0.7086 0.4177 0.078 Uiso 1 1 calc R . .
C3 C 0.2113(4) 0.6108(4) 0.4663(2) 0.0525(15) Uani 1 1 d . . .
C5 C 0.2997(4) 0.8224(5) 0.4741(2) 0.0602(16) Uani 1 1 d . . .
H5 H 0.2437 0.8141 0.4898 0.072 Uiso 1 1 calc R . .
C1 C 0.1127(4) 0.3660(5) 0.4583(3) 0.080(2) Uani 1 1 d . . .
H1A H 0.1104 0.3730 0.4222 0.096 Uiso 1 1 calc R . .
H1B H 0.0507 0.3300 0.4628 0.096 Uiso 1 1 calc R . .
C2 C 0.1205(4) 0.4594(4) 0.4850(3) 0.0729(19) Uani 1 1 d . . .
H2A H 0.1203 0.4528 0.5210 0.087 Uiso 1 1 calc R . .
H2B H 0.0630 0.4886 0.4724 0.087 Uiso 1 1 calc R . .
C6 C 0.3444(5) 0.9114(5) 0.4690(2) 0.0710(18) Uani 1 1 d . . .
C8 C 0.4669(5) 0.8527(6) 0.4291(3) 0.081(2) Uani 1 1 d . . .
H8 H 0.5245 0.8625 0.4148 0.098 Uiso 1 1 calc R . .
C7 C 0.4272(6) 0.9289(5) 0.4474(3) 0.077(2) Uani 1 1 d . . .
H7 H 0.4560 0.9904 0.4451 0.093 Uiso 1 1 calc R . .
N3 N 0.3031(3) 0.6511(3) 0.46067(17) 0.0584(13) Uani 1 1 d . . .
H3N H 0.3462 0.6126 0.4601 0.070 Uiso 1 1 calc R . .
N2 N 0.2100(3) 0.5219(3) 0.47877(19) 0.0646(14) Uani 1 1 d . . .
H2N H 0.2654 0.4997 0.4835 0.078 Uiso 1 1 calc R . .
C10 C 0.1983(5) 0.2408(5) 0.4323(3) 0.087(2) Uani 1 1 d . . .
H10A H 0.2245 0.1867 0.4464 0.104 Uiso 1 1 calc R . .
H10B H 0.1317 0.2192 0.4151 0.104 Uiso 1 1 calc R . .
C11 C 0.2583(5) 0.2745(6) 0.3947(3) 0.095(2) Uani 1 1 d . . .
H11A H 0.2445 0.2299 0.3646 0.115 Uiso 1 1 calc R . .
H11B H 0.2401 0.3346 0.3846 0.115 Uiso 1 1 calc R . .
C12 C 0.4274(5) 0.2332(4) 0.3970(2) 0.0584(15) Uani 1 1 d . . .
C13 C 0.6102(5) 0.2306(5) 0.4068(2) 0.0596(16) Uani 1 1 d . . .
C14 C 0.6181(5) 0.1365(5) 0.3941(2) 0.0717(18) Uani 1 1 d . . .
H14 H 0.5636 0.0907 0.3927 0.086 Uiso 1 1 calc R . .
C18 C 0.6919(5) 0.2973(5) 0.4101(2) 0.0746(19) Uani 1 1 d . . .
H18 H 0.6875 0.3608 0.4181 0.090 Uiso 1 1 calc R . .
C17 C 0.7807(5) 0.2692(7) 0.4013(3) 0.095(2) Uani 1 1 d . . .
H17 H 0.8367 0.3139 0.4047 0.114 Uiso 1 1 calc R . .
C15 C 0.7047(6) 0.1113(6) 0.3838(3) 0.085(2) Uani 1 1 d . . .
C16 C 0.7877(7) 0.1766(7) 0.3876(3) 0.100(2) Uani 1 1 d . . .
H16 H 0.8472 0.1583 0.3809 0.120 Uiso 1 1 calc R . .
N5 N 0.5232(4) 0.2630(3) 0.41947(18) 0.0672(14) Uani 1 1 d . . .
H5N H 0.5313 0.3066 0.4441 0.081 Uiso 1 1 calc R . .
N4 N 0.3636(4) 0.2860(4) 0.41392(19) 0.0740(15) Uani 1 1 d . . .
H4N H 0.3864 0.3299 0.4379 0.089 Uiso 1 1 calc R . .
S2 S 0.39282(13) 0.14467(13) 0.35120(8) 0.0878(6) Uani 1 1 d . . .
C20 C 0.2662(5) 0.2409(5) 0.5514(3) 0.087(2) Uani 1 1 d . . .
H20A H 0.2470 0.2077 0.5798 0.105 Uiso 1 1 calc R . .
H20B H 0.2969 0.1982 0.5308 0.105 Uiso 1 1 calc R . .
C19 C 0.1755(5) 0.2651(5) 0.5200(3) 0.087(2) Uani 1 1 d . . .
H19A H 0.1300 0.2076 0.5098 0.105 Uiso 1 1 calc R . .
H19B H 0.1437 0.3061 0.5411 0.105 Uiso 1 1 calc R . .
C21 C 0.3790(4) 0.3443(4) 0.6201(2) 0.0549(15) Uani 1 1 d . . .
C22 C 0.5098(4) 0.4654(4) 0.6711(2) 0.0561(15) Uani 1 1 d . . .
C27 C 0.5384(4) 0.5604(5) 0.6727(2) 0.0686(17) Uani 1 1 d . . .
H27 H 0.5119 0.5944 0.6467 0.082 Uiso 1 1 calc R . .
C25 C 0.6473(5) 0.5601(5) 0.7520(3) 0.0748(18) Uani 1 1 d . . .
H25 H 0.6932 0.5912 0.7787 0.090 Uiso 1 1 calc R . .
C26 C 0.6075(5) 0.6074(5) 0.7131(3) 0.082(2) Uani 1 1 d . . .
H26 H 0.6264 0.6721 0.7134 0.098 Uiso 1 1 calc R . .
C23 C 0.5497(4) 0.4168(5) 0.7101(2) 0.0679(17) Uani 1 1 d . . .
H23 H 0.5318 0.3519 0.7099 0.081 Uiso 1 1 calc R . .
C24 C 0.6177(5) 0.4663(6) 0.7502(2) 0.0750(19) Uani 1 1 d . . .
N6 N 0.3385(3) 0.3224(3) 0.57134(19) 0.0647(13) Uani 1 1 d . . .
H6N H 0.3570 0.3601 0.5497 0.078 Uiso 1 1 calc R . .
N7 N 0.4469(3) 0.4230(3) 0.62772(18) 0.0615(13) Uani 1 1 d . . .
H7N H 0.4520 0.4520 0.6008 0.074 Uiso 1 1 calc R . .
Cl3 Cl 0.66692(16) 0.40228(16) 0.79897(8) 0.1165(8) Uani 1 1 d . . .
Cl1 Cl 0.29214(17) 1.00721(13) 0.49258(9) 0.1120(7) Uani 1 1 d . . .
Cl2 Cl 0.71100(17) -0.00711(16) 0.36624(9) 0.1236(8) Uani 1 1 d . . .
C83 C 0.7114(4) 0.1174(5) 0.6822(3) 0.0755(19) Uani 1 1 d . . .
H83A H 0.6863 0.1576 0.6569 0.091 Uiso 1 1 calc R . .
H83B H 0.6921 0.0523 0.6682 0.091 Uiso 1 1 calc R . .
N16 N 0.8243(3) 0.1377(4) 0.69185(19) 0.0712(15) Uani 1 1 d . . .
C79 C 0.8671(5) 0.0793(5) 0.7328(3) 0.085(2) Uani 1 1 d . . .
H79B H 0.9385 0.0924 0.7367 0.101 Uiso 1 1 calc R . .
H79A H 0.8475 0.1006 0.7647 0.101 Uiso 1 1 calc R . .
C81 C 0.8856(5) -0.0763(6) 0.7680(3) 0.099(2) Uani 1 1 d . . .
H81A H 0.8748 -0.0457 0.7999 0.118 Uiso 1 1 calc R . .
H81B H 0.9563 -0.0709 0.7678 0.118 Uiso 1 1 calc R . .
C80 C 0.8382(6) -0.0265(5) 0.7240(3) 0.105(3) Uani 1 1 d . . .
H80B H 0.8587 -0.0495 0.6927 0.125 Uiso 1 1 calc R . .
H80A H 0.7669 -0.0412 0.7204 0.125 Uiso 1 1 calc R . .
C82 C 0.8430(6) -0.1810(6) 0.7642(3) 0.121(3) Uani 1 1 d . . .
H82A H 0.7725 -0.1867 0.7623 0.182 Uiso 1 1 calc R . .
H82C H 0.8707 -0.2091 0.7938 0.182 Uiso 1 1 calc R . .
H82B H 0.8591 -0.2128 0.7342 0.182 Uiso 1 1 calc R . .
C72 C 0.8147(5) 0.3117(4) 0.6782(2) 0.0737(18) Uani 1 1 d . . .
H72B H 0.7438 0.3055 0.6776 0.088 Uiso 1 1 calc R . .
H72A H 0.8273 0.3005 0.6436 0.088 Uiso 1 1 calc R . .
C71 C 0.8575(5) 0.2407(4) 0.7105(2) 0.0726(18) Uani 1 1 d . . .
H71B H 0.8409 0.2512 0.7444 0.087 Uiso 1 1 calc R . .
H71A H 0.9288 0.2524 0.7134 0.087 Uiso 1 1 calc R . .
C84 C 0.6637(5) 0.1328(6) 0.7289(3) 0.095(2) Uani 1 1 d . . .
H84A H 0.6862 0.1962 0.7448 0.114 Uiso 1 1 calc R . .
H84B H 0.6828 0.0884 0.7532 0.114 Uiso 1 1 calc R . .
C86 C 0.4974(6) 0.1345(6) 0.7601(3) 0.113(3) Uani 1 1 d . . .
H86B H 0.5180 0.0939 0.7857 0.170 Uiso 1 1 calc R . .
H86C H 0.4275 0.1199 0.7492 0.170 Uiso 1 1 calc R . .
H86A H 0.5130 0.1991 0.7740 0.170 Uiso 1 1 calc R . .
C74 C 0.8279(5) 0.4881(5) 0.6695(3) 0.096(2) Uani 1 1 d . . .
H74A H 0.8558 0.4875 0.6385 0.144 Uiso 1 1 calc R . .
H74C H 0.8489 0.5480 0.6888 0.144 Uiso 1 1 calc R . .
H74B H 0.7571 0.4783 0.6615 0.144 Uiso 1 1 calc R . .
C85 C 0.5514(5) 0.1193(6) 0.7145(3) 0.102(3) Uani 1 1 d . . .
H85B H 0.5298 0.0558 0.6985 0.123 Uiso 1 1 calc R . .
H85A H 0.5333 0.1632 0.6898 0.123 Uiso 1 1 calc R . .
C73 C 0.8616(5) 0.4112(5) 0.6999(3) 0.094(2) Uani 1 1 d . . .
H73B H 0.8468 0.4218 0.7342 0.113 Uiso 1 1 calc R . .
H73A H 0.9328 0.4149 0.7023 0.113 Uiso 1 1 calc R . .
C75 C 0.8587(5) 0.1135(5) 0.6408(3) 0.086(2) Uani 1 1 d . . .
H75A H 0.8334 0.0481 0.6295 0.103 Uiso 1 1 calc R . .
H75B H 0.8291 0.1521 0.6159 0.103 Uiso 1 1 calc R . .
C76 C 0.9697(6) 0.1271(7) 0.6411(3) 0.128(3) Uani 1 1 d . . .
H76A H 0.9952 0.1931 0.6507 0.154 Uiso 1 1 calc R . .
H76B H 1.0002 0.0902 0.6667 0.154 Uiso 1 1 calc R . .
C77 C 0.9979(8) 0.0986(8) 0.5908(4) 0.153(4) Uani 1 1 d D . .
H77A H 0.9527 0.1194 0.5638 0.183 Uiso 1 1 calc R . .
H77B H 1.0638 0.1293 0.5890 0.183 Uiso 1 1 calc R . .
C78 C 0.9957(10) -0.0030(9) 0.5830(6) 0.220(6) Uani 1 1 d D . .
H78A H 1.0474 -0.0169 0.5643 0.330 Uiso 1 1 calc R . .
H78B H 0.9329 -0.0306 0.5642 0.330 Uiso 1 1 calc R . .
H78C H 1.0053 -0.0288 0.6155 0.330 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S7 0.0763(16) 0.0468(16) 0.0552(14) 0.0032(11) 0.0063(12) 0.0243(13)
O2 0.084(5) 0.063(6) 0.068(6) 0.009(5) 0.013(5) 0.024(5)
O1 0.082(5) 0.043(5) 0.066(5) 0.004(4) 0.005(4) 0.018(4)
O3 0.056(4) 0.073(6) 0.063(5) 0.001(5) -0.004(4) 0.018(4)
C36 0.119(8) 0.136(10) 0.228(13) -0.048(9) 0.043(8) 0.029(7)
C31 0.140(9) 0.141(10) 0.089(7) 0.043(7) -0.026(6) -0.058(7)
C32 0.058(5) 0.262(14) 0.102(7) -0.092(8) -0.032(4) 0.007(6)
S8 0.0530(14) 0.076(2) 0.0565(16) -0.0089(13) 0.0034(11) 0.0141(14)
N8 0.060(3) 0.120(6) 0.075(4) -0.008(4) 0.001(3) 0.020(4)
C29 0.112(6) 0.112(7) 0.069(5) -0.004(5) 0.010(4) 0.041(5)
C28 0.069(5) 0.151(9) 0.085(6) 0.000(6) -0.004(4) 0.035(5)
C30 0.082(5) 0.083(6) 0.071(5) -0.009(4) -0.004(4) 0.019(4)
N10 0.082(4) 0.112(5) 0.066(4) 0.016(3) 0.011(3) 0.005(4)
N9 0.081(4) 0.105(5) 0.058(4) 0.010(3) -0.004(3) 0.032(3)
S4 0.1367(17) 0.1171(18) 0.0766(14) 0.0228(13) 0.0010(12) 0.0436(15)
C49 0.077(5) 0.100(9) 0.126(9) -0.017(8) 0.005(5) -0.004(5)
C46 0.069(5) 0.135(8) 0.105(6) -0.009(6) -0.017(4) 0.000(5)
C47 0.087(5) 0.147(8) 0.083(6) -0.018(5) 0.017(5) 0.010(5)
C48 0.069(5) 0.099(7) 0.111(7) -0.016(6) 0.006(5) -0.012(5)
C54 0.151(9) 0.090(8) 0.220(15) -0.001(10) -0.001(9) -0.014(8)
C50 0.086(6) 0.125(10) 0.160(12) -0.008(8) 0.002(6) -0.003(6)
C53 0.138(10) 0.31(2) 0.111(10) -0.052(12) 0.007(7) -0.010(13)
C52 0.103(7) 0.091(8) 0.245(15) -0.036(10) 0.015(9) -0.021(6)
C51 0.118(7) 0.139(10) 0.098(7) 0.021(8) -0.008(5) -0.003(7)
N13 0.068(4) 0.121(6) 0.092(5) -0.028(5) 0.002(3) 0.001(4)
N14 0.079(4) 0.101(6) 0.126(6) -0.024(5) -0.006(4) -0.012(4)
S6 0.0938(15) 0.136(2) 0.152(2) -0.0460(18) -0.0186(14) -0.0216(14)
C37 0.063(4) 0.170(8) 0.085(6) 0.015(6) 0.019(4) 0.034(5)
C38 0.084(5) 0.154(8) 0.092(6) 0.004(6) 0.026(5) 0.029(6)
C39 0.071(5) 0.114(7) 0.068(5) 0.004(5) 0.013(4) 0.032(5)
C40 0.071(5) 0.117(8) 0.092(7) 0.001(6) 0.014(4) 0.029(5)
C41 0.106(6) 0.110(7) 0.075(6) -0.016(5) 0.013(5) 0.023(5)
C45 0.102(7) 0.159(10) 0.095(7) 0.020(7) 0.014(5) 0.027(7)
C42 0.099(6) 0.150(10) 0.106(8) 0.019(8) 0.028(6) 0.053(7)
C43 0.112(7) 0.126(10) 0.130(10) -0.023(8) 0.017(7) 0.029(7)
C44 0.114(8) 0.144(11) 0.164(11) 0.002(10) 0.019(8) 0.014(7)
N12 0.077(4) 0.126(6) 0.087(5) -0.022(4) 0.021(3) 0.024(4)
N11 0.060(4) 0.131(6) 0.084(4) -0.004(4) 0.013(3) 0.034(4)
Cl6 0.199(3) 0.198(4) 0.187(3) 0.016(3) -0.004(2) 0.003(3)
Cl5 0.211(3) 0.194(3) 0.0897(18) -0.0136(18) 0.0224(17) 0.051(2)
N15 0.064(3) 0.081(4) 0.077(4) -0.017(3) 0.012(3) 0.005(3)
C59 0.069(4) 0.103(7) 0.108(6) -0.025(5) -0.001(4) 0.024(5)
C60 0.109(6) 0.086(6) 0.128(7) -0.010(6) 0.002(5) 0.019(5)
C62 0.227(13) 0.140(10) 0.220(14) 0.055(10) -0.090(11) 0.002(9)
C61 0.178(10) 0.130(9) 0.163(10) 0.004(8) -0.001(8) 0.057(8)
C55 0.091(5) 0.107(6) 0.074(5) -0.012(4) 0.019(4) 0.016(4)
C56 0.113(6) 0.141(8) 0.088(6) -0.024(6) 0.013(5) 0.013(6)
C57 0.186(10) 0.208(12) 0.087(7) -0.043(7) -0.004(7) 0.070(9)
C67 0.078(5) 0.090(6) 0.090(5) -0.020(5) 0.018(4) -0.001(5)
C70 0.275(14) 0.121(9) 0.126(9) 0.023(8) 0.062(9) 0.006(10)
C68 0.124(7) 0.084(6) 0.109(6) -0.014(5) 0.052(5) -0.016(6)
C69 0.164(9) 0.150(11) 0.148(10) 0.022(8) 0.037(7) -0.008(9)
C63 0.063(4) 0.099(6) 0.089(5) -0.015(4) 0.002(4) 0.011(4)
C64 0.084(5) 0.102(6) 0.087(6) -0.018(5) -0.001(4) 0.016(4)
C65 0.089(5) 0.145(8) 0.117(7) -0.013(6) -0.013(5) 0.016(5)
C66 0.142(7) 0.158(9) 0.083(6) -0.036(6) -0.020(5) 0.005(6)
O7 0.062(5) 0.091(7) 0.063(5) 0.005(5) 0.002(4) 0.016(5)
O8 0.047(5) 0.087(7) 0.105(7) -0.010(6) 0.015(5) -0.011(5)
O5 0.045(5) 0.115(8) 0.072(6) 0.003(6) -0.006(4) 0.029(5)
S5 0.0834(13) 0.167(2) 0.1025(16) -0.0201(15) 0.0270(11) 0.0437(14)
O6 0.074(5) 0.099(7) 0.064(6) -0.017(5) -0.006(4) 0.025(5)
C58 0.254(15) 0.39(2) 0.110(9) -0.080(12) -0.040(10) 0.136(15)
O4 0.067(6) 0.089(8) 0.147(10) 0.010(7) 0.004(6) -0.005(6)
Cl4 0.163(3) 0.260(4) 0.187(3) 0.048(3) 0.008(2) -0.052(3)
S1 0.0521(9) 0.0648(12) 0.0968(13) 0.0084(10) 0.0044(8) 0.0222(8)
S3 0.0847(12) 0.0800(14) 0.0797(13) 0.0206(10) 0.0133(9) 0.0043(10)
N1 0.055(3) 0.044(3) 0.078(4) 0.000(3) 0.009(2) 0.007(2)
C4 0.038(3) 0.052(4) 0.064(4) 0.012(3) 0.000(3) 0.001(3)
C9 0.057(4) 0.064(5) 0.069(4) -0.005(4) -0.005(3) 0.010(3)
C3 0.049(3) 0.048(4) 0.061(4) 0.002(3) 0.004(3) 0.014(3)
C5 0.058(4) 0.056(5) 0.065(4) 0.008(4) 0.002(3) 0.011(4)
C1 0.055(4) 0.069(5) 0.116(6) 0.003(4) 0.017(4) 0.009(4)
C2 0.068(4) 0.049(4) 0.108(5) 0.011(4) 0.026(4) 0.018(4)
C6 0.080(5) 0.052(5) 0.072(5) -0.001(4) -0.020(4) 0.010(4)
C8 0.066(4) 0.092(6) 0.076(5) 0.011(5) -0.002(3) -0.014(5)
C7 0.091(5) 0.059(5) 0.070(5) 0.008(4) -0.011(4) -0.013(4)
N3 0.043(3) 0.044(3) 0.089(4) 0.007(3) 0.011(2) 0.011(2)
N2 0.048(3) 0.051(4) 0.098(4) 0.015(3) 0.016(3) 0.012(3)
C10 0.073(4) 0.082(6) 0.096(6) -0.015(5) 0.005(4) -0.004(4)
C11 0.071(5) 0.132(7) 0.081(5) -0.013(5) 0.001(4) 0.031(4)
C12 0.075(4) 0.045(4) 0.055(4) 0.002(3) 0.011(3) 0.008(3)
C13 0.067(4) 0.059(5) 0.052(4) 0.003(3) 0.004(3) 0.013(4)
C14 0.083(5) 0.063(5) 0.068(4) -0.005(4) 0.008(3) 0.017(4)
C18 0.078(5) 0.065(5) 0.079(5) 0.014(4) 0.005(4) 0.006(4)
C17 0.071(5) 0.100(7) 0.107(6) 0.011(5) 0.009(4) -0.005(5)
C15 0.095(6) 0.089(6) 0.077(5) 0.008(4) 0.011(4) 0.040(5)
C16 0.099(6) 0.104(7) 0.108(6) 0.000(5) 0.029(5) 0.046(6)
N5 0.069(3) 0.065(4) 0.061(3) -0.014(3) -0.002(3) 0.010(3)
N4 0.065(3) 0.075(4) 0.076(4) -0.022(3) 0.008(3) 0.007(3)
S2 0.0892(12) 0.0613(13) 0.1000(14) -0.0256(11) -0.0114(10) 0.0077(10)
C20 0.081(5) 0.058(5) 0.115(6) 0.020(4) -0.015(4) 0.004(4)
C19 0.084(5) 0.081(5) 0.089(5) 0.015(4) 0.004(4) -0.016(4)
C21 0.055(3) 0.045(4) 0.072(5) 0.009(3) 0.017(3) 0.022(3)
C22 0.063(4) 0.041(4) 0.062(4) -0.005(3) 0.005(3) 0.010(3)
C27 0.074(4) 0.067(5) 0.064(4) 0.008(4) 0.007(3) 0.010(4)
C25 0.086(5) 0.067(5) 0.068(5) -0.004(4) 0.003(4) 0.013(4)
C26 0.089(5) 0.068(5) 0.088(5) -0.001(5) 0.017(4) 0.008(4)
C23 0.069(4) 0.064(5) 0.069(4) 0.005(4) 0.004(3) 0.014(4)
C24 0.073(4) 0.083(6) 0.069(5) 0.012(4) -0.004(3) 0.024(4)
N6 0.070(3) 0.054(4) 0.064(4) 0.008(3) 0.000(3) -0.002(3)
N7 0.073(3) 0.055(4) 0.054(3) 0.006(3) 0.007(3) 0.005(3)
Cl3 0.1265(16) 0.1137(18) 0.0965(15) 0.0218(13) -0.0332(12) 0.0178(13)
Cl1 0.1507(18) 0.0495(12) 0.1305(18) -0.0082(12) 0.0019(14) 0.0246(12)
Cl2 0.1420(18) 0.1026(17) 0.1336(19) -0.0078(14) 0.0166(14) 0.0614(15)
C83 0.075(4) 0.069(5) 0.076(5) 0.001(4) -0.006(4) 0.005(4)
N16 0.069(3) 0.071(4) 0.064(4) 0.008(3) -0.019(3) 0.006(3)
C79 0.077(4) 0.090(6) 0.077(5) 0.011(4) -0.020(4) 0.010(4)
C81 0.085(5) 0.095(6) 0.113(6) 0.021(5) -0.007(4) 0.021(5)
C80 0.121(6) 0.076(6) 0.101(6) 0.017(5) -0.041(5) 0.012(5)
C82 0.121(6) 0.098(7) 0.145(8) 0.040(6) 0.001(6) 0.020(6)
C72 0.088(4) 0.058(5) 0.071(4) -0.001(4) 0.004(4) 0.003(4)
C71 0.073(4) 0.063(5) 0.074(4) 0.003(4) -0.006(3) -0.001(4)
C84 0.079(5) 0.099(6) 0.093(6) 0.018(5) -0.014(4) -0.010(4)
C86 0.124(6) 0.104(7) 0.115(7) 0.012(5) 0.022(6) 0.020(5)
C74 0.122(6) 0.075(5) 0.092(6) 0.007(5) 0.016(4) 0.016(5)
C85 0.091(5) 0.087(6) 0.119(7) 0.011(5) -0.012(5) 0.007(4)
C73 0.095(5) 0.088(6) 0.096(6) 0.008(5) 0.004(4) 0.011(5)
C75 0.103(6) 0.084(5) 0.069(5) 0.006(4) -0.007(4) 0.026(4)
C76 0.105(7) 0.170(10) 0.108(7) -0.005(7) 0.013(5) 0.027(6)
C77 0.174(10) 0.151(11) 0.151(10) 0.020(8) 0.050(8) 0.055(8)
C78 0.230(14) 0.184(14) 0.257(17) -0.039(12) 0.050(11) 0.088(12)

_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
S7 O4 1.491(6) . ?
S7 O4 1.491(6) 2_666 ?
S7 O2 1.492(7) 2_666 ?
S7 O2 1.492(7) . ?
S7 O1 1.493(7) 2_666 ?
S7 O1 1.493(7) . ?
S7 O3 1.493(6) . ?
S7 O3 1.493(6) 2_666 ?
O2 O4 1.573(12) . ?
O1 O4 1.562(11) 2_666 ?
O3 O4 1.610(12) 2_666 ?
C36 C31 1.3900 . ?
C36 C35 1.3900 . ?
C31 N10 1.368(7) . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 Cl4 1.710(5) . ?
C34 C35 1.3900 . ?
S8 O7 1.475(7) . ?
S8 O7 1.475(7) 2 ?
S8 O5 1.477(6) . ?
S8 O5 1.477(6) 2 ?
S8 O6 1.483(7) 2 ?
S8 O6 1.483(7) . ?
S8 O8 1.487(8) 2 ?
S8 O8 1.487(8) . ?
N8 C37 1.447(8) . ?
N8 C46 1.461(9) . ?
N8 C28 1.483(9) . ?
C29 N9 1.436(8) . ?
C29 C28 1.509(9) . ?
C30 N9 1.311(8) . ?
C30 N10 1.371(8) . ?
C30 S4 1.683(8) . ?
C49 C50 1.372(9) . ?
C49 C54 1.381(9) . ?
C49 N14 1.416(11) . ?
C46 C47 1.512(10) . ?
C47 N13 1.456(9) . ?
C48 N13 1.330(9) . ?
C48 N14 1.367(10) . ?
C48 S6 1.640(8) . ?
C54 C53 1.380(9) . ?
C50 C51 1.375(9) . ?
C53 C52 1.370(9) . ?
C52 C51 1.366(8) . ?
C51 Cl6 1.756(9) . ?
C37 C38 1.504(10) . ?
C38 N11 1.458(8) . ?
C39 N11 1.315(8) . ?
C39 N12 1.349(8) . ?
C39 S5 1.659(7) . ?
C40 C41 1.373(10) . ?
C40 N12 1.393(9) . ?
C40 C45 1.393(11) . ?
C41 C42 1.368(12) . ?
C45 C44 1.433(13) . ?
C42 C43 1.390(12) . ?
C42 Cl5 1.763(9) . ?
C43 C44 1.358(13) . ?
N15 C67 1.509(8) . ?
N15 C59 1.516(9) . ?
N15 C55 1.530(8) . ?
N15 C63 1.534(7) . ?
C59 C60 1.503(10) . ?
C60 C61 1.488(11) . ?
C62 C61 1.554(14) . ?
C55 C56 1.501(9) . ?
C56 C57 1.530(11) . ?
C57 C58 1.447(12) . ?
C67 C68 1.492(10) . ?
C70 C69 1.469(13) . ?
C68 C69 1.448(11) . ?
C63 C64 1.506(9) . ?
C64 C65 1.546(9) . ?
C65 C66 1.494(10) . ?
O7 O5 1.655(11) 2 ?
O7 O8 1.730(11) 2 ?
O7 O6 1.819(11) . ?
O8 O5 1.649(12) 2 ?
O8 O7 1.730(11) 2 ?
O8 O6 1.752(11) . ?
O5 O8 1.649(12) 2 ?
O5 O7 1.655(11) 2 ?
O5 O6 1.657(10) . ?
O4 O1 1.562(11) 2_666 ?
O4 O3 1.610(12) 2_666 ?
S1 C3 1.677(5) . ?
S3 C21 1.689(6) . ?
N1 C19 1.449(7) . ?
N1 C1 1.472(7) . ?
N1 C10 1.482(8) . ?
C4 C5 1.375(8) . ?
C4 C9 1.390(8) . ?
C4 N3 1.402(7) . ?
C9 C8 1.409(9) . ?
C3 N2 1.335(6) . ?
C3 N3 1.360(6) . ?
C5 C6 1.370(8) . ?
C1 C2 1.457(8) . ?
C2 N2 1.471(7) . ?
C6 C7 1.355(9) . ?
C6 Cl1 1.748(7) . ?
C8 C7 1.372(9) . ?
C10 C11 1.460(9) . ?
C11 N4 1.456(7) . ?
C12 N4 1.335(7) . ?
C12 N5 1.374(7) . ?
C12 S2 1.672(6) . ?
C13 C18 1.374(8) . ?
C13 C14 1.387(8) . ?
C13 N5 1.416(7) . ?
C14 C15 1.350(9) . ?
C18 C17 1.384(9) . ?
C17 C16 1.369(10) . ?
C15 C16 1.374(10) . ?
C15 Cl2 1.744(8) . ?
C20 N6 1.454(7) . ?
C20 C19 1.494(8) . ?
C21 N6 1.339(7) . ?
C21 N7 1.357(7) . ?
C22 C27 1.366(8) . ?
C22 C23 1.377(8) . ?
C22 N7 1.393(7) . ?
C27 C26 1.403(8) . ?
C25 C24 1.349(8) . ?
C25 C26 1.363(9) . ?
C23 C24 1.403(8) . ?
C24 Cl3 1.747(7) . ?
C83 C84 1.505(9) . ?
C83 N16 1.531(7) . ?
N16 C71 1.515(7) . ?
N16 C79 1.515(7) . ?
N16 C75 1.535(8) . ?
C79 C80 1.511(9) . ?
C81 C80 1.521(9) . ?
C81 C82 1.532(10) . ?
C72 C71 1.497(8) . ?
C72 C73 1.528(9) . ?
C84 C85 1.527(9) . ?
C86 C85 1.530(10) . ?
C74 C73 1.493(9) . ?
C75 C76 1.520(10) . ?
C76 C77 1.494(12) . ?
C77 C78 1.451(10) . ?

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
O4 S7 O4 180.000(2) . 2_666 ?
O4 S7 O2 116.4(5) . 2_666 ?
O4 S7 O2 63.6(5) 2_666 2_666 ?
O4 S7 O2 63.6(5) . . ?
O4 S7 O2 116.4(5) 2_666 . ?
O2 S7 O2 180.0(4) 2_666 . ?
O4 S7 O1 63.1(5) . 2_666 ?
O4 S7 O1 116.9(5) 2_666 2_666 ?
O2 S7 O1 77.3(4) 2_666 2_666 ?
O2 S7 O1 102.7(4) . 2_666 ?
O4 S7 O1 116.9(5) . . ?
O4 S7 O1 63.1(5) 2_666 . ?
O2 S7 O1 102.7(4) 2_666 . ?
O2 S7 O1 77.3(4) . . ?
O1 S7 O1 180.0(6) 2_666 . ?
O4 S7 O3 114.7(5) . . ?
O4 S7 O3 65.3(5) 2_666 . ?
O2 S7 O3 101.6(4) 2_666 . ?
O2 S7 O3 78.4(4) . . ?
O1 S7 O3 77.6(4) 2_666 . ?
O1 S7 O3 102.4(4) . . ?
O4 S7 O3 65.3(5) . 2_666 ?
O4 S7 O3 114.7(5) 2_666 2_666 ?
O2 S7 O3 78.4(4) 2_666 2_666 ?
O2 S7 O3 101.6(4) . 2_666 ?
O1 S7 O3 102.4(4) 2_666 2_666 ?
O1 S7 O3 77.6(4) . 2_666 ?
O3 S7 O3 180.000(3) . 2_666 ?
S7 O2 O4 58.1(4) . . ?
S7 O1 O4 58.4(4) . 2_666 ?
S7 O3 O4 57.3(4) . 2_666 ?
C31 C36 C35 120.0 . . ?
N10 C31 C32 121.0(7) . . ?
N10 C31 C36 118.9(7) . . ?
C32 C31 C36 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 Cl4 116.9(5) . . ?
C32 C33 Cl4 123.1(5) . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
O7 S8 O7 180.0(7) . 2 ?
O7 S8 O5 111.8(4) . . ?
O7 S8 O5 68.2(4) 2 . ?
O7 S8 O5 68.2(4) . 2 ?
O7 S8 O5 111.8(4) 2 2 ?
O5 S8 O5 180.0(9) . 2 ?
O7 S8 O6 104.1(4) . 2 ?
O7 S8 O6 75.9(4) 2 2 ?
O5 S8 O6 111.9(4) . 2 ?
O5 S8 O6 68.1(4) 2 2 ?
O7 S8 O6 75.9(4) . . ?
O7 S8 O6 104.1(4) 2 . ?
O5 S8 O6 68.1(4) . . ?
O5 S8 O6 111.9(4) 2 . ?
O6 S8 O6 180.0(6) 2 . ?
O7 S8 O8 71.5(4) . 2 ?
O7 S8 O8 108.5(4) 2 2 ?
O5 S8 O8 67.6(5) . 2 ?
O5 S8 O8 112.4(5) 2 2 ?
O6 S8 O8 72.3(5) 2 2 ?
O6 S8 O8 107.7(5) . 2 ?
O7 S8 O8 108.5(4) . . ?
O7 S8 O8 71.5(4) 2 . ?
O5 S8 O8 112.4(5) . . ?
O5 S8 O8 67.6(5) 2 . ?
O6 S8 O8 107.7(5) 2 . ?
O6 S8 O8 72.3(5) . . ?
O8 S8 O8 180.0(9) 2 . ?
C37 N8 C46 113.7(7) . . ?
C37 N8 C28 111.7(7) . . ?
C46 N8 C28 111.7(6) . . ?
N9 C29 C28 112.1(6) . . ?
N8 C28 C29 113.5(6) . . ?
N9 C30 N10 112.6(6) . . ?
N9 C30 S4 123.1(6) . . ?
N10 C30 S4 124.3(6) . . ?
C31 N10 C30 136.6(7) . . ?
C30 N9 C29 124.2(6) . . ?
C50 C49 C54 122.6(12) . . ?
C50 C49 N14 118.3(10) . . ?
C54 C49 N14 119.1(11) . . ?
N8 C46 C47 112.0(6) . . ?
N13 C47 C46 110.8(6) . . ?
N13 C48 N14 111.9(7) . . ?
N13 C48 S6 122.4(8) . . ?
N14 C48 S6 125.6(8) . . ?
C53 C54 C49 118.1(13) . . ?
C49 C50 C51 118.4(10) . . ?
C52 C53 C54 119.3(14) . . ?
C51 C52 C53 122.1(12) . . ?
C52 C51 C50 119.5(10) . . ?
C52 C51 Cl6 122.9(11) . . ?
C50 C51 Cl6 117.5(10) . . ?
C48 N13 C47 124.0(7) . . ?
C48 N14 C49 126.4(8) . . ?
N8 C37 C38 110.5(6) . . ?
N11 C38 C37 111.8(7) . . ?
N11 C39 N12 113.6(6) . . ?
N11 C39 S5 122.8(6) . . ?
N12 C39 S5 123.6(6) . . ?
C41 C40 N12 120.9(9) . . ?
C41 C40 C45 119.7(9) . . ?
N12 C40 C45 119.2(9) . . ?
C42 C41 C40 117.4(9) . . ?
C40 C45 C44 121.6(10) . . ?
C41 C42 C43 124.7(9) . . ?
C41 C42 Cl5 118.5(10) . . ?
C43 C42 Cl5 116.7(11) . . ?
C44 C43 C42 118.9(10) . . ?
C43 C44 C45 117.6(11) . . ?
C39 N12 C40 127.3(6) . . ?
C39 N11 C38 124.8(6) . . ?
C67 N15 C59 107.9(5) . . ?
C67 N15 C55 110.1(5) . . ?
C59 N15 C55 111.2(6) . . ?
C67 N15 C63 111.1(5) . . ?
C59 N15 C63 110.6(5) . . ?
C55 N15 C63 106.0(5) . . ?
C60 C59 N15 115.8(6) . . ?
C61 C60 C59 112.7(8) . . ?
C60 C61 C62 114.6(10) . . ?
C56 C55 N15 115.7(6) . . ?
C55 C56 C57 110.0(7) . . ?
C58 C57 C56 112.0(10) . . ?
C68 C67 N15 116.2(6) . . ?
C69 C68 C67 113.5(8) . . ?
C68 C69 C70 114.6(10) . . ?
C64 C63 N15 115.1(5) . . ?
C63 C64 C65 109.2(6) . . ?
C66 C65 C64 114.7(7) . . ?
S8 O7 O5 56.0(4) . 2 ?
S8 O7 O8 54.6(4) . 2 ?
O5 O7 O8 93.3(5) 2 2 ?
S8 O7 O6 52.2(3) . . ?
O5 O7 O6 89.7(5) 2 . ?
O8 O7 O6 84.9(5) 2 . ?
S8 O8 O5 55.9(4) . 2 ?
S8 O8 O7 53.9(4) . 2 ?
O5 O8 O7 92.6(5) 2 2 ?
S8 O8 O6 53.7(4) . . ?
O5 O8 O6 92.2(6) 2 . ?
O7 O8 O6 84.1(5) 2 . ?
S8 O5 O8 56.5(4) . 2 ?
S8 O5 O7 55.9(3) . 2 ?
O8 O5 O7 93.4(5) 2 2 ?
S8 O5 O6 56.1(3) . . ?
O8 O5 O6 93.0(5) 2 . ?
O7 O5 O6 89.6(5) 2 . ?
S8 O6 O5 55.8(3) . . ?
S8 O6 O8 53.9(4) . . ?
O5 O6 O8 92.4(5) . . ?
S8 O6 O7 51.9(3) . . ?
O5 O6 O7 89.3(5) . . ?
O8 O6 O7 84.6(5) . . ?
S7 O4 O1 58.5(4) . 2_666 ?
S7 O4 O2 58.2(4) . . ?
O1 O4 O2 96.2(6) 2_666 . ?
S7 O4 O3 57.4(4) . 2_666 ?
O1 O4 O3 94.4(6) 2_666 2_666 ?
O2 O4 O3 93.2(6) . 2_666 ?
C19 N1 C1 110.5(5) . . ?
C19 N1 C10 110.6(5) . . ?
C1 N1 C10 107.6(5) . . ?
C5 C4 C9 119.3(6) . . ?
C5 C4 N3 124.9(5) . . ?
C9 C4 N3 115.8(6) . . ?
C4 C9 C8 119.2(6) . . ?
N2 C3 N3 112.4(5) . . ?
N2 C3 S1 122.7(4) . . ?
N3 C3 S1 124.9(5) . . ?
C6 C5 C4 119.2(6) . . ?
C2 C1 N1 115.1(5) . . ?
C1 C2 N2 113.2(5) . . ?
C7 C6 C5 123.7(7) . . ?
C7 C6 Cl1 118.6(6) . . ?
C5 C6 Cl1 117.7(6) . . ?
C7 C8 C9 121.0(7) . . ?
C6 C7 C8 117.6(7) . . ?
C3 N3 C4 130.1(5) . . ?
C3 N2 C2 124.5(5) . . ?
C11 C10 N1 115.1(6) . . ?
N4 C11 C10 112.4(6) . . ?
N4 C12 N5 112.5(5) . . ?
N4 C12 S2 122.6(5) . . ?
N5 C12 S2 124.8(5) . . ?
C18 C13 C14 119.4(6) . . ?
C18 C13 N5 116.5(6) . . ?
C14 C13 N5 124.0(6) . . ?
C15 C14 C13 120.2(7) . . ?
C13 C18 C17 119.3(7) . . ?
C16 C17 C18 121.1(7) . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 Cl2 119.0(7) . . ?
C16 C15 Cl2 119.6(6) . . ?
C17 C16 C15 118.5(7) . . ?
C12 N5 C13 127.7(5) . . ?
C12 N4 C11 124.6(5) . . ?
N6 C20 C19 113.9(5) . . ?
N1 C19 C20 114.5(6) . . ?
N6 C21 N7 113.7(5) . . ?
N6 C21 S3 122.5(5) . . ?
N7 C21 S3 123.7(5) . . ?
C27 C22 C23 118.6(6) . . ?
C27 C22 N7 117.0(6) . . ?
C23 C22 N7 124.2(6) . . ?
C22 C27 C26 120.7(6) . . ?
C24 C25 C26 117.5(7) . . ?
C25 C26 C27 121.2(7) . . ?
C22 C23 C24 119.1(6) . . ?
C25 C24 C23 122.9(6) . . ?
C25 C24 Cl3 119.3(6) . . ?
C23 C24 Cl3 117.8(6) . . ?
C21 N6 C20 126.2(5) . . ?
C21 N7 C22 131.9(5) . . ?
C84 C83 N16 114.3(5) . . ?
C71 N16 C79 107.2(5) . . ?
C71 N16 C83 110.3(5) . . ?
C79 N16 C83 110.7(5) . . ?
C71 N16 C75 111.0(5) . . ?
C79 N16 C75 111.4(5) . . ?
C83 N16 C75 106.3(5) . . ?
C80 C79 N16 116.7(5) . . ?
C80 C81 C82 111.6(6) . . ?
C79 C80 C81 111.2(6) . . ?
C71 C72 C73 109.5(5) . . ?
C72 C71 N16 116.2(5) . . ?
C83 C84 C85 110.2(6) . . ?
C84 C85 C86 113.3(7) . . ?
C74 C73 C72 114.4(6) . . ?
C76 C75 N16 115.9(6) . . ?
C77 C76 C75 113.0(8) . . ?
C78 C77 C76 111.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.942
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.074
_vrf_RFACR01_Complex_1           
;
PROBLEM:The value of the weighted R factor is > 0.25
RESPONSE: This due to poor data quality.The situation did not improve even after
recrystallisation and fresh data collection.
;
_vrf_PLAT241_Complex_1           
;
PROBLEM:Check High Ueq as Compared to Neighbors for C35
RESPONSE: This disorder is due to the presece of un assignable elctron density
of 1.93 eA-3 near to C35 with a distance 1.463 A.
;
_vrf_PLAT201_Complex_1           
;
PROBLEM:Isotropic non-H Atoms in Main Residue(s) ....... 3
RESPONSE:Due to the disorder of phenyl ring.Therefore we could not
refine them(C33, C34 and C35) anisotropically.
;
_vrf_PLAT097_Complex_1           
;
PROBLEM:Large Reported Max. (Positive) Residual Density 1.94 eA-3
RESPONSE:Assigning this residual density does not make any sense and also
create problem in hydrogen addition process.
;
_vrf_PLAT601_Complex_1           
;
PROBLEM:Structure Contains Solvent Accessible VOIDS of . 31 A**3
RESPONSE: This might be due to the presence of non assignable electron density.
Moreover, the volume of the voids indicate it does not correspond to any
crystallizing solvent molecule.
;
# end Validation Reply Form

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 879916'
#TrackingRef '- Revised cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H100 Cl6 N16 O3 S8'
_chemical_formula_weight         1682.84

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '

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

_cell_length_a                   13.7854(14)
_cell_length_b                   25.836(3)
_cell_length_c                   48.851(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.818(6)
_cell_angle_gamma                90.00
_cell_volume                     17309(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5607
_cell_measurement_theta_min      0.84
_cell_measurement_theta_max      28.13

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7088
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   SADABAS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39255
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_theta_min         0.84
_diffrn_reflns_theta_max         28.13
_reflns_number_total             21045
_reflns_number_gt                20954
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.It should be noted that the
Principal mean square atomic displacements U values for Cl3, Cl5 and the
carbon atoms of corresponding phenyl rings indicates that there is a disorder.
However we could not able to model them as disordered. As a result the chloride
atoms and phenyl rings were left as non-disordered.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1719P)^2^+22.9775P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16497
_refine_ls_number_parameters     846
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1951
_refine_ls_R_factor_gt           0.0945
_refine_ls_wR_factor_ref         0.3113
_refine_ls_wR_factor_gt          0.2616
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.005

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
S7 S 0.9332(2) 0.23520(12) 0.13143(6) 0.0653(9) Uani 1 1 d . . .
S5 S 0.5248(2) 0.25376(14) 0.07231(7) 0.1008(12) Uani 1 1 d . . .
S8 S 0.9757(2) 0.23165(14) 0.17074(7) 0.0983(12) Uani 1 1 d . . .
S2 S 1.0672(2) 0.03598(13) 0.07957(6) 0.0942(11) Uani 1 1 d . . .
S4 S 0.7856(3) 0.42440(14) 0.20076(7) 0.1063(13) Uani 1 1 d . . .
S6 S 0.9754(2) 0.40769(15) 0.04554(7) 0.1092(13) Uani 1 1 d . . .
S3 S 0.7979(3) 0.04718(15) 0.20279(8) 0.1210(14) Uani 1 1 d . . .
N1 N 1.1099(8) 0.0773(4) 0.1733(2) 0.077(3) Uani 1 1 d . . .
C2 C 1.2442(9) 0.1213(6) 0.1529(4) 0.138(7) Uani 1 1 d . . .
H2A H 1.3148 0.1231 0.1550 0.165 Uiso 1 1 calc R . .
H2B H 1.2246 0.1019 0.1362 0.165 Uiso 1 1 calc R . .
C1 C 1.2107(13) 0.0922(6) 0.1773(3) 0.119(5) Uani 1 1 d . . .
H1A H 1.2505 0.0615 0.1807 0.143 Uiso 1 1 calc R . .
H1B H 1.2208 0.1140 0.1936 0.143 Uiso 1 1 calc R . .
C3 C 1.2544(8) 0.2161(6) 0.1578(3) 0.088(4) Uani 1 1 d . . .
C5 C 1.3166(12) 0.3320(6) 0.1555(2) 0.082(4) Uani 1 1 d . . .
H5 H 1.3689 0.3100 0.1535 0.098 Uiso 1 1 calc R . .
C4 C 1.2251(12) 0.3124(6) 0.1548(2) 0.074(3) Uani 1 1 d . . .
C8 C 1.1636(16) 0.3996(8) 0.1594(3) 0.110(5) Uani 1 1 d . . .
H8 H 1.1122 0.4226 0.1604 0.132 Uiso 1 1 calc R . .
C6 C 1.3323(11) 0.3839(8) 0.1592(2) 0.090(4) Uani 1 1 d . . .
C7 C 1.2591(19) 0.4177(6) 0.1611(3) 0.108(5) Uani 1 1 d . . .
H7 H 1.2721 0.4528 0.1635 0.130 Uiso 1 1 calc R . .
C9 C 1.1460(10) 0.3475(7) 0.1562(2) 0.085(4) Uani 1 1 d . . .
H9 H 1.0824 0.3351 0.1549 0.102 Uiso 1 1 calc R . .
C13 C 0.9732(8) 0.1414(8) 0.0525(4) 0.087(4) Uani 1 1 d D . .
C11 C 0.9967(8) 0.0362(4) 0.1367(2) 0.070(3) Uani 1 1 d . . .
H11A H 0.9899 0.0054 0.1253 0.083 Uiso 1 1 calc R . .
H11B H 0.9475 0.0347 0.1495 0.083 Uiso 1 1 calc R . .
C14 C 0.9705(9) 0.1082(6) 0.0308(4) 0.099(4) Uani 1 1 d D . .
H14 H 0.9687 0.0727 0.0339 0.119 Uiso 1 1 calc R . .
C10 C 1.0975(8) 0.0359(4) 0.1529(2) 0.072(3) Uani 1 1 d . . .
H10A H 1.1075 0.0028 0.1622 0.086 Uiso 1 1 calc R . .
H10B H 1.1468 0.0394 0.1402 0.086 Uiso 1 1 calc R . .
C12 C 1.0029(8) 0.0831(5) 0.0930(3) 0.071(3) Uani 1 1 d . . .
C18 C 0.9764(10) 0.1942(8) 0.0473(4) 0.117(5) Uani 1 1 d D . .
H18 H 0.9804 0.2177 0.0618 0.141 Uiso 1 1 calc R . .
C15 C 0.9703(11) 0.1262(11) 0.0047(4) 0.130(6) Uani 1 1 d D . .
C16 C 0.9727(13) 0.1780(11) -0.0009(4) 0.148(8) Uani 1 1 d D . .
H16 H 0.9737 0.1903 -0.0188 0.178 Uiso 1 1 calc R . .
C17 C 0.9736(12) 0.2113(8) 0.0211(6) 0.153(7) Uani 1 1 d D . .
H17 H 0.9722 0.2467 0.0178 0.183 Uiso 1 1 calc R . .
N4 N 0.9789(6) 0.0812(4) 0.1193(2) 0.069(3) Uani 1 1 d . . .
H4N H 0.9519 0.1078 0.1259 0.083 Uiso 1 1 calc R . .
N5 N 0.9727(6) 0.1272(4) 0.0800(2) 0.080(3) Uani 1 1 d . . .
H5N H 0.9494 0.1502 0.0903 0.096 Uiso 1 1 calc R . .
N3 N 1.2029(7) 0.2602(5) 0.15051(19) 0.084(3) Uani 1 1 d . . .
H3N H 1.1467 0.2547 0.1417 0.101 Uiso 1 1 calc R . .
N2 N 1.2053(7) 0.1734(5) 0.1497(2) 0.119(4) Uani 1 1 d . . .
H2N H 1.1467 0.1770 0.1421 0.143 Uiso 1 1 calc R . .
S1 S 1.3637(3) 0.21687(14) 0.17480(10) 0.1294(16) Uani 1 1 d . . .
C20 C 1.0028(19) 0.0929(13) 0.2109(4) 0.216(12) Uani 1 1 d . . .
H20A H 0.9709 0.0744 0.2247 0.259 Uiso 1 1 calc R . .
H20B H 1.0405 0.1206 0.2202 0.259 Uiso 1 1 calc R . .
C19 C 1.0687(16) 0.0584(6) 0.1999(3) 0.155(8) Uani 1 1 d . . .
H19A H 1.0357 0.0256 0.1960 0.186 Uiso 1 1 calc R . .
H19B H 1.1228 0.0521 0.2137 0.186 Uiso 1 1 calc R . .
C21 C 0.8403(15) 0.0990(7) 0.1872(4) 0.107(5) Uani 1 1 d . . .
C22 C 0.6960(17) 0.1238(10) 0.1549(4) 0.119(6) Uani 1 1 d D . .
C24 C 0.571(2) 0.0746(10) 0.1339(5) 0.215(12) Uani 1 1 d D . .
C27 C 0.6417(19) 0.1668(7) 0.1503(4) 0.179(10) Uani 1 1 d D . .
H27 H 0.6675 0.1983 0.1567 0.215 Uiso 1 1 calc R . .
C23 C 0.6634(16) 0.0757(9) 0.1467(5) 0.164(8) Uani 1 1 d D . .
H23 H 0.7014 0.0460 0.1496 0.197 Uiso 1 1 calc R . .
N8 N 0.7174(7) 0.3913(4) 0.1052(2) 0.065(2) Uani 1 1 d . . .
C28 C 0.7348(10) 0.4285(4) 0.1273(3) 0.084(4) Uani 1 1 d . . .
H28A H 0.6898 0.4219 0.1409 0.101 Uiso 1 1 calc R . .
H28B H 0.7216 0.4630 0.1200 0.101 Uiso 1 1 calc R . .
C29 C 0.8363(10) 0.4268(5) 0.1410(3) 0.086(4) Uani 1 1 d . . .
H29A H 0.8815 0.4284 0.1270 0.104 Uiso 1 1 calc R . .
H29B H 0.8474 0.4572 0.1526 0.104 Uiso 1 1 calc R . .
C30 C 0.8334(8) 0.3772(5) 0.1837(3) 0.078(3) Uani 1 1 d . . .
C33 C 0.8058(10) 0.2370(6) 0.2480(4) 0.112(5) Uani 1 1 d D . .
C34 C 0.8271(13) 0.2661(11) 0.2717(3) 0.152(8) Uani 1 1 d D . .
H34 H 0.8191 0.2520 0.2888 0.183 Uiso 1 1 calc R . .
C31 C 0.8413(9) 0.3085(8) 0.2207(3) 0.086(4) Uani 1 1 d D . .
C32 C 0.8143(9) 0.2586(7) 0.2228(3) 0.092(4) Uani 1 1 d D . .
H32 H 0.8013 0.2387 0.2070 0.110 Uiso 1 1 calc R . .
C36 C 0.8669(11) 0.3371(6) 0.2441(4) 0.138(6) Uani 1 1 d D . .
H36 H 0.8889 0.3709 0.2426 0.166 Uiso 1 1 calc R . .
C35 C 0.8602(15) 0.3162(10) 0.2695(4) 0.176(9) Uani 1 1 d D . .
H35 H 0.8779 0.3356 0.2853 0.211 Uiso 1 1 calc R . .
N9 N 0.8569(6) 0.3810(4) 0.1575(2) 0.072(3) Uani 1 1 d . . .
H9N H 0.8850 0.3552 0.1505 0.087 Uiso 1 1 calc R . .
N10 N 0.8552(7) 0.3294(5) 0.1945(2) 0.091(3) Uani 1 1 d . . .
H10N H 0.8815 0.3086 0.1836 0.109 Uiso 1 1 calc R . .
C46 C 0.7475(8) 0.4121(4) 0.0802(2) 0.076(3) Uani 1 1 d . . .
H46A H 0.8008 0.4363 0.0844 0.091 Uiso 1 1 calc R . .
H46B H 0.6937 0.4306 0.0703 0.091 Uiso 1 1 calc R . .
C47 C 0.7805(9) 0.3681(5) 0.0622(2) 0.076(3) Uani 1 1 d . . .
H47A H 0.7306 0.3415 0.0604 0.091 Uiso 1 1 calc R . .
H47B H 0.7880 0.3813 0.0440 0.091 Uiso 1 1 calc R . .
N13 N 0.8687(8) 0.3461(3) 0.07329(17) 0.070(3) Uani 1 1 d . . .
H13N H 0.8650 0.3201 0.0841 0.084 Uiso 1 1 calc R . .
N14 N 1.0306(9) 0.3362(4) 0.08336(19) 0.087(3) Uani 1 1 d . . .
H14N H 1.0128 0.3150 0.0955 0.105 Uiso 1 1 calc R . .
C48 C 0.9585(11) 0.3616(5) 0.0686(2) 0.074(3) Uani 1 1 d . . .
C50 C 1.1750(15) 0.3863(8) 0.0840(2) 0.121(6) Uani 1 1 d D . .
H50 H 1.1390 0.4161 0.0866 0.145 Uiso 1 1 calc R . .
C49 C 1.1303(14) 0.3399(9) 0.0816(2) 0.096(4) Uani 1 1 d D . .
C51 C 1.2720(18) 0.3895(9) 0.0827(4) 0.146(8) Uani 1 1 d D . .
C54 C 1.1863(13) 0.2958(8) 0.0804(3) 0.132(6) Uani 1 1 d D . .
H54 H 1.1564 0.2635 0.0797 0.158 Uiso 1 1 calc R . .
O1 O 0.8743(4) 0.1894(3) 0.12254(13) 0.070(2) Uani 1 1 d . . .
O2 O 1.0195(5) 0.2368(3) 0.11570(14) 0.078(2) Uani 1 1 d . . .
O3 O 0.8759(5) 0.2827(3) 0.12596(14) 0.079(2) Uani 1 1 d . . .
Cl1 Cl 1.4512(3) 0.40932(14) 0.16114(8) 0.1389(15) Uani 1 1 d . . .
C38 C 0.6037(9) 0.3252(6) 0.1203(2) 0.091(4) Uani 1 1 d . . .
H38A H 0.6231 0.3334 0.1395 0.109 Uiso 1 1 calc R . .
H38B H 0.5354 0.3153 0.1186 0.109 Uiso 1 1 calc R . .
C37 C 0.6176(9) 0.3737(4) 0.1021(2) 0.076(3) Uani 1 1 d . . .
H37A H 0.5988 0.3652 0.0830 0.092 Uiso 1 1 calc R . .
H37B H 0.5754 0.4013 0.1073 0.092 Uiso 1 1 calc R . .
N11 N 0.6618(6) 0.2825(4) 0.1118(2) 0.073(3) Uani 1 1 d . . .
H11N H 0.7165 0.2764 0.1214 0.087 Uiso 1 1 calc R . .
N12 N 0.7031(7) 0.2178(5) 0.0849(2) 0.085(3) Uani 1 1 d . . .
H12N H 0.7553 0.2166 0.0962 0.102 Uiso 1 1 calc R . .
C39 C 0.6367(8) 0.2521(6) 0.0904(3) 0.069(3) Uani 1 1 d . . .
C40 C 0.6973(8) 0.1828(8) 0.0625(4) 0.082(4) Uani 1 1 d . . .
N6 N 0.9330(14) 0.1145(5) 0.1931(3) 0.128(4) Uani 1 1 d . . .
H6N H 0.9501 0.1415 0.1844 0.154 Uiso 1 1 calc R . .
N7 N 0.7920(16) 0.1281(5) 0.1676(4) 0.132(5) Uani 1 1 d . . .
H7N H 0.8251 0.1533 0.1618 0.159 Uiso 1 1 calc R . .
C41 C 0.6965(12) 0.1329(10) 0.0675(3) 0.134(6) Uani 1 1 d . . .
H41 H 0.6967 0.1207 0.0854 0.161 Uiso 1 1 calc R . .
C42 C 0.6953(16) 0.0992(6) 0.0458(5) 0.172(8) Uani 1 1 d . . .
Cl2 Cl 0.9692(4) 0.0829(3) -0.02257(8) 0.208(2) Uani 1 1 d . . .
Cl6 Cl 1.3418(4) 0.4444(2) 0.08479(13) 0.216(3) Uani 1 1 d . . .
Cl4 Cl 0.7696(4) 0.17140(19) 0.24831(9) 0.1700(19) Uani 1 1 d . . .
C45 C 0.6930(10) 0.2003(6) 0.0362(4) 0.112(5) Uani 1 1 d . . .
H45 H 0.6936 0.2356 0.0326 0.134 Uiso 1 1 calc R . .
C44 C 0.6877(11) 0.1659(10) 0.0153(4) 0.127(5) Uani 1 1 d . . .
H44 H 0.6792 0.1784 -0.0026 0.153 Uiso 1 1 calc R . .
C43 C 0.6943(12) 0.1151(10) 0.0191(4) 0.138(6) Uani 1 1 d . . .
H43 H 0.6979 0.0920 0.0047 0.166 Uiso 1 1 calc R . .
C53 C 1.2855(15) 0.2992(9) 0.0800(4) 0.178(8) Uani 1 1 d D . .
H53 H 1.3222 0.2690 0.0795 0.214 Uiso 1 1 calc R . .
C52 C 1.3316(15) 0.3466(11) 0.0805(4) 0.162(9) Uani 1 1 d D . .
H52 H 1.3984 0.3497 0.0795 0.195 Uiso 1 1 calc R . .
C25 C 0.5199(16) 0.1173(14) 0.1309(5) 0.214(15) Uani 1 1 d D . .
H25 H 0.4549 0.1133 0.1242 0.257 Uiso 1 1 calc R . .
C26 C 0.549(2) 0.1662(11) 0.1364(6) 0.24(2) Uani 1 1 d D . .
H26 H 0.5122 0.1955 0.1315 0.293 Uiso 1 1 calc R . .
Cl3 Cl 0.5229(6) 0.0156(4) 0.1232(3) 0.437(9) Uani 1 1 d . . .
Cl5 Cl 0.7006(14) 0.0347(2) 0.05339(15) 0.595(14) Uani 1 1 d . . .
N15 N 0.3155(10) 0.1053(5) 0.0264(3) 0.143(4) Uiso 1 1 d . . .
N17 N 0.5000 0.3485(8) 0.2500 0.146(6) Uiso 1 2 d S . .
C64 C 0.5605(10) -0.0226(6) 0.2185(3) 0.142(5) Uiso 1 1 d . . .
H64A H 0.5065 -0.0443 0.2219 0.212 Uiso 1 1 calc R . .
H64B H 0.6158 -0.0438 0.2157 0.212 Uiso 1 1 calc R . .
H64C H 0.5431 -0.0021 0.2023 0.212 Uiso 1 1 calc R . .
C61 C 0.3846(16) 0.1507(8) 0.0171(4) 0.218(9) Uiso 1 1 d . . .
H61A H 0.4183 0.1680 0.0329 0.262 Uiso 1 1 calc R . .
H61B H 0.4322 0.1374 0.0056 0.262 Uiso 1 1 calc R . .
C57 C 0.2461(18) 0.1259(10) 0.0447(5) 0.251(10) Uiso 1 1 d . . .
H57A H 0.2030 0.1494 0.0338 0.301 Uiso 1 1 calc R . .
H57B H 0.2063 0.0971 0.0497 0.301 Uiso 1 1 calc R . .
C58 C 0.278(2) 0.1524(10) 0.0697(6) 0.291(12) Uiso 1 1 d . . .
H58A H 0.3386 0.1376 0.0776 0.436 Uiso 1 1 calc R . .
H58B H 0.2300 0.1491 0.0824 0.436 Uiso 1 1 calc R . .
H58C H 0.2880 0.1884 0.0658 0.436 Uiso 1 1 calc R . .
C55 C 0.381(2) 0.0720(12) 0.0465(6) 0.301(14) Uiso 1 1 d . . .
H55A H 0.4187 0.0927 0.0604 0.361 Uiso 1 1 calc R . .
H55B H 0.3450 0.0456 0.0552 0.361 Uiso 1 1 calc R . .
C59 C 0.269(2) 0.0794(14) -0.0011(7) 0.341(17) Uiso 1 1 d . . .
H59A H 0.2166 0.1003 -0.0101 0.409 Uiso 1 1 calc R . .
H59B H 0.3174 0.0729 -0.0138 0.409 Uiso 1 1 calc R . .
C62 C 0.314(2) 0.1862(13) 0.0014(7) 0.350(16) Uiso 1 1 d . . .
H62A H 0.2500 0.1710 -0.0001 0.525 Uiso 1 1 calc R . .
H62B H 0.3336 0.1916 -0.0167 0.525 Uiso 1 1 calc R . .
H62C H 0.3126 0.2187 0.0108 0.525 Uiso 1 1 calc R . .
C69 C 0.5775(17) 0.3821(9) 0.2432(5) 0.232(9) Uiso 1 1 d . . .
H69A H 0.5517 0.4029 0.2276 0.278 Uiso 1 1 calc R . .
H69B H 0.6278 0.3602 0.2368 0.278 Uiso 1 1 calc R . .
C67 C 0.4668(19) 0.3225(10) 0.2253(6) 0.264(11) Uiso 1 1 d . . .
H67A H 0.4377 0.3473 0.2121 0.317 Uiso 1 1 calc R . .
H67B H 0.4170 0.2976 0.2290 0.317 Uiso 1 1 calc R . .
C70 C 0.626(2) 0.4177(11) 0.2637(6) 0.292(13) Uiso 1 1 d . . .
H70A H 0.5913 0.4500 0.2630 0.439 Uiso 1 1 calc R . .
H70B H 0.6917 0.4235 0.2597 0.439 Uiso 1 1 calc R . .
H70C H 0.6258 0.4028 0.2817 0.439 Uiso 1 1 calc R . .
C68 C 0.556(2) 0.2924(12) 0.2123(6) 0.329(15) Uiso 1 1 d . . .
H68A H 0.6041 0.2822 0.2269 0.493 Uiso 1 1 calc R . .
H68B H 0.5850 0.3152 0.1999 0.493 Uiso 1 1 calc R . .
H68C H 0.5308 0.2623 0.2025 0.493 Uiso 1 1 calc R . .
C60 C 0.231(3) 0.0288(16) 0.0105(8) 0.40(2) Uiso 1 1 d . . .
H60A H 0.2714 0.0191 0.0268 0.604 Uiso 1 1 calc R . .
H60B H 0.2318 0.0018 -0.0030 0.604 Uiso 1 1 calc R . .
H60C H 0.1650 0.0338 0.0149 0.604 Uiso 1 1 calc R . .
C56 C 0.443(3) 0.0501(16) 0.0261(9) 0.44(2) Uiso 1 1 d . . .
H56A H 0.5101 0.0573 0.0318 0.659 Uiso 1 1 calc R . .
H56B H 0.4249 0.0654 0.0085 0.659 Uiso 1 1 calc R . .
H56C H 0.4331 0.0133 0.0250 0.659 Uiso 1 1 calc R . .
N16 N 0.5000 0.0456(5) 0.2500 0.085(4) Uiso 1 2 d S . .
C65 C 0.4600(10) 0.0788(5) 0.2260(3) 0.118(5) Uiso 1 1 d . . .
H65A H 0.4345 0.0561 0.2112 0.142 Uiso 1 1 calc R . .
H65B H 0.4057 0.0987 0.2316 0.142 Uiso 1 1 calc R . .
C66 C 0.5282(11) 0.1144(6) 0.2152(3) 0.154(6) Uiso 1 1 d . . .
H66A H 0.5595 0.1348 0.2300 0.231 Uiso 1 1 calc R . .
H66B H 0.4937 0.1368 0.2019 0.231 Uiso 1 1 calc R . .
H66C H 0.5765 0.0952 0.2066 0.231 Uiso 1 1 calc R . .
C63 C 0.5848(9) 0.0116(5) 0.2421(3) 0.111(4) Uiso 1 1 d . . .
H63A H 0.6380 0.0340 0.2381 0.134 Uiso 1 1 calc R . .
H63B H 0.6079 -0.0095 0.2579 0.134 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S7 0.061(2) 0.059(2) 0.075(2) 0.0018(18) 0.0045(18) 0.006(2)
S5 0.070(2) 0.135(3) 0.094(3) 0.001(2) -0.006(2) 0.007(2)
S8 0.095(3) 0.119(3) 0.081(2) 0.005(2) 0.0108(19) 0.005(2)
S2 0.126(3) 0.085(3) 0.074(2) -0.0036(19) 0.0244(19) 0.025(2)
S4 0.146(3) 0.098(3) 0.076(2) -0.026(2) 0.014(2) 0.015(2)
S6 0.096(3) 0.141(3) 0.088(3) 0.045(2) -0.001(2) -0.024(2)
S3 0.124(3) 0.100(3) 0.149(3) 0.032(3) 0.063(3) 0.011(2)
N1 0.109(9) 0.057(7) 0.063(7) -0.017(6) -0.004(6) 0.016(6)
C2 0.061(10) 0.072(13) 0.29(2) -0.032(13) 0.056(12) -0.015(8)
C1 0.095(13) 0.085(12) 0.166(16) -0.047(11) -0.043(11) 0.026(10)
C3 0.061(10) 0.057(10) 0.145(12) 0.004(9) 0.015(8) 0.017(9)
C5 0.108(14) 0.059(12) 0.079(9) -0.008(7) 0.007(8) -0.002(9)
C4 0.067(11) 0.070(12) 0.084(9) 0.009(7) -0.001(7) 0.000(11)
C8 0.152(19) 0.078(15) 0.098(11) -0.005(9) 0.005(10) 0.017(12)
C6 0.118(13) 0.079(12) 0.079(9) 0.003(9) 0.036(8) -0.002(12)
C7 0.167(17) 0.049(11) 0.109(11) 0.020(8) 0.019(12) 0.012(14)
C9 0.086(11) 0.089(12) 0.078(9) -0.001(8) 0.003(7) 0.009(11)
C13 0.096(10) 0.092(15) 0.073(14) 0.015(13) 0.005(8) 0.001(8)
C11 0.082(10) 0.066(9) 0.064(8) -0.002(7) 0.025(7) -0.009(7)
C14 0.112(11) 0.120(13) 0.063(12) 0.009(13) -0.004(8) 0.013(8)
C10 0.088(10) 0.044(8) 0.084(9) 0.009(7) 0.015(7) 0.007(6)
C12 0.077(8) 0.059(9) 0.078(10) 0.001(8) 0.006(8) -0.009(7)
C18 0.158(14) 0.106(16) 0.086(14) 0.039(11) -0.003(9) 0.002(10)
C15 0.135(13) 0.22(2) 0.034(13) -0.002(12) 0.001(8) 0.019(14)
C16 0.133(14) 0.22(3) 0.093(17) 0.069(19) 0.005(12) 0.022(16)
C17 0.145(15) 0.156(19) 0.16(2) 0.06(2) 0.018(15) 0.036(13)
N4 0.082(7) 0.069(8) 0.057(7) 0.005(6) 0.013(5) 0.014(5)
N5 0.122(8) 0.062(8) 0.055(8) 0.014(6) 0.001(6) 0.021(6)
N3 0.075(8) 0.067(9) 0.107(8) -0.006(7) -0.010(6) -0.005(8)
N2 0.063(7) 0.066(9) 0.223(13) -0.046(8) -0.007(7) -0.011(7)
S1 0.077(3) 0.081(3) 0.221(5) 0.004(3) -0.029(3) 0.010(2)
C20 0.17(2) 0.37(4) 0.109(18) 0.01(2) 0.017(16) -0.04(2)
C19 0.31(2) 0.111(13) 0.049(10) 0.017(9) 0.025(12) 0.103(14)
C21 0.072(13) 0.126(16) 0.132(15) -0.029(12) 0.054(11) -0.013(12)
C22 0.086(14) 0.123(18) 0.158(15) 0.078(14) 0.058(12) 0.018(16)
C24 0.097(18) 0.18(2) 0.37(3) 0.17(2) 0.014(19) 0.006(17)
C27 0.22(2) 0.163(18) 0.178(18) 0.112(14) 0.124(17) 0.153(19)
C23 0.083(16) 0.119(19) 0.29(2) 0.110(16) 0.021(14) 0.000(13)
N8 0.068(7) 0.064(7) 0.062(7) -0.005(6) -0.005(6) 0.005(5)
C28 0.110(12) 0.052(9) 0.089(10) 0.004(8) 0.003(9) 0.013(7)
C29 0.133(13) 0.063(10) 0.064(8) -0.015(8) 0.016(8) -0.008(8)
C30 0.087(9) 0.065(10) 0.079(11) -0.009(9) -0.009(8) 0.001(7)
C33 0.122(12) 0.111(13) 0.102(13) 0.042(13) 0.007(10) -0.021(9)
C34 0.137(15) 0.27(3) 0.047(12) 0.019(16) -0.016(10) -0.003(16)
C31 0.097(10) 0.118(15) 0.042(11) 0.002(11) -0.002(8) 0.002(9)
C32 0.106(11) 0.085(13) 0.085(14) 0.017(10) 0.010(8) -0.001(9)
C36 0.179(16) 0.170(17) 0.062(11) 0.022(14) -0.006(11) -0.027(12)
C35 0.21(2) 0.21(2) 0.10(2) -0.009(17) 0.011(14) -0.062(18)
N9 0.085(7) 0.065(8) 0.068(8) -0.001(6) 0.017(6) -0.001(5)
N10 0.113(8) 0.095(10) 0.065(9) -0.008(7) 0.017(6) 0.019(7)
C46 0.093(9) 0.076(9) 0.059(8) 0.018(8) 0.006(7) 0.013(7)
C47 0.077(10) 0.098(10) 0.053(8) 0.016(8) 0.011(7) 0.006(8)
N13 0.060(7) 0.078(7) 0.071(7) 0.012(5) 0.004(6) 0.006(6)
N14 0.049(8) 0.135(9) 0.078(7) 0.016(6) 0.011(6) 0.009(7)
C48 0.052(9) 0.104(11) 0.063(8) -0.009(7) -0.016(8) -0.003(8)
C50 0.064(13) 0.21(2) 0.086(10) 0.031(11) -0.015(8) -0.046(13)
C49 0.074(14) 0.137(15) 0.076(9) 0.024(9) 0.006(8) -0.013(15)
C51 0.14(2) 0.18(2) 0.109(13) 0.019(13) -0.025(14) -0.046(18)
C54 0.071(14) 0.155(17) 0.169(15) -0.016(12) 0.011(10) 0.039(12)
O1 0.062(5) 0.062(5) 0.086(5) 0.003(4) 0.000(4) 0.005(4)
O2 0.073(5) 0.085(6) 0.074(5) -0.002(4) 0.003(4) 0.007(4)
O3 0.079(5) 0.064(5) 0.091(5) 0.005(4) 0.000(4) 0.014(4)
Cl1 0.164(4) 0.104(3) 0.156(4) -0.006(3) 0.051(3) -0.057(3)
C38 0.091(9) 0.109(11) 0.073(9) -0.003(9) 0.018(7) 0.009(9)
C37 0.093(11) 0.069(9) 0.069(8) 0.004(7) 0.012(7) 0.028(8)
N11 0.072(7) 0.077(7) 0.066(7) 0.003(6) -0.007(6) 0.010(6)
N12 0.062(7) 0.108(9) 0.081(8) -0.009(8) -0.015(6) 0.029(7)
C39 0.056(9) 0.097(11) 0.052(8) 0.003(8) -0.003(7) 0.002(8)
C40 0.090(9) 0.079(14) 0.077(15) -0.011(12) 0.001(8) 0.006(8)
N6 0.122(13) 0.165(13) 0.105(11) 0.007(9) 0.049(10) 0.004(11)
N7 0.141(17) 0.082(10) 0.183(14) 0.041(10) 0.066(12) 0.013(10)
C41 0.221(18) 0.100(16) 0.077(13) -0.007(14) -0.012(10) 0.007(12)
C42 0.34(3) 0.067(13) 0.097(15) -0.002(13) -0.021(15) 0.007(12)
Cl2 0.226(5) 0.319(7) 0.072(3) -0.013(4) -0.016(3) 0.034(5)
Cl6 0.147(4) 0.238(6) 0.250(6) 0.047(5) -0.038(4) -0.084(4)
Cl4 0.205(5) 0.153(4) 0.152(4) 0.064(3) 0.022(3) -0.013(3)
C45 0.174(15) 0.094(13) 0.069(12) -0.002(13) 0.024(10) 0.017(10)
C44 0.173(15) 0.125(16) 0.084(14) 0.002(15) 0.011(10) 0.030(13)
C43 0.200(17) 0.133(19) 0.075(15) -0.020(13) -0.023(10) 0.059(13)
C53 0.060(14) 0.24(3) 0.24(2) -0.010(18) 0.048(13) 0.027(14)
C52 0.082(15) 0.27(3) 0.138(14) 0.012(18) 0.004(12) -0.09(2)
C25 0.104(15) 0.30(4) 0.25(2) 0.19(3) 0.073(14) 0.08(2)
C26 0.27(4) 0.26(3) 0.24(3) 0.18(3) 0.17(3) 0.19(3)
Cl3 0.249(8) 0.320(10) 0.68(2) 0.259(12) -0.230(11) -0.177(8)
Cl5 1.51(5) 0.103(5) 0.163(6) 0.009(4) 0.046(12) 0.100(11)

_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
S7 O3 1.469(7) . ?
S7 O1 1.476(7) . ?
S7 O2 1.481(7) . ?
S7 S8 1.952(4) . ?
S5 C39 1.699(12) . ?
S2 C12 1.679(12) . ?
S4 C30 1.650(13) . ?
S6 C48 1.670(13) . ?
S3 C21 1.674(18) . ?
N1 C1 1.437(15) . ?
N1 C10 1.458(12) . ?
N1 C19 1.549(18) . ?
C2 N2 1.452(15) . ?
C2 C1 1.522(19) . ?
C3 N2 1.333(13) . ?
C3 N3 1.371(13) . ?
C3 S1 1.644(13) . ?
C5 C4 1.356(15) . ?
C5 C6 1.369(16) . ?
C4 N3 1.395(14) . ?
C4 C9 1.424(15) . ?
C8 C9 1.375(16) . ?
C8 C7 1.390(17) . ?
C6 C7 1.344(17) . ?
C6 Cl1 1.759(14) . ?
C13 C14 1.364(13) . ?
C13 C18 1.389(17) . ?
C13 N5 1.393(15) . ?
C11 N4 1.444(12) . ?
C11 C10 1.529(13) . ?
C14 C15 1.356(19) . ?
C12 N5 1.351(13) . ?
C12 N4 1.360(13) . ?
C18 C17 1.351(15) . ?
C15 C16 1.367(15) . ?
C15 Cl2 1.739(17) . ?
C16 C17 1.375(15) . ?
C20 N6 1.35(2) . ?
C20 C19 1.42(3) . ?
C21 N6 1.342(17) . ?
C21 N7 1.341(18) . ?
C22 C27 1.345(15) . ?
C22 C23 1.37(2) . ?
C22 N7 1.408(19) . ?
C24 C25 1.308(17) . ?
C24 C23 1.363(16) . ?
C24 Cl3 1.72(2) . ?
C27 C26 1.384(19) . ?
N8 C46 1.437(12) . ?
N8 C37 1.442(12) . ?
N8 C28 1.446(12) . ?
C28 C29 1.489(14) . ?
C29 N9 1.446(13) . ?
C30 N9 1.356(14) . ?
C30 N10 1.364(13) . ?
C33 C32 1.366(13) . ?
C33 C34 1.39(2) . ?
C33 Cl4 1.767(15) . ?
C34 C35 1.381(15) . ?
C31 C32 1.348(12) . ?
C31 C36 1.378(14) . ?
C31 N10 1.422(15) . ?
C36 C35 1.365(15) . ?
C46 C47 1.533(13) . ?
C47 N13 1.399(12) . ?
N13 C48 1.343(13) . ?
N14 C48 1.339(13) . ?
N14 C49 1.389(16) . ?
C50 C51 1.348(13) . ?
C50 C49 1.349(14) . ?
C49 C54 1.380(18) . ?
C51 C52 1.389(16) . ?
C51 Cl6 1.71(2) . ?
C54 C53 1.372(15) . ?
C38 N11 1.448(13) . ?
C38 C37 1.559(14) . ?
N11 C39 1.326(13) . ?
N12 C39 1.320(13) . ?
N12 C40 1.419(15) . ?
C40 C41 1.312(17) . ?
C40 C45 1.355(17) . ?
C41 C42 1.37(2) . ?
C42 C43 1.36(2) . ?
C42 Cl5 1.708(16) . ?
C45 C44 1.349(18) . ?
C44 C43 1.328(18) . ?
C53 C52 1.379(15) . ?
C25 C26 1.34(3) . ?
N15 C57 1.47(2) . ?
N15 C55 1.53(3) . ?
N15 C59 1.58(3) . ?
N15 C61 1.61(2) . ?
N17 C67 1.41(2) 2_655 ?
N17 C67 1.41(2) . ?
N17 C69 1.44(2) 2_655 ?
N17 C69 1.44(2) . ?
C64 C63 1.465(15) . ?
C61 C62 1.49(3) . ?
C57 C58 1.43(3) . ?
C55 C56 1.48(4) . ?
C59 C60 1.54(4) . ?
C69 C70 1.47(3) . ?
C67 C68 1.63(3) . ?
N16 C65 1.511(13) 2_655 ?
N16 C65 1.511(13) . ?
N16 C63 1.542(13) 2_655 ?
N16 C63 1.542(13) . ?
C65 C66 1.452(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S7 O1 110.2(4) . . ?
O3 S7 O2 109.1(4) . . ?
O1 S7 O2 108.5(4) . . ?
O3 S7 S8 108.7(3) . . ?
O1 S7 S8 110.7(3) . . ?
O2 S7 S8 109.6(3) . . ?
C1 N1 C10 109.7(9) . . ?
C1 N1 C19 113.6(13) . . ?
C10 N1 C19 108.2(10) . . ?
N2 C2 C1 113.8(12) . . ?
N1 C1 C2 112.9(12) . . ?
N2 C3 N3 112.1(11) . . ?
N2 C3 S1 124.9(10) . . ?
N3 C3 S1 123.0(11) . . ?
C4 C5 C6 120.2(13) . . ?
C5 C4 N3 123.6(14) . . ?
C5 C4 C9 118.5(13) . . ?
N3 C4 C9 117.7(14) . . ?
C9 C8 C7 119.4(15) . . ?
C7 C6 C5 122.4(14) . . ?
C7 C6 Cl1 117.2(17) . . ?
C5 C6 Cl1 120.4(15) . . ?
C6 C7 C8 119.5(15) . . ?
C8 C9 C4 120.1(13) . . ?
C14 C13 C18 118.3(14) . . ?
C14 C13 N5 125.7(16) . . ?
C18 C13 N5 116.0(17) . . ?
N4 C11 C10 113.7(8) . . ?
C15 C14 C13 120.9(15) . . ?
N1 C10 C11 112.7(9) . . ?
N5 C12 N4 112.5(10) . . ?
N5 C12 S2 125.3(10) . . ?
N4 C12 S2 122.1(10) . . ?
C17 C18 C13 119.7(16) . . ?
C14 C15 C16 121.7(17) . . ?
C14 C15 Cl2 120(2) . . ?
C16 C15 Cl2 118(2) . . ?
C15 C16 C17 117.0(19) . . ?
C18 C17 C16 122(2) . . ?
C12 N4 C11 122.8(9) . . ?
C12 N5 C13 130.1(12) . . ?
C3 N3 C4 131.7(11) . . ?
C3 N2 C2 124.4(11) . . ?
N6 C20 C19 117.2(19) . . ?
C20 C19 N1 115.1(14) . . ?
N6 C21 N7 112.2(18) . . ?
N6 C21 S3 120.7(18) . . ?
N7 C21 S3 127.0(14) . . ?
C27 C22 C23 123(2) . . ?
C27 C22 N7 119(3) . . ?
C23 C22 N7 117.7(18) . . ?
C25 C24 C23 120(2) . . ?
C25 C24 Cl3 122(2) . . ?
C23 C24 Cl3 118(2) . . ?
C22 C27 C26 123(2) . . ?
C24 C23 C22 115(2) . . ?
C46 N8 C37 112.5(9) . . ?
C46 N8 C28 110.2(9) . . ?
C37 N8 C28 111.9(9) . . ?
N8 C28 C29 113.1(9) . . ?
N9 C29 C28 113.4(10) . . ?
N9 C30 N10 111.3(11) . . ?
N9 C30 S4 124.7(11) . . ?
N10 C30 S4 124.1(12) . . ?
C32 C33 C34 120.0(14) . . ?
C32 C33 Cl4 116.8(16) . . ?
C34 C33 Cl4 123.3(18) . . ?
C33 C34 C35 119.3(17) . . ?
C32 C31 C36 119.9(14) . . ?
C32 C31 N10 119.7(15) . . ?
C36 C31 N10 119.9(17) . . ?
C31 C32 C33 120.6(14) . . ?
C35 C36 C31 120.6(16) . . ?
C36 C35 C34 119.5(18) . . ?
C30 N9 C29 122.4(10) . . ?
C30 N10 C31 130.2(12) . . ?
N8 C46 C47 109.7(9) . . ?
N13 C47 C46 112.2(9) . . ?
C48 N13 C47 126.3(10) . . ?
C48 N14 C49 128.2(11) . . ?
N14 C48 N13 114.0(11) . . ?
N14 C48 S6 124.5(11) . . ?
N13 C48 S6 121.5(10) . . ?
C51 C50 C49 119.8(18) . . ?
C50 C49 C54 119.0(16) . . ?
C50 C49 N14 120.1(18) . . ?
C54 C49 N14 120.6(18) . . ?
C50 C51 C52 124(2) . . ?
C50 C51 Cl6 127(2) . . ?
C52 C51 Cl6 109(2) . . ?
C53 C54 C49 120.8(16) . . ?
N11 C38 C37 110.2(9) . . ?
N8 C37 C38 111.4(9) . . ?
C39 N11 C38 124.7(10) . . ?
C39 N12 C40 126.7(11) . . ?
N12 C39 N11 115.2(11) . . ?
N12 C39 S5 121.6(11) . . ?
N11 C39 S5 123.1(12) . . ?
C41 C40 C45 120.2(15) . . ?
C41 C40 N12 118.8(18) . . ?
C45 C40 N12 120.9(18) . . ?
C21 N6 C20 127.9(19) . . ?
C21 N7 C22 130.4(14) . . ?
C40 C41 C42 118.5(15) . . ?
C43 C42 C41 123.1(15) . . ?
C43 C42 Cl5 120(2) . . ?
C41 C42 Cl5 117.0(19) . . ?
C44 C45 C40 119.5(15) . . ?
C43 C44 C45 123.1(16) . . ?
C44 C43 C42 115.2(16) . . ?
C54 C53 C52 120.9(18) . . ?
C53 C52 C51 115.8(19) . . ?
C24 C25 C26 129(3) . . ?
C25 C26 C27 111(2) . . ?
C57 N15 C55 101.1(17) . . ?
C57 N15 C59 115.9(18) . . ?
C55 N15 C59 118(2) . . ?
C57 N15 C61 110.3(16) . . ?
C55 N15 C61 105.2(16) . . ?
C59 N15 C61 105.6(18) . . ?
C67 N17 C67 123(3) 2_655 . ?
C67 N17 C69 105.8(14) 2_655 2_655 ?
C67 N17 C69 107.4(14) . 2_655 ?
C67 N17 C69 107.4(14) 2_655 . ?
C67 N17 C69 105.8(14) . . ?
C69 N17 C69 106(2) 2_655 . ?
C62 C61 N15 103(2) . . ?
C58 C57 N15 122(2) . . ?
C56 C55 N15 97(3) . . ?
C60 C59 N15 100(3) . . ?
N17 C69 C70 121(2) . . ?
N17 C67 C68 111(2) . . ?
C65 N16 C65 110.8(13) 2_655 . ?
C65 N16 C63 110.8(7) 2_655 2_655 ?
C65 N16 C63 106.9(7) . 2_655 ?
C65 N16 C63 106.9(7) 2_655 . ?
C65 N16 C63 110.8(7) . . ?
C63 N16 C63 110.5(13) 2_655 . ?
C66 C65 N16 116.3(11) . . ?
C64 C63 N16 114.9(10) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.13
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.068
_vrf_RFACR01_Complex_2           
;
PROBLEM:The value of the weighted R factor is > 0.25
RESPONSE: This due to poor data quality.The situation did not improve even after
recrystallisation and fresh data collection.
;
_vrf_PLAT241_Complex_2           
;
PROBLEM:Check High Ueq as Compared to Neighbors for C20
RESPONSE:This is due the high thermal vibration (disordered).
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_vrf_PLAT202_Complex_2           
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PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 19
RESPONSE: Due to the disorder of TEA counter cations, we could not refine
them anisotropically.
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# end Validation Reply Form