# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pmis4o8_f1_sq
_database_code_depnum_ccdc_archive 'CCDC 2313796'
loop_
_audit_author_name
_audit_author_address
'Suman Bhattacharya'
;University of Limerick
Ireland
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '1(C54 H25.474 N O10 S4)'
_chemical_formula_sum            'C54 H25.73 N O9.96 S4'
_chemical_formula_weight         976.05
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.270(5)
_cell_length_b                   18.590(6)
_cell_length_c                   19.695(7)
_cell_angle_alpha                76.026(13)
_cell_angle_beta                 83.735(15)
_cell_angle_gamma                89.836(13)
_cell_volume                     5038(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3750
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      18.93
_cell_measurement_theta_min      2.25
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0984 after correction.
The Ratio of minimum to maximum transmission is 0.7661.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2002
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.2271
_diffrn_reflns_av_unetI/netI     0.1906
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            86383
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.74
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                7614
_reflns_number_total             17775
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         17775
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.2508
_refine_ls_R_factor_gt           0.1402
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          1.679
_refine_ls_shift/su_mean         0.078
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3498
_refine_ls_wR_factor_ref         0.4244
_refine_special_details          
;
1. C41 - C46 are disordered over two positions and have been isotropically refined with 0.58(2) and 0.42(2) occupancies. 
2. C95 - C100 are disordered over two positions and have been isotropically refined with 0.40(2) and 0.60(2) occupancies. Same isotropic displacement parameters are used for all the named atoms by using the constraint EADP.
3. Atoms C48 - C54 are disordered over two positions and have been refined with occupancies 0.56(2) and 0.44(2) occupancies. Same isotropic displacement parameters are used for all the named atoms by using the constraint EADP.  DFIX restraint was used to fix the C-C bond distance to 1.54.
4. Atoms C101 - C108 are disordered over two positions and have been refined with occupancies 0.54(2) and 0.46(2) occupancies. Same isotropic displacement parameters are used for all the named atoms by using the constraint EADP.  DFIX restraint was used to fix the C-C bond distance to 1.54.
5. The disordered solvent molecule could not be modelled from the weak diffraction data, and the electron density for the same was treated with SQUEEZE routine of PLATON.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H36(0.061) H74(0.046) H93(0.064) H84(0.048) H39(0.073) H90(0.064)
 H73(0.048) H66(0.065) H40(0.052) H4(0.093) H94(0.05) H30(0.052) H6(0.069)
 H60(0.066) H92(0.065) H79(0.067) H38(0.059) H25(0.077) H58(0.108) H69(0.064)
 H22(0.061) H2(0.077) H65(0.095) H18(0.072) H62(0.064) H14(0.07) H91(0.078)
 H37(0.073) H57(0.102) H68(0.064) H63(0.084) H21(0.081) H64(0.095) H56(0.087)
 H5(0.101) H20(0.096) H13(0.075) H19(0.082) H59(0.088) H100(0.09) H3(0.102)
 H98B(0.097) H96B(0.068) H99B(0.088) H8(0.047) H9(0.048) H97B(0.072) H1A(0.051)
 H99A(0.185) H98A(0.095) H97A(0.138) H96A(0.108) H46B(0.101) H42B(0.076)
 H45B(0.104) H43B(0.07) H44B(0.106) H45A(0.128) H44A(0.1) H43A(0.163)
 H42A(0.121)
 Fixed X: H36(0.6118) H74(0.8326) H93(0.6491) H84(1.066) H39(0.8462)
 H90(0.9012) H73(0.9144) H66(0.3244) H40(0.6889) H4(0.4314) H94(0.7969)
 H30(0.3996) H6(0.6417) H60(0.8277) H92(0.6303) H79(0.8446) H38(0.8856)
 H25(0.529) H58(0.9916) H69(0.5948) H22(0.9842) H2(0.6669) H65(0.2453)
 H18(1.1073) H62(0.5007) H14(0.9355) H91(0.7557) H37(0.7701) H57(0.8829)
 H68(0.4841) H63(0.4179) H21(1.0814) H64(0.2886) H56(0.7412) H5(0.4922)
 H20(1.1886) H13(0.8103) H19(1.2028) H59(0.9715) H100(0.5167) H3(0.5188)
 H98B(0.6602) H96B(0.8314) H99B(0.518) H8(0.6436) H9(0.5575) H97B(0.8158)
 H1A(0.5486) H99A(0.4728) H98A(0.5968) H97A(0.7463) H96A(0.7953) H46B(0.5322)
 H42B(0.8198) H45B(0.5267) H43B(0.8192) H44B(0.6726) H45A(0.5677) H44A(0.7196)
 H43A(0.8497) H42A(0.8423)
 Fixed Y: H36(0.5505) H74(-0.108) H93(0.1924) H84(0.2058) H39(0.6898)
 H90(0.05) H73(0.0002) H66(0.0024) H40(0.7069) H4(0.1802) H94(0.2074)
 H30(0.7066) H6(0.2501) H60(-0.2486) H92(0.1077) H79(0.1487) H38(0.6108)
 H25(0.6518) H58(-0.3183) H69(0.0725) H22(0.5417) H2(0.276) H65(0.1133)
 H18(0.4985) H62(0.0403) H14(0.5147) H91(0.0368) H37(0.5386) H57(-0.2785)
 H68(0.0107) H63(0.1494) H21(0.6467) H64(0.181) H56(-0.2222) H5(0.1967)
 H20(0.6807) H13(0.574) H19(0.6078) H59(-0.3028) H100(-0.0084) H3(0.2213) H98B(-
 0.2427) H96B(-0.0644) H99B(-0.1641) H8(0.3932) H9(0.5003) H97B(-0.1864) H1A(-
 0.0425) H99A(-0.1417) H98A(-0.2157) H97A(-0.1879) H96A(-0.0567) H46B(0.4358)
 H42B(0.4404) H45B(0.3077) H43B(0.3113) H44B(0.2492) H45A(0.3219) H44A(0.2693)
 H43A(0.3459) H42A(0.4755)
 Fixed Z: H36(-0.0508) H74(0.0879) H93(0.0077) H84(0.1069) H39(0.0108) H90(-
 0.0532) H73(0.0846) H66(0.2319) H40(0.0443) H4(0.2627) H94(0.0439) H30(0.1069)
 H6(0.1041) H60(0.1056) H92(-0.0635) H79(0.4171) H38(-0.0649) H25(0.4173)
 H58(0.2619) H69(0.32) H22(0.0492) H2(0.3001) H65(0.1826) H18(0.2273)
 H62(0.048) H14(0.2692) H91(-0.0917) H37(-0.0928) H57(0.3394) H68(0.2752)
 H63(0.0038) H21(0.0048) H64(0.0714) H56(0.2993) H5(0.1442) H20(0.0713)
 H13(0.3171) H19(0.1862) H59(0.145) H100(0.4379) H3(0.3374) H98B(0.4311)
 H96B(0.43) H99B(0.4344) H8(0.0874) H9(0.0867) H97B(0.427) H1A(0.428)
 H99A(0.4516) H98A(0.4296) H97A(0.4103) H96A(0.4166) H46B(0.4399) H42B(0.4198)
 H45B(0.4441) H43B(0.419) H44B(0.4288) H45A(0.4393) H44A(0.4238) H43A(0.4305)
 H42A(0.4264)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S3 S 0.51744(16) 0.63997(12) 0.02798(14) 0.0382(6) Uani 1 1 d . C .
S7 S 0.97267(16) 0.13925(13) 0.02780(14) 0.0389(6) Uani 1 1 d . . .
S1 S 0.77487(18) 0.31721(13) 0.16671(15) 0.0470(7) Uani 1 1 d . . .
S5 S 0.48199(18) -0.06850(14) 0.17735(15) 0.0458(7) Uani 1 1 d . . .
S6 S 0.67553(18) -0.18342(13) 0.16806(15) 0.0461(7) Uani 1 1 d . . .
S2 S 0.96517(18) 0.43211(14) 0.17470(15) 0.0464(7) Uani 1 1 d . . .
S8A S 0.6909(5) 0.0663(5) 0.4253(4) 0.058(2) Uiso 0.64(2) 1 d P A 1
O6 O 0.4922(4) 0.7137(3) -0.0028(4) 0.0441(16) Uani 1 1 d . . .
O5 O 0.4626(4) 0.5799(3) 0.0163(4) 0.0461(17) Uani 1 1 d . . .
O3 O 0.9446(4) 0.4080(4) 0.1150(4) 0.0502(18) Uani 1 1 d . . .
O12 O 0.5192(5) -0.0933(4) 0.1164(4) 0.056(2) Uani 1 1 d . . .
O1 O 0.8074(5) 0.2966(3) 0.1029(4) 0.0523(19) Uani 1 1 d . . .
O19 O 1.1583(5) 0.2511(4) 0.1905(5) 0.064(2) Uani 1 1 d . . .
O14 O 0.6618(5) -0.2042(4) 0.1052(4) 0.0536(19) Uani 1 1 d . . .
O15 O 1.0322(4) 0.0799(3) 0.0151(4) 0.0481(18) Uani 1 1 d . . .
O16 O 1.0084(4) 0.2138(3) -0.0030(4) 0.0453(17) Uani 1 1 d . . .
O13 O 0.6011(5) -0.1958(3) 0.2263(4) 0.0541(19) Uani 1 1 d . . .
O2 O 0.8318(5) 0.3041(4) 0.2249(4) 0.057(2) Uani 1 1 d . . .
O9 O 0.2804(6) 0.7490(4) 0.1927(5) 0.065(2) Uani 1 1 d . . .
N2 N 1.0745(6) 0.2403(5) 0.2975(5) 0.052(2) Uani 1 1 d D . .
O11 O 0.4201(5) -0.1148(4) 0.2331(4) 0.061(2) Uani 1 1 d . . .
N1 N 0.3352(6) 0.7402(5) 0.2983(5) 0.057(2) Uani 1 1 d . . .
C36 C 0.6600(7) 0.5795(5) -0.0398(6) 0.051(3) Uani 1 1 d . C .
H36 H 0.6118 0.5505 -0.0508 0.061 Uiso 1 1 calc R . .
C85 C 0.9525(6) 0.1342(5) 0.1217(5) 0.039(2) Uani 1 1 d . . .
O4 O 1.0095(5) 0.3851(4) 0.2297(4) 0.061(2) Uani 1 1 d . . .
C88 C 0.9333(6) 0.1581(5) 0.2556(5) 0.038(2) Uani 1 1 d . A .
C74 C 0.8060(6) -0.0742(5) 0.1135(5) 0.038(2) Uani 1 1 d . . .
H74 H 0.8326 -0.1080 0.0879 0.046 Uiso 1 1 calc R . .
C78 C 0.7783(7) 0.0977(6) 0.3532(5) 0.045(3) Uani 1 1 d . . .
C33 C 0.5616(6) 0.6140(5) 0.2357(6) 0.040(2) Uani 1 1 d . . .
C93 C 0.7009(7) 0.1643(6) -0.0050(6) 0.054(3) Uani 1 1 d . . .
H93 H 0.6491 0.1924 0.0077 0.064 Uiso 1 1 calc R . .
O20 O 0.9788(6) 0.2397(5) 0.3976(5) 0.078(3) Uani 1 1 d . . .
O10 O 0.4035(6) 0.7435(5) 0.3977(5) 0.077(3) Uani 1 1 d . . .
C84 C 1.0176(6) 0.1799(5) 0.1409(6) 0.040(2) Uani 1 1 d . . .
H84 H 1.0660 0.2058 0.1069 0.048 Uiso 1 1 calc R . .
C15 C 0.8601(6) 0.4657(6) 0.2115(5) 0.044(3) Uani 1 1 d . . .
C39 C 0.7982(7) 0.6633(6) -0.0035(7) 0.061(3) Uani 1 1 d . . .
H39 H 0.8462 0.6898 0.0108 0.073 Uiso 1 1 calc R . .
C72 C 0.8269(6) 0.0329(5) 0.1609(5) 0.038(2) Uani 1 1 d . . .
C76 C 0.6724(6) -0.0381(4) 0.1886(5) 0.035(2) Uani 1 1 d D . .
C29 C 0.4258(7) 0.6890(5) 0.2083(6) 0.043(3) Uani 1 1 d . . .
C16 C 0.7683(6) 0.4629(5) 0.1868(5) 0.037(2) Uani 1 1 d . . .
C67 C 0.5765(6) -0.0360(5) 0.2144(5) 0.041(2) Uani 1 1 d . A .
C90 C 0.8497(7) 0.0788(5) -0.0413(6) 0.053(3) Uani 1 1 d . . .
H90 H 0.9012 0.0500 -0.0532 0.064 Uiso 1 1 calc R . .
C83 C 1.0116(7) 0.1871(5) 0.2085(6) 0.042(2) Uani 1 1 d . . .
C70 C 0.7094(6) 0.0503(5) 0.2585(5) 0.042(2) Uani 1 1 d . . .
C82 C 1.0862(8) 0.2293(6) 0.2307(7) 0.054(3) Uani 1 1 d . . .
C31 C 0.5100(6) 0.6345(5) 0.1219(5) 0.032(2) Uani 1 1 d . . .
C11 C 0.7029(6) 0.5151(5) 0.2023(5) 0.035(2) Uani 1 1 d . C .
C73 C 0.8574(7) -0.0124(5) 0.1150(5) 0.040(2) Uani 1 1 d . . .
H73 H 0.9144 0.0002 0.0846 0.048 Uiso 1 1 calc R . .
C80 C 0.9236(7) 0.1725(5) 0.3226(6) 0.044(3) Uani 1 1 d . . .
C26 C 0.4813(7) 0.6739(6) 0.3230(6) 0.049(3) Uani 1 1 d . . .
C55 C 0.7777(7) -0.2309(5) 0.1993(6) 0.048(3) Uani 1 1 d . . .
C32 C 0.5656(6) 0.5951(5) 0.1706(5) 0.034(2) Uani 1 1 d . C .
C89 C 0.8608(6) 0.1292(5) -0.0005(5) 0.037(2) Uani 1 1 d . . .
C35 C 0.6378(6) 0.6291(5) 0.0006(5) 0.036(2) Uani 1 1 d . . .
C71 C 0.7363(6) 0.0152(5) 0.2023(5) 0.038(2) Uani 1 1 d . A .
C66 C 0.3443(7) 0.0319(6) 0.1861(7) 0.054(3) Uani 1 1 d . . .
H66 H 0.3244 0.0024 0.2319 0.065 Uiso 1 1 calc R . .
C34 C 0.4890(6) 0.6584(5) 0.2574(6) 0.041(2) Uani 1 1 d . C .
C61 C 0.4209(7) 0.0143(5) 0.1444(6) 0.042(2) Uani 1 1 d . . .
C40 C 0.7063(6) 0.6716(5) 0.0176(6) 0.044(3) Uani 1 1 d . C .
H40 H 0.6889 0.7069 0.0443 0.052 Uiso 1 1 calc R . .
C86 C 0.8814(6) 0.0943(5) 0.1705(5) 0.036(2) Uani 1 1 d . A .
C4 C 0.4917(10) 0.2032(7) 0.2459(9) 0.077(4) Uani 1 1 d . . .
H4 H 0.4314 0.1802 0.2627 0.093 Uiso 1 1 calc R . .
C87 C 0.8660(7) 0.1127(5) 0.2360(6) 0.043(2) Uani 1 1 d . . .
C12 C 0.7134(7) 0.5500(6) 0.2565(6) 0.048(3) Uani 1 1 d . . .
C94 C 0.7876(7) 0.1724(5) 0.0170(5) 0.041(2) Uani 1 1 d . . .
H94 H 0.7969 0.2074 0.0439 0.050 Uiso 1 1 calc R . .
C1 C 0.6662(8) 0.2697(6) 0.1976(6) 0.052(3) Uani 1 1 d . . .
C77 C 0.7823(6) 0.0872(5) 0.2850(5) 0.039(2) Uani 1 1 d . A .
C30 C 0.4384(7) 0.6811(5) 0.1408(6) 0.043(2) Uani 1 1 d . C .
H30 H 0.3996 0.7066 0.1069 0.052 Uiso 1 1 calc R . .
C81 C 0.9902(8) 0.2202(6) 0.3433(6) 0.057(3) Uani 1 1 d . A .
C6 C 0.6162(8) 0.2450(6) 0.1517(7) 0.058(3) Uani 1 1 d . . .
H6 H 0.6417 0.2501 0.1041 0.069 Uiso 1 1 calc R . .
C28 C 0.3420(8) 0.7285(6) 0.2321(7) 0.057(3) Uani 1 1 d . C .
C75 C 0.7159(7) -0.0881(5) 0.1488(5) 0.044(2) Uani 1 1 d D . .
C60 C 0.8401(8) -0.2542(5) 0.1530(7) 0.055(3) Uani 1 1 d . . .
H60 H 0.8277 -0.2486 0.1056 0.066 Uiso 1 1 calc R . .
C17 C 1.0384(7) 0.5132(5) 0.1427(6) 0.042(2) Uani 1 1 d . . .
O17A O 0.7352(14) 0.0643(11) 0.4880(11) 0.066(7) Uiso 0.549(17) 1 d P A 1
C92 C 0.6896(7) 0.1130(6) -0.0471(6) 0.054(3) Uani 1 1 d . . .
H92 H 0.6303 0.1077 -0.0635 0.065 Uiso 1 1 calc R . .
O18A O 0.6089(10) 0.1052(9) 0.4232(8) 0.058(4) Uiso 0.64(2) 1 d P A 1
C79 C 0.8489(8) 0.1411(6) 0.3709(6) 0.056(3) Uani 1 1 d . A .
H79 H 0.8446 0.1487 0.4171 0.067 Uiso 1 1 calc R . .
C24 C 0.6168(7) 0.5988(6) 0.3515(6) 0.048(3) Uani 1 1 d . . .
C38 C 0.8216(7) 0.6145(5) -0.0471(6) 0.049(3) Uani 1 1 d . C .
H38 H 0.8856 0.6108 -0.0649 0.059 Uiso 1 1 calc R . .
C25 C 0.5387(8) 0.6440(7) 0.3712(7) 0.064(3) Uani 1 1 d . B .
H25 H 0.5290 0.6518 0.4173 0.077 Uiso 1 1 calc R . .
C58 C 0.9363(11) -0.2954(8) 0.2451(9) 0.090(5) Uani 1 1 d . . .
H58 H 0.9916 -0.3183 0.2619 0.108 Uiso 1 1 calc R . .
C27 C 0.4065(8) 0.7225(6) 0.3442(7) 0.059(3) Uani 1 1 d . C .
C23 C 0.6309(7) 0.5878(5) 0.2846(6) 0.044(2) Uani 1 1 d . B .
C69 C 0.6149(7) 0.0471(6) 0.2847(6) 0.053(3) Uani 1 1 d . A .
H69 H 0.5948 0.0725 0.3200 0.064 Uiso 1 1 calc R . .
C22 C 1.0290(7) 0.5551(6) 0.0766(6) 0.050(3) Uani 1 1 d . . .
H22 H 0.9842 0.5417 0.0492 0.061 Uiso 1 1 calc R . .
C2 C 0.6313(9) 0.2602(6) 0.2681(7) 0.065(3) Uani 1 1 d . . .
H2 H 0.6669 0.2760 0.3001 0.077 Uiso 1 1 calc R . .
C65 C 0.2971(9) 0.0977(8) 0.1555(9) 0.079(4) Uani 1 1 d . . .
H65 H 0.2453 0.1133 0.1826 0.095 Uiso 1 1 calc R . .
C18 C 1.1015(8) 0.5301(7) 0.1823(7) 0.060(3) Uani 1 1 d . . .
H18 H 1.1073 0.4985 0.2273 0.072 Uiso 1 1 calc R . .
C62 C 0.4492(7) 0.0552(6) 0.0759(6) 0.053(3) Uani 1 1 d . . .
H62 H 0.5007 0.0403 0.0480 0.064 Uiso 1 1 calc R . .
C14 C 0.8742(7) 0.5101(7) 0.2559(6) 0.058(3) Uani 1 1 d . . .
H14 H 0.9355 0.5147 0.2692 0.070 Uiso 1 1 calc R . .
C91 C 0.7638(8) 0.0712(6) -0.0641(7) 0.065(3) Uani 1 1 d . . .
H91 H 0.7557 0.0368 -0.0917 0.078 Uiso 1 1 calc R . .
C95B C 0.683(2) -0.0366(15) 0.4274(13) 0.019(6) Uiso 0.36(2) 1 d P A 2
C37 C 0.7534(8) 0.5723(6) -0.0643(7) 0.061(3) Uani 1 1 d . . .
H37 H 0.7701 0.5386 -0.0928 0.073 Uiso 1 1 calc R C .
C57 C 0.8715(11) -0.2721(8) 0.2917(8) 0.085(4) Uani 1 1 d . . .
H57 H 0.8829 -0.2785 0.3394 0.102 Uiso 1 1 calc R . .
C68 C 0.5492(7) 0.0076(6) 0.2601(6) 0.054(3) Uani 1 1 d . . .
H68 H 0.4841 0.0107 0.2752 0.064 Uiso 1 1 calc R A .
C63 C 0.3991(10) 0.1194(6) 0.0496(7) 0.070(4) Uani 1 1 d . . .
H63 H 0.4179 0.1494 0.0038 0.084 Uiso 1 1 calc R . .
C21 C 1.0863(8) 0.6172(6) 0.0508(8) 0.068(3) Uani 1 1 d . . .
H21 H 1.0814 0.6467 0.0048 0.081 Uiso 1 1 calc R . .
C64 C 0.3232(11) 0.1384(7) 0.0900(9) 0.079(4) Uani 1 1 d . . .
H64 H 0.2886 0.1810 0.0714 0.095 Uiso 1 1 calc R . .
C56 C 0.7877(10) -0.2385(7) 0.2684(7) 0.072(4) Uani 1 1 d . . .
H56 H 0.7412 -0.2222 0.2993 0.087 Uiso 1 1 calc R . .
C5 C 0.5283(10) 0.2127(6) 0.1759(9) 0.084(4) Uani 1 1 d . . .
H5 H 0.4922 0.1967 0.1442 0.101 Uiso 1 1 calc R . .
C20 C 1.1501(10) 0.6372(7) 0.0901(9) 0.080(4) Uani 1 1 d . . .
H20 H 1.1886 0.6807 0.0713 0.096 Uiso 1 1 calc R . .
C13 C 0.8008(8) 0.5486(7) 0.2819(6) 0.062(3) Uani 1 1 d . . .
H13 H 0.8103 0.5740 0.3171 0.075 Uiso 1 1 calc R . .
C19 C 1.1594(8) 0.5942(7) 0.1580(8) 0.068(4) Uani 1 1 d . . .
H19 H 1.2028 0.6078 0.1862 0.082 Uiso 1 1 calc R . .
C59 C 0.9250(9) -0.2872(6) 0.1764(8) 0.073(4) Uani 1 1 d . . .
H59 H 0.9715 -0.3028 0.1450 0.088 Uiso 1 1 calc R . .
C100 C 0.5641(18) -0.0438(13) 0.4348(12) 0.075(6) Uiso 0.64(2) 1 d P A 1
H100 H 0.5167 -0.0084 0.4379 0.090 Uiso 0.64(2) 1 calc PR A 1
C3 C 0.5439(11) 0.2274(7) 0.2896(8) 0.085(4) Uani 1 1 d . . .
H3 H 0.5188 0.2213 0.3374 0.102 Uiso 1 1 calc R . .
C98B C 0.666(4) -0.192(3) 0.431(2) 0.081(13) Uiso 0.36(2) 1 d P A 2
H98B H 0.6602 -0.2427 0.4311 0.097 Uiso 0.36(2) 1 calc PR A 2
C96B C 0.771(3) -0.085(2) 0.429(2) 0.057(10) Uiso 0.36(2) 1 d P A 2
H96B H 0.8314 -0.0644 0.4300 0.068 Uiso 0.36(2) 1 calc PR A 2
C99B C 0.580(4) -0.145(3) 0.432(2) 0.073(14) Uiso 0.36(2) 1 d P A 2
H99B H 0.5180 -0.1641 0.4344 0.088 Uiso 0.36(2) 1 calc PR A 2
C8 C 0.6607(7) 0.4265(5) 0.1139(5) 0.039(2) Uani 1 1 d . . .
H8 H 0.6436 0.3932 0.0874 0.047 Uiso 1 1 calc R . .
C9 C 0.6068(6) 0.4885(5) 0.1160(5) 0.040(2) Uani 1 1 d . C .
H9 H 0.5575 0.5003 0.0867 0.048 Uiso 1 1 calc R . .
C10 C 0.6240(6) 0.5328(5) 0.1602(5) 0.038(2) Uani 1 1 d . . .
C7 C 0.7381(7) 0.4131(5) 0.1496(5) 0.041(2) Uani 1 1 d . . .
C97B C 0.761(3) -0.1571(18) 0.4286(17) 0.060(10) Uiso 0.36(2) 1 d P A 2
H97B H 0.8158 -0.1864 0.4270 0.072 Uiso 0.36(2) 1 calc PR A 2
C95A C 0.650(3) -0.0235(17) 0.4254(16) 0.096(11) Uiso 0.64(2) 1 d P A 1
C1A C 0.602(2) -0.0731(17) 0.4290(15) 0.042(8) Uiso 0.36(2) 1 d P A 2
H1A H 0.5486 -0.0425 0.4280 0.051 Uiso 0.36(2) 1 calc PR A 2
C99A C 0.536(3) -0.123(2) 0.441(2) 0.154(17) Uiso 0.64(2) 1 d P A 1
H99A H 0.4728 -0.1417 0.4516 0.185 Uiso 0.64(2) 1 calc PR A 1
C98A C 0.613(2) -0.1662(19) 0.4294(14) 0.079(9) Uiso 0.64(2) 1 d P A 1
H98A H 0.5968 -0.2157 0.4296 0.095 Uiso 0.64(2) 1 calc PR A 1
C97A C 0.702(3) -0.152(2) 0.4185(16) 0.115(10) Uiso 0.64(2) 1 d P A 1
H97A H 0.7463 -0.1879 0.4103 0.138 Uiso 0.64(2) 1 calc PR A 1
C96A C 0.731(2) -0.0726(17) 0.4195(15) 0.090(9) Uiso 0.64(2) 1 d P A 1
H96A H 0.7953 -0.0567 0.4166 0.108 Uiso 0.64(2) 1 calc PR A 1
O17B O 0.7561(18) 0.0473(14) 0.4890(13) 0.042(7) Uiso 0.36(2) 1 d P A 2
S8B S 0.7018(7) 0.0451(8) 0.4339(6) 0.043(3) Uiso 0.36(2) 1 d P A 2
O18B O 0.606(2) 0.075(2) 0.4312(16) 0.083(10) Uiso 0.36(2) 1 d P A 2
O8B O 0.7673(12) 0.5710(13) 0.4311(10) 0.057(5) Uiso 0.47(2) 1 d P B 2
S4B S 0.6810(4) 0.5702(6) 0.4234(4) 0.050(2) Uiso 0.53(2) 1 d P B 1
O7B O 0.6022(15) 0.5391(14) 0.4945(11) 0.069(7) Uiso 0.47(2) 1 d P B 2
C101 C 1.1540(17) 0.2860(14) 0.309(2) 0.053(11) Uiso 0.451(17) 1 d PD A 2
C104 C 1.3124(16) 0.1292(13) 0.3881(12) 0.047(7) Uiso 0.451(17) 1 d PD A 2
C102 C 1.2472(19) 0.2549(14) 0.327(2) 0.097(12) Uiso 0.451(17) 1 d PD A 2
C103 C 1.251(2) 0.1740(14) 0.3347(18) 0.099(11) Uiso 0.451(17) 1 d PD A 2
C1B C 1.1391(17) 0.2852(12) 0.3264(16) 0.059(10) Uiso 0.549(17) 1 d PD A 1
C1C C 1.231(5) 0.158(2) 0.391(4) 0.26(3) Uiso 0.549(17) 1 d PD A 1
C1D C 1.285(6) 0.087(4) 0.408(5) 0.38(5) Uiso 0.549(17) 1 d PD A 1
C1E C 1.2055(18) 0.2370(14) 0.3709(15) 0.086(8) Uiso 0.549(17) 1 d PD A 1
C105 C 1.3217(17) 0.3112(13) 0.3326(13) 0.069(7) Uiso 0.451(17) 1 d PD A 2
C1F C 1.273(2) 0.2812(16) 0.3994(17) 0.108(10) Uiso 0.549(17) 1 d PD A 1
C107 C 1.392(6) 0.451(3) 0.247(5) 0.28(4) Uiso 0.451(17) 1 d PD A 2
C106 C 1.345(3) 0.3738(19) 0.2662(17) 0.117(14) Uiso 0.451(17) 1 d PD A 2
C108 C 1.441(3) 0.439(2) 0.291(3) 0.154(16) Uiso 0.549(17) 1 d PD A 1
C1G C 1.377(5) 0.420(4) 0.360(3) 0.31(4) Uiso 0.549(17) 1 d PD A 1
C1H C 1.317(4) 0.354(2) 0.354(3) 0.18(2) Uiso 0.549(17) 1 d PD A 1
C48A C 0.202(5) 0.722(3) 0.380(3) 0.23(6) Uiso 0.424(19) 1 d PD C 1
C51B C 0.159(2) 0.6553(18) 0.349(2) 0.115(13) Uiso 0.576(19) 1 d PD C 2
C49B C 0.100(3) 0.761(2) 0.404(2) 0.151(15) Uiso 0.576(19) 1 d PD C 2
C50B C 0.130(3) 0.825(2) 0.431(2) 0.167(16) Uiso 0.576(19) 1 d PD C 2
C52B C 0.117(3) 0.5891(18) 0.404(2) 0.146(14) Uiso 0.576(19) 1 d PD C 2
C53B C 0.103(3) 0.5179(19) 0.385(2) 0.149(14) Uiso 0.576(19) 1 d PD C 2
C54B C 0.065(4) 0.444(2) 0.429(2) 0.187(18) Uiso 0.576(19) 1 d PD C 2
C53A C -0.0235(16) 0.5628(13) 0.4309(13) 0.046(7) Uiso 0.424(19) 1 d PD C 1
C48B C 0.183(3) 0.7231(18) 0.372(2) 0.10(4) Uiso 0.576(19) 1 d PD C 2
C52A C 0.063(2) 0.617(2) 0.416(2) 0.110(14) Uiso 0.424(19) 1 d PD C 1
C49A C 0.155(5) 0.758(4) 0.316(4) 0.21(3) Uiso 0.424(19) 1 d PD C 1
C54A C 0.008(5) 0.487(2) 0.421(4) 0.21(3) Uiso 0.424(19) 1 d PD C 1
C51A C 0.163(3) 0.645(3) 0.383(4) 0.18(3) Uiso 0.424(19) 1 d PD C 1
C50A C 0.092(5) 0.821(4) 0.330(4) 0.21(3) Uiso 0.424(19) 1 d PD C 1
C41B C 0.6751(17) 0.4505(17) 0.4259(16) 0.058(8) Uiso 0.47(2) 1 d PD B 2
C46B C 0.589(2) 0.4104(17) 0.435(2) 0.084(12) Uiso 0.47(2) 1 d PD B 2
H46B H 0.5322 0.4358 0.4399 0.101 Uiso 0.47(2) 1 calc PR B 2
C42B C 0.7621(18) 0.4140(14) 0.4225(15) 0.063(8) Uiso 0.47(2) 1 d PD B 2
H42B H 0.8198 0.4404 0.4198 0.076 Uiso 0.47(2) 1 calc PR B 2
C45B C 0.585(2) 0.3344(17) 0.438(2) 0.087(10) Uiso 0.47(2) 1 d PD B 2
H45B H 0.5267 0.3077 0.4441 0.104 Uiso 0.47(2) 1 calc PR B 2
C43B C 0.762(2) 0.3369(13) 0.4230(15) 0.059(8) Uiso 0.47(2) 1 d PD B 2
H43B H 0.8192 0.3113 0.4190 0.070 Uiso 0.47(2) 1 calc PR B 2
C44B C 0.673(2) 0.3001(18) 0.4297(19) 0.088(11) Uiso 0.47(2) 1 d PD B 2
H44B H 0.6726 0.2492 0.4288 0.106 Uiso 0.47(2) 1 calc PR B 2
O8A O 0.7701(11) 0.6079(12) 0.4148(9) 0.064(5) Uiso 0.53(2) 1 d P B 1
S4A S 0.6708(5) 0.5405(8) 0.4339(4) 0.047(3) Uiso 0.47(2) 1 d P B 2
O7A O 0.6166(11) 0.5671(10) 0.4861(8) 0.049(5) Uiso 0.53(2) 1 d P B 1
C41A C 0.6942(16) 0.4746(15) 0.4267(14) 0.063(8) Uiso 0.53(2) 1 d PD B 1
C46A C 0.613(2) 0.4270(15) 0.4354(18) 0.077(9) Uiso 0.53(2) 1 d PD B 1
C45A C 0.623(2) 0.3517(16) 0.435(2) 0.107(12) Uiso 0.53(2) 1 d PD B 1
H45A H 0.5677 0.3219 0.4393 0.128 Uiso 0.53(2) 1 calc PR B 1
C44A C 0.712(2) 0.3188(18) 0.4282(17) 0.084(8) Uiso 0.53(2) 1 d PD B 1
H44A H 0.7196 0.2693 0.4238 0.100 Uiso 0.53(2) 1 calc PR B 1
C43A C 0.789(3) 0.368(2) 0.429(2) 0.136(14) Uiso 0.53(2) 1 d PD B 1
H43A H 0.8497 0.3459 0.4305 0.163 Uiso 0.53(2) 1 calc PR B 1
C42A C 0.788(2) 0.4462(19) 0.4271(18) 0.101(10) Uiso 0.53(2) 1 d PD B 1
H42A H 0.8423 0.4755 0.4264 0.121 Uiso 0.53(2) 1 calc PR B 1
C1I C 1.393(3) 0.476(2) 0.329(2) 0.117(14) Uiso 0.451(17) 1 d P A 2
C47B C 0.2472(18) 0.7790(12) 0.3171(12) 0.059(8) Uiso 0.576(19) 1 d PD C 2
C47A C 0.265(2) 0.7867(18) 0.3335(19) 0.069(13) Uiso 0.424(19) 1 d PD C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 O6 1.421(6) . ?
S3 O5 1.443(6) . ?
S3 C31 1.820(10) . ?
S3 C35 1.769(9) . ?
S7 O15 1.442(6) . ?
S7 O16 1.442(6) . ?
S7 C85 1.821(11) . ?
S7 C89 1.771(9) . ?
S1 O1 1.431(7) . ?
S1 O2 1.448(7) . ?
S1 C1 1.760(12) . ?
S1 C7 1.819(9) . ?
S5 O12 1.435(8) . ?
S5 O11 1.436(8) . ?
S5 C67 1.775(9) . ?
S5 C61 1.784(10) . ?
S6 O14 1.416(7) . ?
S6 O13 1.451(8) . ?
S6 C55 1.792(11) . ?
S6 C75 1.803(9) . ?
S2 O3 1.414(7) . ?
S2 O4 1.424(7) . ?
S2 C15 1.771(10) . ?
S2 C17 1.780(10) . ?
S8A C78 1.770(12) . ?
S8A O17A 1.44(2) . ?
S8A O18A 1.372(16) . ?
S8A C95A 1.77(3) . ?
O19 C82 1.234(13) . ?
O9 C28 1.234(14) . ?
N2 C82 1.372(14) . ?
N2 C81 1.415(14) . ?
N2 C101 1.485(17) . ?
N2 C1B 1.489(16) . ?
N1 C28 1.367(15) . ?
N1 C27 1.420(15) . ?
N1 C47B 1.50(3) . ?
N1 C47A 1.53(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.370(13) . ?
C36 C37 1.386(14) . ?
C85 C84 1.401(12) . ?
C85 C86 1.397(13) . ?
C88 C83 1.392(13) . ?
C88 C80 1.401(14) . ?
C88 C87 1.423(12) . ?
C74 H74 0.9500 . ?
C74 C73 1.373(12) . ?
C74 C75 1.387(13) . ?
C78 C77 1.397(13) . ?
C78 C79 1.414(14) . ?
C78 S8B 1.886(15) . ?
C33 C32 1.404(13) . ?
C33 C34 1.416(13) . ?
C33 C23 1.456(14) . ?
C93 H93 0.9500 . ?
C93 C94 1.375(13) . ?
C93 C92 1.427(14) . ?
O20 C81 1.204(13) . ?
O10 C27 1.206(13) . ?
C84 H84 0.9500 . ?
C84 C83 1.362(13) . ?
C15 C16 1.450(13) . ?
C15 C14 1.370(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.353(13) . ?
C39 C38 1.408(14) . ?
C72 C73 1.411(13) . ?
C72 C71 1.445(13) . ?
C72 C86 1.444(12) . ?
C76 C67 1.410(12) . ?
C76 C71 1.439(12) . ?
C76 C75 1.451(11) . ?
C29 C34 1.413(14) . ?
C29 C30 1.365(14) . ?
C29 C28 1.492(15) . ?
C16 C11 1.408(12) . ?
C16 C7 1.407(13) . ?
C67 C68 1.375(14) . ?
C90 H90 0.9500 . ?
C90 C89 1.393(13) . ?
C90 C91 1.369(14) . ?
C83 C82 1.488(13) . ?
C70 C71 1.434(13) . ?
C70 C77 1.456(13) . ?
C70 C69 1.386(13) . ?
C31 C32 1.381(12) . ?
C31 C30 1.414(13) . ?
C11 C12 1.398(13) . ?
C11 C10 1.459(13) . ?
C73 H73 0.9500 . ?
C80 C81 1.456(14) . ?
C80 C79 1.378(15) . ?
C26 C34 1.384(14) . ?
C26 C25 1.339(16) . ?
C26 C27 1.485(15) . ?
C55 C60 1.350(15) . ?
C55 C56 1.357(16) . ?
C32 C10 1.466(12) . ?
C89 C94 1.381(13) . ?
C35 C40 1.377(12) . ?
C66 H66 0.9500 . ?
C66 C61 1.382(14) . ?
C66 C65 1.428(17) . ?
C61 C62 1.396(15) . ?
C40 H40 0.9500 . ?
C86 C87 1.406(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.39(2) . ?
C4 C3 1.351(19) . ?
C87 C77 1.455(13) . ?
C12 C23 1.492(14) . ?
C12 C13 1.392(14) . ?
C94 H94 0.9500 . ?
C1 C6 1.372(15) . ?
C1 C2 1.392(16) . ?
C30 H30 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.377(18) . ?
C60 H60 0.9500 . ?
C60 C59 1.427(16) . ?
C17 C22 1.365(15) . ?
C17 C18 1.340(14) . ?
C92 H92 0.9500 . ?
C92 C91 1.371(15) . ?
C79 H79 0.9500 . ?
C24 C25 1.469(15) . ?
C24 C23 1.373(14) . ?
C24 S4B 1.745(12) . ?
C24 S4A 1.955(15) . ?
C38 H38 0.9500 . ?
C38 C37 1.372(14) . ?
C25 H25 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.37(2) . ?
C58 C59 1.352(19) . ?
C69 H69 0.9500 . ?
C69 C68 1.389(14) . ?
C22 H22 0.9500 . ?
C22 C21 1.375(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(17) . ?
C65 H65 0.9500 . ?
C65 C64 1.34(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.407(15) . ?
C14 H14 0.9500 . ?
C14 C13 1.388(15) . ?
C91 H91 0.9500 . ?
C95B C96B 1.54(5) . ?
C95B C1A 1.34(4) . ?
C95B S8B 1.58(3) . ?
C37 H37 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.417(18) . ?
C68 H68 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.371(19) . ?
C21 H21 0.9500 . ?
C21 C20 1.365(18) . ?
C64 H64 0.9500 . ?
C56 H56 0.9500 . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.401(19) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C59 H59 0.9500 . ?
C100 H100 0.9500 . ?
C100 C95A 1.27(4) . ?
C100 C99A 1.50(4) . ?
C3 H3 0.9500 . ?
C98B H98B 0.9500 . ?
C98B C99B 1.49(7) . ?
C98B C97B 1.50(6) . ?
C96B H96B 0.9500 . ?
C96B C97B 1.35(5) . ?
C99B H99B 0.9500 . ?
C99B C1A 1.37(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(13) . ?
C8 C7 1.363(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(12) . ?
C97B H97B 0.9500 . ?
C95A C96A 1.49(4) . ?
C1A H1A 0.9500 . ?
C99A H99A 0.9500 . ?
C99A C98A 1.39(5) . ?
C98A H98A 0.9500 . ?
C98A C97A 1.27(4) . ?
C97A H97A 0.9500 . ?
C97A C96A 1.54(4) . ?
C96A H96A 0.9500 . ?
O17B S8B 1.41(3) . ?
S8B O18B 1.48(3) . ?
O8B S4A 1.482(19) . ?
S4B O8A 1.428(17) . ?
S4B O7A 1.446(16) . ?
S4B C41A 1.77(3) . ?
O7B S4A 1.45(2) . ?
C101 C102 1.492(19) . ?
C104 C103 1.526(19) . ?
C102 C103 1.475(19) . ?
C102 C105 1.528(18) . ?
C1B C1E 1.506(18) . ?
C1C C1D 1.52(2) . ?
C1C C1E 1.49(2) . ?
C1E C1F 1.508(14) . ?
C105 C106 1.532(19) . ?
C1F C1H 1.52(2) . ?
C107 C106 1.53(2) . ?
C107 C1I 1.79(10) . ?
C108 C1G 1.517(15) . ?
C1G C1H 1.54(2) . ?
C48A C49A 1.51(2) . ?
C48A C51A 1.51(2) . ?
C48A C47A 1.56(2) . ?
C51B C52B 1.501(19) . ?
C51B C48B 1.485(19) . ?
C49B C50B 1.492(19) . ?
C49B C48B 1.52(2) . ?
C52B C53B 1.473(19) . ?
C53B C54B 1.50(2) . ?
C53A C52A 1.558(19) . ?
C53A C54A 1.52(2) . ?
C48B C47B 1.529(14) . ?
C52A C51A 1.54(2) . ?
C49A C50A 1.53(2) . ?
C41B C46B 1.405(19) . ?
C41B C42B 1.416(18) . ?
C41B S4A 1.72(3) . ?
C46B H46B 0.9500 . ?
C46B C45B 1.402(19) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.431(19) . ?
C45B H45B 0.9500 . ?
C45B C44B 1.419(19) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.421(19) . ?
C44B H44B 0.9500 . ?
C41A C46A 1.427(19) . ?
C41A C42A 1.432(18) . ?
C46A C45A 1.408(19) . ?
C45A H45A 0.9500 . ?
C45A C44A 1.414(19) . ?
C44A H44A 0.9500 . ?
C44A C43A 1.437(19) . ?
C43A H43A 0.9500 . ?
C43A C42A 1.452(19) . ?
C42A H42A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 S3 O5 118.0(4) . . ?
O6 S3 C31 104.8(4) . . ?
O6 S3 C35 108.6(4) . . ?
O5 S3 C31 109.5(4) . . ?
O5 S3 C35 109.2(4) . . ?
C35 S3 C31 106.0(4) . . ?
O15 S7 O16 116.7(4) . . ?
O15 S7 C85 110.2(4) . . ?
O15 S7 C89 109.5(4) . . ?
O16 S7 C85 104.3(4) . . ?
O16 S7 C89 108.9(4) . . ?
C89 S7 C85 106.8(4) . . ?
O1 S1 O2 120.7(4) . . ?
O1 S1 C1 105.9(5) . . ?
O1 S1 C7 111.6(5) . . ?
O2 S1 C1 107.6(5) . . ?
O2 S1 C7 108.2(4) . . ?
C1 S1 C7 101.1(5) . . ?
O12 S5 C67 109.0(4) . . ?
O12 S5 C61 105.6(5) . . ?
O11 S5 O12 121.7(5) . . ?
O11 S5 C67 108.7(5) . . ?
O11 S5 C61 107.4(5) . . ?
C67 S5 C61 102.8(4) . . ?
O14 S6 O13 120.5(4) . . ?
O14 S6 C55 106.3(5) . . ?
O14 S6 C75 110.5(5) . . ?
O13 S6 C55 108.1(5) . . ?
O13 S6 C75 108.5(4) . . ?
C55 S6 C75 101.2(4) . . ?
O3 S2 O4 121.5(5) . . ?
O3 S2 C15 108.1(4) . . ?
O3 S2 C17 106.5(5) . . ?
O4 S2 C15 109.0(5) . . ?
O4 S2 C17 106.8(5) . . ?
C15 S2 C17 103.4(5) . . ?
O17A S8A C78 106.6(9) . . ?
O17A S8A C95A 110.2(13) . . ?
O18A S8A C78 115.7(8) . . ?
O18A S8A O17A 112.6(11) . . ?
O18A S8A C95A 102.0(13) . . ?
C95A S8A C78 109.6(11) . . ?
C82 N2 C81 122.6(8) . . ?
C82 N2 C101 110.5(17) . . ?
C82 N2 C1B 125.3(15) . . ?
C81 N2 C101 126.2(17) . . ?
C81 N2 C1B 111.3(14) . . ?
C101 N2 C1B 14.9(19) . . ?
C28 N1 C27 124.1(10) . . ?
C28 N1 C47B 113.6(14) . . ?
C28 N1 C47A 130.0(18) . . ?
C27 N1 C47B 122.2(14) . . ?
C27 N1 C47A 104.9(17) . . ?
C47B N1 C47A 18.3(17) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.3(9) . . ?
C37 C36 H36 120.4 . . ?
C84 C85 S7 110.6(7) . . ?
C86 C85 S7 127.6(7) . . ?
C86 C85 C84 121.8(9) . . ?
C83 C88 C80 119.1(8) . . ?
C83 C88 C87 119.8(9) . . ?
C80 C88 C87 121.1(9) . . ?
C73 C74 H74 119.5 . . ?
C73 C74 C75 121.0(9) . . ?
C75 C74 H74 119.5 . . ?
S8A C78 S8B 12.9(4) . . ?
C77 C78 S8A 128.7(8) . . ?
C77 C78 C79 120.2(9) . . ?
C77 C78 S8B 127.2(8) . . ?
C79 C78 S8A 111.1(8) . . ?
C79 C78 S8B 111.5(8) . . ?
C32 C33 C34 121.5(9) . . ?
C32 C33 C23 121.7(8) . . ?
C34 C33 C23 116.8(9) . . ?
C94 C93 H93 120.4 . . ?
C94 C93 C92 119.2(9) . . ?
C92 C93 H93 120.4 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 C85 119.9(9) . . ?
C83 C84 H84 120.0 . . ?
C16 C15 S2 124.9(7) . . ?
C14 C15 S2 114.2(7) . . ?
C14 C15 C16 119.4(9) . . ?
C40 C39 H39 120.6 . . ?
C40 C39 C38 118.8(9) . . ?
C38 C39 H39 120.6 . . ?
C73 C72 C71 117.7(8) . . ?
C73 C72 C86 124.4(8) . . ?
C86 C72 C71 118.0(8) . . ?
C67 C76 C71 117.7(8) . . ?
C67 C76 C75 127.6(8) . . ?
C71 C76 C75 114.7(8) . . ?
C34 C29 C28 118.8(10) . . ?
C30 C29 C34 121.3(9) . . ?
C30 C29 C28 119.9(10) . . ?
C11 C16 C15 116.5(8) . . ?
C11 C16 C7 116.9(8) . . ?
C7 C16 C15 126.6(9) . . ?
C76 C67 S5 124.2(7) . . ?
C68 C67 S5 114.2(7) . . ?
C68 C67 C76 120.0(8) . . ?
C89 C90 H90 120.3 . . ?
C91 C90 H90 120.3 . . ?
C91 C90 C89 119.3(10) . . ?
C88 C83 C82 120.0(10) . . ?
C84 C83 C88 119.9(9) . . ?
C84 C83 C82 120.0(10) . . ?
C71 C70 C77 118.5(8) . . ?
C69 C70 C71 117.9(9) . . ?
C69 C70 C77 123.6(9) . . ?
O19 C82 N2 121.2(9) . . ?
O19 C82 C83 120.1(11) . . ?
N2 C82 C83 118.6(10) . . ?
C32 C31 S3 128.4(7) . . ?
C32 C31 C30 121.6(9) . . ?
C30 C31 S3 109.9(7) . . ?
C16 C11 C10 118.9(8) . . ?
C12 C11 C16 120.8(8) . . ?
C12 C11 C10 120.3(8) . . ?
C74 C73 C72 121.1(9) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C88 C80 C81 122.1(10) . . ?
C79 C80 C88 119.6(9) . . ?
C79 C80 C81 118.3(10) . . ?
C34 C26 C27 121.4(11) . . ?
C25 C26 C34 121.7(10) . . ?
C25 C26 C27 116.9(11) . . ?
C60 C55 S6 118.6(9) . . ?
C60 C55 C56 124.9(11) . . ?
C56 C55 S6 116.5(9) . . ?
C33 C32 C10 118.1(8) . . ?
C31 C32 C33 117.3(8) . . ?
C31 C32 C10 124.5(8) . . ?
C90 C89 S7 118.9(8) . . ?
C94 C89 S7 119.5(7) . . ?
C94 C89 C90 121.6(9) . . ?
C36 C35 S3 118.2(7) . . ?
C36 C35 C40 121.6(9) . . ?
C40 C35 S3 120.2(7) . . ?
C76 C71 C72 121.1(8) . . ?
C70 C71 C72 119.9(8) . . ?
C70 C71 C76 119.0(8) . . ?
C61 C66 H66 122.4 . . ?
C61 C66 C65 115.3(12) . . ?
C65 C66 H66 122.3 . . ?
C29 C34 C33 117.4(9) . . ?
C26 C34 C33 122.1(10) . . ?
C26 C34 C29 120.5(9) . . ?
C66 C61 S5 118.4(8) . . ?
C66 C61 C62 123.4(10) . . ?
C62 C61 S5 118.1(8) . . ?
C39 C40 C35 120.1(9) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C85 C86 C72 125.4(9) . . ?
C85 C86 C87 116.9(8) . . ?
C87 C86 C72 117.6(8) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(12) . . ?
C88 C87 C77 118.1(9) . . ?
C86 C87 C88 119.9(9) . . ?
C86 C87 C77 122.0(8) . . ?
C11 C12 C23 118.9(8) . . ?
C13 C12 C11 118.6(9) . . ?
C13 C12 C23 122.5(9) . . ?
C93 C94 C89 119.2(9) . . ?
C93 C94 H94 120.4 . . ?
C89 C94 H94 120.4 . . ?
C6 C1 S1 119.7(9) . . ?
C6 C1 C2 121.3(11) . . ?
C2 C1 S1 118.9(9) . . ?
C78 C77 C70 125.2(9) . . ?
C78 C77 C87 118.9(8) . . ?
C87 C77 C70 115.9(9) . . ?
C29 C30 C31 119.1(9) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N2 C81 C80 116.4(10) . . ?
O20 C81 N2 119.9(10) . . ?
O20 C81 C80 123.6(11) . . ?
C1 C6 H6 120.6 . . ?
C1 C6 C5 118.7(12) . . ?
C5 C6 H6 120.7 . . ?
O9 C28 N1 121.5(11) . . ?
O9 C28 C29 120.2(11) . . ?
N1 C28 C29 118.3(11) . . ?
C74 C75 S6 114.8(7) . . ?
C74 C75 C76 121.5(8) . . ?
C76 C75 S6 120.2(7) . . ?
C55 C60 H60 120.5 . . ?
C55 C60 C59 118.9(12) . . ?
C59 C60 H60 120.6 . . ?
C22 C17 S2 117.6(8) . . ?
C18 C17 S2 119.9(9) . . ?
C18 C17 C22 122.4(10) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 C93 120.2(10) . . ?
C91 C92 H92 119.9 . . ?
C78 C79 H79 119.3 . . ?
C80 C79 C78 121.4(10) . . ?
C80 C79 H79 119.3 . . ?
C25 C24 S4B 108.4(8) . . ?
C25 C24 S4A 111.9(8) . . ?
C23 C24 C25 120.5(10) . . ?
C23 C24 S4B 131.1(8) . . ?
C23 C24 S4A 125.9(8) . . ?
S4B C24 S4A 16.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.1(9) . . ?
C37 C38 H38 119.5 . . ?
C26 C25 C24 118.9(11) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C57 C58 H58 118.4 . . ?
C59 C58 H58 118.5 . . ?
C59 C58 C57 123.1(13) . . ?
N1 C27 C26 115.3(10) . . ?
O10 C27 N1 121.5(11) . . ?
O10 C27 C26 123.2(12) . . ?
C33 C23 C12 115.4(9) . . ?
C24 C23 C33 119.5(9) . . ?
C24 C23 C12 125.1(9) . . ?
C70 C69 H69 119.4 . . ?
C70 C69 C68 121.1(10) . . ?
C68 C69 H69 119.4 . . ?
C17 C22 H22 121.0 . . ?
C17 C22 C21 118.1(11) . . ?
C21 C22 H22 120.9 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.6(12) . . ?
C3 C2 H2 121.2 . . ?
C66 C65 H65 118.8 . . ?
C64 C65 C66 122.5(13) . . ?
C64 C65 H65 118.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(12) . . ?
C19 C18 H18 119.7 . . ?
C61 C62 H62 121.1 . . ?
C61 C62 C63 117.8(11) . . ?
C63 C62 H62 121.1 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.4(10) . . ?
C13 C14 H14 119.3 . . ?
C90 C91 C92 120.4(10) . . ?
C90 C91 H91 119.8 . . ?
C92 C91 H91 119.8 . . ?
C96B C95B S8B 115(2) . . ?
C1A C95B C96B 114(3) . . ?
C1A C95B S8B 130(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.1(9) . . ?
C38 C37 H37 120.5 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 119.9(14) . . ?
C56 C57 H57 120.1 . . ?
C67 C68 C69 121.3(10) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.3 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(13) . . ?
C64 C63 H63 120.0 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.3(13) . . ?
C20 C21 H21 119.3 . . ?
C65 C64 C63 120.9(13) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.5 . . ?
C55 C56 C57 116.1(13) . . ?
C55 C56 H56 122.0 . . ?
C57 C56 H56 121.9 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(13) . . ?
C6 C5 H5 119.5 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.4(12) . . ?
C19 C20 H20 119.8 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(10) . . ?
C14 C13 H13 119.9 . . ?
C18 C19 H19 121.4 . . ?
C20 C19 C18 117.1(12) . . ?
C20 C19 H19 121.5 . . ?
C60 C59 H59 121.4 . . ?
C58 C59 C60 117.1(13) . . ?
C58 C59 H59 121.4 . . ?
C95A C100 H100 119.6 . . ?
C95A C100 C99A 121(3) . . ?
C99A C100 H100 119.5 . . ?
C4 C3 C2 123.0(14) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C99B C98B H98B 120.4 . . ?
C99B C98B C97B 120(4) . . ?
C97B C98B H98B 120.1 . . ?
C95B C96B H96B 120.2 . . ?
C97B C96B C95B 119(3) . . ?
C97B C96B H96B 120.3 . . ?
C98B C99B H99B 123.8 . . ?
C1A C99B C98B 112(4) . . ?
C1A C99B H99B 123.8 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(8) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(9) . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C32 117.3(8) . . ?
C9 C10 C11 118.3(8) . . ?
C9 C10 C32 124.3(8) . . ?
C16 C7 S1 122.1(7) . . ?
C8 C7 S1 114.1(7) . . ?
C8 C7 C16 121.4(8) . . ?
C98B C97B H97B 119.6 . . ?
C96B C97B C98B 121(4) . . ?
C96B C97B H97B 119.4 . . ?
C100 C95A S8A 124(3) . . ?
C100 C95A C96A 125(3) . . ?
C96A C95A S8A 110(2) . . ?
C95B C1A C99B 133(4) . . ?
C95B C1A H1A 113.5 . . ?
C99B C1A H1A 113.4 . . ?
C100 C99A H99A 123.9 . . ?
C98A C99A C100 112(3) . . ?
C98A C99A H99A 123.9 . . ?
C99A C98A H98A 113.8 . . ?
C97A C98A C99A 132(3) . . ?
C97A C98A H98A 113.8 . . ?
C98A C97A H97A 122.2 . . ?
C98A C97A C96A 115(3) . . ?
C96A C97A H97A 122.4 . . ?
C95A C96A C97A 113(3) . . ?
C95A C96A H96A 123.6 . . ?
C97A C96A H96A 123.3 . . ?
C95B S8B C78 109.4(11) . . ?
O17B S8B C78 103.1(11) . . ?
O17B S8B C95B 112.4(16) . . ?
O17B S8B O18B 122.7(17) . . ?
O18B S8B C78 108.2(14) . . ?
O18B S8B C95B 100.7(18) . . ?
C24 S4B C41A 101.6(10) . . ?
O8A S4B C24 113.5(9) . . ?
O8A S4B O7A 119.6(10) . . ?
O8A S4B C41A 111.7(11) . . ?
O7A S4B C24 107.2(7) . . ?
O7A S4B C41A 101.2(11) . . ?
N2 C101 C102 123(2) . . ?
C101 C102 C105 115.5(19) . . ?
C103 C102 C101 113(2) . . ?
C103 C102 C105 131(2) . . ?
C102 C103 C104 119(2) . . ?
N2 C1B C1E 111.6(16) . . ?
C1E C1C C1D 163(7) . . ?
C1B C1E C1F 113(2) . . ?
C1C C1E C1B 139(3) . . ?
C1C C1E C1F 108(3) . . ?
C102 C105 C106 115(3) . . ?
C1E C1F C1H 120(3) . . ?
C106 C107 C1I 105(5) . . ?
C107 C106 C105 137(5) . . ?
C108 C1G C1H 104(4) . . ?
C1F C1H C1G 140(5) . . ?
C49A C48A C47A 70(4) . . ?
C51A C48A C49A 93(6) . . ?
C51A C48A C47A 143(5) . . ?
C48B C51B C52B 119(3) . . ?
C50B C49B C48B 113(3) . . ?
C53B C52B C51B 121(3) . . ?
C52B C53B C54B 131(4) . . ?
C54A C53A C52A 110(4) . . ?
C51B C48B C49B 116(4) . . ?
C51B C48B C47B 114(3) . . ?
C49B C48B C47B 112(3) . . ?
C51A C52A C53A 154(4) . . ?
C48A C49A C50A 111(6) . . ?
C48A C51A C52A 124(4) . . ?
C46B C41B C42B 120(3) . . ?
C46B C41B S4A 117.8(19) . . ?
C42B C41B S4A 121(2) . . ?
C41B C46B H46B 118.6 . . ?
C45B C46B C41B 123(3) . . ?
C45B C46B H46B 118.6 . . ?
C41B C42B H42B 120.4 . . ?
C41B C42B C43B 119(2) . . ?
C43B C42B H42B 120.5 . . ?
C46B C45B H45B 122.2 . . ?
C46B C45B C44B 116(3) . . ?
C44B C45B H45B 122.1 . . ?
C42B C43B H43B 121.2 . . ?
C44B C43B C42B 118(2) . . ?
C44B C43B H43B 121.2 . . ?
C45B C44B C43B 124(3) . . ?
C45B C44B H44B 117.9 . . ?
C43B C44B H44B 117.9 . . ?
O8B S4A C24 106.6(9) . . ?
O8B S4A O7B 120.1(12) . . ?
O8B S4A C41B 110.4(12) . . ?
O7B S4A C24 106.7(10) . . ?
O7B S4A C41B 105.3(14) . . ?
C41B S4A C24 107.1(11) . . ?
C46A C41A S4B 120.4(17) . . ?
C46A C41A C42A 122(3) . . ?
C42A C41A S4B 118(2) . . ?
C45A C46A C41A 121(3) . . ?
C46A C45A H45A 118.7 . . ?
C46A C45A C44A 123(3) . . ?
C44A C45A H45A 118.8 . . ?
C45A C44A H44A 123.3 . . ?
C45A C44A C43A 113(3) . . ?
C43A C44A H44A 123.4 . . ?
C44A C43A H43A 115.8 . . ?
C44A C43A C42A 128(3) . . ?
C42A C43A H43A 115.9 . . ?
C41A C42A C43A 113(3) . . ?
C41A C42A H42A 123.8 . . ?
C43A C42A H42A 123.7 . . ?
N1 C47B C48B 108(2) . . ?
N1 C47A C48A 98(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 C31 C32 C33 164.5(7) . . . . ?
S3 C31 C32 C10 -19.1(13) . . . . ?
S3 C31 C30 C29 -175.5(7) . . . . ?
S3 C35 C40 C39 -179.9(9) . . . . ?
S7 C85 C84 C83 176.6(7) . . . . ?
S7 C85 C86 C72 19.3(13) . . . . ?
S7 C85 C86 C87 -165.0(7) . . . . ?
S7 C89 C94 C93 -179.9(8) . . . . ?
S1 C1 C6 C5 -175.4(9) . . . . ?
S1 C1 C2 C3 175.9(9) . . . . ?
S5 C67 C68 C69 -169.4(9) . . . . ?
S5 C61 C62 C63 178.3(7) . . . . ?
S6 C55 C60 C59 175.5(8) . . . . ?
S6 C55 C56 C57 -176.3(9) . . . . ?
S2 C15 C16 C11 -156.3(8) . . . . ?
S2 C15 C16 C7 24.2(15) . . . . ?
S2 C15 C14 C13 171.6(10) . . . . ?
S2 C17 C22 C21 -178.9(8) . . . . ?
S2 C17 C18 C19 -179.6(8) . . . . ?
S8A C78 C77 C70 3.9(16) . . . . ?
S8A C78 C77 C87 -174.5(8) . . . . ?
S8A C78 C79 C80 -179.1(9) . . . . ?
S8A C78 S8B C95B 132(3) . . . . ?
S8A C78 S8B O17B -108(2) . . . . ?
S8A C78 S8B O18B 23(2) . . . . ?
S8A C95A C96A C97A -179(2) . . . . ?
O6 S3 C31 C32 -145.1(8) . . . . ?
O6 S3 C31 C30 32.0(7) . . . . ?
O6 S3 C35 C36 -116.2(8) . . . . ?
O6 S3 C35 C40 61.5(9) . . . . ?
O5 S3 C31 C32 87.3(8) . . . . ?
O5 S3 C31 C30 -95.6(6) . . . . ?
O5 S3 C35 C36 13.8(10) . . . . ?
O5 S3 C35 C40 -168.4(8) . . . . ?
O3 S2 C15 C16 4.4(10) . . . . ?
O3 S2 C15 C14 -161.8(9) . . . . ?
O3 S2 C17 C22 27.7(9) . . . . ?
O3 S2 C17 C18 -150.5(8) . . . . ?
O12 S5 C67 C76 -2.6(10) . . . . ?
O12 S5 C67 C68 162.8(8) . . . . ?
O12 S5 C61 C66 150.2(8) . . . . ?
O12 S5 C61 C62 -25.7(8) . . . . ?
O1 S1 C1 C6 -21.6(10) . . . . ?
O1 S1 C1 C2 160.6(8) . . . . ?
O1 S1 C7 C16 -131.6(8) . . . . ?
O1 S1 C7 C8 65.9(9) . . . . ?
O14 S6 C55 C60 22.1(9) . . . . ?
O14 S6 C55 C56 -160.0(8) . . . . ?
O14 S6 C75 C74 -68.0(9) . . . . ?
O14 S6 C75 C76 132.8(8) . . . . ?
O15 S7 C85 C84 94.5(7) . . . . ?
O15 S7 C85 C86 -88.2(8) . . . . ?
O15 S7 C89 C90 -12.1(10) . . . . ?
O15 S7 C89 C94 169.4(8) . . . . ?
O16 S7 C85 C84 -31.5(7) . . . . ?
O16 S7 C85 C86 145.9(8) . . . . ?
O16 S7 C89 C90 116.6(8) . . . . ?
O16 S7 C89 C94 -62.0(9) . . . . ?
O13 S6 C55 C60 152.7(7) . . . . ?
O13 S6 C55 C56 -29.4(9) . . . . ?
O13 S6 C75 C74 157.9(8) . . . . ?
O13 S6 C75 C76 -1.3(9) . . . . ?
O2 S1 C1 C6 -151.9(8) . . . . ?
O2 S1 C1 C2 30.3(10) . . . . ?
O2 S1 C7 C16 3.4(10) . . . . ?
O2 S1 C7 C8 -159.1(8) . . . . ?
N2 C101 C102 C103 -2(5) . . . . ?
N2 C101 C102 C105 177(3) . . . . ?
N2 C1B C1E C1C 6(7) . . . . ?
N2 C1B C1E C1F 179(2) . . . . ?
O11 S5 C67 C76 132.1(8) . . . . ?
O11 S5 C67 C68 -62.5(9) . . . . ?
O11 S5 C61 C66 19.0(9) . . . . ?
O11 S5 C61 C62 -156.9(7) . . . . ?
C36 C35 C40 C39 -2.2(16) . . . . ?
C85 S7 C89 C90 -131.4(8) . . . . ?
C85 S7 C89 C94 50.0(9) . . . . ?
C85 C84 C83 C88 -9.4(13) . . . . ?
C85 C84 C83 C82 173.8(8) . . . . ?
C85 C86 C87 C88 -13.0(13) . . . . ?
C85 C86 C87 C77 166.6(8) . . . . ?
O4 S2 C15 C16 -129.6(9) . . . . ?
O4 S2 C15 C14 64.3(10) . . . . ?
O4 S2 C17 C22 159.0(8) . . . . ?
O4 S2 C17 C18 -19.3(10) . . . . ?
C88 C83 C82 O19 175.5(9) . . . . ?
C88 C83 C82 N2 -1.7(14) . . . . ?
C88 C80 C81 N2 -11.4(15) . . . . ?
C88 C80 C81 O20 172.2(11) . . . . ?
C88 C80 C79 C78 -3.6(16) . . . . ?
C88 C87 C77 C78 -10.2(13) . . . . ?
C88 C87 C77 C70 171.3(8) . . . . ?
C78 S8A C95A C100 -135(3) . . . . ?
C78 S8A C95A C96A 50(2) . . . . ?
C33 C32 C10 C11 -25.7(12) . . . . ?
C33 C32 C10 C9 151.4(9) . . . . ?
C93 C92 C91 C90 -0.6(19) . . . . ?
C84 C85 C86 C72 -163.6(9) . . . . ?
C84 C85 C86 C87 12.1(13) . . . . ?
C84 C83 C82 O19 -7.7(15) . . . . ?
C84 C83 C82 N2 175.1(9) . . . . ?
C15 S2 C17 C22 -86.1(9) . . . . ?
C15 S2 C17 C18 95.7(9) . . . . ?
C15 C16 C11 C12 -20.2(14) . . . . ?
C15 C16 C11 C10 159.2(9) . . . . ?
C15 C16 C7 S1 35.5(14) . . . . ?
C15 C16 C7 C8 -163.3(10) . . . . ?
C15 C14 C13 C12 -7.9(19) . . . . ?
C39 C38 C37 C36 1.7(18) . . . . ?
C72 C86 C87 C88 163.1(8) . . . . ?
C72 C86 C87 C77 -17.4(13) . . . . ?
C76 C67 C68 C69 -3.4(16) . . . . ?
C16 C15 C14 C13 4.6(18) . . . . ?
C16 C11 C12 C23 -162.9(9) . . . . ?
C16 C11 C12 C13 17.4(15) . . . . ?
C16 C11 C10 C32 -171.0(8) . . . . ?
C16 C11 C10 C9 11.7(14) . . . . ?
C67 S5 C61 C66 -95.6(8) . . . . ?
C67 S5 C61 C62 88.5(8) . . . . ?
C67 C76 C71 C72 -160.5(9) . . . . ?
C67 C76 C71 C70 20.3(13) . . . . ?
C67 C76 C75 S6 -36.6(14) . . . . ?
C67 C76 C75 C74 165.6(10) . . . . ?
C90 C89 C94 C93 1.6(15) . . . . ?
C83 C88 C80 C81 3.4(14) . . . . ?
C83 C88 C80 C79 -176.9(9) . . . . ?
C83 C88 C87 C86 3.2(13) . . . . ?
C83 C88 C87 C77 -176.3(8) . . . . ?
C70 C69 C68 C67 6.7(17) . . . . ?
C82 N2 C81 O20 -170.3(11) . . . . ?
C82 N2 C81 C80 13.1(16) . . . . ?
C82 N2 C101 C102 -81(3) . . . . ?
C82 N2 C1B C1E -99(2) . . . . ?
C31 S3 C35 C36 131.7(8) . . . . ?
C31 S3 C35 C40 -50.6(9) . . . . ?
C31 C32 C10 C11 157.9(9) . . . . ?
C31 C32 C10 C9 -25.0(14) . . . . ?
C11 C16 C7 S1 -144.0(8) . . . . ?
C11 C16 C7 C8 17.2(14) . . . . ?
C11 C12 C23 C33 -26.4(14) . . . . ?
C11 C12 C23 C24 153.5(10) . . . . ?
C11 C12 C13 C14 -3.0(17) . . . . ?
C73 C74 C75 S6 -159.0(8) . . . . ?
C73 C74 C75 C76 -0.1(15) . . . . ?
C73 C72 C71 C76 -10.5(14) . . . . ?
C73 C72 C71 C70 168.8(9) . . . . ?
C73 C72 C86 C85 23.7(15) . . . . ?
C73 C72 C86 C87 -152.0(9) . . . . ?
C80 C88 C83 C84 -173.6(9) . . . . ?
C80 C88 C83 C82 3.2(14) . . . . ?
C80 C88 C87 C86 -174.9(9) . . . . ?
C80 C88 C87 C77 5.5(13) . . . . ?
C55 S6 C75 C74 44.3(9) . . . . ?
C55 S6 C75 C76 -114.9(8) . . . . ?
C55 C60 C59 C58 2.1(17) . . . . ?
C32 C33 C34 C29 -5.9(13) . . . . ?
C32 C33 C34 C26 176.4(9) . . . . ?
C32 C33 C23 C12 9.0(13) . . . . ?
C32 C33 C23 C24 -170.9(9) . . . . ?
C32 C31 C30 C29 1.8(13) . . . . ?
C89 S7 C85 C84 -146.6(6) . . . . ?
C89 S7 C85 C86 30.7(9) . . . . ?
C89 C90 C91 C92 0.3(18) . . . . ?
C35 S3 C31 C32 -30.3(9) . . . . ?
C35 S3 C31 C30 146.8(6) . . . . ?
C35 C36 C37 C38 0.6(18) . . . . ?
C71 C72 C73 C74 -4.7(14) . . . . ?
C71 C72 C86 C85 -158.0(9) . . . . ?
C71 C72 C86 C87 26.3(13) . . . . ?
C71 C76 C67 S5 154.5(7) . . . . ?
C71 C76 C67 C68 -10.1(15) . . . . ?
C71 C76 C75 S6 143.7(7) . . . . ?
C71 C76 C75 C74 -14.1(14) . . . . ?
C71 C70 C77 C78 -153.4(10) . . . . ?
C71 C70 C77 C87 25.0(13) . . . . ?
C71 C70 C69 C68 3.7(16) . . . . ?
C66 C61 C62 C63 2.7(14) . . . . ?
C66 C65 C64 C63 -2(2) . . . . ?
C34 C33 C32 C31 14.4(13) . . . . ?
C34 C33 C32 C10 -162.4(8) . . . . ?
C34 C33 C23 C12 -172.0(8) . . . . ?
C34 C33 C23 C24 8.1(13) . . . . ?
C34 C29 C30 C31 7.2(13) . . . . ?
C34 C29 C28 O9 -172.5(9) . . . . ?
C34 C29 C28 N1 6.8(13) . . . . ?
C34 C26 C25 C24 5.5(16) . . . . ?
C34 C26 C27 N1 10.7(15) . . . . ?
C34 C26 C27 O10 -172.1(11) . . . . ?
C61 S5 C67 C76 -114.3(9) . . . . ?
C61 S5 C67 C68 51.1(9) . . . . ?
C61 C66 C65 C64 2.1(17) . . . . ?
C61 C62 C63 C64 -2.1(15) . . . . ?
C40 C39 C38 C37 -4.3(18) . . . . ?
C86 C85 C84 C83 -1.0(13) . . . . ?
C86 C72 C73 C74 173.6(9) . . . . ?
C86 C72 C71 C76 171.1(9) . . . . ?
C86 C72 C71 C70 -9.6(14) . . . . ?
C86 C87 C77 C78 170.3(9) . . . . ?
C86 C87 C77 C70 -8.2(13) . . . . ?
C87 C88 C83 C84 8.2(13) . . . . ?
C87 C88 C83 C82 -174.9(8) . . . . ?
C87 C88 C80 C81 -178.4(9) . . . . ?
C87 C88 C80 C79 1.3(14) . . . . ?
C12 C11 C10 C32 8.4(14) . . . . ?
C12 C11 C10 C9 -168.8(9) . . . . ?
C94 C93 C92 C91 1.4(18) . . . . ?
C1 S1 C7 C16 116.2(9) . . . . ?
C1 S1 C7 C8 -46.3(9) . . . . ?
C1 C6 C5 C4 -1.8(18) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C77 C78 C79 C80 -1.3(16) . . . . ?
C77 C78 S8B C95B 30.1(17) . . . . ?
C77 C78 S8B O17B 149.9(14) . . . . ?
C77 C78 S8B O18B -78.8(16) . . . . ?
C77 C70 C71 C72 -16.4(14) . . . . ?
C77 C70 C71 C76 162.9(8) . . . . ?
C77 C70 C69 C68 -176.3(10) . . . . ?
C30 C29 C34 C33 -5.1(13) . . . . ?
C30 C29 C34 C26 172.6(9) . . . . ?
C30 C29 C28 O9 5.6(14) . . . . ?
C30 C29 C28 N1 -175.2(9) . . . . ?
C30 C31 C32 C33 -12.3(12) . . . . ?
C30 C31 C32 C10 164.2(8) . . . . ?
C81 N2 C82 O19 175.9(10) . . . . ?
C81 N2 C82 C83 -6.9(15) . . . . ?
C81 N2 C101 C102 109(3) . . . . ?
C81 N2 C1B C1E 91(2) . . . . ?
C81 C80 C79 C78 176.1(10) . . . . ?
C6 C1 C2 C3 -1.9(17) . . . . ?
C28 N1 C27 O10 169.1(11) . . . . ?
C28 N1 C27 C26 -13.6(15) . . . . ?
C28 N1 C47B C48B 109(3) . . . . ?
C28 N1 C47A C48A 103(4) . . . . ?
C28 C29 C34 C33 172.9(8) . . . . ?
C28 C29 C34 C26 -9.4(13) . . . . ?
C28 C29 C30 C31 -170.8(8) . . . . ?
C75 S6 C55 C60 -93.4(8) . . . . ?
C75 S6 C55 C56 84.5(9) . . . . ?
C75 C74 C73 C72 10.0(15) . . . . ?
C75 C76 C67 S5 -25.1(15) . . . . ?
C75 C76 C67 C68 170.3(10) . . . . ?
C75 C76 C71 C72 19.2(13) . . . . ?
C75 C76 C71 C70 -160.1(9) . . . . ?
C60 C55 C56 C57 1.4(17) . . . . ?
C17 S2 C15 C16 117.0(9) . . . . ?
C17 S2 C15 C14 -49.1(10) . . . . ?
C17 C22 C21 C20 -0.7(16) . . . . ?
C17 C18 C19 C20 -2.3(17) . . . . ?
O17A S8A C78 C77 157.1(12) . . . . ?
O17A S8A C78 C79 -25.4(13) . . . . ?
O17A S8A C78 S8B 69(2) . . . . ?
O17A S8A C95A C100 108(3) . . . . ?
O17A S8A C95A C96A -67(2) . . . . ?
C92 C93 C94 C89 -1.9(16) . . . . ?
O18A S8A C78 C77 -76.8(13) . . . . ?
O18A S8A C78 C79 100.7(11) . . . . ?
O18A S8A C78 S8B -165(2) . . . . ?
O18A S8A C95A C100 -11(3) . . . . ?
O18A S8A C95A C96A 173.7(19) . . . . ?
C79 C78 C77 C70 -173.4(9) . . . . ?
C79 C78 C77 C87 8.2(14) . . . . ?
C79 C78 S8B C95B -137.4(14) . . . . ?
C79 C78 S8B O17B -17.6(15) . . . . ?
C79 C78 S8B O18B 113.7(15) . . . . ?
C79 C80 C81 N2 168.9(10) . . . . ?
C79 C80 C81 O20 -7.5(17) . . . . ?
C24 S4B C41A C46A -59(2) . . . . ?
C24 S4B C41A C42A 127(2) . . . . ?
C38 C39 C40 C35 4.5(18) . . . . ?
C25 C26 C34 C33 -4.3(15) . . . . ?
C25 C26 C34 C29 178.1(10) . . . . ?
C25 C26 C27 N1 -167.0(10) . . . . ?
C25 C26 C27 O10 10.2(17) . . . . ?
C25 C24 C23 C33 -7.1(15) . . . . ?
C25 C24 C23 C12 173.0(10) . . . . ?
C25 C24 S4B O8A -106.7(11) . . . . ?
C25 C24 S4B O7A 27.6(12) . . . . ?
C25 C24 S4B C41A 133.3(11) . . . . ?
C25 C24 S4A O8B -112.5(10) . . . . ?
C25 C24 S4A O7B 17.1(13) . . . . ?
C25 C24 S4A C41B 129.4(12) . . . . ?
C58 C57 C56 C55 -0.6(19) . . . . ?
C27 N1 C28 O9 -175.5(10) . . . . ?
C27 N1 C28 C29 5.3(15) . . . . ?
C27 N1 C47B C48B -75(3) . . . . ?
C27 N1 C47A C48A -88(3) . . . . ?
C27 C26 C34 C33 178.1(9) . . . . ?
C27 C26 C34 C29 0.5(14) . . . . ?
C27 C26 C25 C24 -176.8(9) . . . . ?
C23 C33 C32 C31 -166.7(8) . . . . ?
C23 C33 C32 C10 16.6(13) . . . . ?
C23 C33 C34 C29 175.1(8) . . . . ?
C23 C33 C34 C26 -2.6(13) . . . . ?
C23 C12 C13 C14 177.3(11) . . . . ?
C23 C24 C25 C26 0.3(16) . . . . ?
C23 C24 S4B O8A 70.7(14) . . . . ?
C23 C24 S4B O7A -155.0(12) . . . . ?
C23 C24 S4B C41A -49.3(14) . . . . ?
C23 C24 S4A O8B 82.9(12) . . . . ?
C23 C24 S4A O7B -147.6(13) . . . . ?
C23 C24 S4A C41B -35.3(14) . . . . ?
C69 C70 C71 C72 163.6(9) . . . . ?
C69 C70 C71 C76 -17.1(14) . . . . ?
C69 C70 C77 C78 26.6(16) . . . . ?
C69 C70 C77 C87 -155.0(10) . . . . ?
C22 C17 C18 C19 2.3(16) . . . . ?
C22 C21 C20 C19 0.6(19) . . . . ?
C2 C1 C6 C5 2.4(16) . . . . ?
C65 C66 C61 S5 -178.2(8) . . . . ?
C65 C66 C61 C62 -2.6(15) . . . . ?
C18 C17 C22 C21 -0.7(15) . . . . ?
C62 C63 C64 C65 1.7(19) . . . . ?
C14 C15 C16 C11 9.2(15) . . . . ?
C14 C15 C16 C7 -170.4(11) . . . . ?
C91 C90 C89 S7 -179.3(9) . . . . ?
C91 C90 C89 C94 -0.8(16) . . . . ?
C95B C96B C97B C98B -3(5) . . . . ?
C37 C36 C35 S3 177.3(9) . . . . ?
C37 C36 C35 C40 -0.4(17) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C21 C20 C19 C18 0.9(18) . . . . ?
C56 C55 C60 C59 -2.2(16) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C13 C12 C23 C33 153.3(10) . . . . ?
C13 C12 C23 C24 -26.8(17) . . . . ?
C59 C58 C57 C56 1(2) . . . . ?
C100 C95A C96A C97A 6(4) . . . . ?
C100 C99A C98A C97A 4(5) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C98B C99B C1A C95B -2(6) . . . . ?
C96B C95B C1A C99B 0(5) . . . . ?
C96B C95B S8B C78 67(2) . . . . ?
C96B C95B S8B O17B -47(3) . . . . ?
C96B C95B S8B O18B -180(2) . . . . ?
C99B C98B C97B C96B 1(5) . . . . ?
C8 C9 C10 C11 2.8(14) . . . . ?
C8 C9 C10 C32 -174.3(9) . . . . ?
C9 C8 C7 S1 159.6(8) . . . . ?
C9 C8 C7 C16 -3.0(15) . . . . ?
C10 C11 C12 C23 17.6(15) . . . . ?
C10 C11 C12 C13 -162.0(10) . . . . ?
C7 S1 C1 C6 94.8(9) . . . . ?
C7 S1 C1 C2 -83.0(9) . . . . ?
C7 C16 C11 C12 159.3(9) . . . . ?
C7 C16 C11 C10 -21.2(13) . . . . ?
C7 C8 C9 C10 -7.3(15) . . . . ?
C97B C98B C99B C1A 2(5) . . . . ?
C95A S8A C78 C77 37.8(16) . . . . ?
C95A S8A C78 C79 -144.7(13) . . . . ?
C95A S8A C78 S8B -50(2) . . . . ?
C95A C100 C99A C98A -5(4) . . . . ?
C1A C95B C96B C97B 3(4) . . . . ?
C1A C95B S8B C78 -122(3) . . . . ?
C1A C95B S8B O17B 124(3) . . . . ?
C1A C95B S8B O18B -8(3) . . . . ?
C99A C100 C95A S8A -174(2) . . . . ?
C99A C100 C95A C96A 0(5) . . . . ?
C99A C98A C97A C96A 1(5) . . . . ?
C98A C97A C96A C95A -6(4) . . . . ?
S8B C78 C77 C70 20.1(16) . . . . ?
S8B C78 C77 C87 -158.3(9) . . . . ?
S8B C78 C79 C80 167.1(10) . . . . ?
S8B C95B C96B C97B 175(3) . . . . ?
S8B C95B C1A C99B -171(4) . . . . ?
S4B C24 C25 C26 178.0(9) . . . . ?
S4B C24 C23 C33 175.8(9) . . . . ?
S4B C24 C23 C12 -4.1(17) . . . . ?
S4B C24 S4A O8B -32.1(12) . . . . ?
S4B C24 S4A O7B 97.4(16) . . . . ?
S4B C24 S4A C41B -150.3(17) . . . . ?
S4B C41A C46A C45A 177(3) . . . . ?
S4B C41A C42A C43A -179(2) . . . . ?
C101 N2 C82 O19 5.1(17) . . . . ?
C101 N2 C82 C83 -177.7(14) . . . . ?
C101 N2 C81 O20 -1(2) . . . . ?
C101 N2 C81 C80 -177.6(16) . . . . ?
C101 N2 C1B C1E -93(7) . . . . ?
C101 C102 C103 C104 -147(3) . . . . ?
C101 C102 C105 C106 -58(4) . . . . ?
C102 C105 C106 C107 162(6) . . . . ?
C103 C102 C105 C106 121(4) . . . . ?
C1B N2 C82 O19 6.9(19) . . . . ?
C1B N2 C82 C83 -175.9(13) . . . . ?
C1B N2 C81 O20 0.1(17) . . . . ?
C1B N2 C81 C80 -176.5(12) . . . . ?
C1B N2 C101 C102 105(8) . . . . ?
C1B C1E C1F C1H -39(4) . . . . ?
C1C C1E C1F C1H 136(5) . . . . ?
C1D C1C C1E C1B 140(24) . . . . ?
C1D C1C C1E C1F -33(28) . . . . ?
C1E C1F C1H C1G 171(7) . . . . ?
C105 C102 C103 C104 34(6) . . . . ?
C108 C1G C1H C1F 142(6) . . . . ?
C51B C52B C53B C54B 179(4) . . . . ?
C51B C48B C47B N1 -57(5) . . . . ?
C49B C48B C47B N1 169(3) . . . . ?
C50B C49B C48B C51B 175(4) . . . . ?
C50B C49B C48B C47B -52(6) . . . . ?
C52B C51B C48B C49B -63(6) . . . . ?
C52B C51B C48B C47B 165(4) . . . . ?
C53A C52A C51A C48A 166(7) . . . . ?
C48B C51B C52B C53B -172(4) . . . . ?
C49A C48A C51A C52A -82(7) . . . . ?
C49A C48A C47A N1 -101(4) . . . . ?
C54A C53A C52A C51A 24(12) . . . . ?
C51A C48A C49A C50A 124(6) . . . . ?
C51A C48A C47A N1 -33(11) . . . . ?
C41B C46B C45B C44B 0(5) . . . . ?
C41B C42B C43B C44B -2(4) . . . . ?
C46B C41B C42B C43B 5(4) . . . . ?
C46B C41B S4A C24 -71(3) . . . . ?
C46B C41B S4A O8B 173(2) . . . . ?
C46B C41B S4A O7B 42(3) . . . . ?
C46B C45B C44B C43B 3(5) . . . . ?
C42B C41B C46B C45B -3(5) . . . . ?
C42B C41B S4A C24 120(2) . . . . ?
C42B C41B S4A O8B 4(3) . . . . ?
C42B C41B S4A O7B -127(2) . . . . ?
C42B C43B C44B C45B -2(5) . . . . ?
O8A S4B C41A C46A 180(2) . . . . ?
O8A S4B C41A C42A 6(3) . . . . ?
S4A C24 C25 C26 -165.3(9) . . . . ?
S4A C24 C23 C33 156.4(8) . . . . ?
S4A C24 C23 C12 -23.5(15) . . . . ?
S4A C24 S4B O8A 147.8(17) . . . . ?
S4A C24 S4B O7A -77.9(14) . . . . ?
S4A C24 S4B C41A 27.9(13) . . . . ?
S4A C41B C46B C45B -173(3) . . . . ?
S4A C41B C42B C43B 174(2) . . . . ?
O7A S4B C41A C46A 51(2) . . . . ?
O7A S4B C41A C42A -123(2) . . . . ?
C41A C46A C45A C44A 2(5) . . . . ?
C46A C41A C42A C43A 7(4) . . . . ?
C46A C45A C44A C43A 6(5) . . . . ?
C45A C44A C43A C42A -8(5) . . . . ?
C44A C43A C42A C41A 2(5) . . . . ?
C42A C41A C46A C45A -9(5) . . . . ?
C1I C107 C106 C105 -17(10) . . . . ?
C47B N1 C28 O9 0.4(16) . . . . ?
C47B N1 C28 C29 -178.8(11) . . . . ?
C47B N1 C27 O10 -6.6(18) . . . . ?
C47B N1 C27 C26 170.7(11) . . . . ?
C47B N1 C47A C48A 74(3) . . . . ?
C47A N1 C28 O9 -9(2) . . . . ?
C47A N1 C28 C29 171.5(15) . . . . ?
C47A N1 C27 O10 0.0(17) . . . . ?
C47A N1 C27 C26 177.3(12) . . . . ?
C47A N1 C47B C48B -95(5) . . . . ?
C47A C48A C49A C50A -90(6) . . . . ?
C47A C48A C51A C52A -143(8) . . . . ?

# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_pmis4o8_f1_sq       
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.227 Report
RESPONSE: The crystal quality was unsatisfactory, but better quality 
crystal could not be grown even after several attempts. The solvent of 
crystallisation could not be modelled. Further, there are four 
disordered centres in the structure.
Further cycles of refinement were making the refinement unstable.
The present structure solution confirms the bond connectivities and further 
characterisations have been provided. 
;
_vrf_PLAT080_pmis4o8_f1_sq       
;
PROBLEM: Maximum Shift/Error ............................       1.68 Why ? 
RESPONSE: The crystal quality was unsatisfactory, but better quality 
crystal could not be grown even after several attempts. The solvent of 
crystallisation could not be modelled. Further, there are four 
disordered centres in the structure.
Further cycles of refinement were making the refinement unstable.
The present structure solution confirms the bond connectivities and further 
characterisations have been provided. 
;
_vrf_PLAT084_pmis4o8_f1_sq       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: The crystal quality was unsatisfactory, but better quality 
crystal could not be grown even after several attempts. The solvent of 
crystallisation could not be modelled. Further, there are four 
disordered centres in the structure.
Further cycles of refinement were making the refinement unstable.
The present structure solution confirms the bond connectivities and further 
characterisations have been provided. 
;
_vrf_PLAT097_pmis4o8_f1_sq       
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.64 eA-3  
RESPONSE: There are four disordered centres in the structure.The disordered
parts have been refined isotropically.
1. C41 - C46 are disordered over two positions and have been
 isotropically refined with 0.58(2) and 0.42(2) occupancies. 
2. C95 - C100 are disordered over two positions and have been 
isotropically refined with 0.40(2) and 0.60(2) occupancies. 
3. Atoms C48 - C54 are disordered over two positions and have 
been refined with occupancies 0.56(2) and 0.44(2) occupancies. 
DFIX restraint was used to fix the C-C bond distance to 1.54.
4. Atoms C101 - C108 are disordered over two positions and have 
been refined with occupancies 0.54(2) and 0.46(2) occupancies. 
DFIX restraint was used to fix the C-C bond distance to 1.54.
5. The disordered solvent molecule could not be modelled from 
the weak diffraction data, and the electron density for the 
same was treated with SQUEEZE routine of PLATON.
;
_vrf_PLAT201_pmis4o8_f1_sq       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         17 Report
RESPONSE: There are four disordered centres in the structure.The disordered
parts have been refined isotropically.
1. C41 - C46 are disordered over two positions and have been
 isotropically refined with 0.58(2) and 0.42(2) occupancies. 
2. C95 - C100 are disordered over two positions and have been 
isotropically refined with 0.40(2) and 0.60(2) occupancies. 
3. Atoms C48 - C54 are disordered over two positions and have 
been refined with occupancies 0.56(2) and 0.44(2) occupancies. 
DFIX restraint was used to fix the C-C bond distance to 1.54.
4. Atoms C101 - C108 are disordered over two positions and have 
been refined with occupancies 0.54(2) and 0.46(2) occupancies. 
DFIX restraint was used to fix the C-C bond distance to 1.54.
5. The disordered solvent molecule could not be modelled from 
the weak diffraction data, and the electron density for the 
same was treated with SQUEEZE routine of PLATON.
;
_vrf_PLAT220_pmis4o8_f1_sq       
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.0 Ratio 
RESPONSE: There are four disordered centres in the structure.The disordered
parts have been refined isotropically.
;
_vrf_PLAT221_pmis4o8_f1_sq       
;
PROBLEM: Solv./Anion  Resd 2  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: 
There are four disordered centres in the structure.The disordered
parts have been refined isotropically.
;
_vrf_PLAT332_pmis4o8_f1_sq       
;
PROBLEM: Large Phenyl C-C Range     C95A      -C100     .       0.28 Ang.  
RESPONSE: C95 - C100 are disordered over two positions and have been 
isotropically refined with 0.40(2) and 0.60(2) occupancies.
;
_vrf_PLAT340_pmis4o8_f1_sq       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01541 Ang.  
RESPONSE: There are four disordered centres in the structure.The disordered
parts have been refined isotropically.
;
_vrf_PLAT601_pmis4o8_f1_sq       
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        351 Ang**3
RESPONSE: The disordered solvent molecule could not be modelled from 
the weak diffraction data, and the electron density for the 
same was treated with SQUEEZE routine of PLATON.
;
_vrf_RINTA01_pmis4o8_f1_sq       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal quality was unsatisfactory, but better quality 
crystal could not be grown even after several attempts. The solvent of 
crystallisation could not be modelled. Further, there are four 
disordered centres in the structure.
Further cycles of refinement were making the refinement unstable.
The present structure solution confirms the bond connectivities and further 
characterisations have been provided. 
;
# start Validation Reply Form
_vrf_SHFSU01_pmis4o8_f1_sq       
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The crystal quality was unsatisfactory, but better quality 
crystal could not be grown even after several attempts. The solvent of 
crystallisation could not be modelled. Further, there are four 
disordered centres in the structure.
Further cycles of refinement were making the refinement unstable.
The present structure solution confirms the bond connectivities and further 
characterisations have been provided. 
;
