# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Kyu-Sung Jeong'
_publ_contact_author_email       KSJEONG@YONSEI.AC.KR

_publ_section_title              
;
Selective Sulfate Binding Induces Helical
Folding of an Indolocarbazole Oligomer in Solution and Solid
State
;
loop_
_publ_author_name
'Kyu-Sung Jeong'
'Hemraj Juwarker'
'Jun-il Kim'
'Myoung Lahb'
'Xinfang Liu'

# Attachment 'p9_20mo.cif'

data_p9_20mo
_database_code_depnum_ccdc_archive 'CCDC 727661'
#TrackingRef 'p9_20mo.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H188 N8 O12 S'
_chemical_formula_weight         2159.00

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.123(4)
_cell_length_b                   40.036(8)
_cell_length_c                   17.059(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.11(3)
_cell_angle_gamma                90.00
_cell_volume                     12369(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    398584
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      30.0

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4688
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9694
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      99(2)
_diffrn_radiation_wavelength     0.75000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         PAL
_diffrn_radiation_monochromator  'platinum coated silicon double crystal'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            108247
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         30.00
_reflns_number_total             30687
_reflns_number_gt                20072
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'WinGX SIR-92'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX

_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.
;

_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^)+(0.1200P)^2^+12.6820P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30687
_refine_ls_number_parameters     1555
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2544
_refine_ls_wR_factor_gt          0.2193
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.88518(12) 0.39091(6) 0.62010(13) 0.0469(5) Uani 1 1 d D . .
H1 H 0.855(2) 0.3903(13) 0.580(2) 0.091(16) Uiso 1 1 d D . .
O2 O 0.58516(12) 0.33619(5) 0.31823(12) 0.0400(5) Uani 1 1 d . . .
H2 H 0.627(2) 0.3359(11) 0.354(3) 0.074(13) Uiso 1 1 d . . .
N1 N 0.59595(13) 0.40325(6) 0.59989(13) 0.0298(5) Uani 1 1 d . . .
H1N H 0.635(2) 0.4034(11) 0.578(2) 0.069(13) Uiso 1 1 d . . .
N2 N 0.54458(13) 0.40690(5) 0.41909(13) 0.0287(5) Uani 1 1 d . . .
H2N H 0.596(2) 0.4046(10) 0.418(2) 0.069(12) Uiso 1 1 d . . .
N3 N 0.80483(12) 0.39949(5) 0.26291(13) 0.0273(4) Uani 1 1 d . . .
H3N H 0.7789(16) 0.3914(7) 0.2988(18) 0.027(7) Uiso 1 1 d . . .
N4 N 0.92848(12) 0.36231(6) 0.37377(13) 0.0273(4) Uani 1 1 d . . .
H4N H 0.893(2) 0.3641(9) 0.403(2) 0.045(9) Uiso 1 1 d . . .
N5 N 0.79136(12) 0.31860(6) 0.64652(13) 0.0276(4) Uani 1 1 d . . .
H5N H 0.7825(18) 0.3277(8) 0.599(2) 0.042(9) Uiso 1 1 d . . .
N6 N 0.61695(12) 0.31940(5) 0.61215(13) 0.0264(4) Uani 1 1 d . . .
H6N H 0.6364(17) 0.3262(8) 0.572(2) 0.036(8) Uiso 1 1 d . . .
C1 C 0.86048(16) 0.41306(8) 0.67961(18) 0.0409(7) Uani 1 1 d . . .
C2 C 0.8646(2) 0.44897(10) 0.6517(3) 0.0644(11) Uani 1 1 d . . .
H2A H 0.9147 0.4538 0.6350 0.097 Uiso 1 1 calc R . .
H2B H 0.8525 0.4640 0.6947 0.097 Uiso 1 1 calc R . .
H2C H 0.8293 0.4523 0.6075 0.097 Uiso 1 1 calc R . .
C3 C 0.91195(18) 0.40667(10) 0.7500(2) 0.0503(8) Uani 1 1 d . . .
H3A H 0.9089 0.3831 0.7652 0.076 Uiso 1 1 calc R . .
H3B H 0.8975 0.4208 0.7938 0.076 Uiso 1 1 calc R . .
H3C H 0.9627 0.4120 0.7365 0.076 Uiso 1 1 calc R . .
C4 C 0.78323(16) 0.40569(8) 0.70011(16) 0.0372(6) Uani 1 1 d . . .
C5 C 0.72106(16) 0.40188(7) 0.71950(16) 0.0343(6) Uani 1 1 d . . .
C6 C 0.64500(15) 0.39851(7) 0.73838(16) 0.0321(6) Uani 1 1 d . . .
C7 C 0.62304(17) 0.39446(7) 0.81570(16) 0.0356(6) Uani 1 1 d . . .
H7 H 0.6600 0.3931 0.8566 0.043 Uiso 1 1 calc R . .
C8 C 0.54864(17) 0.39239(7) 0.83503(16) 0.0352(6) Uani 1 1 d . . .
C9 C 0.49453(16) 0.39458(7) 0.77490(17) 0.0353(6) Uani 1 1 d . . .
H9 H 0.4439 0.3936 0.7871 0.042 Uiso 1 1 calc R . .
C10 C 0.51403(15) 0.39821(6) 0.69697(16) 0.0315(6) Uani 1 1 d . . .
C11 C 0.47287(15) 0.40063(6) 0.62265(16) 0.0302(5) Uani 1 1 d . . .
C12 C 0.39711(15) 0.40022(7) 0.60112(16) 0.0331(6) Uani 1 1 d . . .
H12 H 0.3616 0.3979 0.6404 0.040 Uiso 1 1 calc R . .
C13 C 0.37418(15) 0.40313(7) 0.52365(16) 0.0312(5) Uani 1 1 d . . .
H13 H 0.3230 0.4034 0.5093 0.037 Uiso 1 1 calc R . .
C14 C 0.42771(14) 0.40570(6) 0.46539(16) 0.0294(5) Uani 1 1 d . . .
C15 C 0.42303(14) 0.40769(6) 0.38067(16) 0.0294(5) Uani 1 1 d . . .
C16 C 0.36414(14) 0.40957(7) 0.32570(16) 0.0320(6) Uani 1 1 d . . .
H16 H 0.3149 0.4100 0.3430 0.038 Uiso 1 1 calc R . .
C17 C 0.37681(14) 0.41083(7) 0.24571(16) 0.0324(6) Uani 1 1 d . . .
C18 C 0.44987(14) 0.41047(7) 0.22186(16) 0.0319(6) Uani 1 1 d . . .
H18 H 0.4586 0.4112 0.1673 0.038 Uiso 1 1 calc R . .
C19 C 0.51074(14) 0.40906(6) 0.27486(16) 0.0292(5) Uani 1 1 d . . .
C20 C 0.49618(14) 0.40759(6) 0.35491(15) 0.0281(5) Uani 1 1 d . . .
C21 C 0.50338(14) 0.40541(6) 0.48595(15) 0.0282(5) Uani 1 1 d . . .
C22 C 0.52628(14) 0.40335(6) 0.56485(15) 0.0285(5) Uani 1 1 d . . .
C23 C 0.58940(15) 0.39988(6) 0.67955(16) 0.0304(5) Uani 1 1 d . . .
C24 C 0.52642(18) 0.38840(8) 0.92093(17) 0.0404(7) Uani 1 1 d . . .
C25 C 0.5936(2) 0.38174(10) 0.97765(19) 0.0538(9) Uani 1 1 d . . .
H25A H 0.6263 0.4012 0.9785 0.081 Uiso 1 1 calc R . .
H25B H 0.6206 0.3621 0.9597 0.081 Uiso 1 1 calc R . .
H25C H 0.5763 0.3776 1.0305 0.081 Uiso 1 1 calc R . .
C26 C 0.4886(2) 0.42028(9) 0.9471(2) 0.0534(9) Uani 1 1 d . . .
H26A H 0.4440 0.4241 0.9141 0.080 Uiso 1 1 calc R . .
H26B H 0.5224 0.4392 0.9421 0.080 Uiso 1 1 calc R . .
H26C H 0.4752 0.4180 1.0020 0.080 Uiso 1 1 calc R . .
C27 C 0.4742(2) 0.35870(9) 0.9284(2) 0.0561(9) Uani 1 1 d . . .
H27A H 0.4612 0.3561 0.9834 0.084 Uiso 1 1 calc R . .
H27B H 0.4986 0.3383 0.9108 0.084 Uiso 1 1 calc R . .
H27C H 0.4293 0.3626 0.8960 0.084 Uiso 1 1 calc R . .
C32 C 0.31106(15) 0.41266(9) 0.18645(18) 0.0412(7) Uani 1 1 d . . .
C33 C 0.2653(2) 0.44405(12) 0.2026(2) 0.0657(12) Uani 1 1 d . . .
H33A H 0.2212 0.4443 0.1677 0.099 Uiso 1 1 calc R . .
H33B H 0.2951 0.4640 0.1933 0.099 Uiso 1 1 calc R . .
H33C H 0.2505 0.4439 0.2573 0.099 Uiso 1 1 calc R . .
C34 C 0.2625(2) 0.38205(12) 0.1961(2) 0.0655(12) Uani 1 1 d . . .
H34A H 0.2910 0.3619 0.1853 0.098 Uiso 1 1 calc R . .
H34B H 0.2197 0.3834 0.1594 0.098 Uiso 1 1 calc R . .
H34C H 0.2456 0.3812 0.2500 0.098 Uiso 1 1 calc R . .
C35 C 0.33493(17) 0.41411(9) 0.10190(18) 0.0437(7) Uani 1 1 d . . .
H35A H 0.3633 0.3940 0.0901 0.066 Uiso 1 1 calc R . .
H35B H 0.3657 0.4339 0.0947 0.066 Uiso 1 1 calc R . .
H35C H 0.2911 0.4154 0.0665 0.066 Uiso 1 1 calc R . .
C36 C 0.58357(14) 0.41127(7) 0.24533(15) 0.0294(5) Uani 1 1 d . . .
C37 C 0.64172(14) 0.41622(6) 0.21612(15) 0.0291(5) Uani 1 1 d . . .
C38 C 0.70566(14) 0.42633(6) 0.17537(15) 0.0287(5) Uani 1 1 d . . .
C39 C 0.69682(14) 0.44607(7) 0.10743(16) 0.0321(6) Uani 1 1 d . . .
H39 H 0.6482 0.4523 0.0907 0.039 Uiso 1 1 calc R . .
C40 C 0.75566(15) 0.45701(7) 0.06317(17) 0.0341(6) Uani 1 1 d . . .
C41 C 0.82662(15) 0.44683(7) 0.08587(16) 0.0336(6) Uani 1 1 d . . .
H41 H 0.8674 0.4533 0.0560 0.040 Uiso 1 1 calc R . .
C42 C 0.83783(14) 0.42705(7) 0.15271(16) 0.0299(5) Uani 1 1 d . . .
C43 C 0.90314(14) 0.41186(7) 0.18777(16) 0.0303(5) Uani 1 1 d . . .
C44 C 0.97590(14) 0.40948(7) 0.16239(16) 0.0341(6) Uani 1 1 d . . .
H44 H 0.9899 0.4208 0.1164 0.041 Uiso 1 1 calc R . .
C45 C 1.02652(14) 0.39055(7) 0.20476(16) 0.0331(6) Uani 1 1 d . . .
H45 H 1.0753 0.3879 0.1872 0.040 Uiso 1 1 calc R . .
C46 C 1.00508(14) 0.37511(7) 0.27474(15) 0.0292(5) Uani 1 1 d . . .
C47 C 1.04504(14) 0.35439(7) 0.33103(15) 0.0287(5) Uani 1 1 d . . .
C48 C 1.11630(14) 0.34177(7) 0.33462(15) 0.0303(5) Uani 1 1 d . . .
H48 H 1.1486 0.3464 0.2933 0.036 Uiso 1 1 calc R . .
C49 C 1.14117(14) 0.32238(7) 0.39823(15) 0.0298(5) Uani 1 1 d . . .
C50 C 1.09196(14) 0.31692(7) 0.45848(15) 0.0304(5) Uani 1 1 d . . .
H50 H 1.1085 0.3040 0.5024 0.036 Uiso 1 1 calc R . .
C51 C 1.02017(14) 0.32940(7) 0.45734(15) 0.0286(5) Uani 1 1 d . . .
C52 C 0.99609(13) 0.34771(7) 0.39165(14) 0.0273(5) Uani 1 1 d . . .
C53 C 0.93352(14) 0.37873(6) 0.30287(15) 0.0278(5) Uani 1 1 d . . .
C54 C 0.88023(13) 0.39585(6) 0.25634(15) 0.0278(5) Uani 1 1 d . . .
C55 C 0.77818(14) 0.41772(6) 0.19900(15) 0.0278(5) Uani 1 1 d . . .
C56 C 0.74455(16) 0.47977(8) -0.00879(18) 0.0408(7) Uani 1 1 d . . .
C57 C 0.7917(2) 0.51139(9) 0.0036(2) 0.0529(8) Uani 1 1 d . . .
H57A H 0.7851 0.5261 -0.0421 0.079 Uiso 1 1 calc R . .
H57B H 0.8438 0.5051 0.0102 0.079 Uiso 1 1 calc R . .
H57C H 0.7761 0.5232 0.0506 0.079 Uiso 1 1 calc R . .
C58 C 0.6645(2) 0.48994(12) -0.0238(3) 0.0766(14) Uani 1 1 d . . .
H58A H 0.6607 0.5045 -0.0700 0.115 Uiso 1 1 calc R . .
H58B H 0.6469 0.5020 0.0219 0.115 Uiso 1 1 calc R . .
H58C H 0.6342 0.4699 -0.0331 0.115 Uiso 1 1 calc R . .
C59 C 0.7712(2) 0.46148(10) -0.0816(2) 0.0570(9) Uani 1 1 d . . .
H59A H 0.7396 0.4420 -0.0924 0.086 Uiso 1 1 calc R . .
H59B H 0.8223 0.4541 -0.0720 0.086 Uiso 1 1 calc R . .
H59C H 0.7686 0.4766 -0.1267 0.086 Uiso 1 1 calc R . .
C60 C 1.22091(14) 0.30937(7) 0.40344(16) 0.0313(6) Uani 1 1 d . . .
C61 C 1.24225(17) 0.29457(9) 0.32486(18) 0.0463(8) Uani 1 1 d . . .
H61A H 1.2923 0.2853 0.3298 0.069 Uiso 1 1 calc R . .
H61B H 1.2407 0.3121 0.2847 0.069 Uiso 1 1 calc R . .
H61C H 1.2075 0.2768 0.3096 0.069 Uiso 1 1 calc R . .
C62 C 1.23211(17) 0.28227(8) 0.4658(2) 0.0453(7) Uani 1 1 d . . .
H62A H 1.2832 0.2743 0.4658 0.068 Uiso 1 1 calc R . .
H62B H 1.1984 0.2636 0.4541 0.068 Uiso 1 1 calc R . .
H62C H 1.2219 0.2915 0.5175 0.068 Uiso 1 1 calc R . .
C63 C 1.27204(16) 0.33844(8) 0.4255(2) 0.0431(7) Uani 1 1 d . . .
H63A H 1.2585 0.3476 0.4763 0.065 Uiso 1 1 calc R . .
H63B H 1.2672 0.3559 0.3853 0.065 Uiso 1 1 calc R . .
H63C H 1.3232 0.3305 0.4290 0.065 Uiso 1 1 calc R . .
C64 C 0.97716(14) 0.32434(7) 0.52516(15) 0.0302(5) Uani 1 1 d . . .
C65 C 0.95060(14) 0.32068(7) 0.58797(15) 0.0307(5) Uani 1 1 d . . .
C66 C 0.92972(14) 0.31575(7) 0.66694(15) 0.0297(5) Uani 1 1 d . . .
C67 C 0.98543(15) 0.31000(7) 0.72441(16) 0.0331(6) Uani 1 1 d . . .
H67 H 1.0354 0.3107 0.7094 0.040 Uiso 1 1 calc R . .
C68 C 0.97109(15) 0.30320(7) 0.80282(16) 0.0320(6) Uani 1 1 d . A .
C69 C 0.89777(15) 0.30260(7) 0.82478(15) 0.0315(6) Uani 1 1 d . . .
H69 H 0.8866 0.2981 0.8777 0.038 Uiso 1 1 calc R . .
C70 C 0.84033(14) 0.30866(7) 0.76922(15) 0.0292(5) Uani 1 1 d . . .
C71 C 0.76116(14) 0.30865(6) 0.77341(14) 0.0277(5) Uani 1 1 d . . .
C72 C 0.71288(15) 0.30287(7) 0.83529(15) 0.0297(5) Uani 1 1 d . . .
H72 H 0.7322 0.2987 0.8869 0.036 Uiso 1 1 calc R . .
C73 C 0.63807(15) 0.30326(6) 0.82036(15) 0.0289(5) Uani 1 1 d . . .
H73 H 0.6053 0.2994 0.8615 0.035 Uiso 1 1 calc R . .
C74 C 0.61005(14) 0.30949(6) 0.74357(14) 0.0265(5) Uani 1 1 d . . .
C75 C 0.53609(14) 0.31011(6) 0.70853(14) 0.0270(5) Uani 1 1 d . . .
C76 C 0.46636(14) 0.30512(6) 0.73843(15) 0.0290(5) Uani 1 1 d . . .
H76 H 0.4615 0.3010 0.7928 0.035 Uiso 1 1 calc R . .
C77 C 0.40388(15) 0.30624(7) 0.68858(16) 0.0316(6) Uani 1 1 d . . .
C78 C 0.41322(14) 0.31198(7) 0.60805(15) 0.0304(5) Uani 1 1 d . . .
H78 H 0.3706 0.3127 0.5740 0.036 Uiso 1 1 calc R . .
C79 C 0.48205(14) 0.31666(6) 0.57610(14) 0.0273(5) Uani 1 1 d . . .
C80 C 0.54355(14) 0.31619(6) 0.62804(14) 0.0258(5) Uani 1 1 d . . .
C81 C 0.65759(14) 0.31564(6) 0.68160(14) 0.0255(5) Uani 1 1 d . . .
C82 C 0.73380(14) 0.31521(6) 0.69669(14) 0.0270(5) Uani 1 1 d . . .
C83 C 0.85675(14) 0.31508(6) 0.69059(14) 0.0280(5) Uani 1 1 d . . .
C84 C 1.03355(15) 0.29578(8) 0.86349(16) 0.0380(6) Uani 1 1 d D . .
C85 C 1.0295(2) 0.32002(14) 0.9328(3) 0.0550(14) Uani 0.775(6) 1 d P A 1
C86 C 1.0236(2) 0.25944(12) 0.8953(3) 0.0541(13) Uani 0.775(6) 1 d P A 1
C87 C 1.1105(2) 0.29763(14) 0.8300(3) 0.0541(14) Uani 0.775(6) 1 d P A 1
C852 C 1.0796(10) 0.3285(3) 0.8696(12) 0.069(5) Uiso 0.225(6) 1 d PD A 2
C862 C 1.0074(8) 0.2851(4) 0.9438(6) 0.049(4) Uiso 0.225(6) 1 d PD A 2
C872 C 1.0828(10) 0.2692(5) 0.8292(10) 0.059(5) Uiso 0.225(6) 1 d P A 2
C88 C 0.32623(15) 0.30049(8) 0.71858(17) 0.0378(6) Uani 1 1 d . . .
C89 C 0.32692(18) 0.29623(10) 0.80771(18) 0.0500(8) Uani 1 1 d . . .
H89A H 0.3492 0.3160 0.8329 0.075 Uiso 1 1 calc R . .
H89B H 0.3558 0.2764 0.8226 0.075 Uiso 1 1 calc R . .
H89C H 0.2762 0.2936 0.8247 0.075 Uiso 1 1 calc R . .
C90 C 0.27674(19) 0.33005(10) 0.6956(2) 0.0579(10) Uani 1 1 d . . .
H90A H 0.2957 0.3503 0.7215 0.087 Uiso 1 1 calc R . .
H90B H 0.2264 0.3257 0.7120 0.087 Uiso 1 1 calc R . .
H90C H 0.2764 0.3331 0.6386 0.087 Uiso 1 1 calc R . .
C91 C 0.29452(18) 0.26832(9) 0.68204(19) 0.0493(8) Uani 1 1 d . . .
H91A H 0.2436 0.2653 0.6980 0.074 Uiso 1 1 calc R . .
H91B H 0.3245 0.2492 0.7000 0.074 Uiso 1 1 calc R . .
H91C H 0.2953 0.2699 0.6247 0.074 Uiso 1 1 calc R . .
C92 C 0.49342(14) 0.31918(6) 0.49350(15) 0.0288(5) Uani 1 1 d . . .
C93 C 0.51182(15) 0.31877(7) 0.42646(15) 0.0322(6) Uani 1 1 d . . .
C94 C 0.53324(16) 0.31246(7) 0.34469(15) 0.0326(6) Uani 1 1 d . . .
C95 C 0.46664(18) 0.31618(9) 0.28876(17) 0.0451(7) Uani 1 1 d . . .
H95A H 0.4457 0.3386 0.2941 0.068 Uiso 1 1 calc R . .
H95B H 0.4294 0.2994 0.3013 0.068 Uiso 1 1 calc R . .
H95C H 0.4818 0.3129 0.2348 0.068 Uiso 1 1 calc R . .
C96 C 0.5654(2) 0.27728(9) 0.3421(2) 0.0584(10) Uani 1 1 d . . .
H96A H 0.5776 0.2718 0.2881 0.088 Uiso 1 1 calc R . .
H96B H 0.5290 0.2612 0.3605 0.088 Uiso 1 1 calc R . .
H96C H 0.6102 0.2762 0.3760 0.088 Uiso 1 1 calc R . .
S1 S 0.73621(3) 0.371801(17) 0.45880(4) 0.02897(15) Uani 1 1 d . . .
O1S O 0.69184(10) 0.40153(5) 0.47624(12) 0.0387(5) Uani 1 1 d . B .
O2S O 0.81643(12) 0.38124(6) 0.47151(14) 0.0320(6) Uani 0.792(4) 1 d P B 1
O3S O 0.71966(13) 0.34346(7) 0.50735(14) 0.0349(7) Uani 0.792(4) 1 d P B 1
O4S O 0.72407(18) 0.36391(7) 0.37451(14) 0.0317(6) Uani 0.792(4) 1 d P B 1
O22S O 0.7854(5) 0.3663(2) 0.5262(5) 0.038(3) Uani 0.208(4) 1 d P B 2
O32S O 0.6755(5) 0.3428(2) 0.4652(5) 0.032(2) Uani 0.208(4) 1 d P B 2
O42S O 0.7679(7) 0.3672(3) 0.3856(5) 0.034(2) Uani 0.208(4) 1 d P B 2
N1C N 0.31831(14) 0.50101(6) 0.63670(15) 0.0405(6) Uani 1 1 d . . .
C1C C 0.34162(18) 0.48998(7) 0.55620(19) 0.0420(7) Uani 1 1 d . . .
H1C1 H 0.3728 0.4698 0.5624 0.050 Uiso 1 1 calc R . .
H1C2 H 0.2969 0.4836 0.5246 0.050 Uiso 1 1 calc R . .
C2C C 0.38375(18) 0.51593(8) 0.5110(2) 0.0454(7) Uani 1 1 d . . .
H2C1 H 0.4320 0.5202 0.5382 0.055 Uiso 1 1 calc R . .
H2C2 H 0.3556 0.5371 0.5094 0.055 Uiso 1 1 calc R . .
C3C C 0.39615(18) 0.50410(8) 0.4277(2) 0.0462(7) Uani 1 1 d . . .
H3C1 H 0.4330 0.5189 0.4039 0.055 Uiso 1 1 calc R . .
H3C2 H 0.4171 0.4813 0.4298 0.055 Uiso 1 1 calc R . .
C4C C 0.3266(2) 0.50369(13) 0.3750(2) 0.0685(11) Uani 1 1 d . . .
H4C1 H 0.2920 0.4871 0.3945 0.103 Uiso 1 1 calc R . .
H4C2 H 0.3394 0.4980 0.3214 0.103 Uiso 1 1 calc R . .
H4C3 H 0.3034 0.5258 0.3754 0.103 Uiso 1 1 calc R . .
C5C C 0.38497(16) 0.50994(7) 0.68965(19) 0.0401(7) Uani 1 1 d . . .
H5C1 H 0.4128 0.5279 0.6641 0.048 Uiso 1 1 calc R . .
H5C2 H 0.3670 0.5190 0.7394 0.048 Uiso 1 1 calc R . .
C6C C 0.43778(18) 0.48137(8) 0.7090(2) 0.0477(8) Uani 1 1 d . . .
H6C1 H 0.4543 0.4712 0.6597 0.057 Uiso 1 1 calc R . .
H6C2 H 0.4118 0.4640 0.7387 0.057 Uiso 1 1 calc R . .
C7C C 0.50474(18) 0.49368(9) 0.7575(2) 0.0519(8) Uani 1 1 d . . .
H7C1 H 0.5287 0.5119 0.7286 0.062 Uiso 1 1 calc R . .
H7C2 H 0.5408 0.4752 0.7635 0.062 Uiso 1 1 calc R . .
C8C C 0.48602(19) 0.50637(9) 0.8388(2) 0.0532(8) Uani 1 1 d . . .
H8C1 H 0.4556 0.5265 0.8335 0.080 Uiso 1 1 calc R . .
H8C2 H 0.5317 0.5116 0.8688 0.080 Uiso 1 1 calc R . .
H8C3 H 0.4587 0.4891 0.8663 0.080 Uiso 1 1 calc R . .
C9C C 0.27546(19) 0.47230(9) 0.6704(2) 0.0484(8) Uani 1 1 d . . .
H9C1 H 0.3074 0.4522 0.6715 0.058 Uiso 1 1 calc R . .
H9C2 H 0.2326 0.4675 0.6345 0.058 Uiso 1 1 calc R . .
C10C C 0.24747(19) 0.47787(9) 0.7525(2) 0.0505(8) Uani 1 1 d . . .
H10A H 0.2899 0.4813 0.7898 0.061 Uiso 1 1 calc R . .
H10B H 0.2165 0.4982 0.7528 0.061 Uiso 1 1 calc R . .
C11C C 0.2030(2) 0.44844(11) 0.7780(3) 0.0766(14) Uani 1 1 d D . .
H11A H 0.1679 0.4420 0.7348 0.092 Uiso 1 1 calc R . .
H11B H 0.1739 0.4550 0.8235 0.092 Uiso 1 1 calc R . .
C12C C 0.2508(4) 0.41873(13) 0.8003(4) 0.129(3) Uani 1 1 d D . .
H12A H 0.2773 0.4112 0.7544 0.194 Uiso 1 1 calc R . .
H12B H 0.2197 0.4006 0.8188 0.194 Uiso 1 1 calc R . .
H12C H 0.2865 0.4252 0.8421 0.194 Uiso 1 1 calc R . .
C13C C 0.27085(18) 0.53264(9) 0.6305(2) 0.0476(8) Uani 1 1 d . C .
H13A H 0.2560 0.5387 0.6839 0.057 Uiso 1 1 calc R . .
H13B H 0.3022 0.5510 0.6116 0.057 Uiso 1 1 calc R . .
C14C C 0.20115(18) 0.53108(12) 0.5774(2) 0.0653(11) Uani 1 1 d D . .
C15C C 0.12984(19) 0.52612(15) 0.6196(2) 0.052(2) Uani 0.756(15) 1 d PD C 1
C152 C 0.1321(4) 0.5500(4) 0.6002(10) 0.061(6) Uani 0.244(15) 1 d PD C 2
C16C C 0.0634(2) 0.53310(14) 0.5621(3) 0.0815(14) Uani 1 1 d D . .
N2C N 0.80679(18) 0.30026(7) 0.17106(14) 0.0475(7) Uani 1 1 d . . .
C17C C 0.74039(18) 0.27934(8) 0.14641(18) 0.0463(8) Uani 1 1 d D . .
H17A H 0.7401 0.2591 0.1798 0.056 Uiso 1 1 calc R . .
H17B H 0.7464 0.2719 0.0917 0.056 Uiso 1 1 calc R . .
C18C C 0.66596(19) 0.29633(8) 0.15107(19) 0.0499(8) Uani 1 1 d D . .
H18A H 0.6650 0.3166 0.1178 0.060 Uiso 1 1 calc R . .
H18B H 0.6582 0.3033 0.2058 0.060 Uiso 1 1 calc R . .
C19C C 0.6044(2) 0.27295(9) 0.12389(18) 0.0496(8) Uani 1 1 d . . .
H19A H 0.5564 0.2834 0.1354 0.060 Uiso 1 1 calc R . .
H19B H 0.6085 0.2520 0.1546 0.060 Uiso 1 1 calc R . .
C20C C 0.6043(3) 0.26430(11) 0.0371(2) 0.0639(10) Uani 1 1 d . . .
H20A H 0.6035 0.2849 0.0061 0.096 Uiso 1 1 calc R . .
H20B H 0.5605 0.2509 0.0231 0.096 Uiso 1 1 calc R . .
H20C H 0.6488 0.2515 0.0262 0.096 Uiso 1 1 calc R . .
C21C C 0.8070(2) 0.30901(8) 0.25836(17) 0.0504(9) Uani 1 1 d . . .
H21A H 0.8525 0.3218 0.2717 0.060 Uiso 1 1 calc R . .
H21B H 0.7645 0.3239 0.2674 0.060 Uiso 1 1 calc R . .
C22C C 0.8031(2) 0.27963(8) 0.31390(17) 0.0490(8) Uani 1 1 d D . .
H22A H 0.7524 0.2704 0.3125 0.059 Uiso 1 1 calc R . .
H22B H 0.8372 0.2618 0.2975 0.059 Uiso 1 1 calc R . .
C23C C 0.8242(2) 0.29084(9) 0.39569(17) 0.0565(9) Uani 1 1 d D . .
H23A H 0.7970 0.3116 0.4068 0.068 Uiso 1 1 calc R . .
H23B H 0.8776 0.2962 0.3981 0.068 Uiso 1 1 calc R . .
C24C C 0.80924(19) 0.26582(8) 0.45907(16) 0.0437(7) Uani 1 1 d D . .
H24A H 0.7564 0.2606 0.4583 0.066 Uiso 1 1 calc R . .
H24B H 0.8243 0.2752 0.5103 0.066 Uiso 1 1 calc R . .
H24C H 0.8373 0.2454 0.4499 0.066 Uiso 1 1 calc R . .
C25C C 0.8747(2) 0.28005(8) 0.15323(19) 0.0496(8) Uani 1 1 d . . .
H25D H 0.8727 0.2589 0.1832 0.060 Uiso 1 1 calc R . .
H25E H 0.8717 0.2741 0.0969 0.060 Uiso 1 1 calc R . .
C26C C 0.9491(2) 0.29582(11) 0.1705(2) 0.0618(10) Uani 1 1 d . . .
H26D H 0.9561 0.2992 0.2278 0.074 Uiso 1 1 calc R . .
H26E H 0.9510 0.3179 0.1447 0.074 Uiso 1 1 calc R . .
C27C C 1.0108(2) 0.27391(10) 0.1414(2) 0.0631(10) Uani 1 1 d . . .
H27D H 1.0084 0.2519 0.1675 0.076 Uiso 1 1 calc R . .
H27E H 1.0027 0.2703 0.0843 0.076 Uiso 1 1 calc R . .
C28C C 1.0867(3) 0.28839(13) 0.1561(3) 0.0791(13) Uani 1 1 d . . .
H28A H 1.0893 0.3105 0.1315 0.119 Uiso 1 1 calc R . .
H28B H 1.1235 0.2736 0.1337 0.119 Uiso 1 1 calc R . .
H28C H 1.0968 0.2905 0.2128 0.119 Uiso 1 1 calc R . .
C29C C 0.8055(2) 0.33353(8) 0.12696(18) 0.0517(9) Uani 1 1 d . . .
H29A H 0.8509 0.3461 0.1419 0.062 Uiso 1 1 calc R . .
H29B H 0.7629 0.3468 0.1440 0.062 Uiso 1 1 calc R . .
C30C C 0.8004(3) 0.33029(9) 0.0371(2) 0.0757(14) Uani 1 1 d . D .
C31C C 0.8023(3) 0.36518(10) 0.0016(2) 0.0806(15) Uani 1 1 d D . .
C32C C 0.8818(3) 0.37461(16) -0.0165(4) 0.0469(15) Uani 0.50 1 d PD D 1
C322 C 0.8262(5) 0.3714(2) -0.0823(3) 0.064(2) Uani 0.50 1 d PD D 2
O1E O 0.16656(19) 0.44822(9) 0.5210(2) 0.0935(11) Uani 1 1 d . . .
O2E O 0.07995(14) 0.41032(7) 0.49524(16) 0.0603(7) Uani 1 1 d . . .
C1E C 0.1378(2) 0.43299(12) 0.3878(2) 0.0726(12) Uani 1 1 d D . .
H1E1 H 0.1592 0.4545 0.3736 0.109 Uiso 1 1 calc R . .
H1E2 H 0.0891 0.4305 0.3615 0.109 Uiso 1 1 calc R . .
H1E3 H 0.1702 0.4149 0.3714 0.109 Uiso 1 1 calc R . .
C2E C 0.1299(2) 0.43147(10) 0.4758(2) 0.0589(9) Uani 1 1 d D . .
C3E C 0.0655(2) 0.40682(10) 0.5789(2) 0.0637(10) Uani 1 1 d D . .
H3E1 H 0.0146 0.3984 0.5848 0.076 Uiso 1 1 calc R . .
H3E2 H 0.0693 0.4290 0.6045 0.076 Uiso 1 1 calc R . .
C4E C 0.1197(3) 0.38301(11) 0.6185(3) 0.0788(13) Uani 1 1 d D . .
H4E1 H 0.1162 0.3611 0.5928 0.118 Uiso 1 1 calc R . .
H4E2 H 0.1081 0.3807 0.6739 0.118 Uiso 1 1 calc R . .
H4E3 H 0.1699 0.3918 0.6145 0.118 Uiso 1 1 calc R . .
O3E O -0.02270(17) 0.45655(9) 0.97894(18) 0.0819(9) Uani 1 1 d . . .
O4E O 0.03693(17) 0.46301(8) 0.86856(17) 0.0696(8) Uani 1 1 d . . .
C5E C 0.0715(3) 0.41738(12) 0.9493(4) 0.112(2) Uani 1 1 d D . .
H5E1 H 0.1213 0.4249 0.9653 0.167 Uiso 1 1 calc R . .
H5E2 H 0.0737 0.4043 0.9010 0.167 Uiso 1 1 calc R . .
H5E3 H 0.0517 0.4035 0.9909 0.167 Uiso 1 1 calc R . .
C6E C 0.0219(2) 0.44736(11) 0.9352(2) 0.0647(11) Uani 1 1 d D . .
C7E C -0.0074(3) 0.49175(13) 0.8515(2) 0.0788(13) Uani 1 1 d D . .
H7E1 H 0.0004 0.5089 0.8928 0.095 Uiso 1 1 calc R . .
H7E2 H -0.0603 0.4857 0.8483 0.095 Uiso 1 1 calc R . .
C8E C 0.0174(4) 0.50469(14) 0.7730(3) 0.1007(18) Uani 1 1 d D . .
H8E1 H 0.0685 0.5125 0.7786 0.151 Uiso 1 1 calc R . .
H8E2 H -0.0146 0.5232 0.7557 0.151 Uiso 1 1 calc R . .
H8E3 H 0.0142 0.4867 0.7342 0.151 Uiso 1 1 calc R . .
O5E O 0.2248(3) 0.3042(2) 0.0195(5) 0.129(3) Uani 0.647(7) 1 d P E 1
O6E O 0.3287(3) 0.32988(14) 0.0290(3) 0.087(2) Uani 0.647(7) 1 d P E 1
O52E O 0.3766(8) 0.3218(4) 0.1004(9) 0.125(6) Uani 0.353(7) 1 d PD E 2
O62E O 0.3003(7) 0.2942(3) 0.0116(9) 0.125(5) Uani 0.353(7) 1 d P E 2
C9E C 0.2395(4) 0.35724(18) -0.0490(5) 0.135(3) Uani 1 1 d D E .
C10E C 0.2575(4) 0.32788(19) 0.0051(4) 0.113(2) Uani 1 1 d D . .
C11E C 0.3520(6) 0.3018(2) 0.0723(7) 0.177(5) Uani 1 1 d D . .
C12E C 0.4061(4) 0.27899(16) 0.0338(4) 0.117(2) Uani 1 1 d D E .

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
O1 0.0369(12) 0.0672(15) 0.0364(12) -0.0030(11) 0.0001(9) 0.0040(10)
O2 0.0413(12) 0.0425(12) 0.0363(11) -0.0014(9) 0.0033(9) -0.0046(9)
N1 0.0307(12) 0.0303(11) 0.0285(11) -0.0012(9) 0.0040(9) 0.0007(9)
N2 0.0277(11) 0.0285(11) 0.0299(11) 0.0023(9) 0.0023(9) 0.0005(9)
N3 0.0234(10) 0.0295(11) 0.0290(11) 0.0042(9) 0.0022(8) 0.0001(8)
N4 0.0252(11) 0.0319(11) 0.0251(10) 0.0034(9) 0.0040(8) 0.0013(8)
N5 0.0280(11) 0.0327(11) 0.0220(10) 0.0032(9) 0.0006(8) 0.0000(8)
N6 0.0280(11) 0.0289(11) 0.0222(10) 0.0014(9) 0.0010(8) -0.0013(8)
C1 0.0349(15) 0.0457(17) 0.0421(16) 0.0017(13) 0.0014(12) -0.0010(12)
C2 0.0442(19) 0.051(2) 0.098(3) 0.021(2) 0.0112(19) -0.0001(16)
C3 0.0434(18) 0.062(2) 0.0454(18) -0.0105(16) -0.0079(14) 0.0002(15)
C4 0.0407(16) 0.0406(16) 0.0301(14) -0.0006(12) -0.0011(11) 0.0026(12)
C5 0.0400(16) 0.0342(14) 0.0284(13) -0.0022(11) -0.0018(11) 0.0022(11)
C6 0.0393(14) 0.0284(13) 0.0287(13) -0.0029(11) 0.0038(11) -0.0005(11)
C7 0.0446(16) 0.0331(14) 0.0292(14) -0.0028(11) 0.0025(11) -0.0017(12)
C8 0.0474(16) 0.0281(13) 0.0304(14) -0.0040(11) 0.0084(12) -0.0038(11)
C9 0.0407(15) 0.0292(13) 0.0368(15) -0.0041(11) 0.0103(12) -0.0028(11)
C10 0.0379(14) 0.0237(12) 0.0333(14) -0.0032(10) 0.0069(11) -0.0002(10)
C11 0.0348(14) 0.0226(12) 0.0338(14) -0.0015(10) 0.0077(11) -0.0005(10)
C12 0.0348(14) 0.0286(13) 0.0366(14) -0.0029(11) 0.0104(11) -0.0009(10)
C13 0.0285(13) 0.0285(13) 0.0369(14) -0.0037(11) 0.0054(10) -0.0005(10)
C14 0.0298(13) 0.0234(12) 0.0352(14) -0.0003(10) 0.0040(10) 0.0006(10)
C15 0.0294(13) 0.0255(12) 0.0333(14) 0.0040(10) 0.0030(10) 0.0006(10)
C16 0.0257(12) 0.0327(14) 0.0378(14) 0.0063(11) 0.0044(10) 0.0005(10)
C17 0.0270(13) 0.0342(14) 0.0361(14) 0.0072(11) 0.0004(10) 0.0002(10)
C18 0.0300(13) 0.0327(14) 0.0330(14) 0.0082(11) 0.0025(10) -0.0001(10)
C19 0.0264(12) 0.0270(12) 0.0343(14) 0.0030(11) 0.0030(10) 0.0017(10)
C20 0.0261(12) 0.0255(12) 0.0328(13) 0.0027(10) 0.0023(10) 0.0015(9)
C21 0.0304(13) 0.0231(12) 0.0314(13) -0.0001(10) 0.0044(10) 0.0011(9)
C22 0.0299(13) 0.0238(12) 0.0319(13) -0.0016(10) 0.0036(10) 0.0003(9)
C23 0.0362(14) 0.0254(12) 0.0301(13) -0.0011(10) 0.0054(10) -0.0003(10)
C24 0.0509(18) 0.0391(16) 0.0317(15) -0.0044(12) 0.0096(12) -0.0053(13)
C25 0.063(2) 0.066(2) 0.0333(16) 0.0009(15) 0.0044(15) 0.0015(17)
C26 0.066(2) 0.052(2) 0.0433(18) -0.0050(15) 0.0185(16) 0.0022(17)
C27 0.078(3) 0.051(2) 0.0402(18) 0.0029(15) 0.0103(17) -0.0153(18)
C32 0.0277(14) 0.060(2) 0.0361(15) 0.0148(14) 0.0014(11) 0.0014(13)
C33 0.052(2) 0.108(3) 0.0378(18) 0.019(2) 0.0059(15) 0.040(2)
C34 0.047(2) 0.101(3) 0.047(2) 0.024(2) -0.0114(15) -0.030(2)
C35 0.0331(15) 0.061(2) 0.0367(16) 0.0081(14) 0.0004(12) 0.0004(13)
C36 0.0284(13) 0.0297(13) 0.0301(13) 0.0043(10) -0.0006(10) 0.0008(10)
C37 0.0305(13) 0.0283(13) 0.0285(13) 0.0013(10) -0.0008(10) 0.0016(10)
C38 0.0249(12) 0.0289(13) 0.0324(13) 0.0015(10) 0.0014(10) -0.0004(10)
C39 0.0265(13) 0.0325(14) 0.0372(14) 0.0045(11) -0.0006(10) 0.0025(10)
C40 0.0316(14) 0.0334(14) 0.0372(15) 0.0109(12) 0.0004(11) -0.0001(11)
C41 0.0277(13) 0.0358(14) 0.0373(15) 0.0090(12) 0.0021(11) -0.0024(11)
C42 0.0256(12) 0.0320(13) 0.0321(13) 0.0046(11) 0.0008(10) 0.0000(10)
C43 0.0275(13) 0.0326(13) 0.0307(13) 0.0047(11) 0.0007(10) -0.0007(10)
C44 0.0272(13) 0.0427(16) 0.0326(14) 0.0097(12) 0.0041(10) -0.0002(11)
C45 0.0252(12) 0.0426(15) 0.0317(14) 0.0071(12) 0.0045(10) 0.0008(11)
C46 0.0251(12) 0.0338(13) 0.0287(13) 0.0017(11) 0.0017(10) 0.0006(10)
C47 0.0266(12) 0.0340(14) 0.0255(12) 0.0020(10) 0.0002(9) 0.0003(10)
C48 0.0248(12) 0.0393(14) 0.0270(13) 0.0016(11) 0.0021(9) -0.0007(10)
C49 0.0263(12) 0.0353(14) 0.0276(13) 0.0004(11) -0.0026(10) -0.0011(10)
C50 0.0280(13) 0.0376(14) 0.0253(12) 0.0022(11) -0.0031(10) -0.0008(10)
C51 0.0286(13) 0.0334(13) 0.0238(12) -0.0005(10) 0.0004(9) -0.0016(10)
C52 0.0245(12) 0.0325(13) 0.0249(12) -0.0003(10) 0.0006(9) -0.0013(10)
C53 0.0260(12) 0.0293(13) 0.0282(13) 0.0009(10) 0.0013(9) -0.0016(10)
C54 0.0246(12) 0.0289(13) 0.0299(13) 0.0004(10) 0.0031(9) -0.0016(9)
C55 0.0276(12) 0.0272(12) 0.0286(13) 0.0022(10) 0.0010(10) -0.0005(10)
C56 0.0334(15) 0.0442(17) 0.0446(17) 0.0195(14) -0.0014(12) -0.0009(12)
C57 0.063(2) 0.0418(18) 0.053(2) 0.0177(15) -0.0045(16) -0.0042(15)
C58 0.0394(19) 0.093(3) 0.097(3) 0.065(3) -0.0011(19) 0.0049(19)
C59 0.073(2) 0.057(2) 0.0408(18) 0.0140(16) -0.0079(16) -0.0067(18)
C60 0.0249(12) 0.0373(14) 0.0315(13) 0.0008(11) -0.0021(10) 0.0015(10)
C61 0.0384(16) 0.061(2) 0.0395(17) -0.0059(15) -0.0010(13) 0.0157(14)
C62 0.0330(15) 0.0497(18) 0.0530(19) 0.0139(15) -0.0010(13) 0.0047(13)
C63 0.0297(14) 0.0466(17) 0.0527(19) 0.0003(15) -0.0040(12) -0.0018(12)
C64 0.0274(13) 0.0358(14) 0.0272(13) 0.0034(11) -0.0026(10) 0.0015(10)
C65 0.0281(13) 0.0355(14) 0.0284(13) 0.0035(11) -0.0014(10) 0.0020(10)
C66 0.0308(13) 0.0322(13) 0.0263(12) 0.0019(10) 0.0012(10) 0.0013(10)
C67 0.0311(13) 0.0390(15) 0.0293(13) 0.0004(11) 0.0004(10) 0.0036(11)
C68 0.0308(13) 0.0371(14) 0.0278(13) 0.0015(11) -0.0033(10) 0.0040(11)
C69 0.0362(14) 0.0352(14) 0.0229(12) 0.0018(11) 0.0001(10) 0.0019(11)
C70 0.0304(13) 0.0312(13) 0.0259(12) 0.0024(10) -0.0002(10) 0.0002(10)
C71 0.0312(13) 0.0290(13) 0.0228(12) 0.0018(10) -0.0014(9) -0.0018(10)
C72 0.0350(14) 0.0316(13) 0.0223(12) 0.0038(10) 0.0000(10) -0.0006(10)
C73 0.0353(14) 0.0285(13) 0.0231(12) 0.0015(10) 0.0030(10) -0.0018(10)
C74 0.0302(13) 0.0277(12) 0.0217(12) -0.0010(10) 0.0004(9) -0.0018(10)
C75 0.0323(13) 0.0247(12) 0.0242(12) 0.0008(10) 0.0021(10) -0.0009(10)
C76 0.0331(13) 0.0296(13) 0.0245(12) 0.0007(10) 0.0028(10) -0.0033(10)
C77 0.0314(13) 0.0324(14) 0.0315(13) 0.0001(11) 0.0058(10) -0.0033(10)
C78 0.0304(13) 0.0307(13) 0.0299(13) 0.0004(11) -0.0024(10) -0.0005(10)
C79 0.0325(13) 0.0246(12) 0.0247(12) 0.0007(10) 0.0018(10) 0.0011(10)
C80 0.0300(13) 0.0230(12) 0.0246(12) 0.0010(9) 0.0023(9) -0.0003(9)
C81 0.0296(12) 0.0258(12) 0.0210(11) 0.0012(9) -0.0002(9) -0.0010(9)
C82 0.0318(13) 0.0261(12) 0.0230(12) 0.0009(10) 0.0013(9) -0.0008(10)
C83 0.0318(13) 0.0290(13) 0.0229(12) 0.0020(10) -0.0022(10) 0.0018(10)
C84 0.0318(14) 0.0520(18) 0.0300(14) 0.0030(13) -0.0023(11) 0.0046(12)
C85 0.042(2) 0.084(4) 0.038(2) -0.017(2) -0.0102(17) 0.005(2)
C86 0.042(2) 0.059(3) 0.060(3) 0.023(2) -0.0106(19) 0.0049(19)
C87 0.0241(19) 0.096(4) 0.042(2) 0.012(2) -0.0035(16) 0.005(2)
C88 0.0275(13) 0.0502(17) 0.0359(15) 0.0060(13) 0.0039(11) -0.0059(12)
C89 0.0394(17) 0.074(2) 0.0374(16) -0.0006(16) 0.0105(13) -0.0166(16)
C90 0.0394(18) 0.066(2) 0.070(2) 0.0150(19) 0.0216(16) 0.0100(16)
C91 0.0428(17) 0.065(2) 0.0396(17) 0.0089(15) -0.0029(13) -0.0209(15)
C92 0.0309(13) 0.0277(13) 0.0275(13) 0.0016(10) -0.0030(10) 0.0014(10)
C93 0.0371(14) 0.0328(14) 0.0268(13) 0.0013(11) 0.0002(10) 0.0051(11)
C94 0.0425(15) 0.0321(14) 0.0235(12) 0.0008(11) 0.0035(11) 0.0007(11)
C95 0.0462(17) 0.060(2) 0.0289(14) -0.0057(14) -0.0012(12) -0.0074(15)
C96 0.099(3) 0.0398(18) 0.0376(17) 0.0038(14) 0.0214(18) 0.0213(18)
S1 0.0265(3) 0.0374(4) 0.0231(3) 0.0038(3) 0.0007(2) 0.0032(2)
O1S 0.0304(10) 0.0440(11) 0.0418(11) 0.0006(9) 0.0036(8) 0.0083(8)
O2S 0.0211(11) 0.0433(14) 0.0317(13) -0.0022(11) 0.0014(9) 0.0002(9)
O3S 0.0319(14) 0.0463(15) 0.0267(13) 0.0109(11) 0.0034(10) -0.0021(10)
O4S 0.0335(16) 0.0414(14) 0.0200(12) 0.0049(10) -0.0011(11) -0.0037(12)
O22S 0.045(6) 0.035(5) 0.031(5) 0.008(4) -0.022(4) -0.002(4)
O32S 0.030(5) 0.036(5) 0.029(5) 0.002(4) 0.001(4) -0.003(4)
O42S 0.036(6) 0.045(6) 0.021(5) 0.006(4) 0.007(4) 0.007(5)
N1C 0.0369(13) 0.0378(13) 0.0471(15) -0.0114(11) 0.0048(11) -0.0019(10)
C1C 0.0440(17) 0.0318(15) 0.0507(18) -0.0084(13) 0.0106(13) -0.0037(12)
C2C 0.0463(18) 0.0342(16) 0.056(2) -0.0068(14) 0.0085(14) -0.0036(13)
C3C 0.0433(17) 0.0399(17) 0.056(2) -0.0038(14) 0.0109(14) 0.0015(13)
C4C 0.054(2) 0.094(3) 0.058(2) -0.001(2) 0.0039(18) -0.008(2)
C5C 0.0377(15) 0.0320(14) 0.0504(18) -0.0065(13) -0.0004(13) 0.0002(12)
C6C 0.0418(17) 0.0372(16) 0.064(2) -0.0026(15) 0.0055(15) 0.0062(13)
C7C 0.0379(17) 0.051(2) 0.067(2) 0.0024(17) 0.0035(15) 0.0079(14)
C8C 0.0459(19) 0.052(2) 0.061(2) 0.0098(17) -0.0045(15) 0.0079(15)
C9C 0.0460(18) 0.0491(19) 0.0507(19) -0.0119(15) 0.0090(14) -0.0115(14)
C10C 0.0474(19) 0.055(2) 0.0491(19) -0.0077(16) 0.0085(15) -0.0017(15)
C11C 0.079(3) 0.086(3) 0.067(3) -0.027(2) 0.030(2) -0.037(2)
C12C 0.195(7) 0.062(3) 0.140(5) 0.013(3) 0.121(5) 0.008(4)
C13C 0.0431(17) 0.0505(19) 0.0489(18) -0.0154(15) -0.0013(14) 0.0113(14)
C14C 0.0417(19) 0.102(3) 0.051(2) -0.020(2) -0.0070(15) 0.0117(19)
C15C 0.032(2) 0.067(5) 0.057(3) -0.016(3) -0.0075(18) 0.004(2)
C152 0.062(10) 0.041(11) 0.081(12) 0.001(8) -0.009(8) -0.005(7)
C16C 0.043(2) 0.117(4) 0.083(3) -0.018(3) -0.018(2) 0.007(2)
N2C 0.082(2) 0.0358(14) 0.0250(12) -0.0004(10) 0.0020(12) -0.0119(13)
C17C 0.075(2) 0.0358(16) 0.0280(14) -0.0031(12) 0.0008(14) -0.0062(15)
C18C 0.075(2) 0.0416(17) 0.0329(16) -0.0017(13) 0.0075(15) -0.0054(16)
C19C 0.069(2) 0.0462(18) 0.0345(16) -0.0003(14) 0.0087(15) 0.0000(16)
C20C 0.086(3) 0.069(3) 0.0376(18) -0.0073(17) 0.0065(18) -0.016(2)
C21C 0.088(3) 0.0390(17) 0.0240(14) -0.0023(13) 0.0018(15) -0.0149(16)
C22C 0.067(2) 0.0394(17) 0.0406(17) 0.0032(14) 0.0049(15) -0.0105(15)
C23C 0.078(3) 0.0459(19) 0.0446(19) 0.0094(15) -0.0069(17) -0.0059(17)
C24C 0.0564(19) 0.0438(17) 0.0307(15) -0.0011(13) -0.0009(13) 0.0001(14)
C25C 0.072(2) 0.0416(17) 0.0355(16) 0.0016(14) 0.0021(15) -0.0039(16)
C26C 0.077(3) 0.065(2) 0.0430(19) -0.0063(17) -0.0056(17) -0.019(2)
C27C 0.071(3) 0.060(2) 0.058(2) 0.0126(19) -0.0033(19) -0.0006(19)
C28C 0.081(3) 0.092(3) 0.063(3) -0.004(2) -0.018(2) -0.012(3)
C29C 0.096(3) 0.0306(15) 0.0295(15) 0.0031(12) 0.0099(16) -0.0086(16)
C30C 0.157(5) 0.042(2) 0.0289(17) 0.0107(15) 0.024(2) 0.018(2)
C31C 0.129(4) 0.054(2) 0.062(3) 0.030(2) 0.040(3) 0.024(2)
C32C 0.066(4) 0.038(3) 0.038(3) 0.002(3) 0.010(3) 0.004(3)
C322 0.090(6) 0.063(5) 0.040(4) 0.007(3) -0.005(4) 0.004(4)
O1E 0.092(2) 0.109(3) 0.079(2) -0.033(2) 0.0042(18) -0.049(2)
O2E 0.0514(14) 0.0650(16) 0.0644(16) -0.0059(13) 0.0003(12) -0.0088(12)
C1E 0.069(3) 0.079(3) 0.071(3) -0.020(2) 0.023(2) -0.020(2)
C2E 0.049(2) 0.059(2) 0.069(2) -0.0202(19) 0.0060(17) -0.0051(17)
C3E 0.055(2) 0.070(3) 0.067(3) -0.005(2) 0.0132(18) -0.0043(19)
C4E 0.086(3) 0.074(3) 0.074(3) -0.009(2) -0.015(2) -0.005(2)
O3E 0.0672(19) 0.112(3) 0.0689(19) 0.0049(18) 0.0301(15) 0.0000(17)
O4E 0.0784(19) 0.0694(18) 0.0625(17) -0.0093(14) 0.0221(14) -0.0174(15)
C5E 0.134(5) 0.064(3) 0.142(5) 0.017(3) 0.080(4) 0.001(3)
C6E 0.060(2) 0.071(3) 0.064(2) -0.008(2) 0.0220(19) -0.024(2)
C7E 0.092(3) 0.085(3) 0.060(3) 0.002(2) 0.005(2) 0.004(3)
C8E 0.154(6) 0.078(3) 0.070(3) 0.000(3) 0.004(3) -0.029(3)
O5E 0.071(4) 0.147(6) 0.169(7) 0.080(5) -0.009(4) -0.042(4)
O6E 0.058(3) 0.088(4) 0.116(4) 0.045(3) -0.006(3) 0.002(2)
O52E 0.109(10) 0.156(16) 0.107(10) 0.043(10) -0.010(8) 0.007(10)
O62E 0.087(9) 0.117(11) 0.170(13) -0.003(9) -0.031(8) 0.035(7)
C9E 0.111(5) 0.130(6) 0.160(7) -0.038(5) -0.053(5) 0.036(4)
C10E 0.101(5) 0.151(7) 0.085(4) -0.020(4) -0.017(3) -0.033(5)
C11E 0.170(10) 0.099(7) 0.259(15) 0.061(8) -0.053(10) 0.036(7)
C12E 0.107(5) 0.087(4) 0.152(6) 0.041(4) -0.032(4) -0.020(4)

_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
O1 C1 1.432(4) . ?
O2 C94 1.422(3) . ?
N1 C23 1.375(3) . ?
N1 C22 1.377(3) . ?
N2 C20 1.378(3) . ?
N2 C21 1.387(3) . ?
N3 C54 1.383(3) . ?
N3 C55 1.384(3) . ?
N4 C52 1.381(3) . ?
N4 C53 1.383(3) . ?
N5 C82 1.380(3) . ?
N5 C83 1.387(3) . ?
N6 C80 1.373(3) . ?
N6 C81 1.380(3) . ?
C1 C4 1.485(4) . ?
C1 C3 1.515(4) . ?
C1 C2 1.517(5) . ?
C4 C5 1.196(4) . ?
C5 C6 1.433(4) . ?
C6 C23 1.397(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.402(4) . ?
C8 C9 1.395(4) . ?
C8 C24 1.542(4) . ?
C9 C10 1.396(4) . ?
C10 C23 1.410(4) . ?
C10 C11 1.450(4) . ?
C11 C12 1.408(4) . ?
C11 C22 1.411(4) . ?
C12 C13 1.376(4) . ?
C13 C14 1.418(4) . ?
C14 C21 1.403(4) . ?
C14 C15 1.447(4) . ?
C15 C16 1.396(4) . ?
C15 C20 1.412(4) . ?
C16 C17 1.393(4) . ?
C17 C18 1.400(4) . ?
C17 C32 1.536(4) . ?
C18 C19 1.401(4) . ?
C19 C20 1.401(4) . ?
C19 C36 1.433(4) . ?
C21 C22 1.396(4) . ?
C24 C26 1.523(5) . ?
C24 C27 1.528(4) . ?
C24 C25 1.549(5) . ?
C32 C34 1.521(5) . ?
C32 C35 1.522(4) . ?
C32 C33 1.536(5) . ?
C36 C37 1.199(4) . ?
C37 C38 1.432(4) . ?
C38 C55 1.403(4) . ?
C38 C39 1.407(4) . ?
C39 C40 1.400(4) . ?
C40 C41 1.390(4) . ?
C40 C56 1.536(4) . ?
C41 C42 1.397(4) . ?
C42 C55 1.413(4) . ?
C42 C43 1.441(4) . ?
C43 C44 1.406(4) . ?
C43 C54 1.410(4) . ?
C44 C45 1.374(4) . ?
C45 C46 1.412(4) . ?
C46 C53 1.407(3) . ?
C46 C47 1.443(4) . ?
C47 C48 1.386(4) . ?
C47 C52 1.413(3) . ?
C48 C49 1.395(4) . ?
C49 C50 1.403(4) . ?
C49 C60 1.536(4) . ?
C50 C51 1.393(4) . ?
C51 C52 1.395(4) . ?
C51 C64 1.433(4) . ?
C53 C54 1.406(4) . ?
C56 C58 1.520(4) . ?
C56 C59 1.534(5) . ?
C56 C57 1.537(5) . ?
C60 C63 1.526(4) . ?
C60 C62 1.528(4) . ?
C60 C61 1.528(4) . ?
C64 C65 1.200(4) . ?
C65 C66 1.426(4) . ?
C66 C83 1.397(4) . ?
C66 C67 1.400(4) . ?
C67 C68 1.399(4) . ?
C68 C69 1.394(4) . ?
C68 C84 1.534(4) . ?
C69 C70 1.403(4) . ?
C70 C83 1.408(3) . ?
C70 C71 1.439(4) . ?
C71 C82 1.407(3) . ?
C71 C72 1.415(4) . ?
C72 C73 1.370(4) . ?
C73 C74 1.410(4) . ?
C74 C81 1.410(3) . ?
C74 C75 1.448(4) . ?
C75 C76 1.394(4) . ?
C75 C80 1.406(3) . ?
C76 C77 1.391(4) . ?
C77 C78 1.409(4) . ?
C77 C88 1.532(4) . ?
C78 C79 1.392(4) . ?
C79 C80 1.398(4) . ?
C79 C92 1.435(3) . ?
C81 C82 1.396(4) . ?
C84 C872 1.521(18) . ?
C84 C862 1.526(9) . ?
C84 C87 1.529(5) . ?
C84 C85 1.533(5) . ?
C84 C852 1.556(9) . ?
C84 C86 1.565(6) . ?
C88 C90 1.527(5) . ?
C88 C89 1.530(4) . ?
C88 C91 1.533(5) . ?
C92 C93 1.203(4) . ?
C93 C94 1.483(4) . ?
C94 C95 1.518(4) . ?
C94 C96 1.525(4) . ?
S1 O42S 1.405(9) . ?
S1 O3S 1.443(2) . ?
S1 O22S 1.445(8) . ?
S1 O1S 1.473(2) . ?
S1 O4S 1.481(3) . ?
S1 O2S 1.510(2) . ?
S1 O32S 1.606(9) . ?
N1C C9C 1.512(4) . ?
N1C C1C 1.517(4) . ?
N1C C5C 1.524(4) . ?
N1C C13C 1.533(4) . ?
C1C C2C 1.516(4) . ?
C2C C3C 1.524(5) . ?
C3C C4C 1.521(5) . ?
C5C C6C 1.520(4) . ?
C6C C7C 1.525(5) . ?
C7C C8C 1.527(5) . ?
C9C C10C 1.524(5) . ?
C10C C11C 1.501(5) . ?
C11C C12C 1.512(6) . ?
C13C C14C 1.528(5) . ?
C14C C15C 1.515(4) . ?
C14C C152 1.525(5) . ?
C15C C16C 1.551(4) . ?
C152 C16C 1.541(9) . ?
N2C C17C 1.513(4) . ?
N2C C25C 1.514(5) . ?
N2C C29C 1.530(4) . ?
N2C C21C 1.530(4) . ?
C17C C18C 1.515(4) . ?
C18C C19C 1.516(5) . ?
C19C C20C 1.520(5) . ?
C21C C22C 1.514(4) . ?
C22C C23C 1.502(4) . ?
C23C C24C 1.506(3) . ?
C25C C26C 1.507(5) . ?
C26C C27C 1.520(6) . ?
C27C C28C 1.506(6) . ?
C29C C30C 1.538(5) . ?
C30C C31C 1.523(5) . ?
C31C C32C 1.531(2) . ?
C31C C322 1.532(2) . ?
O1E C2E 1.203(4) . ?
O2E C2E 1.292(4) . ?
O2E C3E 1.467(5) . ?
C1E C2E 1.514(4) . ?
C3E C4E 1.511(4) . ?
O3E C6E 1.179(5) . ?
O4E C6E 1.335(5) . ?
O4E C7E 1.427(6) . ?
C5E C6E 1.513(6) . ?
C7E C8E 1.519(4) . ?
O5E C10E 1.148(8) . ?
O6E C10E 1.341(8) . ?
O6E C11E 1.403(10) . ?
O52E C11E 1.025(13) . ?
O62E C11E 1.405(17) . ?
O62E C10E 1.559(14) . ?
C9E C10E 1.522(5) . ?
C11E C12E 1.508(8) . ?

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
C23 N1 C22 108.6(2) . . ?
C20 N2 C21 107.9(2) . . ?
C54 N3 C55 108.0(2) . . ?
C52 N4 C53 107.9(2) . . ?
C82 N5 C83 107.7(2) . . ?
C80 N6 C81 108.1(2) . . ?
O1 C1 C4 111.5(2) . . ?
O1 C1 C3 104.9(3) . . ?
C4 C1 C3 109.7(3) . . ?
O1 C1 C2 110.1(3) . . ?
C4 C1 C2 108.7(3) . . ?
C3 C1 C2 111.9(3) . . ?
C5 C4 C1 175.3(3) . . ?
C4 C5 C6 176.3(3) . . ?
C23 C6 C7 117.3(3) . . ?
C23 C6 C5 120.6(2) . . ?
C7 C6 C5 122.1(3) . . ?
C6 C7 C8 122.5(3) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C24 120.3(3) . . ?
C7 C8 C24 121.1(3) . . ?
C8 C9 C10 120.7(3) . . ?
C9 C10 C23 119.1(3) . . ?
C9 C10 C11 134.4(3) . . ?
C23 C10 C11 106.5(2) . . ?
C12 C11 C22 120.4(3) . . ?
C12 C11 C10 133.8(2) . . ?
C22 C11 C10 105.8(2) . . ?
C13 C12 C11 120.4(2) . . ?
C12 C13 C14 119.3(3) . . ?
C21 C14 C13 120.8(3) . . ?
C21 C14 C15 105.7(2) . . ?
C13 C14 C15 133.4(2) . . ?
C16 C15 C20 119.6(2) . . ?
C16 C15 C14 133.6(2) . . ?
C20 C15 C14 106.8(2) . . ?
C17 C16 C15 120.7(2) . . ?
C16 C17 C18 118.4(2) . . ?
C16 C17 C32 119.7(2) . . ?
C18 C17 C32 121.9(2) . . ?
C17 C18 C19 122.9(3) . . ?
C18 C19 C20 117.3(2) . . ?
C18 C19 C36 118.9(2) . . ?
C20 C19 C36 123.7(2) . . ?
N2 C20 C19 129.6(2) . . ?
N2 C20 C15 109.3(2) . . ?
C19 C20 C15 121.1(2) . . ?
N2 C21 C22 130.2(2) . . ?
N2 C21 C14 110.2(2) . . ?
C22 C21 C14 119.6(2) . . ?
N1 C22 C21 130.8(2) . . ?
N1 C22 C11 109.7(2) . . ?
C21 C22 C11 119.4(2) . . ?
N1 C23 C6 128.9(2) . . ?
N1 C23 C10 109.4(2) . . ?
C6 C23 C10 121.7(2) . . ?
C26 C24 C27 109.9(3) . . ?
C26 C24 C8 109.1(3) . . ?
C27 C24 C8 110.1(2) . . ?
C26 C24 C25 108.2(3) . . ?
C27 C24 C25 106.7(3) . . ?
C8 C24 C25 112.6(3) . . ?
C34 C32 C35 108.6(3) . . ?
C34 C32 C17 109.1(3) . . ?
C35 C32 C17 112.6(2) . . ?
C34 C32 C33 108.8(3) . . ?
C35 C32 C33 108.2(3) . . ?
C17 C32 C33 109.3(3) . . ?
C37 C36 C19 172.7(3) . . ?
C36 C37 C38 171.3(3) . . ?
C55 C38 C39 116.8(2) . . ?
C55 C38 C37 123.9(2) . . ?
C39 C38 C37 119.3(2) . . ?
C40 C39 C38 123.7(2) . . ?
C41 C40 C39 118.2(2) . . ?
C41 C40 C56 119.3(2) . . ?
C39 C40 C56 122.5(2) . . ?
C40 C41 C42 119.9(2) . . ?
C41 C42 C55 121.0(2) . . ?
C41 C42 C43 132.1(2) . . ?
C55 C42 C43 106.9(2) . . ?
C44 C43 C54 122.2(2) . . ?
C44 C43 C42 131.8(2) . . ?
C54 C43 C42 105.9(2) . . ?
C45 C44 C43 119.4(2) . . ?
C44 C45 C46 119.1(2) . . ?
C53 C46 C45 122.0(2) . . ?
C53 C46 C47 106.2(2) . . ?
C45 C46 C47 131.9(2) . . ?
C48 C47 C52 120.5(2) . . ?
C48 C47 C46 133.1(2) . . ?
C52 C47 C46 106.4(2) . . ?
C47 C48 C49 120.7(2) . . ?
C48 C49 C50 117.4(2) . . ?
C48 C49 C60 120.7(2) . . ?
C50 C49 C60 121.8(2) . . ?
C51 C50 C49 123.5(2) . . ?
C50 C51 C52 117.6(2) . . ?
C50 C51 C64 118.3(2) . . ?
C52 C51 C64 124.0(2) . . ?
N4 C52 C51 130.4(2) . . ?
N4 C52 C47 109.5(2) . . ?
C51 C52 C47 120.1(2) . . ?
N4 C53 C54 131.3(2) . . ?
N4 C53 C46 109.9(2) . . ?
C54 C53 C46 118.7(2) . . ?
N3 C54 C53 131.8(2) . . ?
N3 C54 C43 110.0(2) . . ?
C53 C54 C43 118.2(2) . . ?
N3 C55 C38 130.7(2) . . ?
N3 C55 C42 109.1(2) . . ?
C38 C55 C42 120.2(2) . . ?
C58 C56 C59 108.5(3) . . ?
C58 C56 C40 113.0(3) . . ?
C59 C56 C40 109.1(3) . . ?
C58 C56 C57 109.0(3) . . ?
C59 C56 C57 108.3(3) . . ?
C40 C56 C57 108.8(3) . . ?
C63 C60 C62 107.8(2) . . ?
C63 C60 C61 109.9(3) . . ?
C62 C60 C61 107.7(3) . . ?
C63 C60 C49 108.5(2) . . ?
C62 C60 C49 112.4(2) . . ?
C61 C60 C49 110.4(2) . . ?
C65 C64 C51 170.5(3) . . ?
C64 C65 C66 171.7(3) . . ?
C83 C66 C67 117.4(2) . . ?
C83 C66 C65 124.2(2) . . ?
C67 C66 C65 118.3(2) . . ?
C68 C67 C66 123.2(3) . . ?
C69 C68 C67 118.2(2) . . ?
C69 C68 C84 120.1(2) . . ?
C67 C68 C84 121.6(2) . . ?
C68 C69 C70 120.4(2) . . ?
C69 C70 C83 119.8(2) . . ?
C69 C70 C71 133.1(2) . . ?
C83 C70 C71 107.1(2) . . ?
C82 C71 C72 121.2(2) . . ?
C82 C71 C70 105.8(2) . . ?
C72 C71 C70 133.0(2) . . ?
C73 C72 C71 119.6(2) . . ?
C72 C73 C74 119.7(2) . . ?
C73 C74 C81 121.2(2) . . ?
C73 C74 C75 133.1(2) . . ?
C81 C74 C75 105.6(2) . . ?
C76 C75 C80 120.2(2) . . ?
C76 C75 C74 133.2(2) . . ?
C80 C75 C74 106.6(2) . . ?
C77 C76 C75 120.0(2) . . ?
C76 C77 C78 118.5(2) . . ?
C76 C77 C88 121.8(2) . . ?
C78 C77 C88 119.7(2) . . ?
C79 C78 C77 123.0(2) . . ?
C78 C79 C80 117.1(2) . . ?
C78 C79 C92 123.8(2) . . ?
C80 C79 C92 118.9(2) . . ?
N6 C80 C79 129.0(2) . . ?
N6 C80 C75 109.7(2) . . ?
C79 C80 C75 121.2(2) . . ?
N6 C81 C82 130.8(2) . . ?
N6 C81 C74 110.0(2) . . ?
C82 C81 C74 119.2(2) . . ?
N5 C82 C81 130.5(2) . . ?
N5 C82 C71 110.3(2) . . ?
C81 C82 C71 119.1(2) . . ?
N5 C83 C66 129.8(2) . . ?
N5 C83 C70 109.2(2) . . ?
C66 C83 C70 120.9(2) . . ?
C872 C84 C862 110.8(9) . . ?
C872 C84 C87 48.2(7) . . ?
C862 C84 C87 131.8(6) . . ?
C872 C84 C85 141.8(7) . . ?
C862 C84 C85 57.3(6) . . ?
C87 C84 C85 109.1(3) . . ?
C872 C84 C68 107.8(7) . . ?
C862 C84 C68 114.4(6) . . ?
C87 C84 C68 113.5(3) . . ?
C85 C84 C68 110.0(3) . . ?
C872 C84 C852 107.2(10) . . ?
C862 C84 C852 111.0(10) . . ?
C87 C84 C852 59.3(8) . . ?
C85 C84 C852 57.0(8) . . ?
C68 C84 C852 105.2(8) . . ?
C872 C84 C86 63.8(7) . . ?
C862 C84 C86 52.1(6) . . ?
C87 C84 C86 107.0(3) . . ?
C85 C84 C86 108.2(3) . . ?
C68 C84 C86 108.8(3) . . ?
C852 C84 C86 145.9(8) . . ?
C90 C88 C89 108.9(3) . . ?
C90 C88 C77 109.6(2) . . ?
C89 C88 C77 112.0(2) . . ?
C90 C88 C91 109.8(3) . . ?
C89 C88 C91 107.4(3) . . ?
C77 C88 C91 109.0(3) . . ?
C93 C92 C79 170.8(3) . . ?
C92 C93 C94 170.9(3) . . ?
O2 C94 C93 112.6(2) . . ?
O2 C94 C95 104.8(2) . . ?
C93 C94 C95 110.2(2) . . ?
O2 C94 C96 110.5(3) . . ?
C93 C94 C96 107.3(2) . . ?
C95 C94 C96 111.6(3) . . ?
O42S S1 O3S 120.4(4) . . ?
O42S S1 O22S 115.2(7) . . ?
O3S S1 O22S 63.8(4) . . ?
O42S S1 O1S 122.0(4) . . ?
O3S S1 O1S 113.14(13) . . ?
O22S S1 O1S 106.8(4) . . ?
O42S S1 O4S 32.9(5) . . ?
O3S S1 O4S 111.29(15) . . ?
O22S S1 O4S 143.6(4) . . ?
O1S S1 O4S 107.81(14) . . ?
O42S S1 O2S 74.8(6) . . ?
O3S S1 O2S 109.50(14) . . ?
O22S S1 O2S 50.3(4) . . ?
O1S S1 O2S 107.37(13) . . ?
O4S S1 O2S 107.50(16) . . ?
O42S S1 O32S 105.5(6) . . ?
O3S S1 O32S 40.1(3) . . ?
O22S S1 O32S 103.8(5) . . ?
O1S S1 O32S 101.0(3) . . ?
O4S S1 O32S 80.5(3) . . ?
O2S S1 O32S 146.0(4) . . ?
C9C N1C C1C 106.6(2) . . ?
C9C N1C C5C 111.1(3) . . ?
C1C N1C C5C 111.3(2) . . ?
C9C N1C C13C 111.1(2) . . ?
C1C N1C C13C 110.6(2) . . ?
C5C N1C C13C 106.1(2) . . ?
C2C C1C N1C 115.0(2) . . ?
C1C C2C C3C 110.8(3) . . ?
C4C C3C C2C 114.0(3) . . ?
C6C C5C N1C 115.5(2) . . ?
C5C C6C C7C 110.9(3) . . ?
C6C C7C C8C 113.7(3) . . ?
N1C C9C C10C 115.5(3) . . ?
C11C C10C C9C 110.6(3) . . ?
C10C C11C C12C 112.5(4) . . ?
C14C C13C N1C 117.2(3) . . ?
C15C C14C C152 38.9(6) . . ?
C15C C14C C13C 115.2(3) . . ?
C152 C14C C13C 119.8(5) . . ?
C14C C15C C16C 109.4(4) . . ?
C14C C152 C16C 109.4(6) . . ?
C152 C16C C15C 38.2(6) . . ?
C17C N2C C25C 107.0(2) . . ?
C17C N2C C29C 110.4(3) . . ?
C25C N2C C29C 111.3(3) . . ?
C17C N2C C21C 111.8(2) . . ?
C25C N2C C21C 110.2(3) . . ?
C29C N2C C21C 106.2(2) . . ?
N2C C17C C18C 115.9(3) . . ?
C17C C18C C19C 110.7(3) . . ?
C18C C19C C20C 114.4(3) . . ?
C22C C21C N2C 115.6(3) . . ?
C23C C22C C21C 109.5(3) . . ?
C22C C23C C24C 114.9(3) . . ?
C26C C25C N2C 117.7(3) . . ?
C25C C26C C27C 111.0(3) . . ?
C28C C27C C26C 113.7(4) . . ?
N2C C29C C30C 114.6(3) . . ?
C31C C30C C29C 108.5(3) . . ?
C30C C31C C32C 110.0(4) . . ?
C30C C31C C322 122.0(4) . . ?
C32C C31C C322 58.0(4) . . ?
C2E O2E C3E 117.7(3) . . ?
O1E C2E O2E 125.2(4) . . ?
O1E C2E C1E 122.9(4) . . ?
O2E C2E C1E 112.0(3) . . ?
O2E C3E C4E 111.0(3) . . ?
C6E O4E C7E 114.9(3) . . ?
O3E C6E O4E 123.9(4) . . ?
O3E C6E C5E 124.3(4) . . ?
O4E C6E C5E 111.7(4) . . ?
O4E C7E C8E 105.8(4) . . ?
C10E O6E C11E 112.4(7) . . ?
C11E O62E C10E 100.4(10) . . ?
O5E C10E O6E 118.9(7) . . ?
O5E C10E C9E 131.7(7) . . ?
O6E C10E C9E 108.7(5) . . ?
O5E C10E O62E 62.0(7) . . ?
O6E C10E O62E 63.8(6) . . ?
C9E C10E O62E 143.8(8) . . ?
O52E C11E O6E 74.9(11) . . ?
O52E C11E O62E 141.3(15) . . ?
O6E C11E O62E 66.7(8) . . ?
O52E C11E C12E 113.4(15) . . ?
O6E C11E C12E 116.3(9) . . ?
O62E C11E C12E 88.4(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O22S 0.860(19) 1.81(3) 2.568(9) 146(5) .
O1 H1 O2S 0.860(19) 1.99(3) 2.810(3) 160(5) .
O2 H2 O32S 0.95(5) 2.08(5) 2.956(10) 152(4) .
O2 H2 O4S 0.95(5) 2.10(4) 2.883(4) 138(4) .
N1 H1N O1S 0.80(4) 2.06(4) 2.783(3) 150(4) .
N2 H2N O1S 0.93(4) 1.97(4) 2.816(3) 149(4) .
N3 H3N O42S 0.85(3) 1.79(3) 2.571(9) 152(3) .
N3 H3N O4S 0.85(3) 1.99(3) 2.829(3) 169(3) .
N4 H4N O2S 0.83(4) 1.98(4) 2.780(3) 165(3) .
N4 H4N O42S 0.83(4) 2.29(4) 2.932(13) 135(3) .
N5 H5N O22S 0.89(4) 1.99(4) 2.803(9) 151(3) .
N5 H5N O3S 0.89(4) 2.00(4) 2.844(3) 156(3) .
N6 H6N O3S 0.82(3) 2.03(3) 2.799(3) 156(3) .
N6 H6N O32S 0.82(3) 2.09(4) 2.912(9) 174(3) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.074