# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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#  disseminated in any form, whether machine-readable or not,
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data_vs29

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H214 N26 O20'
_chemical_formula_weight         2917.65

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   17.7270(4)
_cell_length_b                   20.2092(5)
_cell_length_c                   22.9150(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.271(3)
_cell_angle_gamma                90.00
_cell_volume                     7839.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15510
_cell_measurement_theta_min      2.8713
_cell_measurement_theta_max      27.2684

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_min  0.99448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction Ltd, 2009)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean 8.4353
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79854
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13765
_reflns_number_gt                7065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction Ltd, 2009)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction Ltd, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction Ltd, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 

 The disordered part of the  tetrabutylammonium moiety was modelled over 
 two sites using similarity restraints on anisotropic displacement 
 parameters. The equivalent distances between the disordered and 
 non-disordered atoms were restrained to be equal by means of the SAME 
 instructions. Reasonable thermal parameters for O100 were achieved using 
 ISOR instruction. To maintain a correct geometry of the water molecule, 
 the OH distances and HOH angle were restrained using DFIX and DANG 
 instructions.
;

_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^)+(0.0537P)^2^+0.0000P] 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         13765
_refine_ls_number_parameters     1005
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_restrained_S_all      0.818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.25401(8) 0.92277(7) 0.37134(6) 0.0277(4) Uani 1 1 d . . .
O2 O 0.49584(9) 0.81737(8) 0.25312(7) 0.0401(4) Uani 1 1 d . . .
O3 O 0.47658(8) 0.74463(7) 0.51147(6) 0.0289(4) Uani 1 1 d . . .
O4 O 0.21390(8) 0.84786(8) 0.61258(7) 0.0404(4) Uani 1 1 d . . .
O5 O 0.57332(8) 0.89377(7) 0.72218(6) 0.0281(4) Uani 1 1 d . . .
O6 O 0.81741(8) 0.79599(8) 0.59817(7) 0.0375(4) Uani 1 1 d . . .
O81 O 0.62333(12) 0.99977(9) 0.38318(9) 0.0675(6) Uani 1 1 d . . .
O82 O 0.61138(10) 0.95870(9) 0.46949(8) 0.0526(5) Uani 1 1 d . . .
N1 N 0.35861(9) 0.95444(9) 0.33749(8) 0.0266(4) Uani 1 1 d . . .
N2 N 0.37042(10) 0.86396(9) 0.39366(8) 0.0269(5) Uani 1 1 d . . .
N3 N 0.45623(10) 0.91288(9) 0.29029(8) 0.0293(5) Uani 1 1 d . . .
N4 N 0.46179(10) 0.81908(9) 0.34272(8) 0.0263(4) Uani 1 1 d . . .
N5 N 0.37474(9) 0.82047(8) 0.49343(7) 0.0246(4) Uani 1 1 d . . .
N6 N 0.44968(9) 0.80530(8) 0.58857(7) 0.0229(4) Uani 1 1 d . . .
N7 N 0.26876(9) 0.85767(9) 0.53373(8) 0.0266(4) Uani 1 1 d . . .
N8 N 0.34832(10) 0.85036(9) 0.62862(8) 0.0298(5) Uani 1 1 d . . .
N9 N 0.58648(9) 0.83286(9) 0.64044(7) 0.0232(4) Uani 1 1 d . . .
N10 N 0.65517(9) 0.92562(9) 0.66529(7) 0.0228(4) Uani 1 1 d . . .
N11 N 0.68655(10) 0.79277(9) 0.59598(8) 0.0270(4) Uani 1 1 d . . .
N12 N 0.75055(9) 0.88938(9) 0.61347(8) 0.0268(4) Uani 1 1 d . . .
N60 N 0.02248(10) 0.74620(10) 0.58969(8) 0.0349(5) Uani 1 1 d . B .
C1 C 0.32107(12) 0.91452(11) 0.36791(9) 0.0248(5) Uani 1 1 d . . .
C2 C 0.47350(12) 0.84661(12) 0.29163(11) 0.0311(6) Uani 1 1 d . . .
C3 C 0.43993(12) 0.93402(11) 0.34544(9) 0.0263(5) Uani 1 1 d . . .
H3A H 0.4786 0.9681 0.3679 0.032 Uiso 1 1 calc R . .
C4 C 0.44659(12) 0.86872(11) 0.38317(10) 0.0259(5) Uani 1 1 d . . .
H4A H 0.4904 0.8711 0.4224 0.031 Uiso 1 1 calc R . .
C5 C 0.43785(12) 0.78601(11) 0.52932(10) 0.0234(5) Uani 1 1 d . . .
C6 C 0.27148(13) 0.85174(11) 0.59376(11) 0.0308(6) Uani 1 1 d . . .
C7 C 0.34653(11) 0.87042(11) 0.52721(9) 0.0240(5) Uani 1 1 d . . .
H7A H 0.3501 0.9158 0.5108 0.029 Uiso 1 1 calc R . .
C8 C 0.40183(11) 0.86264(11) 0.59314(9) 0.0247(5) Uani 1 1 d . . .
H8A H 0.4348 0.9030 0.6074 0.030 Uiso 1 1 calc R . .
C9 C 0.60173(11) 0.88520(11) 0.68012(10) 0.0234(5) Uani 1 1 d . . .
C10 C 0.75751(13) 0.82315(12) 0.60235(10) 0.0297(6) Uani 1 1 d . . .
C11 C 0.62431(12) 0.84012(10) 0.59315(10) 0.0254(5) Uani 1 1 d . . .
H11A H 0.5848 0.8411 0.5517 0.030 Uiso 1 1 calc R . .
C12 C 0.66928(11) 0.90661(11) 0.60831(9) 0.0240(5) Uani 1 1 d . . .
H12A H 0.6480 0.9403 0.5756 0.029 Uiso 1 1 calc R . .
C13 C 0.48574(13) 0.95691(11) 0.25163(10) 0.0328(6) Uani 1 1 d . . .
H13A H 0.5356 0.9383 0.2476 0.039 Uiso 1 1 calc R . .
H13B H 0.4984 1.0002 0.2725 0.039 Uiso 1 1 calc R . .
C14 C 0.43025(12) 0.96859(11) 0.18843(10) 0.0291(6) Uani 1 1 d . . .
C15 C 0.35361(13) 0.94370(12) 0.16879(11) 0.0370(6) Uani 1 1 d . . .
H15A H 0.3351 0.9159 0.1951 0.044 Uiso 1 1 calc R . .
C16 C 0.30433(14) 0.95909(13) 0.11153(11) 0.0435(7) Uani 1 1 d . . .
H16A H 0.2518 0.9425 0.0990 0.052 Uiso 1 1 calc R . .
C17 C 0.33043(15) 0.99824(12) 0.07226(12) 0.0434(7) Uani 1 1 d . . .
H17A H 0.2961 1.0090 0.0330 0.052 Uiso 1 1 calc R . .
C18 C 0.40710(15) 1.02159(12) 0.09070(11) 0.0424(7) Uani 1 1 d . . .
H18A H 0.4261 1.0479 0.0637 0.051 Uiso 1 1 calc R . .
C19 C 0.45608(14) 1.00677(12) 0.14813(11) 0.0376(6) Uani 1 1 d . . .
H19A H 0.5087 1.0231 0.1603 0.045 Uiso 1 1 calc R . .
C20 C 0.48651(13) 0.75195(11) 0.36134(11) 0.0338(6) Uani 1 1 d . . .
H20A H 0.5168 0.7522 0.4053 0.041 Uiso 1 1 calc R . .
H20B H 0.5226 0.7368 0.3383 0.041 Uiso 1 1 calc R . .
C21 C 0.41932(13) 0.70280(11) 0.35143(10) 0.0305(6) Uani 1 1 d . . .
C22 C 0.35024(14) 0.71079(12) 0.30440(10) 0.0378(6) Uani 1 1 d . . .
H22A H 0.3457 0.7464 0.2765 0.045 Uiso 1 1 calc R . .
C23 C 0.28742(16) 0.66770(14) 0.29723(12) 0.0494(7) Uani 1 1 d . . .
H23A H 0.2400 0.6741 0.2649 0.059 Uiso 1 1 calc R . .
C24 C 0.29361(18) 0.61537(14) 0.33712(13) 0.0561(8) Uani 1 1 d . . .
H24A H 0.2505 0.5859 0.3324 0.067 Uiso 1 1 calc R . .
C25 C 0.36230(18) 0.60616(13) 0.38357(13) 0.0524(8) Uani 1 1 d . . .
H25A H 0.3672 0.5697 0.4106 0.063 Uiso 1 1 calc R . .
C26 C 0.42448(15) 0.64998(12) 0.39108(11) 0.0415(7) Uani 1 1 d . . .
H26A H 0.4714 0.6438 0.4239 0.050 Uiso 1 1 calc R . .
C27 C 0.34646(12) 0.81203(11) 0.42800(9) 0.0256(5) Uani 1 1 d . . .
H27A H 0.2880 0.8100 0.4153 0.031 Uiso 1 1 calc R . .
H27B H 0.3660 0.7691 0.4174 0.031 Uiso 1 1 calc R . .
C28 C 0.19562(12) 0.86924(11) 0.48557(10) 0.0298(6) Uani 1 1 d . . .
H28A H 0.2041 0.9054 0.4590 0.036 Uiso 1 1 calc R . .
H28B H 0.1549 0.8842 0.5043 0.036 Uiso 1 1 calc R . .
C29 C 0.16503(12) 0.80904(12) 0.44651(10) 0.0291(6) Uani 1 1 d . . .
C30 C 0.18079(13) 0.74590(13) 0.46927(11) 0.0376(6) Uani 1 1 d . . .
H30A H 0.2097 0.7395 0.5110 0.045 Uiso 1 1 calc R . .
C31 C 0.15498(15) 0.69164(14) 0.43200(13) 0.0520(7) Uani 1 1 d . . .
H31A H 0.1665 0.6483 0.4484 0.062 Uiso 1 1 calc R . .
C32 C 0.11292(15) 0.69958(16) 0.37163(14) 0.0575(8) Uani 1 1 d . . .
H32A H 0.0956 0.6621 0.3461 0.069 Uiso 1 1 calc R . .
C33 C 0.09624(15) 0.76237(16) 0.34863(13) 0.0534(8) Uani 1 1 d . . .
H33A H 0.0667 0.7684 0.3070 0.064 Uiso 1 1 calc R . .
C34 C 0.12209(13) 0.81683(13) 0.38557(11) 0.0400(6) Uani 1 1 d . . .
H34A H 0.1103 0.8601 0.3691 0.048 Uiso 1 1 calc R . .
C35 C 0.36976(13) 0.86141(12) 0.69423(10) 0.0392(7) Uani 1 1 d . . .
H35A H 0.3292 0.8901 0.7031 0.047 Uiso 1 1 calc R . .
H35B H 0.4206 0.8856 0.7071 0.047 Uiso 1 1 calc R . .
C36 C 0.37771(12) 0.79959(14) 0.73189(11) 0.0364(6) Uani 1 1 d . . .
C37 C 0.39105(15) 0.80600(16) 0.79431(12) 0.0575(8) Uani 1 1 d . . .
H37A H 0.3949 0.8488 0.8121 0.069 Uiso 1 1 calc R . .
C38 C 0.39885(18) 0.7506(2) 0.83084(14) 0.0755(11) Uani 1 1 d . . .
H38A H 0.4082 0.7558 0.8736 0.091 Uiso 1 1 calc R . .
C39 C 0.39343(16) 0.6886(2) 0.80658(15) 0.0670(9) Uani 1 1 d . . .
H39A H 0.3982 0.6508 0.8321 0.080 Uiso 1 1 calc R . .
C40 C 0.38099(15) 0.68127(16) 0.74511(14) 0.0595(8) Uani 1 1 d . . .
H40A H 0.3780 0.6383 0.7278 0.071 Uiso 1 1 calc R . .
C41 C 0.37274(14) 0.73719(15) 0.70788(12) 0.0478(7) Uani 1 1 d . . .
H41A H 0.3635 0.7318 0.6651 0.057 Uiso 1 1 calc R . .
C42 C 0.52132(11) 0.78800(11) 0.63596(9) 0.0254(5) Uani 1 1 d . . .
H42A H 0.5375 0.7428 0.6280 0.030 Uiso 1 1 calc R . .
H42B H 0.5099 0.7871 0.6757 0.030 Uiso 1 1 calc R . .
C43 C 0.67266(13) 0.72398(11) 0.57815(10) 0.0314(6) Uani 1 1 d . . .
H43A H 0.7175 0.7076 0.5648 0.038 Uiso 1 1 calc R . .
H43B H 0.6244 0.7210 0.5428 0.038 Uiso 1 1 calc R . .
C44 C 0.66298(12) 0.67959(11) 0.62857(10) 0.0282(6) Uani 1 1 d . . .
C45 C 0.61466(13) 0.62461(12) 0.61573(11) 0.0378(6) Uani 1 1 d . . .
H45A H 0.5867 0.6143 0.5745 0.045 Uiso 1 1 calc R . .
C46 C 0.60668(14) 0.58434(13) 0.66241(13) 0.0447(7) Uani 1 1 d . . .
H46A H 0.5737 0.5464 0.6529 0.054 Uiso 1 1 calc R . .
C47 C 0.64584(14) 0.59866(13) 0.72234(13) 0.0443(7) Uani 1 1 d . . .
H47A H 0.6397 0.5712 0.7543 0.053 Uiso 1 1 calc R . .
C48 C 0.69410(14) 0.65340(13) 0.73549(12) 0.0460(7) Uani 1 1 d . . .
H48A H 0.7214 0.6640 0.7768 0.055 Uiso 1 1 calc R . .
C49 C 0.70293(13) 0.69302(12) 0.68877(11) 0.0378(6) Uani 1 1 d . . .
H49A H 0.7372 0.7302 0.6984 0.045 Uiso 1 1 calc R . .
C50 C 0.80470(12) 0.93562(11) 0.59801(10) 0.0308(6) Uani 1 1 d . . .
H50A H 0.7755 0.9768 0.5822 0.037 Uiso 1 1 calc R . .
H50B H 0.8223 0.9162 0.5645 0.037 Uiso 1 1 calc R . .
C51 C 0.87676(12) 0.95345(11) 0.64979(11) 0.0294(6) Uani 1 1 d . . .
C52 C 0.93213(14) 0.99609(12) 0.63879(12) 0.0431(7) Uani 1 1 d . . .
H52A H 0.9252 1.0122 0.5986 0.052 Uiso 1 1 calc R . .
C53 C 0.99718(15) 1.01542(14) 0.68563(14) 0.0558(8) Uani 1 1 d . . .
H53A H 1.0345 1.0450 0.6775 0.067 Uiso 1 1 calc R . .
C54 C 1.00844(14) 0.99221(13) 0.74416(13) 0.0472(7) Uani 1 1 d . . .
H54A H 1.0531 1.0059 0.7764 0.057 Uiso 1 1 calc R . .
C55 C 0.95501(14) 0.94940(12) 0.75539(12) 0.0420(7) Uani 1 1 d . . .
H55A H 0.9626 0.9328 0.7955 0.050 Uiso 1 1 calc R . .
C56 C 0.88956(13) 0.93004(11) 0.70826(11) 0.0350(6) Uani 1 1 d . . .
H56A H 0.8528 0.9000 0.7165 0.042 Uiso 1 1 calc R . .
C57 C 0.67926(12) 0.98777(11) 0.69595(10) 0.0264(5) Uani 1 1 d . . .
H57A H 0.7371 0.9924 0.7044 0.032 Uiso 1 1 calc R . .
H57B H 0.6681 0.9866 0.7358 0.032 Uiso 1 1 calc R . .
C61 C 0.01372(14) 0.77797(13) 0.64779(11) 0.0420(7) Uani 1 1 d . . .
H61A H -0.0391 0.7988 0.6380 0.050 Uiso 1 1 calc R A 1
H61B H 0.0156 0.7426 0.6781 0.050 Uiso 1 1 calc R A 1
C62A C 0.07543(16) 0.82964(15) 0.67721(12) 0.0595(9) Uani 0.464(8) 1 d PD B 1
H62A H 0.0971 0.8463 0.6448 0.071 Uiso 0.464(8) 1 calc PR B 1
H62B H 0.0470 0.8671 0.6890 0.071 Uiso 0.464(8) 1 calc PR B 1
C63A C 0.1386(4) 0.8155(3) 0.7268(3) 0.047(2) Uani 0.464(8) 1 d PDU B 1
H63A H 0.1756 0.7869 0.7134 0.056 Uiso 0.464(8) 1 calc PR B 1
H63B H 0.1195 0.7898 0.7564 0.056 Uiso 0.464(8) 1 calc PR B 1
C64A C 0.1841(9) 0.8760(9) 0.7598(7) 0.065(4) Uani 0.464(8) 1 d PDU B 1
H64A H 0.2061 0.9005 0.7317 0.098 Uiso 0.464(8) 1 calc PR B 1
H64B H 0.2271 0.8613 0.7952 0.098 Uiso 0.464(8) 1 calc PR B 1
H64C H 0.1482 0.9048 0.7735 0.098 Uiso 0.464(8) 1 calc PR B 1
C62B C 0.07543(16) 0.82964(15) 0.67721(12) 0.0595(9) Uani 0.536(8) 1 d PD B 2
H62C H 0.0550 0.8739 0.6618 0.071 Uiso 0.536(8) 1 calc PR B 2
H62D H 0.1235 0.8214 0.6648 0.071 Uiso 0.536(8) 1 calc PR B 2
C63B C 0.0976(4) 0.8297(3) 0.7465(2) 0.0452(18) Uani 0.536(8) 1 d PDU B 2
H63C H 0.0512 0.8438 0.7591 0.054 Uiso 0.536(8) 1 calc PR B 2
H63D H 0.1114 0.7841 0.7617 0.054 Uiso 0.536(8) 1 calc PR B 2
C64B C 0.1665(7) 0.8752(7) 0.7760(6) 0.061(3) Uani 0.536(8) 1 d PDU B 2
H64D H 0.2158 0.8543 0.7747 0.092 Uiso 0.536(8) 1 calc PR B 2
H64E H 0.1686 0.8834 0.8186 0.092 Uiso 0.536(8) 1 calc PR B 2
H64F H 0.1595 0.9173 0.7537 0.092 Uiso 0.536(8) 1 calc PR B 2
C65 C -0.04865(13) 0.70178(12) 0.56556(11) 0.0378(6) Uani 1 1 d . . .
H65A H -0.0966 0.7298 0.5526 0.045 Uiso 1 1 calc R B .
H65B H -0.0535 0.6732 0.5993 0.045 Uiso 1 1 calc R . .
C66 C -0.04635(13) 0.65791(13) 0.51209(11) 0.0455(7) Uani 1 1 d D B .
H66A H -0.0279 0.6841 0.4825 0.055 Uiso 1 1 calc R . .
H66B H -0.0084 0.6213 0.5271 0.055 Uiso 1 1 calc R . .
C67 C -0.12712(14) 0.62962(13) 0.48044(12) 0.0489(7) Uani 1 1 d D . .
H67A H -0.1623 0.6659 0.4594 0.059 Uiso 1 1 calc R B .
H67B H -0.1495 0.6108 0.5116 0.059 Uiso 1 1 calc R . .
C68 C -0.12581(17) 0.57637(15) 0.43427(12) 0.0667(9) Uani 1 1 d D B .
H68A H -0.1800 0.5621 0.4134 0.100 Uiso 1 1 calc R . .
H68B H -0.0950 0.5385 0.4553 0.100 Uiso 1 1 calc R . .
H68C H -0.1016 0.5940 0.4042 0.100 Uiso 1 1 calc R . .
C69 C 0.09846(13) 0.70787(13) 0.60225(11) 0.0406(7) Uani 1 1 d . . .
H69A H 0.1429 0.7392 0.6176 0.049 Uiso 1 1 calc R B .
H69B H 0.1021 0.6898 0.5630 0.049 Uiso 1 1 calc R . .
C70 C 0.10942(14) 0.65105(13) 0.64768(11) 0.0436(7) Uani 1 1 d D B .
H70A H 0.0620 0.6224 0.6367 0.052 Uiso 1 1 calc R . .
H70B H 0.1169 0.6687 0.6893 0.052 Uiso 1 1 calc R . .
C71 C 0.18211(14) 0.61081(14) 0.64611(12) 0.0540(8) Uani 1 1 d D . .
H71A H 0.1727 0.5920 0.6047 0.065 Uiso 1 1 calc R B .
H71B H 0.2281 0.6409 0.6538 0.065 Uiso 1 1 calc R . .
C72 C 0.20242(18) 0.55433(15) 0.69294(13) 0.0723(9) Uani 1 1 d D B .
H72A H 0.2481 0.5298 0.6886 0.108 Uiso 1 1 calc R . .
H72B H 0.1571 0.5244 0.6859 0.108 Uiso 1 1 calc R . .
H72C H 0.2150 0.5727 0.7343 0.108 Uiso 1 1 calc R . .
C73 C 0.02559(13) 0.79850(12) 0.54294(10) 0.0352(6) Uani 1 1 d . . .
H73A H 0.0320 0.7757 0.5065 0.042 Uiso 1 1 calc R B .
H73B H 0.0735 0.8257 0.5603 0.042 Uiso 1 1 calc R . .
C74 C -0.04501(13) 0.84503(12) 0.52195(11) 0.0418(7) Uani 1 1 d D B .
H74A H -0.0932 0.8191 0.5020 0.050 Uiso 1 1 calc R . .
H74B H -0.0532 0.8678 0.5578 0.050 Uiso 1 1 calc R . .
C75 C -0.03162(14) 0.89578(12) 0.47750(11) 0.0433(7) Uani 1 1 d D . .
H75A H -0.0182 0.8726 0.4439 0.052 Uiso 1 1 calc R B .
H75B H 0.0140 0.9238 0.4988 0.052 Uiso 1 1 calc R . .
C76 C -0.10280(14) 0.93972(13) 0.45062(12) 0.0536(8) Uani 1 1 d D B .
H76A H -0.0911 0.9709 0.4218 0.080 Uiso 1 1 calc R . .
H76B H -0.1152 0.9643 0.4835 0.080 Uiso 1 1 calc R . .
H76C H -0.1482 0.9123 0.4292 0.080 Uiso 1 1 calc R . .
C80 C 0.66597(12) 0.89075(12) 0.40692(10) 0.0317(6) Uani 1 1 d . . .
C81 C 0.68304(15) 0.83915(14) 0.44871(12) 0.0502(7) Uani 1 1 d . . .
H81A H 0.6724 0.8445 0.4867 0.060 Uiso 1 1 calc R . .
C82 C 0.71499(17) 0.78047(15) 0.43669(13) 0.0592(8) Uani 1 1 d . . .
H82A H 0.7278 0.7463 0.4664 0.071 Uiso 1 1 calc R . .
C83 C 0.72803(16) 0.77217(14) 0.38083(14) 0.0558(8) Uani 1 1 d . . .
H83A H 0.7490 0.7316 0.3714 0.067 Uiso 1 1 calc R . .
C84 C 0.71076(15) 0.82244(15) 0.33890(12) 0.0548(8) Uani 1 1 d . . .
H84A H 0.7200 0.8166 0.3005 0.066 Uiso 1 1 calc R . .
C85 C 0.68016(13) 0.88125(13) 0.35185(11) 0.0391(6) Uani 1 1 d . . .
H85A H 0.6687 0.9157 0.3223 0.047 Uiso 1 1 calc R . .
C86 C 0.63177(13) 0.95459(14) 0.42150(12) 0.0391(6) Uani 1 1 d . . .
C91 C 0.6575(3) 0.36489(17) 0.4488(2) 0.1317(18) Uani 1 1 d . . .
H91A H 0.6247 0.3254 0.4362 0.198 Uiso 1 1 calc R . .
H91B H 0.6868 0.3616 0.4923 0.198 Uiso 1 1 calc R . .
H91C H 0.6948 0.3683 0.4248 0.198 Uiso 1 1 calc R . .
C92 C 0.60957(18) 0.42081(18) 0.43895(16) 0.0820(11) Uani 1 1 d . . .
H92A H 0.5720 0.4176 0.3973 0.098 Uiso 1 1 calc R . .
H92B H 0.5781 0.4194 0.4681 0.098 Uiso 1 1 calc R . .
O93 O 0.64573(12) 0.48146(11) 0.44431(10) 0.0796(7) Uani 1 1 d . . .
C94 C 0.6040(2) 0.53798(18) 0.43917(18) 0.0966(12) Uani 1 1 d . . .
H94A H 0.5774 0.5382 0.4715 0.116 Uiso 1 1 calc R . .
H94B H 0.5622 0.5373 0.3994 0.116 Uiso 1 1 calc R . .
C95 C 0.64675(19) 0.59835(16) 0.44318(16) 0.0885(11) Uani 1 1 d . . .
H95A H 0.6096 0.6354 0.4327 0.133 Uiso 1 1 calc R . .
H95B H 0.6783 0.5971 0.4146 0.133 Uiso 1 1 calc R . .
H95C H 0.6817 0.6040 0.4849 0.133 Uiso 1 1 calc R . .
O100 O 0.49927(18) 0.94374(16) 0.52955(14) 0.0361(8) Uani 0.50 1 d PDU . .
H101 H 0.475(2) 0.9827(12) 0.5297(19) 0.054 Uiso 0.50 1 d PD . .
H102 H 0.509(2) 0.953(2) 0.4949(11) 0.054 Uiso 0.50 1 d PD . .
O101 O 0.2275(4) 0.9829(3) 0.6679(3) 0.176(3) Uani 0.50 1 d P . .

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 0.0206(8) 0.0305(10) 0.0341(9) 0.0015(7) 0.0113(7) 0.0017(7)
O2 0.0462(10) 0.0431(11) 0.0385(10) -0.0080(9) 0.0242(8) 0.0046(9)
O3 0.0286(8) 0.0286(10) 0.0296(9) -0.0032(7) 0.0089(7) 0.0066(7)
O4 0.0282(9) 0.0599(12) 0.0405(10) -0.0037(9) 0.0215(8) -0.0049(8)
O5 0.0298(8) 0.0344(10) 0.0241(9) -0.0007(7) 0.0143(7) -0.0027(7)
O6 0.0273(9) 0.0385(11) 0.0523(11) -0.0053(9) 0.0204(8) 0.0013(8)
O81 0.1035(17) 0.0449(14) 0.0608(14) 0.0098(11) 0.0348(12) 0.0225(12)
O82 0.0519(11) 0.0735(14) 0.0346(11) -0.0087(10) 0.0163(9) 0.0164(10)
N1 0.0221(9) 0.0258(12) 0.0343(11) 0.0069(9) 0.0120(9) 0.0030(9)
N2 0.0227(10) 0.0282(12) 0.0327(12) 0.0101(9) 0.0125(8) 0.0056(9)
N3 0.0344(11) 0.0293(13) 0.0295(12) 0.0007(9) 0.0179(9) 0.0007(9)
N4 0.0295(10) 0.0232(12) 0.0290(11) 0.0004(9) 0.0130(9) 0.0039(9)
N5 0.0245(10) 0.0273(12) 0.0222(11) -0.0016(9) 0.0073(8) 0.0076(9)
N6 0.0221(9) 0.0259(12) 0.0211(10) -0.0018(9) 0.0070(8) 0.0028(8)
N7 0.0183(9) 0.0358(12) 0.0277(11) -0.0011(9) 0.0098(8) -0.0024(9)
N8 0.0225(10) 0.0446(13) 0.0249(11) -0.0044(10) 0.0107(8) -0.0012(9)
N9 0.0232(9) 0.0276(12) 0.0218(10) -0.0028(9) 0.0112(8) -0.0057(8)
N10 0.0252(10) 0.0235(12) 0.0229(10) -0.0031(9) 0.0120(8) -0.0037(8)
N11 0.0243(10) 0.0243(12) 0.0349(12) -0.0032(9) 0.0125(9) -0.0025(9)
N12 0.0235(10) 0.0249(12) 0.0367(12) -0.0028(9) 0.0160(9) -0.0028(9)
N60 0.0283(11) 0.0467(14) 0.0345(12) -0.0002(10) 0.0167(9) -0.0062(10)
C1 0.0244(12) 0.0266(15) 0.0233(13) -0.0029(11) 0.0069(10) -0.0017(11)
C2 0.0241(12) 0.0367(17) 0.0335(15) -0.0030(13) 0.0102(11) 0.0010(11)
C3 0.0206(11) 0.0318(15) 0.0274(13) -0.0023(11) 0.0085(10) -0.0005(10)
C4 0.0212(11) 0.0310(15) 0.0256(13) -0.0016(11) 0.0073(10) 0.0015(10)
C5 0.0206(12) 0.0236(14) 0.0275(14) -0.0007(11) 0.0094(10) -0.0043(10)
C6 0.0290(13) 0.0319(15) 0.0356(15) -0.0034(12) 0.0159(11) -0.0016(11)
C7 0.0213(11) 0.0232(14) 0.0296(13) -0.0009(11) 0.0110(10) -0.0002(10)
C8 0.0213(11) 0.0287(15) 0.0259(13) -0.0014(11) 0.0096(10) -0.0006(10)
C9 0.0195(11) 0.0268(15) 0.0232(13) 0.0056(11) 0.0053(10) 0.0029(10)
C10 0.0267(13) 0.0371(17) 0.0281(14) -0.0009(12) 0.0125(10) -0.0018(12)
C11 0.0236(11) 0.0312(15) 0.0228(13) -0.0012(11) 0.0090(10) -0.0024(10)
C12 0.0216(11) 0.0283(14) 0.0229(13) 0.0030(11) 0.0078(10) 0.0020(10)
C13 0.0322(13) 0.0356(15) 0.0361(15) 0.0009(12) 0.0184(12) -0.0011(11)
C14 0.0323(13) 0.0282(15) 0.0324(14) -0.0027(11) 0.0183(11) 0.0021(11)
C15 0.0425(15) 0.0395(17) 0.0342(15) -0.0032(13) 0.0194(12) -0.0064(12)
C16 0.0400(15) 0.0518(19) 0.0391(17) -0.0088(14) 0.0126(13) -0.0100(13)
C17 0.0477(16) 0.0429(18) 0.0367(16) 0.0000(13) 0.0083(13) 0.0058(14)
C18 0.0516(17) 0.0383(17) 0.0416(17) 0.0125(13) 0.0203(14) 0.0049(13)
C19 0.0357(14) 0.0346(16) 0.0466(17) 0.0028(13) 0.0186(13) -0.0005(12)
C20 0.0319(13) 0.0367(17) 0.0333(14) 0.0010(12) 0.0106(11) 0.0105(12)
C21 0.0397(14) 0.0264(15) 0.0269(14) -0.0046(12) 0.0123(11) 0.0044(12)
C22 0.0502(16) 0.0319(16) 0.0297(14) -0.0026(12) 0.0092(12) -0.0025(13)
C23 0.0578(18) 0.049(2) 0.0373(17) -0.0114(15) 0.0075(13) -0.0171(15)
C24 0.080(2) 0.045(2) 0.0475(19) -0.0157(16) 0.0256(17) -0.0259(17)
C25 0.086(2) 0.0291(18) 0.0465(18) -0.0021(14) 0.0265(17) -0.0048(16)
C26 0.0536(17) 0.0322(17) 0.0377(16) -0.0031(13) 0.0120(13) 0.0102(14)
C27 0.0250(11) 0.0265(14) 0.0265(13) 0.0009(11) 0.0096(10) 0.0017(10)
C28 0.0223(12) 0.0343(15) 0.0347(14) 0.0024(12) 0.0112(10) 0.0015(11)
C29 0.0197(11) 0.0349(16) 0.0356(15) -0.0018(12) 0.0126(11) -0.0044(11)
C30 0.0381(14) 0.0374(18) 0.0408(16) 0.0023(14) 0.0170(12) -0.0066(13)
C31 0.0545(17) 0.0384(19) 0.063(2) -0.0015(16) 0.0169(16) -0.0101(14)
C32 0.0509(18) 0.056(2) 0.063(2) -0.0192(18) 0.0120(16) -0.0186(16)
C33 0.0419(16) 0.069(2) 0.0423(18) -0.0087(17) 0.0012(13) -0.0158(16)
C34 0.0288(13) 0.0460(18) 0.0424(16) 0.0021(14) 0.0062(12) -0.0055(12)
C35 0.0313(13) 0.0555(19) 0.0340(15) -0.0112(14) 0.0144(11) -0.0036(12)
C36 0.0226(12) 0.059(2) 0.0294(15) 0.0007(14) 0.0111(11) 0.0010(12)
C37 0.0562(18) 0.084(2) 0.0316(17) 0.0033(17) 0.0118(14) 0.0215(17)
C38 0.073(2) 0.120(3) 0.0349(19) 0.017(2) 0.0187(16) 0.032(2)
C39 0.059(2) 0.095(3) 0.052(2) 0.032(2) 0.0229(16) 0.0183(19)
C40 0.0511(18) 0.066(2) 0.062(2) 0.0106(18) 0.0172(15) -0.0026(15)
C41 0.0429(16) 0.064(2) 0.0371(17) 0.0095(16) 0.0128(13) -0.0093(15)
C42 0.0246(12) 0.0275(14) 0.0258(13) 0.0020(11) 0.0103(10) -0.0017(10)
C43 0.0292(13) 0.0330(16) 0.0344(14) -0.0074(12) 0.0129(11) -0.0016(11)
C44 0.0226(12) 0.0253(15) 0.0379(15) -0.0020(12) 0.0109(11) 0.0042(11)
C45 0.0355(14) 0.0355(16) 0.0427(16) -0.0054(13) 0.0120(12) -0.0052(12)
C46 0.0437(15) 0.0329(17) 0.060(2) -0.0016(15) 0.0189(15) -0.0099(13)
C47 0.0405(15) 0.0421(18) 0.0516(18) 0.0133(15) 0.0156(14) 0.0049(13)
C48 0.0443(15) 0.0454(18) 0.0403(17) 0.0096(14) 0.0004(13) 0.0018(14)
C49 0.0305(13) 0.0331(16) 0.0429(16) 0.0033(13) 0.0003(12) -0.0017(11)
C50 0.0285(12) 0.0325(15) 0.0370(14) 0.0022(12) 0.0185(11) -0.0018(11)
C51 0.0262(12) 0.0272(14) 0.0397(15) -0.0045(12) 0.0172(11) 0.0010(11)
C52 0.0389(15) 0.0406(17) 0.0526(17) 0.0023(14) 0.0178(13) -0.0091(13)
C53 0.0425(17) 0.051(2) 0.074(2) -0.0033(17) 0.0178(16) -0.0216(14)
C54 0.0339(15) 0.0463(19) 0.057(2) -0.0140(16) 0.0072(13) -0.0024(13)
C55 0.0378(15) 0.0452(18) 0.0429(16) -0.0006(14) 0.0116(13) 0.0038(13)
C56 0.0287(13) 0.0336(16) 0.0461(16) -0.0023(13) 0.0163(12) -0.0005(11)
C57 0.0235(12) 0.0296(15) 0.0268(13) -0.0008(11) 0.0085(10) -0.0004(11)
C61 0.0417(15) 0.0578(19) 0.0349(15) -0.0016(14) 0.0242(12) -0.0067(13)
C62A 0.0642(19) 0.084(2) 0.0360(17) -0.0132(16) 0.0244(15) -0.0308(17)
C63A 0.034(4) 0.055(4) 0.055(4) 0.003(3) 0.019(3) 0.001(3)
C64A 0.052(7) 0.084(7) 0.053(8) -0.020(7) 0.006(5) 0.000(5)
C62B 0.0642(19) 0.084(2) 0.0360(17) -0.0132(16) 0.0244(15) -0.0308(17)
C63B 0.046(3) 0.040(3) 0.053(4) -0.007(3) 0.019(3) 0.005(3)
C64B 0.063(6) 0.052(5) 0.058(7) -0.005(5) 0.004(5) 0.000(4)
C65 0.0287(13) 0.0443(17) 0.0447(16) -0.0002(13) 0.0175(12) -0.0060(12)
C66 0.0388(15) 0.0563(19) 0.0449(17) -0.0024(14) 0.0180(13) -0.0068(13)
C67 0.0431(16) 0.0488(19) 0.0532(18) 0.0022(15) 0.0119(13) -0.0013(13)
C68 0.073(2) 0.071(2) 0.055(2) -0.0150(18) 0.0174(16) -0.0117(17)
C69 0.0281(13) 0.0614(19) 0.0375(15) 0.0025(14) 0.0176(11) 0.0003(13)
C70 0.0385(14) 0.0571(19) 0.0390(16) 0.0031(14) 0.0172(12) -0.0031(13)
C71 0.0382(15) 0.070(2) 0.0528(18) 0.0217(16) 0.0121(13) 0.0078(14)
C72 0.070(2) 0.079(2) 0.067(2) -0.0003(19) 0.0201(17) 0.0129(18)
C73 0.0304(13) 0.0452(17) 0.0359(15) 0.0001(13) 0.0187(11) -0.0067(12)
C74 0.0318(13) 0.0544(18) 0.0432(16) 0.0049(14) 0.0172(12) -0.0032(13)
C75 0.0367(14) 0.0484(18) 0.0484(17) 0.0019(14) 0.0181(12) -0.0039(13)
C76 0.0474(16) 0.062(2) 0.0536(18) 0.0057(16) 0.0176(14) 0.0017(15)
C80 0.0228(12) 0.0374(16) 0.0329(15) -0.0016(13) 0.0051(11) 0.0018(11)
C81 0.0616(18) 0.055(2) 0.0391(17) 0.0132(15) 0.0222(14) 0.0143(15)
C82 0.076(2) 0.050(2) 0.059(2) 0.0158(16) 0.0315(17) 0.0185(16)
C83 0.0629(19) 0.0420(19) 0.059(2) -0.0014(16) 0.0134(16) 0.0183(15)
C84 0.0600(18) 0.069(2) 0.0348(17) -0.0025(16) 0.0136(14) 0.0254(16)
C85 0.0463(15) 0.0444(18) 0.0302(15) 0.0065(13) 0.0169(12) 0.0151(13)
C86 0.0311(14) 0.0441(19) 0.0387(17) -0.0050(14) 0.0052(13) 0.0030(13)
C91 0.154(4) 0.051(3) 0.247(5) -0.013(3) 0.147(4) -0.005(3)
C92 0.059(2) 0.066(3) 0.114(3) 0.015(2) 0.016(2) -0.0049(19)
O93 0.0729(15) 0.0481(15) 0.128(2) -0.0192(14) 0.0454(14) -0.0062(13)
C94 0.068(2) 0.065(3) 0.140(4) 0.012(2) 0.006(2) 0.019(2)
C95 0.084(3) 0.056(2) 0.126(3) -0.022(2) 0.033(2) -0.002(2)
O100 0.0320(11) 0.0391(12) 0.0411(11) -0.0071(9) 0.0169(9) 0.0005(9)
O101 0.145(6) 0.156(6) 0.209(7) 0.022(5) 0.025(5) 0.030(5)

_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 1.226(2) . ?
O2 C2 1.222(2) . ?
O3 C5 1.227(2) . ?
O4 C6 1.223(2) . ?
O5 C9 1.225(2) . ?
O6 C10 1.224(2) . ?
O81 C86 1.245(3) . ?
O82 C86 1.258(3) . ?
N1 C1 1.362(3) . ?
N1 C57 1.448(3) 3_676 ?
N1 C3 1.458(2) . ?
N2 C1 1.360(3) . ?
N2 C4 1.443(2) . ?
N2 C27 1.449(2) . ?
N3 C2 1.372(3) . ?
N3 C3 1.442(2) . ?
N3 C13 1.458(3) . ?
N4 C2 1.366(3) . ?
N4 C4 1.444(2) . ?
N4 C20 1.450(3) . ?
N5 C5 1.366(2) . ?
N5 C27 1.443(2) . ?
N5 C7 1.449(2) . ?
N6 C5 1.368(2) . ?
N6 C42 1.448(2) . ?
N6 C8 1.458(2) . ?
N7 C6 1.367(3) . ?
N7 C28 1.450(2) . ?
N7 C7 1.453(2) . ?
N8 C6 1.359(3) . ?
N8 C8 1.442(2) . ?
N8 C35 1.454(3) . ?
N9 C9 1.368(3) . ?
N9 C11 1.441(2) . ?
N9 C42 1.448(2) . ?
N10 C9 1.368(2) . ?
N10 C57 1.441(2) . ?
N10 C12 1.452(2) . ?
N11 C10 1.368(3) . ?
N11 C11 1.447(2) . ?
N11 C43 1.449(3) . ?
N12 C10 1.375(3) . ?
N12 C12 1.452(2) . ?
N12 C50 1.457(2) . ?
N60 C69 1.506(3) . ?
N60 C65 1.513(3) . ?
N60 C73 1.517(3) . ?
N60 C61 1.527(3) . ?
C3 C4 1.563(3) . ?
C7 C8 1.546(3) . ?
C11 C12 1.548(3) . ?
C13 C14 1.508(3) . ?
C14 C19 1.382(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.379(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.377(3) . ?
C20 C21 1.515(3) . ?
C21 C22 1.380(3) . ?
C21 C26 1.387(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.371(4) . ?
C25 C26 1.384(3) . ?
C28 C29 1.512(3) . ?
C29 C30 1.375(3) . ?
C29 C34 1.387(3) . ?
C30 C31 1.382(3) . ?
C31 C32 1.372(3) . ?
C32 C33 1.372(4) . ?
C33 C34 1.381(3) . ?
C35 C36 1.501(3) . ?
C36 C41 1.368(3) . ?
C36 C37 1.385(3) . ?
C37 C38 1.380(4) . ?
C38 C39 1.363(4) . ?
C39 C40 1.368(4) . ?
C40 C41 1.397(3) . ?
C43 C44 1.512(3) . ?
C44 C49 1.378(3) . ?
C44 C45 1.380(3) . ?
C45 C46 1.384(3) . ?
C46 C47 1.373(3) . ?
C47 C48 1.376(3) . ?
C48 C49 1.383(3) . ?
C50 C51 1.507(3) . ?
C51 C56 1.375(3) . ?
C51 C52 1.384(3) . ?
C52 C53 1.378(3) . ?
C53 C54 1.378(3) . ?
C54 C55 1.363(3) . ?
C55 C56 1.386(3) . ?
C57 N1 1.448(3) 3_676 ?
C61 C62A 1.518(3) . ?
C62A C63A 1.368(6) . ?
C63A C64A 1.534(11) . ?
C63B C64B 1.517(9) . ?
C65 C66 1.523(3) . ?
C66 C67 1.512(3) . ?
C67 C68 1.514(3) . ?
C69 C70 1.523(3) . ?
C70 C71 1.533(3) . ?
C71 C72 1.534(3) . ?
C73 C74 1.525(3) . ?
C74 C75 1.513(3) . ?
C75 C76 1.516(3) . ?
C80 C85 1.372(3) . ?
C80 C81 1.387(3) . ?
C80 C86 1.504(3) . ?
C81 C82 1.377(3) . ?
C82 C83 1.377(4) . ?
C83 C84 1.369(3) . ?
C84 C85 1.375(3) . ?
C91 C92 1.392(4) . ?
C92 O93 1.372(3) . ?
O93 C94 1.346(3) . ?
C94 C95 1.424(4) . ?

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
C1 N1 C57 121.90(17) . 3_676 ?
C1 N1 C3 112.56(18) . . ?
C57 N1 C3 125.47(17) 3_676 . ?
C1 N2 C4 112.99(17) . . ?
C1 N2 C27 121.68(17) . . ?
C4 N2 C27 125.32(16) . . ?
C2 N3 C3 111.77(18) . . ?
C2 N3 C13 119.44(19) . . ?
C3 N3 C13 123.57(18) . . ?
C2 N4 C4 111.82(18) . . ?
C2 N4 C20 121.56(19) . . ?
C4 N4 C20 123.95(18) . . ?
C5 N5 C27 122.35(17) . . ?
C5 N5 C7 112.61(17) . . ?
C27 N5 C7 124.69(17) . . ?
C5 N6 C42 121.19(17) . . ?
C5 N6 C8 112.14(17) . . ?
C42 N6 C8 122.52(17) . . ?
C6 N7 C28 122.42(17) . . ?
C6 N7 C7 111.58(17) . . ?
C28 N7 C7 123.66(17) . . ?
C6 N8 C8 112.16(17) . . ?
C6 N8 C35 120.86(18) . . ?
C8 N8 C35 122.86(17) . . ?
C9 N9 C11 112.13(17) . . ?
C9 N9 C42 121.82(17) . . ?
C11 N9 C42 123.36(17) . . ?
C9 N10 C57 121.75(18) . . ?
C9 N10 C12 112.48(17) . . ?
C57 N10 C12 124.33(17) . . ?
C10 N11 C11 111.88(18) . . ?
C10 N11 C43 122.31(18) . . ?
C11 N11 C43 123.92(17) . . ?
C10 N12 C12 111.08(17) . . ?
C10 N12 C50 118.52(17) . . ?
C12 N12 C50 122.40(18) . . ?
C69 N60 C65 111.46(18) . . ?
C69 N60 C73 105.98(16) . . ?
C65 N60 C73 110.88(17) . . ?
C69 N60 C61 111.49(17) . . ?
C65 N60 C61 106.19(16) . . ?
C73 N60 C61 110.93(18) . . ?
O1 C1 N2 125.8(2) . . ?
O1 C1 N1 125.6(2) . . ?
N2 C1 N1 108.54(18) . . ?
O2 C2 N4 125.9(2) . . ?
O2 C2 N3 125.0(2) . . ?
N4 C2 N3 109.1(2) . . ?
N3 C3 N1 114.98(17) . . ?
N3 C3 C4 103.45(17) . . ?
N1 C3 C4 102.57(16) . . ?
N4 C4 N2 115.00(17) . . ?
N4 C4 C3 103.26(16) . . ?
N2 C4 C3 103.15(16) . . ?
O3 C5 N5 125.9(2) . . ?
O3 C5 N6 126.10(19) . . ?
N5 C5 N6 108.01(18) . . ?
O4 C6 N8 125.9(2) . . ?
O4 C6 N7 125.2(2) . . ?
N8 C6 N7 108.84(18) . . ?
N5 C7 N7 114.82(17) . . ?
N5 C7 C8 103.42(16) . . ?
N7 C7 C8 103.13(16) . . ?
N8 C8 N6 113.44(17) . . ?
N8 C8 C7 103.66(15) . . ?
N6 C8 C7 102.96(16) . . ?
O5 C9 N10 126.0(2) . . ?
O5 C9 N9 125.9(2) . . ?
N10 C9 N9 108.13(18) . . ?
O6 C10 N11 125.6(2) . . ?
O6 C10 N12 125.4(2) . . ?
N11 C10 N12 109.05(19) . . ?
N9 C11 N11 114.70(17) . . ?
N9 C11 C12 104.06(16) . . ?
N11 C11 C12 103.23(16) . . ?
N10 C12 N12 114.94(16) . . ?
N10 C12 C11 102.52(16) . . ?
N12 C12 C11 104.02(16) . . ?
N3 C13 C14 115.44(18) . . ?
C19 C14 C15 118.1(2) . . ?
C19 C14 C13 118.6(2) . . ?
C15 C14 C13 123.3(2) . . ?
C16 C15 C14 120.5(2) . . ?
C17 C16 C15 120.7(2) . . ?
C16 C17 C18 119.2(2) . . ?
C19 C18 C17 120.1(2) . . ?
C18 C19 C14 121.3(2) . . ?
N4 C20 C21 114.43(18) . . ?
C22 C21 C26 118.2(2) . . ?
C22 C21 C20 121.1(2) . . ?
C26 C21 C20 120.7(2) . . ?
C21 C22 C23 121.0(2) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 119.7(3) . . ?
C24 C25 C26 120.0(3) . . ?
C25 C26 C21 121.0(2) . . ?
N5 C27 N2 114.29(17) . . ?
N7 C28 C29 113.76(18) . . ?
C30 C29 C34 118.4(2) . . ?
C30 C29 C28 121.7(2) . . ?
C34 C29 C28 119.9(2) . . ?
C29 C30 C31 120.6(2) . . ?
C32 C31 C30 120.8(3) . . ?
C33 C32 C31 119.1(3) . . ?
C32 C33 C34 120.5(3) . . ?
C33 C34 C29 120.6(2) . . ?
N8 C35 C36 114.7(2) . . ?
C41 C36 C37 118.2(3) . . ?
C41 C36 C35 123.5(2) . . ?
C37 C36 C35 118.3(3) . . ?
C38 C37 C36 120.4(3) . . ?
C39 C38 C37 121.1(3) . . ?
C38 C39 C40 119.3(3) . . ?
C39 C40 C41 119.8(3) . . ?
C36 C41 C40 121.1(3) . . ?
N6 C42 N9 113.93(17) . . ?
N11 C43 C44 113.71(18) . . ?
C49 C44 C45 118.3(2) . . ?
C49 C44 C43 120.5(2) . . ?
C45 C44 C43 121.2(2) . . ?
C44 C45 C46 120.5(2) . . ?
C47 C46 C45 120.8(2) . . ?
C46 C47 C48 119.0(2) . . ?
C47 C48 C49 120.1(2) . . ?
C44 C49 C48 121.2(2) . . ?
N12 C50 C51 115.33(18) . . ?
C56 C51 C52 118.1(2) . . ?
C56 C51 C50 122.8(2) . . ?
C52 C51 C50 119.1(2) . . ?
C53 C52 C51 120.6(2) . . ?
C54 C53 C52 120.5(2) . . ?
C55 C54 C53 119.5(2) . . ?
C54 C55 C56 120.0(2) . . ?
C51 C56 C55 121.3(2) . . ?
N10 C57 N1 114.93(16) . 3_676 ?
C62A C61 N60 115.47(19) . . ?
C63A C62A C61 122.0(3) . . ?
C62A C63A C64A 115.1(9) . . ?
N60 C65 C66 114.91(18) . . ?
C67 C66 C65 111.0(2) . . ?
C66 C67 C68 113.3(2) . . ?
N60 C69 C70 116.35(18) . . ?
C69 C70 C71 108.75(19) . . ?
C72 C71 C70 113.7(2) . . ?
N60 C73 C74 116.99(17) . . ?
C75 C74 C73 110.63(19) . . ?
C74 C75 C76 113.1(2) . . ?
C85 C80 C81 117.9(2) . . ?
C85 C80 C86 121.4(2) . . ?
C81 C80 C86 120.7(2) . . ?
C82 C81 C80 121.9(2) . . ?
C83 C82 C81 118.9(3) . . ?
C84 C83 C82 119.9(3) . . ?
C83 C84 C85 120.7(3) . . ?
C80 C85 C84 120.8(2) . . ?
O81 C86 O82 124.2(2) . . ?
O81 C86 C80 116.4(2) . . ?
O82 C86 C80 119.3(2) . . ?
O93 C92 C91 117.7(3) . . ?
C94 O93 C92 121.4(3) . . ?
O93 C94 C95 117.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 953267'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_vh05

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C170 H206 Cl30 N26 O19 S2'
_chemical_formula_weight         4045.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   21.105(2)
_cell_length_b                   19.2496(19)
_cell_length_c                   25.274(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.277(5)
_cell_angle_gamma                90.00
_cell_volume                     10251(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    19704
_cell_measurement_theta_min      7.1
_cell_measurement_theta_max      29.7

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4204
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Multilayer
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            141993
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18024
_reflns_number_gt                17072
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 

 One of the chloroform molecules was found to be disordered over three sites
 and was modelled using similarity restraints on anisotropic displacement 
 parameters. The geometry of the disordered molecules was compared with the 
 geometry of another well-defined chloroform molecule and restrained to be 
 equal by means of the SAME instructions. 

 The highest electron density peak in a difference density map is located 
 near the crystallographic inversion centre and in the vicinity of
 a chloroform molecule (distance to Cl11 2.824 \%A). Any attempts to 
 include the maximum as a part of the model were unsuccessful.
;

_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^)+(0.1851P)^2^+24.5455P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18024
_refine_ls_number_parameters     1197
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.1106
_refine_ls_wR_factor_ref         0.3236
_refine_ls_wR_factor_gt          0.3198
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.002
_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
S61 S 0.15480(5) 0.54025(6) 0.08271(5) 0.0368(3) Uani 1 1 d . . .
O61 O 0.1226(2) 0.5586(3) 0.12909(19) 0.0826(17) Uani 1 1 d . . .
O62 O 0.11616(18) 0.4974(2) 0.04631(17) 0.0531(10) Uani 1 1 d . . .
O63 O 0.18148(19) 0.5978(2) 0.0554(2) 0.0643(12) Uani 1 1 d . . .
C61 C 0.2203(2) 0.4871(2) 0.10498(18) 0.0328(9) Uani 1 1 d . . .
C62 C 0.2672(2) 0.4714(3) 0.0715(2) 0.0414(11) Uani 1 1 d . . .
H62B H 0.2656 0.4900 0.0367 0.050 Uiso 1 1 calc R . .
C63 C 0.3173(2) 0.4280(3) 0.0887(2) 0.0503(13) Uani 1 1 d . . .
H63B H 0.3495 0.4176 0.0652 0.060 Uiso 1 1 calc R . .
C64 C 0.3210(3) 0.3999(3) 0.1391(3) 0.0510(14) Uani 1 1 d . . .
C65 C 0.2741(3) 0.4179(3) 0.1733(2) 0.0471(13) Uani 1 1 d . . .
H65A H 0.2764 0.4005 0.2085 0.056 Uiso 1 1 calc R . .
C66 C 0.2241(2) 0.4607(3) 0.1566(2) 0.0391(11) Uani 1 1 d . . .
H66A H 0.1924 0.4722 0.1804 0.047 Uiso 1 1 calc R . .
C67 C 0.3731(3) 0.3491(4) 0.1563(4) 0.077(2) Uani 1 1 d . . .
H67A H 0.4124 0.3618 0.1399 0.116 Uiso 1 1 calc R . .
H67B H 0.3605 0.3020 0.1453 0.116 Uiso 1 1 calc R . .
H67C H 0.3801 0.3506 0.1950 0.116 Uiso 1 1 calc R . .
O1 O 1.06866(15) 0.49306(16) -0.19566(11) 0.0320(7) Uani 1 1 d . . .
O2 O 1.31696(15) 0.52999(19) -0.06035(14) 0.0417(8) Uani 1 1 d . . .
O3 O 0.88083(16) 0.25991(19) -0.17622(13) 0.0412(8) Uani 1 1 d . . .
O4 O 1.13605(14) 0.28938(16) -0.04605(12) 0.0314(7) Uani 1 1 d . . .
O5 O 0.91079(14) 0.27157(16) 0.06443(12) 0.0314(7) Uani 1 1 d . . .
O6 O 1.15871(15) 0.31855(17) 0.19229(13) 0.0374(7) Uani 1 1 d . . .
N1 N 1.11598(17) 0.5600(2) -0.12858(14) 0.0311(8) Uani 1 1 d . . .
N2 N 1.13211(18) 0.44600(19) -0.12710(14) 0.0299(8) Uani 1 1 d . . .
N3 N 1.21646(17) 0.5747(2) -0.07674(15) 0.0325(8) Uani 1 1 d . . .
N4 N 1.22789(17) 0.4603(2) -0.06934(16) 0.0340(8) Uani 1 1 d . . .
N5 N 0.96981(18) 0.3286(2) -0.16052(15) 0.0326(8) Uani 1 1 d . . .
N6 N 0.92597(17) 0.2781(2) -0.09208(15) 0.0327(8) Uani 1 1 d . . .
N7 N 1.06828(17) 0.3456(2) -0.10699(15) 0.0308(8) Uani 1 1 d . . .
N8 N 1.02691(17) 0.2902(2) -0.04010(14) 0.0308(8) Uani 1 1 d . . .
N9 N 1.01581(17) 0.30008(19) 0.05425(14) 0.0286(8) Uani 1 1 d . . .
N10 N 0.96436(17) 0.35348(19) 0.11672(15) 0.0304(8) Uani 1 1 d . . .
N11 N 1.11581(17) 0.31731(19) 0.10624(15) 0.0313(8) Uani 1 1 d . . .
N12 N 1.06366(18) 0.3722(2) 0.16869(14) 0.0313(8) Uani 1 1 d . . .
C1 C 1.1022(2) 0.4990(2) -0.15482(17) 0.0282(9) Uani 1 1 d . . .
C2 C 1.2596(2) 0.5228(3) -0.06830(18) 0.0340(10) Uani 1 1 d . . .
C3 C 1.1519(2) 0.5495(2) -0.07835(17) 0.0289(9) Uani 1 1 d . . .
H3A H 1.1285 0.5673 -0.0478 0.035 Uiso 1 1 calc R . .
C4 C 1.1602(2) 0.4684(2) -0.07594(17) 0.0285(9) Uani 1 1 d . . .
H4A H 1.1381 0.4476 -0.0458 0.034 Uiso 1 1 calc R . .
C5 C 0.9214(2) 0.2866(2) -0.14568(18) 0.0330(10) Uani 1 1 d . . .
C6 C 1.0826(2) 0.3069(2) -0.06266(17) 0.0285(9) Uani 1 1 d . . .
C7 C 1.00082(19) 0.3614(2) -0.11490(17) 0.0285(9) Uani 1 1 d . . .
H7A H 0.9928 0.4126 -0.1146 0.034 Uiso 1 1 calc R . .
C8 C 0.97215(19) 0.3244(2) -0.06669(17) 0.0288(9) Uani 1 1 d . . .
H8A H 0.9520 0.3583 -0.0428 0.035 Uiso 1 1 calc R . .
C9 C 0.9584(2) 0.3044(2) 0.07694(17) 0.0275(9) Uani 1 1 d . . .
C10 C 1.1170(2) 0.3342(2) 0.15905(17) 0.0288(9) Uani 1 1 d . . .
C11 C 1.0627(2) 0.3491(2) 0.07652(17) 0.0279(9) Uani 1 1 d . . .
H11A H 1.0770 0.3822 0.0492 0.033 Uiso 1 1 calc R . .
C12 C 1.0261(2) 0.3870(2) 0.12023(17) 0.0288(9) Uani 1 1 d . . .
H12A H 1.0227 0.4380 0.1134 0.035 Uiso 1 1 calc R . .
C13 C 1.0888(2) 0.6256(2) -0.14644(18) 0.0302(9) Uani 1 1 d . . .
H13A H 1.1220 0.6620 -0.1432 0.045 Uiso 1 1 calc R . .
H13B H 1.0748 0.6216 -0.1844 0.045 Uiso 1 1 calc R . .
C14 C 1.1167(2) 0.3738(2) -0.13905(17) 0.0288(9) Uani 1 1 d . . .
H14A H 1.1021 0.3700 -0.1769 0.035 Uiso 1 1 calc R . .
H14B H 1.1556 0.3454 -0.1336 0.035 Uiso 1 1 calc R . .
C15 C 1.0256(2) 0.2545(2) 0.00981(16) 0.0289(9) Uani 1 1 d . . .
H15A H 1.0663 0.2294 0.0165 0.035 Uiso 1 1 calc R . .
H15B H 0.9913 0.2194 0.0074 0.035 Uiso 1 1 calc R . .
C16 C 1.2334(2) 0.6471(2) -0.0655(2) 0.0387(11) Uani 1 1 d . . .
H16A H 1.2710 0.6480 -0.0402 0.046 Uiso 1 1 calc R . .
H16B H 1.1979 0.6695 -0.0480 0.046 Uiso 1 1 calc R . .
C17 C 1.2478(2) 0.6893(3) -0.1138(2) 0.0432(12) Uani 1 1 d . . .
C18 C 1.2479(3) 0.7615(4) -0.1098(3) 0.0693(19) Uani 1 1 d . . .
H18A H 1.2370 0.7829 -0.0777 0.083 Uiso 1 1 calc R . .
C19 C 1.2638(4) 0.8024(4) -0.1520(4) 0.089(3) Uani 1 1 d . . .
H19A H 1.2639 0.8515 -0.1486 0.107 Uiso 1 1 calc R . .
C20 C 1.2795(4) 0.7722(5) -0.1988(4) 0.089(3) Uani 1 1 d . . .
H20A H 1.2912 0.8004 -0.2275 0.107 Uiso 1 1 calc R . .
C21 C 1.2781(5) 0.7007(6) -0.2039(3) 0.094(3) Uani 1 1 d . . .
H21A H 1.2878 0.6795 -0.2364 0.113 Uiso 1 1 calc R . .
C22 C 1.2623(4) 0.6596(4) -0.1606(3) 0.0672(18) Uani 1 1 d . . .
H22A H 1.2617 0.6104 -0.1640 0.081 Uiso 1 1 calc R . .
C23 C 1.2600(2) 0.3951(2) -0.05663(18) 0.0347(10) Uani 1 1 d . . .
H23A H 1.2308 0.3647 -0.0380 0.042 Uiso 1 1 calc R . .
H23B H 1.2971 0.4048 -0.0319 0.042 Uiso 1 1 calc R . .
C24 C 1.2826(2) 0.3564(3) -0.10420(19) 0.0346(10) Uani 1 1 d . . .
C25 C 1.2882(2) 0.3872(3) -0.1534(2) 0.0433(11) Uani 1 1 d . . .
H25A H 1.2761 0.4344 -0.1585 0.052 Uiso 1 1 calc R . .
C26 C 1.3111(3) 0.3500(3) -0.1947(2) 0.0490(13) Uani 1 1 d . . .
H26A H 1.3146 0.3718 -0.2281 0.059 Uiso 1 1 calc R . .
C27 C 1.3289(3) 0.2817(3) -0.1883(2) 0.0504(13) Uani 1 1 d . . .
H27A H 1.3451 0.2566 -0.2169 0.061 Uiso 1 1 calc R . .
C28 C 1.3231(3) 0.2499(3) -0.1397(2) 0.0487(13) Uani 1 1 d . . .
H28A H 1.3348 0.2026 -0.1349 0.058 Uiso 1 1 calc R . .
C29 C 1.3002(3) 0.2873(3) -0.0983(2) 0.0441(12) Uani 1 1 d . . .
H29A H 1.2965 0.2651 -0.0650 0.053 Uiso 1 1 calc R . .
C30 C 0.9653(2) 0.3618(3) -0.21228(19) 0.0389(11) Uani 1 1 d . . .
H30A H 0.9824 0.4095 -0.2087 0.047 Uiso 1 1 calc R . .
H30B H 0.9199 0.3655 -0.2244 0.047 Uiso 1 1 calc R . .
C31 C 1.0006(2) 0.3234(3) -0.2544(2) 0.0454(12) Uani 1 1 d . . .
C32 C 1.0285(4) 0.3599(4) -0.2936(3) 0.0692(19) Uani 1 1 d . . .
H32A H 1.0263 0.4092 -0.2934 0.083 Uiso 1 1 calc R . .
C33 C 1.0597(5) 0.3269(6) -0.3333(3) 0.093(3) Uani 1 1 d . . .
H33A H 1.0786 0.3533 -0.3600 0.112 Uiso 1 1 calc R . .
C34 C 1.0629(4) 0.2547(5) -0.3336(3) 0.086(3) Uani 1 1 d . . .
H34A H 1.0838 0.2314 -0.3608 0.103 Uiso 1 1 calc R . .
C35 C 1.0360(3) 0.2175(4) -0.2948(3) 0.0716(19) Uani 1 1 d . . .
H35A H 1.0381 0.1682 -0.2951 0.086 Uiso 1 1 calc R . .
C36 C 1.0056(3) 0.2514(3) -0.2548(3) 0.0575(15) Uani 1 1 d . . .
H36A H 0.9880 0.2250 -0.2275 0.069 Uiso 1 1 calc R . .
C37 C 0.8776(2) 0.2424(3) -0.06426(19) 0.0353(10) Uani 1 1 d . . .
H37A H 0.8370 0.2444 -0.0859 0.042 Uiso 1 1 calc R . .
H37B H 0.8714 0.2669 -0.0305 0.042 Uiso 1 1 calc R . .
C38 C 0.8938(2) 0.1665(2) -0.05229(19) 0.0365(10) Uani 1 1 d . . .
C39 C 0.8629(3) 0.1321(3) -0.0128(2) 0.0505(13) Uani 1 1 d . . .
H39A H 0.8326 0.1562 0.0067 0.061 Uiso 1 1 calc R . .
C40 C 0.8761(3) 0.0622(3) -0.0017(2) 0.0580(16) Uani 1 1 d . . .
H40A H 0.8543 0.0388 0.0249 0.070 Uiso 1 1 calc R . .
C41 C 0.9206(3) 0.0273(3) -0.0293(3) 0.0577(16) Uani 1 1 d . . .
H41A H 0.9297 -0.0201 -0.0216 0.069 Uiso 1 1 calc R . .
C42 C 0.9518(3) 0.0609(3) -0.0679(3) 0.0566(15) Uani 1 1 d . . .
H42A H 0.9831 0.0370 -0.0865 0.068 Uiso 1 1 calc R . .
C43 C 0.9376(3) 0.1307(3) -0.0800(2) 0.0462(12) Uani 1 1 d . . .
H43A H 0.9584 0.1534 -0.1075 0.055 Uiso 1 1 calc R . .
C44 C 1.1738(2) 0.2969(3) 0.08219(19) 0.0352(10) Uani 1 1 d . . .
H44A H 1.2103 0.3172 0.1031 0.042 Uiso 1 1 calc R . .
H44B H 1.1735 0.3171 0.0461 0.042 Uiso 1 1 calc R . .
C45 C 1.1836(2) 0.2195(3) 0.07823(19) 0.0361(10) Uani 1 1 d . . .
C46 C 1.2328(3) 0.1955(4) 0.0492(3) 0.0626(16) Uani 1 1 d . . .
H46A H 1.2589 0.2277 0.0320 0.075 Uiso 1 1 calc R . .
C47 C 1.2444(4) 0.1243(4) 0.0448(3) 0.079(2) Uani 1 1 d . . .
H47A H 1.2777 0.1082 0.0242 0.095 Uiso 1 1 calc R . .
C48 C 1.2077(4) 0.0780(3) 0.0702(3) 0.070(2) Uani 1 1 d . . .
H48A H 1.2156 0.0296 0.0676 0.084 Uiso 1 1 calc R . .
C49 C 1.1603(3) 0.1008(3) 0.0990(3) 0.0595(16) Uani 1 1 d . . .
H49A H 1.1352 0.0683 0.1169 0.071 Uiso 1 1 calc R . .
C50 C 1.1474(3) 0.1722(3) 0.1031(2) 0.0451(12) Uani 1 1 d . . .
H50A H 1.1134 0.1875 0.1232 0.054 Uiso 1 1 calc R . .
C51 C 1.0611(2) 0.4124(2) 0.21719(17) 0.0332(9) Uani 1 1 d . . .
H51A H 1.0333 0.4532 0.2100 0.040 Uiso 1 1 calc R . .
H51B H 1.1042 0.4299 0.2272 0.040 Uiso 1 1 calc R . .
C52 C 1.0368(2) 0.3729(3) 0.26388(18) 0.0356(10) Uani 1 1 d . . .
C53 C 1.0382(3) 0.4045(4) 0.3129(2) 0.0555(15) Uani 1 1 d . . .
H53A H 1.0540 0.4506 0.3167 0.067 Uiso 1 1 calc R . .
C54 C 1.0167(4) 0.3700(5) 0.3571(3) 0.073(2) Uani 1 1 d . . .
H54A H 1.0181 0.3924 0.3906 0.087 Uiso 1 1 calc R . .
C55 C 0.9935(3) 0.3039(4) 0.3520(2) 0.0663(19) Uani 1 1 d . . .
H55A H 0.9789 0.2804 0.3821 0.080 Uiso 1 1 calc R . .
C56 C 0.9913(2) 0.2709(3) 0.3033(2) 0.0487(13) Uani 1 1 d . . .
H56A H 0.9750 0.2250 0.2998 0.058 Uiso 1 1 calc R . .
C57 C 1.0132(2) 0.3053(3) 0.2595(2) 0.0384(11) Uani 1 1 d . . .
H57A H 1.0121 0.2825 0.2261 0.046 Uiso 1 1 calc R . .
N81 N 0.8202(2) -0.1697(3) -0.30830(18) 0.0490(11) Uani 1 1 d . . .
C71 C 0.8169(3) -0.1428(3) -0.3642(2) 0.0578(15) Uani 1 1 d . . .
H71A H 0.7766 -0.1589 -0.3821 0.069 Uiso 1 1 calc R . .
H71B H 0.8153 -0.0914 -0.3629 0.069 Uiso 1 1 calc R . .
C72 C 0.8695(3) -0.1634(4) -0.3971(3) 0.0636(16) Uani 1 1 d . . .
H72A H 0.8695 -0.2145 -0.4015 0.076 Uiso 1 1 calc R . .
H72B H 0.9105 -0.1498 -0.3790 0.076 Uiso 1 1 calc R . .
C73 C 0.8630(4) -0.1294(5) -0.4504(3) 0.086(2) Uani 1 1 d . . .
H73A H 0.8193 -0.1370 -0.4655 0.103 Uiso 1 1 calc R . .
H73B H 0.8690 -0.0787 -0.4457 0.103 Uiso 1 1 calc R . .
C74 C 0.9086(5) -0.1548(5) -0.4892(3) 0.093(3) Uani 1 1 d . . .
H74A H 0.9077 -0.1235 -0.5198 0.140 Uiso 1 1 calc R . .
H74B H 0.8964 -0.2017 -0.5010 0.140 Uiso 1 1 calc R . .
H74C H 0.9515 -0.1559 -0.4722 0.140 Uiso 1 1 calc R . .
C75 C 0.7588(3) -0.1463(3) -0.2816(3) 0.0566(15) Uani 1 1 d . . .
H75A H 0.7549 -0.0952 -0.2849 0.068 Uiso 1 1 calc R . .
H75B H 0.7217 -0.1672 -0.3013 0.068 Uiso 1 1 calc R . .
C76 C 0.7562(3) -0.1653(4) -0.2238(3) 0.0678(18) Uani 1 1 d . . .
H76A H 0.7887 -0.1382 -0.2029 0.081 Uiso 1 1 calc R . .
H76B H 0.7667 -0.2152 -0.2193 0.081 Uiso 1 1 calc R . .
C77 C 0.6915(3) -0.1517(4) -0.2023(3) 0.0636(17) Uani 1 1 d . . .
H77A H 0.6596 -0.1798 -0.2229 0.076 Uiso 1 1 calc R . .
H77B H 0.6924 -0.1681 -0.1651 0.076 Uiso 1 1 calc R . .
C78 C 0.6705(3) -0.0781(4) -0.2037(3) 0.076(2) Uani 1 1 d . . .
H78A H 0.6286 -0.0745 -0.1891 0.115 Uiso 1 1 calc R . .
H78B H 0.6681 -0.0615 -0.2404 0.115 Uiso 1 1 calc R . .
H78C H 0.7010 -0.0497 -0.1824 0.115 Uiso 1 1 calc R . .
C79 C 0.8256(3) -0.2480(3) -0.3066(2) 0.0483(13) Uani 1 1 d . . .
H79A H 0.8646 -0.2616 -0.3240 0.058 Uiso 1 1 calc R . .
H79B H 0.8311 -0.2625 -0.2690 0.058 Uiso 1 1 calc R . .
C80 C 0.7708(3) -0.2880(3) -0.3322(3) 0.0544(14) Uani 1 1 d . . .
H80A H 0.7673 -0.2776 -0.3706 0.065 Uiso 1 1 calc R . .
H80B H 0.7309 -0.2729 -0.3168 0.065 Uiso 1 1 calc R . .
C81 C 0.7788(3) -0.3665(3) -0.3243(2) 0.0569(15) Uani 1 1 d . . .
H81A H 0.8156 -0.3825 -0.3437 0.068 Uiso 1 1 calc R . .
H81B H 0.7882 -0.3761 -0.2862 0.068 Uiso 1 1 calc R . .
C82 C 0.7214(3) -0.4064(4) -0.3432(3) 0.0693(18) Uani 1 1 d . . .
H82A H 0.7258 -0.4548 -0.3316 0.104 Uiso 1 1 calc R . .
H82B H 0.7168 -0.4046 -0.3819 0.104 Uiso 1 1 calc R . .
H82C H 0.6837 -0.3860 -0.3283 0.104 Uiso 1 1 calc R . .
C83 C 0.8786(3) -0.1420(3) -0.2770(2) 0.0503(13) Uani 1 1 d . . .
H83A H 0.9167 -0.1590 -0.2941 0.060 Uiso 1 1 calc R . .
H83B H 0.8795 -0.1625 -0.2410 0.060 Uiso 1 1 calc R . .
C84 C 0.8842(3) -0.0632(4) -0.2712(3) 0.0629(16) Uani 1 1 d . . .
H84A H 0.8861 -0.0415 -0.3066 0.076 Uiso 1 1 calc R . .
H84B H 0.8466 -0.0447 -0.2543 0.076 Uiso 1 1 calc R . .
C85 C 0.9439(3) -0.0456(4) -0.2375(3) 0.0643(17) Uani 1 1 d . . .
H85A H 0.9812 -0.0640 -0.2550 0.077 Uiso 1 1 calc R . .
H85B H 0.9422 -0.0689 -0.2027 0.077 Uiso 1 1 calc R . .
C86 C 0.9528(4) 0.0330(5) -0.2286(3) 0.079(2) Uani 1 1 d . . .
H86A H 0.9896 0.0410 -0.2039 0.118 Uiso 1 1 calc R . .
H86B H 0.9147 0.0522 -0.2136 0.118 Uiso 1 1 calc R . .
H86C H 0.9597 0.0557 -0.2624 0.118 Uiso 1 1 calc R . .
C91 C 0.6442(3) 0.9823(3) 0.2076(2) 0.0513(13) Uani 1 1 d D . .
H91A H 0.6054 0.9983 0.2250 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.70571(16) 1.03362(16) 0.23072(13) 0.1298(11) Uani 1 1 d D . .
Cl2 Cl 0.62957(13) 0.99253(16) 0.13961(7) 0.1042(8) Uani 1 1 d D . .
Cl3 Cl 0.65588(12) 0.89644(9) 0.22438(8) 0.0867(7) Uani 1 1 d D . .
C92 C 0.8351(3) 0.8458(3) 0.1034(2) 0.0480(13) Uani 1 1 d . . .
H92A H 0.8174 0.8053 0.0825 0.058 Uiso 1 1 calc R . .
Cl4 Cl 0.86627(15) 0.81522(12) 0.16409(8) 0.1007(8) Uani 1 1 d . . .
Cl5 Cl 0.77331(9) 0.90538(9) 0.11175(10) 0.0829(6) Uani 1 1 d . . .
Cl6 Cl 0.89362(8) 0.88449(8) 0.06726(8) 0.0685(5) Uani 1 1 d . . .
C93 C 0.9090(3) 0.1359(3) 0.1315(2) 0.0479(13) Uani 1 1 d . . .
H93A H 0.8830 0.1620 0.1039 0.057 Uiso 1 1 calc R . .
Cl7 Cl 0.87008(10) 0.05821(9) 0.14484(7) 0.0745(5) Uani 1 1 d . . .
Cl8 Cl 0.91641(9) 0.18685(8) 0.18957(6) 0.0625(4) Uani 1 1 d . . .
Cl9 Cl 0.98430(8) 0.11955(8) 0.10764(6) 0.0598(4) Uani 1 1 d . . .
C94 C 0.5684(5) 0.5057(7) 0.1274(6) 0.135(5) Uani 1 1 d . . .
H94A H 0.6031 0.4976 0.1027 0.162 Uiso 1 1 calc R . .
Cl10 Cl 0.59944(18) 0.48547(19) 0.19449(16) 0.1380(12) Uani 1 1 d . . .
Cl11 Cl 0.5093(2) 0.4526(3) 0.11020(18) 0.178(2) Uani 1 1 d . . .
Cl12 Cl 0.54521(12) 0.59699(17) 0.12233(15) 0.1255(11) Uani 1 1 d . . .
C96A C 0.6936(10) 0.0839(7) -0.0262(6) 0.115(5) Uani 0.536(3) 1 d PDU A 1
H96A H 0.7352 0.0797 -0.0430 0.138 Uiso 0.536(3) 1 calc PR A 1
Cl13 Cl 0.6435(2) 0.0297(3) -0.0645(2) 0.1170(16) Uani 0.536(3) 1 d PDU A 1
Cl14 Cl 0.6759(3) 0.1704(3) -0.03207(18) 0.123(2) Uani 0.536(3) 1 d PDU A 1
Cl15 Cl 0.7094(2) 0.0559(2) 0.03531(16) 0.0865(12) Uani 0.536(3) 1 d PDU A 1
C96B C 0.4601(10) 0.2101(13) 0.0496(8) 0.091(5) Uani 0.257(6) 1 d PDU B 2
H96B H 0.4864 0.2410 0.0739 0.109 Uiso 0.257(6) 1 calc PR B 2
Cl16 Cl 0.5151(7) 0.1684(10) 0.0145(7) 0.122(5) Uani 0.257(6) 1 d PDU B 2
Cl17 Cl 0.4224(4) 0.2663(7) 0.0076(4) 0.120(4) Uani 0.257(6) 1 d PDU B 2
Cl18 Cl 0.4134(8) 0.1682(9) 0.0909(5) 0.082(3) Uani 0.257(6) 1 d PDU B 2
C96C C 0.4416(10) 0.1665(17) 0.0258(8) 0.108(6) Uani 0.208(6) 1 d PDU C 3
H96C H 0.4449 0.2178 0.0203 0.129 Uiso 0.208(6) 1 calc PR C 3
Cl19 Cl 0.5153(9) 0.1278(16) 0.0219(8) 0.148(9) Uani 0.208(6) 1 d PDU C 3
Cl20 Cl 0.4006(5) 0.1287(7) -0.0274(3) 0.093(4) Uani 0.208(6) 1 d PDU C 3
Cl21 Cl 0.4060(12) 0.1496(16) 0.0824(7) 0.109(6) Uani 0.208(6) 1 d PDU C 3
O91 O 0.0188(4) 0.4926(6) -0.0306(3) 0.073(3) Uani 0.50 1 d P D -1

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
S61 0.0302(6) 0.0339(6) 0.0459(7) -0.0025(5) -0.0028(5) 0.0029(5)
O61 0.070(3) 0.120(4) 0.059(3) -0.009(3) 0.007(2) 0.056(3)
O62 0.0386(19) 0.042(2) 0.075(3) -0.0002(19) -0.0211(18) -0.0042(16)
O63 0.044(2) 0.038(2) 0.109(4) 0.025(2) -0.015(2) -0.0074(17)
C61 0.031(2) 0.029(2) 0.038(2) -0.0010(18) -0.0039(18) -0.0027(18)
C62 0.041(3) 0.045(3) 0.038(3) 0.001(2) 0.003(2) 0.006(2)
C63 0.032(3) 0.059(3) 0.059(3) -0.013(3) -0.003(2) 0.008(2)
C64 0.036(3) 0.041(3) 0.075(4) -0.004(3) -0.016(3) -0.001(2)
C65 0.046(3) 0.042(3) 0.051(3) 0.011(2) -0.013(2) -0.008(2)
C66 0.036(2) 0.042(3) 0.039(3) -0.002(2) 0.003(2) -0.009(2)
C67 0.054(4) 0.062(4) 0.113(6) 0.005(4) -0.024(4) 0.016(3)
O1 0.0351(16) 0.0334(16) 0.0272(15) 0.0007(12) -0.0007(13) -0.0015(13)
O2 0.0277(17) 0.048(2) 0.049(2) -0.0083(16) -0.0003(14) 0.0004(14)
O3 0.0337(17) 0.047(2) 0.0418(18) 0.0005(15) -0.0058(14) -0.0089(15)
O4 0.0250(15) 0.0318(16) 0.0374(16) 0.0002(13) 0.0009(12) 0.0043(12)
O5 0.0271(15) 0.0301(16) 0.0370(16) -0.0009(13) 0.0019(12) -0.0041(13)
O6 0.0313(16) 0.0403(18) 0.0402(18) 0.0052(14) -0.0033(14) 0.0004(14)
N1 0.0306(19) 0.0313(19) 0.0309(18) 0.0005(15) -0.0015(15) 0.0041(15)
N2 0.0333(19) 0.0250(18) 0.0313(18) -0.0011(14) 0.0005(15) -0.0005(15)
N3 0.0276(18) 0.0309(19) 0.039(2) -0.0041(16) -0.0009(15) 0.0004(15)
N4 0.0273(19) 0.034(2) 0.040(2) -0.0047(16) 0.0005(15) 0.0047(16)
N5 0.0321(19) 0.034(2) 0.0313(19) 0.0028(15) -0.0010(15) -0.0032(16)
N6 0.0284(19) 0.0308(19) 0.038(2) -0.0003(16) -0.0024(15) -0.0039(15)
N7 0.0236(18) 0.034(2) 0.0354(19) 0.0075(15) 0.0017(14) 0.0010(15)
N8 0.0249(18) 0.035(2) 0.0325(19) 0.0049(15) 0.0002(14) 0.0025(15)
N9 0.0264(18) 0.0296(18) 0.0298(18) -0.0027(14) 0.0016(14) -0.0021(14)
N10 0.0244(18) 0.0322(19) 0.0349(19) -0.0049(15) 0.0038(14) 0.0001(15)
N11 0.0261(18) 0.0311(19) 0.036(2) 0.0002(15) -0.0028(15) 0.0014(15)
N12 0.0325(19) 0.0318(19) 0.0294(18) 0.0011(15) 0.0003(15) 0.0031(15)
C1 0.026(2) 0.029(2) 0.030(2) 0.0004(17) 0.0057(17) -0.0012(17)
C2 0.029(2) 0.041(3) 0.032(2) -0.0034(19) 0.0006(17) 0.0021(19)
C3 0.028(2) 0.029(2) 0.029(2) -0.0048(17) 0.0020(16) -0.0001(17)
C4 0.027(2) 0.030(2) 0.028(2) -0.0004(17) 0.0021(16) 0.0033(17)
C5 0.028(2) 0.033(2) 0.037(2) 0.0000(19) -0.0039(18) 0.0000(18)
C6 0.025(2) 0.028(2) 0.032(2) -0.0029(17) 0.0001(17) 0.0006(17)
C7 0.023(2) 0.029(2) 0.033(2) 0.0029(17) -0.0023(16) 0.0015(16)
C8 0.022(2) 0.028(2) 0.036(2) 0.0011(17) 0.0010(17) 0.0014(16)
C9 0.027(2) 0.024(2) 0.031(2) 0.0026(16) 0.0018(17) 0.0020(17)
C10 0.026(2) 0.026(2) 0.034(2) 0.0012(17) -0.0020(17) -0.0025(17)
C11 0.027(2) 0.025(2) 0.032(2) 0.0023(17) -0.0008(16) 0.0004(16)
C12 0.028(2) 0.026(2) 0.033(2) 0.0031(17) 0.0006(17) -0.0011(17)
C13 0.028(2) 0.029(2) 0.033(2) 0.0029(17) 0.0017(17) 0.0019(17)
C14 0.029(2) 0.028(2) 0.029(2) -0.0001(17) 0.0044(17) 0.0012(17)
C15 0.029(2) 0.028(2) 0.030(2) 0.0003(17) 0.0017(17) 0.0015(17)
C16 0.038(3) 0.031(2) 0.047(3) -0.002(2) -0.003(2) -0.0028(19)
C17 0.027(2) 0.046(3) 0.057(3) 0.012(2) -0.001(2) -0.004(2)
C18 0.060(4) 0.052(4) 0.098(5) 0.019(3) 0.021(4) 0.004(3)
C19 0.071(5) 0.066(5) 0.132(8) 0.038(5) 0.023(5) -0.006(4)
C20 0.069(5) 0.099(7) 0.101(6) 0.054(5) -0.002(4) -0.015(4)
C21 0.107(7) 0.116(8) 0.061(4) 0.016(5) 0.018(4) -0.032(6)
C22 0.085(5) 0.062(4) 0.055(4) 0.007(3) 0.011(3) -0.020(4)
C23 0.030(2) 0.036(2) 0.037(2) -0.0008(19) -0.0023(18) 0.0101(19)
C24 0.023(2) 0.040(3) 0.041(2) -0.003(2) -0.0018(18) 0.0006(18)
C25 0.043(3) 0.041(3) 0.047(3) -0.002(2) 0.003(2) 0.008(2)
C26 0.053(3) 0.057(3) 0.038(3) -0.002(2) 0.012(2) 0.012(3)
C27 0.047(3) 0.045(3) 0.061(3) -0.013(3) 0.014(3) 0.006(2)
C28 0.049(3) 0.039(3) 0.059(3) -0.006(2) 0.013(3) 0.003(2)
C29 0.045(3) 0.037(3) 0.052(3) 0.003(2) 0.011(2) 0.006(2)
C30 0.037(2) 0.043(3) 0.036(2) 0.007(2) -0.0042(19) -0.005(2)
C31 0.035(3) 0.066(4) 0.034(2) -0.005(2) -0.006(2) -0.012(2)
C32 0.081(5) 0.080(5) 0.048(3) 0.004(3) 0.015(3) -0.023(4)
C33 0.112(7) 0.114(7) 0.058(4) -0.006(4) 0.034(4) -0.029(6)
C34 0.079(5) 0.113(7) 0.066(4) -0.039(5) 0.017(4) -0.017(5)
C35 0.065(4) 0.079(5) 0.072(4) -0.030(4) 0.012(3) -0.006(4)
C36 0.055(3) 0.061(4) 0.057(3) -0.012(3) 0.009(3) -0.008(3)
C37 0.025(2) 0.041(3) 0.039(2) 0.007(2) -0.0009(18) -0.0072(19)
C38 0.035(2) 0.035(2) 0.038(2) 0.0014(19) -0.0097(19) -0.013(2)
C39 0.057(3) 0.052(3) 0.043(3) -0.001(2) 0.005(2) -0.018(3)
C40 0.084(4) 0.044(3) 0.046(3) 0.005(2) 0.001(3) -0.020(3)
C41 0.075(4) 0.032(3) 0.064(4) 0.006(3) -0.017(3) -0.015(3)
C42 0.055(3) 0.041(3) 0.073(4) -0.006(3) -0.003(3) 0.001(3)
C43 0.048(3) 0.036(3) 0.055(3) 0.003(2) 0.005(2) -0.004(2)
C44 0.027(2) 0.040(3) 0.038(2) -0.002(2) 0.0026(18) 0.0023(19)
C45 0.030(2) 0.038(3) 0.038(2) -0.007(2) -0.0104(18) 0.0063(19)
C46 0.061(4) 0.059(4) 0.069(4) -0.005(3) 0.008(3) 0.025(3)
C47 0.078(5) 0.071(5) 0.089(5) -0.016(4) 0.003(4) 0.039(4)
C48 0.081(5) 0.041(3) 0.085(5) -0.020(3) -0.029(4) 0.027(3)
C49 0.073(4) 0.034(3) 0.069(4) -0.005(3) -0.019(3) -0.002(3)
C50 0.046(3) 0.037(3) 0.051(3) -0.008(2) -0.005(2) 0.001(2)
C51 0.034(2) 0.034(2) 0.032(2) -0.0022(18) -0.0005(18) -0.0024(19)
C52 0.026(2) 0.045(3) 0.035(2) 0.002(2) 0.0007(18) 0.0014(19)
C53 0.058(3) 0.070(4) 0.039(3) -0.007(3) 0.008(2) -0.018(3)
C54 0.075(4) 0.102(6) 0.042(3) -0.010(3) 0.012(3) -0.028(4)
C55 0.052(3) 0.102(6) 0.046(3) 0.023(3) 0.010(3) -0.007(4)
C56 0.035(3) 0.057(3) 0.054(3) 0.021(3) 0.003(2) 0.003(2)
C57 0.031(2) 0.042(3) 0.042(3) 0.007(2) 0.0002(19) 0.005(2)
N81 0.041(2) 0.057(3) 0.048(3) 0.007(2) -0.0098(19) 0.016(2)
C71 0.064(4) 0.057(4) 0.050(3) 0.017(3) -0.015(3) 0.011(3)
C72 0.067(4) 0.068(4) 0.054(3) 0.017(3) -0.008(3) 0.004(3)
C73 0.095(6) 0.107(6) 0.055(4) 0.026(4) 0.004(4) 0.025(5)
C74 0.108(7) 0.108(7) 0.064(5) 0.016(4) 0.010(4) 0.015(5)
C75 0.037(3) 0.058(4) 0.072(4) -0.008(3) -0.011(3) 0.019(3)
C76 0.064(4) 0.079(5) 0.060(4) 0.004(3) 0.001(3) 0.018(4)
C77 0.069(4) 0.069(4) 0.052(3) 0.004(3) -0.005(3) 0.015(3)
C78 0.059(4) 0.082(5) 0.086(5) -0.033(4) -0.009(4) 0.003(4)
C79 0.042(3) 0.058(3) 0.045(3) 0.013(2) -0.002(2) 0.019(2)
C80 0.044(3) 0.057(3) 0.061(3) 0.011(3) -0.005(3) 0.016(3)
C81 0.057(3) 0.062(4) 0.051(3) 0.003(3) -0.009(3) 0.018(3)
C82 0.068(4) 0.065(4) 0.074(4) 0.002(3) -0.011(3) 0.007(3)
C83 0.039(3) 0.059(3) 0.052(3) 0.011(3) -0.011(2) 0.012(2)
C84 0.053(3) 0.069(4) 0.065(4) 0.002(3) -0.016(3) 0.012(3)
C85 0.047(3) 0.080(5) 0.064(4) 0.009(3) -0.008(3) -0.005(3)
C86 0.069(5) 0.089(6) 0.078(5) -0.014(4) -0.001(4) -0.005(4)
C91 0.064(4) 0.040(3) 0.051(3) -0.001(2) 0.017(3) 0.000(3)
Cl1 0.143(2) 0.1082(19) 0.137(2) -0.0059(17) -0.0006(18) -0.0818(19)
Cl2 0.1192(18) 0.147(2) 0.0475(9) 0.0081(11) 0.0169(10) 0.0497(16)
Cl3 0.1373(18) 0.0416(8) 0.0875(13) 0.0021(8) 0.0606(13) 0.0071(9)
C92 0.051(3) 0.034(3) 0.061(3) -0.003(2) 0.014(3) 0.001(2)
Cl4 0.173(3) 0.0708(12) 0.0573(10) 0.0036(9) 0.0005(12) 0.0133(14)
Cl5 0.0627(10) 0.0459(8) 0.1443(19) -0.0140(10) 0.0429(11) 0.0048(7)
Cl6 0.0684(10) 0.0455(8) 0.0958(12) -0.0027(8) 0.0412(9) -0.0065(7)
C93 0.056(3) 0.038(3) 0.050(3) 0.001(2) 0.007(2) -0.012(2)
Cl7 0.1035(14) 0.0493(9) 0.0722(10) 0.0009(7) 0.0178(9) -0.0336(9)
Cl8 0.0845(11) 0.0497(8) 0.0533(8) -0.0085(6) 0.0035(7) -0.0095(7)
Cl9 0.0583(9) 0.0598(9) 0.0622(9) 0.0142(7) 0.0106(7) 0.0101(7)
C94 0.066(5) 0.131(9) 0.213(14) -0.081(10) 0.040(7) -0.010(6)
Cl10 0.136(3) 0.128(2) 0.155(3) 0.026(2) 0.053(2) -0.012(2)
Cl11 0.180(4) 0.192(4) 0.169(3) -0.041(3) 0.061(3) -0.106(3)
Cl12 0.0756(14) 0.120(2) 0.178(3) -0.052(2) -0.0131(16) 0.0229(14)
C96A 0.164(15) 0.092(8) 0.089(8) 0.004(8) 0.021(9) 0.047(9)
Cl13 0.099(3) 0.127(4) 0.124(4) 0.035(3) -0.006(3) 0.040(3)
Cl14 0.182(5) 0.106(3) 0.085(3) 0.044(2) 0.041(3) 0.083(3)
Cl15 0.089(2) 0.082(2) 0.090(2) 0.044(2) 0.0204(19) 0.0121(19)
C96B 0.076(11) 0.138(15) 0.058(11) 0.002(8) -0.009(7) -0.025(8)
Cl16 0.094(7) 0.188(14) 0.087(7) 0.005(9) 0.018(5) -0.016(7)
Cl17 0.056(4) 0.204(11) 0.098(6) 0.059(7) -0.001(4) -0.016(5)
Cl18 0.065(5) 0.115(9) 0.066(6) -0.010(5) -0.005(4) -0.027(6)
C96C 0.082(11) 0.164(17) 0.078(10) 0.009(11) 0.013(9) -0.027(11)
Cl19 0.129(9) 0.25(2) 0.071(9) -0.026(14) 0.008(6) 0.040(15)
Cl20 0.093(6) 0.154(10) 0.035(4) 0.016(4) 0.037(4) -0.015(6)
Cl21 0.086(9) 0.180(17) 0.061(6) -0.019(8) 0.005(6) -0.063(9)
O91 0.030(4) 0.140(9) 0.049(5) -0.009(5) -0.002(3) 0.000(5)

_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
S61 O61 1.433(5) . ?
S61 O63 1.437(4) . ?
S61 O62 1.452(4) . ?
S61 C61 1.784(5) . ?
C61 C62 1.373(7) . ?
C61 C66 1.400(7) . ?
C62 C63 1.396(8) . ?
C63 C64 1.382(9) . ?
C64 C65 1.395(9) . ?
C64 C67 1.517(8) . ?
C65 C66 1.384(8) . ?
O1 C1 1.223(5) . ?
O2 C2 1.223(6) . ?
O3 C5 1.232(6) . ?
O4 C6 1.228(5) . ?
O5 C9 1.214(5) . ?
O6 C10 1.219(5) . ?
N1 C1 1.372(6) . ?
N1 C13 1.447(6) . ?
N1 C3 1.455(6) . ?
N2 C1 1.372(6) . ?
N2 C14 1.456(6) . ?
N2 C4 1.457(6) . ?
N3 C2 1.361(6) . ?
N3 C3 1.445(6) . ?
N3 C16 1.463(6) . ?
N4 C2 1.375(6) . ?
N4 C4 1.437(6) . ?
N4 C23 1.454(6) . ?
N5 C5 1.372(6) . ?
N5 C7 1.439(6) . ?
N5 C30 1.454(6) . ?
N6 C5 1.363(6) . ?
N6 C8 1.443(6) . ?
N6 C37 1.447(6) . ?
N7 C6 1.365(6) . ?
N7 C14 1.445(5) . ?
N7 C7 1.458(5) . ?
N8 C6 1.373(6) . ?
N8 C15 1.439(6) . ?
N8 C8 1.460(5) . ?
N9 C9 1.372(6) . ?
N9 C15 1.450(5) . ?
N9 C11 1.457(5) . ?
N10 C9 1.380(6) . ?
N10 C13 1.444(6) 3_765 ?
N10 C12 1.452(6) . ?
N11 C10 1.372(6) . ?
N11 C11 1.449(5) . ?
N11 C44 1.451(6) . ?
N12 C10 1.377(6) . ?
N12 C12 1.448(6) . ?
N12 C51 1.453(6) . ?
C3 C4 1.571(6) . ?
C7 C8 1.563(6) . ?
C11 C12 1.564(6) . ?
C13 N10 1.444(6) 3_765 ?
C16 C17 1.512(7) . ?
C17 C22 1.365(9) . ?
C17 C18 1.394(9) . ?
C18 C19 1.381(11) . ?
C19 C20 1.376(14) . ?
C20 C21 1.383(14) . ?
C21 C22 1.405(10) . ?
C23 C24 1.514(6) . ?
C24 C25 1.388(7) . ?
C24 C29 1.389(7) . ?
C25 C26 1.378(7) . ?
C26 C27 1.373(8) . ?
C27 C28 1.383(8) . ?
C28 C29 1.380(8) . ?
C30 C31 1.526(8) . ?
C31 C32 1.373(8) . ?
C31 C36 1.391(9) . ?
C32 C33 1.386(11) . ?
C33 C34 1.392(14) . ?
C34 C35 1.365(12) . ?
C35 C36 1.390(9) . ?
C37 C38 1.526(7) . ?
C38 C43 1.377(8) . ?
C38 C39 1.390(7) . ?
C39 C40 1.400(9) . ?
C40 C41 1.378(10) . ?
C41 C42 1.370(9) . ?
C42 C43 1.408(8) . ?
C44 C45 1.509(7) . ?
C45 C50 1.366(8) . ?
C45 C46 1.385(8) . ?
C46 C47 1.397(10) . ?
C47 C48 1.367(12) . ?
C48 C49 1.344(11) . ?
C49 C50 1.406(8) . ?
C51 C52 1.517(6) . ?
C52 C53 1.379(7) . ?
C52 C57 1.395(7) . ?
C53 C54 1.399(9) . ?
C54 C55 1.366(11) . ?
C55 C56 1.384(9) . ?
C56 C57 1.392(7) . ?
N81 C71 1.503(7) . ?
N81 C79 1.513(8) . ?
N81 C83 1.523(7) . ?
N81 C75 1.562(7) . ?
C71 C72 1.479(10) . ?
C72 C73 1.496(9) . ?
C73 C74 1.496(12) . ?
C75 C76 1.509(9) . ?
C76 C77 1.521(10) . ?
C77 C78 1.483(10) . ?
C79 C80 1.506(9) . ?
C80 C81 1.531(9) . ?
C81 C82 1.491(10) . ?
C83 C84 1.528(9) . ?
C84 C85 1.517(9) . ?
C85 C86 1.539(11) . ?
C91 Cl1 1.708(6) . ?
C91 Cl3 1.721(6) . ?
C91 Cl2 1.739(6) . ?
C92 Cl4 1.737(6) . ?
C92 Cl6 1.744(6) . ?
C92 Cl5 1.759(6) . ?
C93 Cl7 1.748(5) . ?
C93 Cl9 1.760(6) . ?
C93 Cl8 1.764(6) . ?
C94 Cl11 1.653(11) . ?
C94 Cl10 1.826(17) . ?
C94 Cl12 1.827(14) . ?
C96A Cl15 1.662(13) . ?
C96A Cl14 1.710(13) . ?
C96A Cl13 1.739(15) . ?
C96B Cl18 1.680(16) . ?
C96B Cl17 1.683(17) . ?
C96B Cl16 1.702(17) . ?
C96C Cl21 1.685(17) . ?
C96C Cl20 1.718(18) . ?
C96C Cl19 1.732(18) . ?

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
O61 S61 O63 114.9(4) . . ?
O61 S61 O62 112.5(3) . . ?
O63 S61 O62 110.8(3) . . ?
O61 S61 C61 106.2(2) . . ?
O63 S61 C61 106.0(2) . . ?
O62 S61 C61 105.7(2) . . ?
C62 C61 C66 119.3(4) . . ?
C62 C61 S61 120.4(4) . . ?
C66 C61 S61 120.3(4) . . ?
C61 C62 C63 120.0(5) . . ?
C64 C63 C62 121.5(5) . . ?
C63 C64 C65 118.0(5) . . ?
C63 C64 C67 121.3(6) . . ?
C65 C64 C67 120.7(6) . . ?
C66 C65 C64 121.0(5) . . ?
C65 C66 C61 120.2(5) . . ?
C1 N1 C13 121.8(4) . . ?
C1 N1 C3 112.8(4) . . ?
C13 N1 C3 124.8(4) . . ?
C1 N2 C14 120.9(4) . . ?
C1 N2 C4 112.6(3) . . ?
C14 N2 C4 122.8(3) . . ?
C2 N3 C3 112.3(4) . . ?
C2 N3 C16 121.1(4) . . ?
C3 N3 C16 123.0(4) . . ?
C2 N4 C4 112.8(4) . . ?
C2 N4 C23 122.0(4) . . ?
C4 N4 C23 124.6(4) . . ?
C5 N5 C7 110.6(4) . . ?
C5 N5 C30 119.5(4) . . ?
C7 N5 C30 122.1(4) . . ?
C5 N6 C8 112.1(4) . . ?
C5 N6 C37 121.9(4) . . ?
C8 N6 C37 123.7(4) . . ?
C6 N7 C14 122.3(4) . . ?
C6 N7 C7 113.2(3) . . ?
C14 N7 C7 124.1(3) . . ?
C6 N8 C15 122.4(4) . . ?
C6 N8 C8 112.2(3) . . ?
C15 N8 C8 124.4(3) . . ?
C9 N9 C15 121.9(4) . . ?
C9 N9 C11 113.3(3) . . ?
C15 N9 C11 124.6(3) . . ?
C9 N10 C13 122.0(4) . 3_765 ?
C9 N10 C12 113.1(3) . . ?
C13 N10 C12 124.5(4) 3_765 . ?
C10 N11 C11 112.0(4) . . ?
C10 N11 C44 120.1(4) . . ?
C11 N11 C44 122.9(4) . . ?
C10 N12 C12 111.6(4) . . ?
C10 N12 C51 120.2(4) . . ?
C12 N12 C51 124.3(4) . . ?
O1 C1 N2 126.1(4) . . ?
O1 C1 N1 125.8(4) . . ?
N2 C1 N1 108.2(4) . . ?
O2 C2 N3 126.1(4) . . ?
O2 C2 N4 125.3(4) . . ?
N3 C2 N4 108.5(4) . . ?
N3 C3 N1 114.9(4) . . ?
N3 C3 C4 103.2(3) . . ?
N1 C3 C4 102.9(3) . . ?
N4 C4 N2 115.0(3) . . ?
N4 C4 C3 102.8(3) . . ?
N2 C4 C3 102.8(3) . . ?
O3 C5 N6 125.5(4) . . ?
O3 C5 N5 125.2(4) . . ?
N6 C5 N5 109.3(4) . . ?
O4 C6 N7 125.9(4) . . ?
O4 C6 N8 125.8(4) . . ?
N7 C6 N8 108.3(4) . . ?
N5 C7 N7 114.5(4) . . ?
N5 C7 C8 104.3(3) . . ?
N7 C7 C8 102.5(3) . . ?
N6 C8 N8 115.0(4) . . ?
N6 C8 C7 102.5(3) . . ?
N8 C8 C7 103.5(3) . . ?
O5 C9 N9 126.7(4) . . ?
O5 C9 N10 125.8(4) . . ?
N9 C9 N10 107.5(4) . . ?
O6 C10 N11 125.8(4) . . ?
O6 C10 N12 125.1(4) . . ?
N11 C10 N12 109.1(4) . . ?
N11 C11 N9 114.5(3) . . ?
N11 C11 C12 103.2(3) . . ?
N9 C11 C12 102.9(3) . . ?
N12 C12 N10 114.2(4) . . ?
N12 C12 C11 103.8(3) . . ?
N10 C12 C11 103.1(3) . . ?
N10 C13 N1 112.8(4) 3_765 . ?
N7 C14 N2 113.5(3) . . ?
N8 C15 N9 113.6(4) . . ?
N3 C16 C17 114.4(4) . . ?
C22 C17 C18 118.8(6) . . ?
C22 C17 C16 122.7(5) . . ?
C18 C17 C16 118.5(6) . . ?
C19 C18 C17 120.7(8) . . ?
C20 C19 C18 120.3(8) . . ?
C19 C20 C21 119.7(7) . . ?
C20 C21 C22 119.5(9) . . ?
C17 C22 C21 120.9(7) . . ?
N4 C23 C24 114.4(4) . . ?
C25 C24 C29 118.0(5) . . ?
C25 C24 C23 123.2(4) . . ?
C29 C24 C23 118.8(4) . . ?
C26 C25 C24 120.6(5) . . ?
C27 C26 C25 120.9(5) . . ?
C26 C27 C28 119.4(5) . . ?
C29 C28 C27 119.7(5) . . ?
C28 C29 C24 121.4(5) . . ?
N5 C30 C31 113.9(4) . . ?
C32 C31 C36 118.1(6) . . ?
C32 C31 C30 120.1(6) . . ?
C36 C31 C30 121.8(5) . . ?
C31 C32 C33 121.9(8) . . ?
C32 C33 C34 119.2(7) . . ?
C35 C34 C33 119.9(7) . . ?
C34 C35 C36 120.3(8) . . ?
C35 C36 C31 120.8(6) . . ?
N6 C37 C38 113.3(4) . . ?
C43 C38 C39 118.8(5) . . ?
C43 C38 C37 121.8(4) . . ?
C39 C38 C37 119.3(5) . . ?
C38 C39 C40 120.5(6) . . ?
C41 C40 C39 120.0(6) . . ?
C42 C41 C40 120.1(5) . . ?
C41 C42 C43 120.0(6) . . ?
C38 C43 C42 120.6(5) . . ?
N11 C44 C45 114.7(4) . . ?
C50 C45 C46 118.5(5) . . ?
C50 C45 C44 123.1(4) . . ?
C46 C45 C44 118.4(5) . . ?
C45 C46 C47 120.7(7) . . ?
C48 C47 C46 119.7(7) . . ?
C49 C48 C47 120.1(6) . . ?
C48 C49 C50 120.8(7) . . ?
C45 C50 C49 120.1(6) . . ?
N12 C51 C52 114.9(4) . . ?
C53 C52 C57 118.2(5) . . ?
C53 C52 C51 119.1(5) . . ?
C57 C52 C51 122.7(4) . . ?
C52 C53 C54 121.1(6) . . ?
C55 C54 C53 119.9(6) . . ?
C54 C55 C56 120.3(6) . . ?
C55 C56 C57 119.6(6) . . ?
C56 C57 C52 120.9(5) . . ?
C71 N81 C79 111.7(5) . . ?
C71 N81 C83 111.1(5) . . ?
C79 N81 C83 106.0(4) . . ?
C71 N81 C75 108.2(4) . . ?
C79 N81 C75 109.8(5) . . ?
C83 N81 C75 109.9(4) . . ?
C72 C71 N81 116.1(5) . . ?
C71 C72 C73 110.8(6) . . ?
C74 C73 C72 114.7(7) . . ?
C76 C75 N81 115.2(5) . . ?
C75 C76 C77 112.7(5) . . ?
C78 C77 C76 115.5(7) . . ?
C80 C79 N81 116.2(4) . . ?
C79 C80 C81 111.8(5) . . ?
C82 C81 C80 112.6(5) . . ?
N81 C83 C84 117.0(4) . . ?
C85 C84 C83 109.4(5) . . ?
C84 C85 C86 113.1(6) . . ?
Cl1 C91 Cl3 112.1(4) . . ?
Cl1 C91 Cl2 111.2(3) . . ?
Cl3 C91 Cl2 111.6(3) . . ?
Cl4 C92 Cl6 111.3(3) . . ?
Cl4 C92 Cl5 111.1(3) . . ?
Cl6 C92 Cl5 109.6(3) . . ?
Cl7 C93 Cl9 110.9(3) . . ?
Cl7 C93 Cl8 109.6(3) . . ?
Cl9 C93 Cl8 110.2(3) . . ?
Cl11 C94 Cl10 109.7(9) . . ?
Cl11 C94 Cl12 112.4(7) . . ?
Cl10 C94 Cl12 110.5(6) . . ?
Cl15 C96A Cl14 115.3(8) . . ?
Cl15 C96A Cl13 114.1(9) . . ?
Cl14 C96A Cl13 114.4(9) . . ?
Cl18 C96B Cl17 115.3(13) . . ?
Cl18 C96B Cl16 122.6(15) . . ?
Cl17 C96B Cl16 106.6(12) . . ?
Cl21 C96C Cl20 110.7(15) . . ?
Cl21 C96C Cl19 114.3(18) . . ?
Cl20 C96C Cl19 100.8(14) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.324
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 965535'