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

#######################################################################
#
#                 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
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# 
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#  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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2 C68 H84 N4 S24, 2 C16 H10 N4 O12, 3 C H Cl3'
_chemical_formula_sum            'C85.50 H95.50 Cl4.50 N8 O12 S24'
_chemical_formula_weight         2356.16

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.397(6)
_cell_length_b                   22.344(6)
_cell_length_c                   22.907(6)
_cell_angle_alpha                78.315(7)
_cell_angle_beta                 84.749(6)
_cell_angle_gamma                79.607(6)
_cell_volume                     10532(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7671
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4884
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   mulit-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury 2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92564
_diffrn_reflns_av_R_equivalents  0.2260
_diffrn_reflns_av_sigmaI/netI    0.3068
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             36998
_reflns_number_gt                12107
_reflns_threshold_expression     >2sigma(I)




_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'

_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?





_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         36998
_refine_ls_number_parameters     2440
_refine_ls_number_restraints     1612
_refine_ls_R_factor_all          0.3141
_refine_ls_R_factor_gt           0.1478
_refine_ls_wR_factor_ref         0.3375
_refine_ls_wR_factor_gt          0.2394
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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
C1 C 0.2218(7) 1.4207(7) 0.0744(7) 0.047(4) Uani 1 1 d U . .
H1 H 0.2122 1.4644 0.0714 0.056 Uiso 1 1 calc R . .
C2 C 0.2558(7) 1.3937(7) 0.0314(7) 0.049(4) Uani 1 1 d U . .
C3 C 0.2746(6) 1.3303(6) 0.0323(6) 0.033(3) Uani 1 1 d U . .
H3 H 0.3014 1.3148 0.0015 0.040 Uiso 1 1 calc R . .
C4 C 0.2511(6) 1.2914(6) 0.0821(6) 0.034(3) Uani 1 1 d U . .
C5 C 0.2150(6) 1.3152(5) 0.1279(6) 0.032(3) Uani 1 1 d U . .
H5 H 0.1992 1.2887 0.1617 0.038 Uiso 1 1 calc R . .
C6 C 0.2022(7) 1.3801(7) 0.1226(7) 0.047(4) Uani 1 1 d U . .
C7 C 0.2700(7) 1.2228(7) 0.0833(6) 0.044(4) Uani 1 1 d U . .
C8 C 0.2630(7) 1.1229(6) 0.1416(6) 0.045(4) Uani 1 1 d U . .
H8A H 0.2671 1.1023 0.1839 0.053 Uiso 1 1 calc R . .
H8B H 0.3035 1.1110 0.1190 0.053 Uiso 1 1 calc R . .
C9 C 0.2092(6) 1.1034(5) 0.1164(6) 0.033(3) Uani 1 1 d U . .
H9A H 0.1695 1.1100 0.1417 0.040 Uiso 1 1 calc R . .
H9B H 0.2018 1.1268 0.0754 0.040 Uiso 1 1 calc R . .
C10 C 0.1844(7) 1.0076(7) 0.1057(6) 0.044(4) Uani 1 1 d U . .
C11 C 0.2535(7) 0.8161(6) 0.0969(6) 0.037(4) Uani 1 1 d U . .
H11 H 0.2676 0.7740 0.0936 0.044 Uiso 1 1 calc R . .
C12 C 0.2929(7) 0.8468(6) 0.1175(6) 0.036(4) Uani 1 1 d U . .
C13 C 0.2723(7) 0.9109(6) 0.1189(6) 0.039(4) Uani 1 1 d U . .
H13 H 0.3009 0.9337 0.1306 0.047 Uiso 1 1 calc R . .
C14 C 0.2129(7) 0.9403(6) 0.1041(6) 0.032(3) Uani 1 1 d U . .
C14B C 0.5995(7) 0.6525(6) 0.3451(6) 0.042(4) Uani 1 1 d U . .
C14C C 0.5901(7) 0.8299(7) 0.5071(6) 0.054(5) Uani 1 1 d U . .
H14A H 0.5500 0.8199 0.4974 0.081 Uiso 1 1 calc R . .
H14B H 0.5849 0.8418 0.5463 0.081 Uiso 1 1 calc R . .
H14C H 0.6236 0.7935 0.5077 0.081 Uiso 1 1 calc R . .
C15 C 0.1714(6) 0.9059(5) 0.0826(5) 0.026(3) Uani 1 1 d U . .
H15 H 0.1301 0.9248 0.0703 0.031 Uiso 1 1 calc R . .
C16 C 0.1949(6) 0.8438(6) 0.0808(6) 0.028(3) Uani 1 1 d U . .
C18 C 0.4387(8) 0.9675(8) 0.0670(7) 0.066(5) Uani 1 1 d U . .
H18A H 0.4731 0.9690 0.0351 0.080 Uiso 1 1 calc R . .
H18B H 0.4200 0.9300 0.0674 0.080 Uiso 1 1 calc R . .
C19 C 0.3873(8) 1.0243(7) 0.0506(7) 0.060(5) Uani 1 1 d U . .
H19A H 0.4017 1.0597 0.0621 0.072 Uiso 1 1 calc R . .
H19B H 0.3486 1.0166 0.0761 0.072 Uiso 1 1 calc R . .
C20 C 0.0292(8) 1.0707(8) -0.0847(8) 0.084(6) Uani 1 1 d U . .
H20A H 0.0160 1.1156 -0.0967 0.126 Uiso 1 1 calc R . .
H20B H -0.0047 1.0529 -0.0591 0.126 Uiso 1 1 calc R . .
H20C H 0.0376 1.0519 -0.1204 0.126 Uiso 1 1 calc R . .
C21 C 0.0903(8) 1.0577(8) -0.0501(7) 0.067(5) Uani 1 1 d U . .
H21A H 0.0812 1.0752 -0.0133 0.080 Uiso 1 1 calc R . .
H21B H 0.1037 1.0124 -0.0383 0.080 Uiso 1 1 calc R . .
C22 C 0.1438(7) 1.0857(7) -0.0874(7) 0.056(5) Uani 1 1 d U . .
H22A H 0.1274 1.1294 -0.1047 0.068 Uiso 1 1 calc R . .
H22B H 0.1568 1.0634 -0.1209 0.068 Uiso 1 1 calc R . .
C23 C 0.3190(7) 0.9946(6) -0.0347(6) 0.039(4) Uani 1 1 d U . .
C24 C 0.2568(6) 1.0101(6) -0.0483(6) 0.030(3) Uani 1 1 d U . .
C25 C 0.2902(7) 0.8931(6) -0.0559(6) 0.039(4) Uani 1 1 d U . .
C26 C 0.2882(6) 0.8322(6) -0.0567(6) 0.038(4) Uani 1 1 d U . .
C27 C 0.3098(7) 0.7121(6) -0.0320(6) 0.041(4) Uani 1 1 d U . .
C28 C 0.3236(6) 0.6487(6) -0.0140(6) 0.035(4) Uani 1 1 d U . .
C29 C 0.2211(6) 0.6772(6) -0.0475(6) 0.032(3) Uani 1 1 d U . .
C30 C 0.2469(7) 0.7323(6) -0.0526(6) 0.037(4) Uani 1 1 d U . .
C31 C 0.1581(7) 0.6655(6) -0.0625(6) 0.037(4) Uani 1 1 d U . .
C32 C 0.1704(6) 0.6266(6) -0.1108(5) 0.035(4) Uani 1 1 d U . .
H32A H 0.1297 0.6229 -0.1251 0.052 Uiso 1 1 calc R . .
H32B H 0.1930 0.5853 -0.0944 0.052 Uiso 1 1 calc R . .
H32C H 0.1963 0.6465 -0.1440 0.052 Uiso 1 1 calc R . .
C33 C 0.1135(7) 0.7279(6) -0.0839(6) 0.043(4) Uani 1 1 d U . .
H33A H 0.1068 0.7524 -0.0523 0.065 Uiso 1 1 calc R . .
H33B H 0.0724 0.7195 -0.0931 0.065 Uiso 1 1 calc R . .
H33C H 0.1330 0.7510 -0.1198 0.065 Uiso 1 1 calc R . .
C34 C 0.2647(8) 0.2910(8) -0.1584(8) 0.081(6) Uani 1 1 d U . .
H34A H 0.2706 0.3288 -0.1456 0.121 Uiso 1 1 calc R . .
H34B H 0.2623 0.2992 -0.2019 0.121 Uiso 1 1 calc R . .
H34C H 0.3008 0.2581 -0.1468 0.121 Uiso 1 1 calc R . .
C35 C 0.2043(8) 0.2710(8) -0.1292(7) 0.068(5) Uani 1 1 d U . .
H35A H 0.1681 0.3046 -0.1409 0.081 Uiso 1 1 calc R . .
H35B H 0.1976 0.2341 -0.1439 0.081 Uiso 1 1 calc R . .
C36 C 0.2051(7) 0.2565(7) -0.0649(6) 0.051(4) Uani 1 1 d U . .
H36A H 0.2129 0.2936 -0.0511 0.061 Uiso 1 1 calc R . .
H36B H 0.2418 0.2232 -0.0541 0.061 Uiso 1 1 calc R . .
C37 C -0.0346(8) 0.0919(7) 0.0967(8) 0.077(6) Uani 1 1 d U . .
H37A H -0.0640 0.1179 0.0677 0.115 Uiso 1 1 calc R . .
H37B H -0.0581 0.0652 0.1267 0.115 Uiso 1 1 calc R . .
H37C H -0.0015 0.0661 0.0760 0.115 Uiso 1 1 calc R . .
C38 C -0.0042(7) 0.1327(6) 0.1269(6) 0.048(4) Uani 1 1 d U . .
H38A H 0.0226 0.1064 0.1585 0.057 Uiso 1 1 calc R . .
H38B H -0.0378 0.1602 0.1461 0.057 Uiso 1 1 calc R . .
C39 C 0.0373(7) 0.1726(6) 0.0816(6) 0.043(4) Uani 1 1 d U . .
H39A H 0.0111 0.1982 0.0492 0.052 Uiso 1 1 calc R . .
H39B H 0.0722 0.1454 0.0636 0.052 Uiso 1 1 calc R . .
C40 C 0.1002(6) 0.2944(6) 0.0099(6) 0.035(4) Uani 1 1 d U . .
C41 C 0.0721(6) 0.2898(6) 0.0652(6) 0.033(3) Uani 1 1 d U . .
C42 C 0.0656(7) 0.4063(6) 0.0288(6) 0.040(4) Uani 1 1 d U . .
C43 C 0.0718(7) 0.4647(6) 0.0296(6) 0.035(4) Uani 1 1 d U . .
C44 C 0.1059(7) 0.5727(6) 0.0085(6) 0.036(4) Uani 1 1 d U . .
C45 C 0.1271(6) 0.6302(6) -0.0066(6) 0.032(3) Uani 1 1 d U . .
C46 C 0.0827(6) 0.6176(6) 0.0889(6) 0.037(4) Uani 1 1 d U . .
C47 C 0.0794(7) 0.5673(6) 0.0664(6) 0.039(4) Uani 1 1 d U . .
C48 C 0.0641(6) 0.6360(6) 0.1488(6) 0.036(4) Uani 1 1 d U . .
C49 C 0.0305(7) 0.5890(6) 0.1900(6) 0.052(4) Uani 1 1 d U . .
H49A H -0.0067 0.5833 0.1710 0.077 Uiso 1 1 calc R . .
H49B H 0.0166 0.6036 0.2274 0.077 Uiso 1 1 calc R . .
H49C H 0.0596 0.5494 0.1984 0.077 Uiso 1 1 calc R . .
C50 C 0.0176(7) 0.6992(7) 0.1380(7) 0.059(5) Uani 1 1 d U . .
H50A H -0.0212 0.6939 0.1213 0.089 Uiso 1 1 calc R . .
H50B H 0.0382 0.7300 0.1099 0.089 Uiso 1 1 calc R . .
H50C H 0.0065 0.7134 0.1759 0.089 Uiso 1 1 calc R . .
C51 C 0.0494(7) 0.9894(7) 0.4284(7) 0.063(5) Uani 1 1 d U . .
H51A H 0.0904 0.9808 0.4469 0.094 Uiso 1 1 calc R . .
H51B H 0.0248 0.9564 0.4454 0.094 Uiso 1 1 calc R . .
H51C H 0.0257 1.0292 0.4360 0.094 Uiso 1 1 calc R . .
C52 C 0.0609(8) 0.9925(8) 0.3607(7) 0.067(5) Uani 1 1 d U . .
H52A H 0.0753 0.9498 0.3534 0.081 Uiso 1 1 calc R . .
H52B H 0.0198 1.0083 0.3419 0.081 Uiso 1 1 calc R . .
C53 C 0.1077(7) 1.0314(7) 0.3305(6) 0.052(4) Uani 1 1 d U . .
H53A H 0.1484 1.0166 0.3502 0.063 Uiso 1 1 calc R . .
H53B H 0.0925 1.0745 0.3364 0.063 Uiso 1 1 calc R . .
C54 C 0.4655(7) 0.9169(8) 0.3084(7) 0.069(5) Uani 1 1 d U . .
H54A H 0.4652 0.8855 0.3450 0.103 Uiso 1 1 calc R . .
H54B H 0.4973 0.9430 0.3103 0.103 Uiso 1 1 calc R . .
H54C H 0.4763 0.8965 0.2739 0.103 Uiso 1 1 calc R . .
C55 C 0.3987(6) 0.9579(6) 0.3020(6) 0.045(4) Uani 1 1 d U . .
H55A H 0.3862 0.9748 0.3388 0.054 Uiso 1 1 calc R . .
H55B H 0.4010 0.9933 0.2684 0.054 Uiso 1 1 calc R . .
C56 C 0.1614(7) 0.9540(6) 0.2515(6) 0.039(4) Uani 1 1 d U . .
C57 C 0.2235(6) 0.9322(5) 0.2658(5) 0.028(3) Uani 1 1 d U . .
C58 C 0.1778(6) 0.8366(6) 0.2464(5) 0.030(3) Uani 1 1 d U . .
C59 C 0.1745(6) 0.7802(6) 0.2358(5) 0.027(3) Uani 1 1 d U . .
C60 C 0.1406(7) 0.6908(6) 0.1993(6) 0.039(4) Uani 1 1 d U . .
C61 C 0.1221(7) 0.6445(6) 0.1757(6) 0.042(4) Uani 1 1 d U . .
C62 C 0.2240(6) 0.6088(6) 0.2103(6) 0.033(3) Uani 1 1 d U . .
C63 C 0.2042(7) 0.6698(6) 0.2153(6) 0.036(4) Uani 1 1 d U . .
C64 C 0.2831(7) 0.5623(6) 0.2205(6) 0.041(4) Uani 1 1 d U . .
C64A C 0.5522(6) 0.9407(7) 0.4571(6) 0.049(4) Uani 1 1 d U . .
H64A H 0.5128 0.9267 0.4511 0.073 Uiso 1 1 calc R . .
H64B H 0.5599 0.9749 0.4246 0.073 Uiso 1 1 calc R . .
H64C H 0.5480 0.9550 0.4953 0.073 Uiso 1 1 calc R . .
C65 C 0.3341(7) 0.5917(6) 0.2452(6) 0.049(4) Uani 1 1 d U . .
H65A H 0.3729 0.5610 0.2523 0.073 Uiso 1 1 calc R . .
H65B H 0.3173 0.6047 0.2828 0.073 Uiso 1 1 calc R . .
H65C H 0.3439 0.6278 0.2160 0.073 Uiso 1 1 calc R . .
C66 C 0.2706(7) 0.5053(6) 0.2665(6) 0.053(4) Uani 1 1 d U . .
H66A H 0.3112 0.4786 0.2770 0.079 Uiso 1 1 calc R . .
H66B H 0.2441 0.4823 0.2497 0.079 Uiso 1 1 calc R . .
H66C H 0.2486 0.5184 0.3024 0.079 Uiso 1 1 calc R . .
C67 C 0.4679(10) 0.1028(9) 0.3204(8) 0.101(7) Uani 1 1 d U . .
H67A H 0.4234 0.1234 0.3190 0.151 Uiso 1 1 calc R . .
H67B H 0.4866 0.1105 0.3551 0.151 Uiso 1 1 calc R . .
H67C H 0.4698 0.0581 0.3237 0.151 Uiso 1 1 calc R . .
C68 C 0.5079(9) 0.1302(8) 0.2590(8) 0.080(6) Uani 1 1 d U . .
H68A H 0.4960 0.1758 0.2492 0.095 Uiso 1 1 calc R . .
H68B H 0.5541 0.1200 0.2651 0.095 Uiso 1 1 calc R . .
C69 C 0.4927(9) 0.1014(9) 0.2073(9) 0.089(6) Uani 1 1 d U . .
H69A H 0.5026 0.0557 0.2188 0.107 Uiso 1 1 calc R . .
H69B H 0.5209 0.1142 0.1719 0.107 Uiso 1 1 calc R . .
C70 C 0.4492(9) 0.2505(8) -0.1244(5) 0.109(8) Uani 1 1 d DU . .
H70A H 0.4568 0.2920 -0.1224 0.163 Uiso 1 1 calc R . .
H70B H 0.4135 0.2542 -0.1496 0.163 Uiso 1 1 calc R . .
H70C H 0.4874 0.2275 -0.1415 0.163 Uiso 1 1 calc R . .
C71 C 0.4332(8) 0.2163(11) -0.0619(6) 0.167(12) Uani 1 1 d DU . .
H71A H 0.3999 0.2432 -0.0418 0.201 Uiso 1 1 calc R . .
H71B H 0.4161 0.1787 -0.0647 0.201 Uiso 1 1 calc R . .
C72 C 0.4898(8) 0.1984(10) -0.0262(5) 0.158(11) Uani 1 1 d DU . .
H72A H 0.5063 0.2363 -0.0235 0.190 Uiso 1 1 calc R . .
H72B H 0.5232 0.1724 -0.0473 0.190 Uiso 1 1 calc R . .
C73 C 0.4144(6) 0.1972(6) 0.1452(6) 0.035(4) Uani 1 1 d U . .
C74 C 0.4388(7) 0.2120(6) 0.0893(6) 0.038(4) Uani 1 1 d U . .
C75 C 0.4015(7) 0.3184(6) 0.1219(6) 0.043(4) Uani 1 1 d U . .
C76 C 0.3853(6) 0.3804(6) 0.1212(6) 0.037(4) Uani 1 1 d U . .
C77 C 0.3387(6) 0.4877(6) 0.1476(6) 0.032(3) Uani 1 1 d U . .
C78 C 0.3139(6) 0.5435(5) 0.1634(6) 0.028(3) Uani 1 1 d U . .
C79 C 0.3589(6) 0.5620(6) 0.0673(6) 0.034(3) Uani 1 1 d U . .
C80 C 0.3670(7) 0.4994(6) 0.0880(6) 0.042(4) Uani 1 1 d U . .
C81 C 0.3801(6) 0.6019(6) 0.0095(6) 0.034(3) Uani 1 1 d U . .
C82 C 0.4088(7) 0.5626(7) -0.0352(6) 0.053(4) Uani 1 1 d U . .
H82A H 0.4493 0.5380 -0.0215 0.080 Uiso 1 1 calc R . .
H82B H 0.4161 0.5893 -0.0739 0.080 Uiso 1 1 calc R . .
H82C H 0.3796 0.5347 -0.0394 0.080 Uiso 1 1 calc R . .
C83 C 0.4291(7) 0.6376(6) 0.0271(6) 0.048(4) Uani 1 1 d U . .
H83A H 0.4110 0.6575 0.0606 0.071 Uiso 1 1 calc R . .
H83B H 0.4394 0.6692 -0.0070 0.071 Uiso 1 1 calc R . .
H83C H 0.4679 0.6085 0.0389 0.071 Uiso 1 1 calc R . .
C84 C 0.7468(7) 1.6744(7) 0.4502(7) 0.048(4) Uani 1 1 d U . .
H84 H 0.7439 1.7128 0.4629 0.057 Uiso 1 1 calc R . .
C85 C 0.7567(7) 1.6701(7) 0.3910(7) 0.049(4) Uani 1 1 d U . .
C86 C 0.7619(7) 1.6148(7) 0.3692(7) 0.054(4) Uani 1 1 d U . .
H86 H 0.7699 1.6139 0.3279 0.064 Uiso 1 1 calc R . .
C87 C 0.7547(7) 1.5626(7) 0.4101(7) 0.044(4) Uani 1 1 d U . .
C88 C 0.7449(7) 1.5663(7) 0.4708(8) 0.058(5) Uani 1 1 d U . .
H88 H 0.7408 1.5299 0.4994 0.070 Uiso 1 1 calc R . .
C89 C 0.7412(7) 1.6213(7) 0.4897(7) 0.053(4) Uani 1 1 d U . .
C90 C 0.7579(7) 1.5033(7) 0.3889(6) 0.047(4) Uani 1 1 d U . .
C91 C 0.7700(7) 1.3944(6) 0.4203(7) 0.055(4) Uani 1 1 d U . .
H91A H 0.7927 1.3647 0.4528 0.065 Uiso 1 1 calc R . .
H91B H 0.7983 1.3962 0.3834 0.065 Uiso 1 1 calc R . .
C92 C 0.7100(8) 1.3734(7) 0.4105(7) 0.060(5) Uani 1 1 d U . .
H92A H 0.6919 1.3956 0.3723 0.072 Uiso 1 1 calc R . .
H92B H 0.6777 1.3782 0.4437 0.072 Uiso 1 1 calc R . .
C93 C 0.6878(7) 1.2741(6) 0.3982(6) 0.044(4) Uani 1 1 d U . .
C94 C 0.7689(7) 1.0840(7) 0.3942(6) 0.048(4) Uani 1 1 d U . .
H94 H 0.7855 1.0416 0.3939 0.057 Uiso 1 1 calc R . .
C95 C 0.7076(8) 1.1074(7) 0.3851(6) 0.046(4) Uani 1 1 d U . .
C96 C 0.6789(7) 1.1693(7) 0.3864(6) 0.044(4) Uani 1 1 d U . .
H96 H 0.6351 1.1840 0.3795 0.053 Uiso 1 1 calc R . .
C97 C 0.7210(8) 1.2091(7) 0.3989(6) 0.045(4) Uani 1 1 d U . .
C98 C 0.7839(7) 1.1836(6) 0.4080(6) 0.039(4) Uani 1 1 d U . .
H98 H 0.8119 1.2083 0.4173 0.047 Uiso 1 1 calc R . .
C99 C 0.8061(7) 1.1237(7) 0.4039(6) 0.041(4) Uani 1 1 d U . .
C100 C 0.5676(9) 1.2792(9) 0.7284(8) 0.092(7) Uani 1 1 d U . .
H10A H 0.6011 1.2908 0.7482 0.137 Uiso 1 1 calc R . .
H10B H 0.5549 1.2411 0.7518 0.137 Uiso 1 1 calc R . .
H10C H 0.5307 1.3126 0.7252 0.137 Uiso 1 1 calc R . .
C101 C 0.5921(13) 1.2689(12) 0.6671(12) 0.152(11) Uani 1 1 d U . .
H10D H 0.6381 1.2535 0.6718 0.183 Uiso 1 1 calc R . .
H10E H 0.5740 1.2324 0.6629 0.183 Uiso 1 1 calc R . .
C102 C 0.5907(13) 1.3009(12) 0.6159(11) 0.146(10) Uani 1 1 d U . .
H10F H 0.6139 1.3341 0.6203 0.175 Uiso 1 1 calc R . .
H10G H 0.5455 1.3208 0.6149 0.175 Uiso 1 1 calc R . .
C103 C 0.9540(8) 1.1910(8) 0.5664(8) 0.085(6) Uani 1 1 d U . .
H10X H 0.9548 1.1753 0.5293 0.128 Uiso 1 1 calc R . .
H10Y H 0.9796 1.1603 0.5954 0.128 Uiso 1 1 calc R . .
H10Z H 0.9715 1.2297 0.5581 0.128 Uiso 1 1 calc R . .
C104 C 0.8857(9) 1.2032(8) 0.5918(8) 0.079(6) Uani 1 1 d U . .
H10H H 0.8706 1.1634 0.6076 0.095 Uiso 1 1 calc R . .
H10I H 0.8836 1.2258 0.6251 0.095 Uiso 1 1 calc R . .
C105 C 0.8454(8) 1.2398(8) 0.5453(7) 0.068(5) Uani 1 1 d U . .
H10J H 0.8438 1.2146 0.5146 0.082 Uiso 1 1 calc R . .
H10K H 0.8647 1.2764 0.5258 0.082 Uiso 1 1 calc R . .
C106 C 0.6625(7) 1.2229(6) 0.5483(6) 0.038(4) Uani 1 1 d U . .
C107 C 0.7206(6) 1.2110(6) 0.5597(6) 0.030(3) Uani 1 1 d U . .
C108 C 0.6935(6) 1.1058(6) 0.5445(6) 0.034(3) Uani 1 1 d U . .
C109 C 0.6995(6) 1.0475(5) 0.5369(5) 0.027(3) Uani 1 1 d U . .
C110 C 0.6792(6) 0.9518(6) 0.4989(5) 0.028(3) Uani 1 1 d U . .
C111 C 0.6679(7) 0.9026(6) 0.4762(6) 0.038(4) Uani 1 1 d U . .
C112 C 0.7741(6) 0.8860(6) 0.4945(6) 0.028(3) Uani 1 1 d U . .
C113 C 0.7453(6) 0.9415(6) 0.5098(6) 0.033(3) Uani 1 1 d U . .
C114 C 0.8417(6) 0.8476(6) 0.5012(6) 0.029(3) Uani 1 1 d U . .
C115 C 0.8375(7) 0.7949(6) 0.5541(6) 0.049(4) Uani 1 1 d U . .
H11A H 0.8268 0.8118 0.5907 0.074 Uiso 1 1 calc R . .
H11B H 0.8786 0.7671 0.5574 0.074 Uiso 1 1 calc R . .
H11C H 0.8045 0.7718 0.5482 0.074 Uiso 1 1 calc R . .
C116 C 0.8882(6) 0.8878(6) 0.5123(7) 0.044(4) Uani 1 1 d U . .
H11D H 0.8794 0.8970 0.5526 0.066 Uiso 1 1 calc R . .
H11E H 0.8831 0.9266 0.4829 0.066 Uiso 1 1 calc R . .
H11F H 0.9318 0.8657 0.5086 0.066 Uiso 1 1 calc R . .
C117 C 0.8912(11) 0.4134(11) 0.6539(10) 0.137(10) Uani 1 1 d U . .
H11G H 0.9343 0.4069 0.6351 0.205 Uiso 1 1 calc R . .
H11H H 0.8920 0.3939 0.6962 0.205 Uiso 1 1 calc R . .
H11I H 0.8756 0.4580 0.6501 0.205 Uiso 1 1 calc R . .
C118 C 0.8490(11) 0.3859(10) 0.6243(9) 0.107(8) Uani 1 1 d U . .
H11J H 0.8067 0.3885 0.6460 0.129 Uiso 1 1 calc R . .
H11K H 0.8666 0.3416 0.6254 0.129 Uiso 1 1 calc R . .
C119 C 0.8415(10) 0.4185(10) 0.5601(9) 0.116(8) Uani 1 1 d U . .
H11L H 0.8312 0.4637 0.5587 0.139 Uiso 1 1 calc R . .
H11M H 0.8051 0.4057 0.5447 0.139 Uiso 1 1 calc R . .
C120 C 1.1257(10) 0.3910(10) 0.3483(9) 0.114(8) Uani 1 1 d U . .
H12A H 1.1345 0.3555 0.3280 0.171 Uiso 1 1 calc R . .
H12B H 1.1514 0.3824 0.3832 0.171 Uiso 1 1 calc R . .
H12C H 1.1365 0.4279 0.3207 0.171 Uiso 1 1 calc R . .
C121 C 1.0574(13) 0.4021(13) 0.3676(12) 0.148(11) Uani 1 1 d U . .
H12D H 1.0469 0.3625 0.3909 0.178 Uiso 1 1 calc R . .
H12E H 1.0520 0.4316 0.3954 0.178 Uiso 1 1 calc R . .
C122 C 1.0137(10) 0.4238(10) 0.3270(10) 0.113(8) Uani 1 1 d U . .
H12F H 1.0219 0.3990 0.2950 0.136 Uiso 1 1 calc R . .
H12G H 1.0171 0.4673 0.3087 0.136 Uiso 1 1 calc R . .
C123 C 0.9135(7) 0.4731(6) 0.4620(6) 0.041(4) Uani 1 1 d U . .
C124 C 0.9267(7) 0.4789(7) 0.4035(7) 0.048(4) Uani 1 1 d U . .
C125 C 0.9242(6) 0.5892(6) 0.4250(6) 0.036(4) Uani 1 1 d U . .
C126 C 0.9199(6) 0.6522(6) 0.4187(5) 0.031(3) Uani 1 1 d U . .
C127 C 0.8869(6) 0.7641(6) 0.4356(6) 0.031(3) Uani 1 1 d U . .
C128 C 0.8627(6) 0.8218(6) 0.4451(6) 0.033(3) Uani 1 1 d U . .
C129 C 0.8881(7) 0.8282(6) 0.3456(6) 0.036(4) Uani 1 1 d U . .
C130 C 0.9023(7) 0.7665(6) 0.3736(6) 0.037(4) Uani 1 1 d U . .
C131 C 0.8991(8) 0.8641(7) 0.2818(6) 0.048(4) Uani 1 1 d U . .
C132 C 0.9544(7) 0.8996(7) 0.2787(7) 0.060(5) Uani 1 1 d U . .
H13A H 0.9528 0.9315 0.2423 0.091 Uiso 1 1 calc R . .
H13B H 0.9948 0.8709 0.2781 0.091 Uiso 1 1 calc R . .
H13C H 0.9510 0.9193 0.3136 0.091 Uiso 1 1 calc R . .
C133 C 0.9161(7) 0.8143(6) 0.2398(6) 0.051(4) Uani 1 1 d U . .
H13D H 0.9164 0.8355 0.1979 0.076 Uiso 1 1 calc R . .
H13E H 0.8842 0.7868 0.2471 0.076 Uiso 1 1 calc R . .
H13F H 0.9582 0.7898 0.2484 0.076 Uiso 1 1 calc R . .
C134 C 1.0033(12) 1.2342(12) 0.2852(10) 0.148(10) Uani 1 1 d U . .
H13G H 0.9974 1.1924 0.2809 0.177 Uiso 1 1 calc R . .
H13H H 1.0451 1.2416 0.2655 0.177 Uiso 1 1 calc R . .
C135 C 0.9463(8) 1.2866(8) 0.2503(8) 0.080(6) Uani 1 1 d U . .
H13I H 0.9412 1.2748 0.2118 0.096 Uiso 1 1 calc R . .
H13J H 0.9616 1.3270 0.2408 0.096 Uiso 1 1 calc R . .
C136 C 0.5530(6) 1.3194(8) 0.1841(7) 0.079(6) Uani 1 1 d DU . .
H13X H 0.5140 1.3488 0.1895 0.119 Uiso 1 1 calc R . .
H13Y H 0.5428 1.2774 0.1900 0.119 Uiso 1 1 calc R . .
H13Z H 0.5720 1.3306 0.1437 0.119 Uiso 1 1 calc R . .
C137 C 0.6001(6) 1.3214(10) 0.2297(7) 0.120(8) Uani 1 1 d DU . .
H13K H 0.5796 1.3491 0.2571 0.144 Uiso 1 1 calc R . .
H13L H 0.6120 1.2793 0.2538 0.144 Uiso 1 1 calc R . .
C138 C 0.6580(6) 1.3437(9) 0.2000(6) 0.102(7) Uani 1 1 d DU . .
H13M H 0.6464 1.3871 0.1789 0.122 Uiso 1 1 calc R . .
H13N H 0.6760 1.3183 0.1698 0.122 Uiso 1 1 calc R . .
C139 C 0.8251(7) 1.2498(6) 0.2636(6) 0.035(4) Uani 1 1 d U . .
C140 C 0.7642(7) 1.2648(6) 0.2495(6) 0.042(4) Uani 1 1 d U . .
C141 C 0.7945(7) 1.1487(7) 0.2424(6) 0.042(4) Uani 1 1 d U . .
C142 C 0.7931(7) 1.0903(6) 0.2359(6) 0.036(4) Uani 1 1 d U . .
C143 C 0.8203(6) 0.9707(6) 0.2515(6) 0.032(3) Uani 1 1 d U . .
C144 C 0.8346(6) 0.9096(6) 0.2641(6) 0.033(3) Uani 1 1 d U . .
C145 C 0.7327(7) 0.9321(6) 0.2442(6) 0.036(4) Uani 1 1 d U . .
C146 C 0.7541(7) 0.9866(6) 0.2392(6) 0.036(4) Uani 1 1 d U . .
C150 C 0.4962(8) 0.5159(8) 0.1716(8) 0.081(6) Uani 1 1 d U . .
H15A H 0.5091 0.4985 0.1355 0.122 Uiso 1 1 calc R . .
H15B H 0.4511 0.5345 0.1708 0.122 Uiso 1 1 calc R . .
H15C H 0.5029 0.4829 0.2069 0.122 Uiso 1 1 calc R . .
C151 C 0.5358(8) 0.5652(8) 0.1741(8) 0.066(5) Uani 1 1 d U . .
H15D H 0.5363 0.5932 0.1346 0.079 Uiso 1 1 calc R . .
H15E H 0.5151 0.5901 0.2038 0.079 Uiso 1 1 calc R . .
C152 C 0.6019(9) 0.5401(8) 0.1898(7) 0.074(6) Uani 1 1 d U . .
H15F H 0.6254 0.5751 0.1859 0.088 Uiso 1 1 calc R . .
H15G H 0.6221 0.5144 0.1604 0.088 Uiso 1 1 calc R . .
C153 C 0.3581(9) 0.5398(9) 0.4167(8) 0.094(7) Uani 1 1 d U . .
H15X H 0.3425 0.5020 0.4375 0.141 Uiso 1 1 calc R . .
H15Y H 0.3287 0.5623 0.3862 0.141 Uiso 1 1 calc R . .
H15Z H 0.3608 0.5661 0.4455 0.141 Uiso 1 1 calc R . .
C154 C 0.4260(8) 0.5220(8) 0.3860(8) 0.071(5) Uani 1 1 d U . .
H15H H 0.4249 0.4899 0.3621 0.085 Uiso 1 1 calc R . .
H15I H 0.4383 0.5589 0.3587 0.085 Uiso 1 1 calc R . .
C155 C 0.4741(7) 0.4979(7) 0.4319(7) 0.058(5) Uani 1 1 d U . .
H15J H 0.4589 0.4634 0.4608 0.070 Uiso 1 1 calc R . .
H15K H 0.4758 0.5312 0.4540 0.070 Uiso 1 1 calc R . .
C156 C 0.5972(8) 0.5490(7) 0.3106(7) 0.050(4) Uani 1 1 d U . .
C157 C 0.5777(7) 0.5394(7) 0.3672(7) 0.049(4) Uani 1 1 d U . .
C17 C 0.4689(10) 0.9601(9) 0.1277(8) 0.109(8) Uani 1 1 d U . .
H17A H 0.4845 0.9982 0.1295 0.163 Uiso 1 1 calc R . .
H17B H 0.5044 0.9253 0.1314 0.163 Uiso 1 1 calc R . .
H17C H 0.4368 0.9520 0.1603 0.163 Uiso 1 1 calc R . .
C159 C 0.5970(7) 0.7134(6) 0.3449(6) 0.038(4) Uani 1 1 d U . .
C160 C 0.6256(7) 0.8249(6) 0.3146(6) 0.040(4) Uani 1 1 d U . .
C161 C 0.6421(6) 0.8815(6) 0.2982(5) 0.031(3) Uani 1 1 d U . .
C162 C 0.6171(6) 0.8658(6) 0.3978(6) 0.032(3) Uani 1 1 d U . .
C163 C 0.6051(6) 0.8161(6) 0.3773(6) 0.032(3) Uani 1 1 d U . .
C164 C 0.6661(7) 0.9180(6) 0.2388(6) 0.040(4) Uani 1 1 d U . .
C165 C 0.6703(7) 0.8769(6) 0.1910(5) 0.038(4) Uani 1 1 d U . .
H16A H 0.6959 0.8364 0.2053 0.057 Uiso 1 1 calc R . .
H16B H 0.6903 0.8969 0.1538 0.057 Uiso 1 1 calc R . .
H16C H 0.6274 0.8714 0.1839 0.057 Uiso 1 1 calc R . .
C166 C 0.6179(7) 0.9779(6) 0.2206(6) 0.043(4) Uani 1 1 d U . .
H16D H 0.6164 1.0048 0.2498 0.064 Uiso 1 1 calc R . .
H16E H 0.5756 0.9673 0.2194 0.064 Uiso 1 1 calc R . .
H16F H 0.6309 0.9997 0.1810 0.064 Uiso 1 1 calc R . .
C167 C 0.4853(8) 0.3268(7) 0.3706(7) 0.061(5) Uani 1 1 d U . .
H167 H 0.5277 0.3405 0.3673 0.074 Uiso 1 1 calc R . .
C168 C 0.2674(9) 0.1892(8) 0.2922(8) 0.082(6) Uani 1 1 d U . .
H168 H 0.2940 0.1875 0.2541 0.098 Uiso 1 1 calc R . .
C169 C 0.8405(8) 0.5078(7) 0.2194(7) 0.062(5) Uani 1 1 d U . .
H169 H 0.8274 0.4848 0.2595 0.074 Uiso 1 1 calc R . .
C171 C 0.3492(6) 0.9233(6) 0.2912(6) 0.035(4) Uani 1 1 d U . .
H17X H 0.3446 0.8891 0.3255 0.042 Uiso 1 1 calc R . .
H17Y H 0.3614 0.9053 0.2549 0.042 Uiso 1 1 calc R . .
N1 N 0.2817(7) 1.4338(7) -0.0235(7) 0.059(4) Uani 1 1 d U . .
N2 N 0.1649(7) 1.4054(7) 0.1725(7) 0.064(4) Uani 1 1 d U . .
N3 N 0.3561(6) 0.8151(6) 0.1354(6) 0.053(4) Uani 1 1 d U . .
N4 N 0.1508(6) 0.8080(6) 0.0608(5) 0.055(4) Uani 1 1 d U . .
N5 N 0.2693(5) 0.6293(5) -0.0225(4) 0.034(3) Uani 1 1 d U . .
H5A H 0.2645 0.5902 -0.0133 0.041 Uiso 1 1 calc R . .
N6 N 0.1113(5) 0.6553(5) 0.0436(4) 0.033(3) Uani 1 1 d U . .
H6 H 0.1187 0.6920 0.0465 0.039 Uiso 1 1 calc R . .
N7 N 0.1747(5) 0.5967(5) 0.1832(5) 0.040(3) Uani 1 1 d U . .
H7 H 0.1759 0.5614 0.1712 0.048 Uiso 1 1 calc R . .
N8 N 0.3265(5) 0.5882(4) 0.1145(4) 0.034(3) Uani 1 1 d U . .
H8 H 0.3154 0.6283 0.1131 0.041 Uiso 1 1 calc R . .
N9 N 0.7302(7) 1.6232(6) 0.5523(6) 0.069(4) Uani 1 1 d U . .
N10 N 0.7667(7) 1.7281(6) 0.3470(7) 0.079(5) Uani 1 1 d U . .
N11 N 0.6639(6) 1.0666(6) 0.3694(5) 0.057(4) Uani 1 1 d U . .
N12 N 0.8745(6) 1.0979(6) 0.4172(6) 0.065(4) Uani 1 1 d U . .
N13 N 0.7259(5) 0.8633(5) 0.4727(5) 0.037(3) Uani 1 1 d U . .
H13N H 0.7316 0.8287 0.4587 0.044 Uiso 1 1 calc R . .
N14 N 0.8635(5) 0.8615(5) 0.3912(5) 0.041(3) Uani 1 1 d U . .
H14 H 0.8506 0.9018 0.3858 0.050 Uiso 1 1 calc R . .
C1A C 0.6094(7) 0.8857(6) 0.4580(6) 0.040(4) Uani 1 1 d U . .
N15 N 0.7810(5) 0.8851(5) 0.2606(5) 0.033(3) Uani 1 1 d U . .
H15N H 0.7784 0.8454 0.2678 0.040 Uiso 1 1 calc R . .
N16 N 0.6381(5) 0.9062(5) 0.3500(4) 0.029(3) Uani 1 1 d U . .
H16 H 0.6477 0.9425 0.3517 0.035 Uiso 1 1 calc R . .
O1 O 0.3121(6) 1.4111(5) -0.0643(5) 0.075(4) Uani 1 1 d U . .
O2 O 0.2687(6) 1.4922(5) -0.0239(5) 0.076(4) Uani 1 1 d U . .
O3 O 0.1663(6) 1.4597(5) 0.1749(5) 0.069(4) Uani 1 1 d U . .
O4 O 0.1323(6) 1.3730(5) 0.2080(5) 0.075(4) Uani 1 1 d U . .
O5 O 0.2984(5) 1.2002(4) 0.0451(4) 0.056(3) Uani 1 1 d U . .
O6 O 0.2489(5) 1.1900(4) 0.1368(4) 0.046(3) Uani 1 1 d U . .
O7 O 0.2315(4) 1.0366(4) 0.1167(4) 0.043(3) Uani 1 1 d U . .
O8 O 0.1301(5) 1.0288(4) 0.0964(4) 0.053(3) Uani 1 1 d U . .
O9 O 0.3907(5) 0.8458(5) 0.1552(5) 0.059(3) Uani 1 1 d U . .
O10 O 0.3742(6) 0.7621(5) 0.1285(5) 0.067(3) Uani 1 1 d U . .
O11 O 0.1735 0.7504 0.0657 0.057 Uani 1 1 d U . .
O12 O 0.0998 0.8336 0.0460 0.051 Uani 1 1 d U . .
O13 O 0.7317 1.5733 0.5879 0.091 Uani 1 1 d U . .
O14 O 0.7264 1.6743 0.5671 0.086 Uani 1 1 d U . .
O15 O 0.7579 1.7783 0.3664 0.077 Uani 1 1 d U . .
O16 O 0.7804 1.7260 0.2954 0.082 Uani 1 1 d U . .
O17 O 0.7648 1.5010 0.3368 0.077 Uani 1 1 d U . .
O18 O 0.7544 1.4550 0.4359 0.060 Uani 1 1 d U . .
O19 O 0.7361 1.3046 0.4093 0.052 Uani 1 1 d U . .
O20 O 0.6345 1.2959 0.3956 0.051 Uani 1 1 d U . .
O21 O 0.6084 1.0884 0.3617 0.072 Uani 1 1 d U . .
O22 O 0.6938 1.0135 0.3665 0.073 Uani 1 1 d U . .
O23 O 0.8933 1.0429 0.4136 0.082 Uani 1 1 d U . .
O24 O 0.9077 1.1318 0.4303 0.087 Uani 1 1 d U . .
S1 S 0.3648 1.0479 -0.0230 0.064 Uani 1 1 d U . .
S2 S 0.2138 1.0835 -0.0472 0.052 Uani 1 1 d U . .
S3 S 0.3587 0.9170 -0.0385 0.044 Uani 1 1 d U . .
S4 S 0.2239 0.9518 -0.0701 0.045 Uani 1 1 d U . .
S5 S 0.3558 0.7734 -0.0405 0.039 Uani 1 1 d U . .
S6 S 0.2210 0.8105 -0.0789 0.037 Uani 1 1 d U . .
S7 S 0.1344 0.2320 -0.0236 0.056 Uani 1 1 d U . .
S8 S 0.0697 0.2218 0.1202 0.048 Uani 1 1 d U . .
S9 S 0.0916 0.3712 -0.0340 0.042 Uani 1 1 d U . .
S10 S 0.0342 0.3582 0.0887 0.040 Uani 1 1 d U . .
S11 S 0.1025 0.5148 -0.0327 0.035 Uani 1 1 d U . .
S12 S 0.0416 0.5009 0.0912 0.039 Uani 1 1 d U . .
S13 S 0.1230 1.0325 0.2504 0.043 Uani 1 1 d U . .
S14 S 0.2738 0.9778 0.2818 0.044 Uani 1 1 d U . .
S15 S 0.1153 0.9016 0.2375 0.038 Uani 1 1 d U . .
S16 S 0.2481 0.8516 0.2710 0.039 Uani 1 1 d U . .
S17 S 0.1043 0.7644 0.2108 0.040 Uani 1 1 d U . .
S18 S 0.2381 0.7186 0.2508 0.041 Uani 1 1 d U . .
S19 S 0.4111 0.1230 0.1868 0.054 Uani 1 1 d U . .
S20 S 0.4751 0.1560 0.0489 0.070 Uani 1 1 d DU . .
S21 S 0.3871 0.2604 0.1838 0.045 Uani 1 1 d U . .
S22 S 0.4394 0.2909 0.0599 0.049 Uani 1 1 d U . .
S23 S 0.3469 0.4095 0.1842 0.043 Uani 1 1 d U . .
S24 S 0.4058 0.4345 0.0592 0.042 Uani 1 1 d U . .
S25 S 0.6089 1.2968 0.5417 0.047 Uani 1 1 d U . .
S26 S 0.7621 1.2667 0.5733 0.051 Uani 1 1 d U . .
S27 S 0.6221 1.1604 0.5415 0.038 Uani 1 1 d U . .
S28 S 0.7592 1.1320 0.5675 0.036 Uani 1 1 d U . .
S29 S 0.6325 1.0185 0.5197 0.037 Uani 1 1 d U . .
S30 S 0.7706 0.9945 0.5450 0.037 Uani 1 1 d U . .
S31 S 0.9115 0.4023 0.5118 0.071 Uani 1 1 d U . .
S32 S 0.9327 0.4199 0.3613 0.063 Uani 1 1 d U . .
S33 S 0.9124 0.5392 0.4931 0.049 Uani 1 1 d U . .
S34 S 0.9378 0.5530 0.3627 0.053 Uani 1 1 d U . .
S35 S 0.9058 0.6894 0.4804 0.046 Uani 1 1 d U . .
S36 S 0.9385 0.6981 0.3499 0.050 Uani 1 1 d U . .
S37 S 0.8666 1.2985 0.2892 0.061 Uani 1 1 d U . .
S38 S 0.7184 1.3400 0.2524 0.051 Uani 1 1 d DU . .
S39 S 0.8629 1.1722 0.2600 0.047 Uani 1 1 d U . .
S40 S 0.7265 1.2075 0.2325 0.044 Uani 1 1 d U . .
S41 S 0.8615 1.0326 0.2462 0.045 Uani 1 1 d U . .
S42 S 0.7229 1.0669 0.2206 0.043 Uani 1 1 d U . .
S43 S 0.6109 0.4927 0.2656 0.061 Uani 1 1 d U . .
S44 S 0.5538 0.4706 0.4054 0.062 Uani 1 1 d U . .
S45 S 0.6224 0.6224 0.2798 0.045 Uani 1 1 d U . .
S46 S 0.5781 0.5999 0.4073 0.046 Uani 1 1 d U . .
S47 S 0.6134 0.7669 0.2784 0.047 Uani 1 1 d U . .
S48 S 0.5811 0.7460 0.4104 0.046 Uani 1 1 d U . .
Cl1 Cl 0.4407 0.3724 0.3132 0.094 Uani 1 1 d U . .
Cl2 Cl 0.4982 0.2478 0.3625 0.089 Uani 1 1 d U . .
Cl3 Cl 0.4496 0.3341 0.4411 0.089 Uani 1 1 d U . .
Cl4 Cl 0.1844 0.2086 0.2755 0.225 Uani 1 1 d U . .
Cl5 Cl 0.2781 0.1218 0.3343 0.162 Uani 1 1 d U . .
Cl6 Cl 0.2811 0.2502 0.3209 0.214 Uani 1 1 d U . .
Cl7 Cl 0.8553 0.5811 0.2276 0.088 Uani 1 1 d U . .
Cl8 Cl 0.9137 0.4652 0.1929 0.081 Uani 1 1 d U . .
Cl9 Cl 0.7806 0.5159 0.1728 0.102 Uani 1 1 d U . .
C2B C 1.0042 1.2352 0.3447 0.050 Uiso 1 1 d . . .
H2B1 H 1.0232 1.2706 0.3495 0.075 Uiso 1 1 calc R . .
H2B2 H 1.0295 1.1967 0.3647 0.075 Uiso 1 1 calc R . .
H2B3 H 0.9606 1.2390 0.3625 0.075 Uiso 1 1 calc R . .


_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
C1 C2 1.348(19) . ?
C1 C6 1.364(19) . ?
C2 C3 1.397(18) . ?
C2 N1 1.514(15) . ?
C3 C4 1.401(17) . ?
C4 C5 1.382(17) . ?
C4 C7 1.506(18) . ?
C5 C6 1.409(17) . ?
C6 N2 1.482(15) . ?
C7 O5 1.166(14) . ?
C7 O6 1.377(15) . ?
C8 O6 1.459(13) . ?
C8 C9 1.500(17) . ?
C9 O7 1.482(12) . ?
C10 O8 1.193(15) . ?
C10 O7 1.359(14) . ?
C10 C14 1.526(18) . ?
C11 C16 1.344(17) . ?
C11 C12 1.347(17) . ?
C12 C13 1.425(17) . ?
C12 N3 1.463(14) . ?
C13 C14 1.360(17) . ?
C14 C15 1.448(17) . ?
C14B C159 1.350(13) . ?
C14B S46 1.738(14) . ?
C14B S45 1.757(14) . ?
C14C C1A 1.588(14) . ?
C15 C16 1.395(16) . ?
C16 N4 1.497(12) . ?
C18 C19 1.53(2) . ?
C18 C17 1.551(18) . ?
C19 S1 1.747(15) . ?
C20 C21 1.54(2) . ?
C21 C22 1.51(2) . ?
C22 S2 1.815(15) . ?
C23 C24 1.362(17) . ?
C23 S1 1.746(14) . ?
C23 S3 1.803(13) . ?
C24 S2 1.734(12) . ?
C24 S4 1.763(12) . ?
C25 C26 1.372(17) . ?
C25 S3 1.753(14) . ?
C25 S4 1.755(14) . ?
C26 S6 1.746(14) . ?
C26 S5 1.781(14) . ?
C27 C28 1.377(17) . ?
C27 C30 1.432(19) . ?
C27 S5 1.797(13) . ?
C28 N5 1.355(13) . ?
C28 C81 1.510(13) . ?
C29 N5 1.414(13) . ?
C29 C30 1.418(17) . ?
C29 C31 1.500(18) . ?
C30 S6 1.735(14) . ?
C31 C32 1.517(17) . ?
C31 C45 1.526(17) . ?
C31 C33 1.556(17) . ?
C34 C35 1.50(2) . ?
C35 C36 1.444(19) . ?
C36 S7 1.820(14) . ?
C37 C38 1.513(18) . ?
C38 C39 1.549(17) . ?
C39 S8 1.805(13) . ?
C40 C41 1.343(17) . ?
C40 S7 1.740(13) . ?
C40 S9 1.793(13) . ?
C41 S10 1.757(13) . ?
C41 S8 1.771(12) . ?
C42 C43 1.338(16) . ?
C42 S10 1.728(13) . ?
C42 S9 1.774(13) . ?
C43 S12 1.780(13) . ?
C43 S11 1.781(13) . ?
C44 C47 1.385(18) . ?
C44 C45 1.405(17) . ?
C44 S11 1.763(12) . ?
C45 N6 1.368(13) . ?
C46 C47 1.344(17) . ?
C46 N6 1.370(14) . ?
C46 C48 1.508(18) . ?
C47 S12 1.784(13) . ?
C48 C61 1.494(14) . ?
C48 C49 1.503(17) . ?
C48 C50 1.563(18) . ?
C51 C52 1.538(19) . ?
C52 C53 1.478(19) . ?
C53 S13 1.832(14) . ?
C54 C55 1.555(19) . ?
C55 C171 1.482(13) . ?
C56 C57 1.377(18) . ?
C56 S15 1.753(13) . ?
C56 S13 1.794(14) . ?
C57 S14 1.719(12) . ?
C57 S16 1.764(12) . ?
C58 C59 1.346(16) . ?
C58 S16 1.762(13) . ?
C58 S15 1.780(13) . ?
C59 S18 1.755(12) . ?
C59 S17 1.772(12) . ?
C60 C61 1.391(17) . ?
C60 C63 1.413(18) . ?
C60 S17 1.748(13) . ?
C61 N7 1.402(14) . ?
C62 N7 1.365(12) . ?
C62 C63 1.376(17) . ?
C62 C64 1.487(18) . ?
C63 S18 1.769(12) . ?
C64 C78 1.513(18) . ?
C64 C66 1.526(18) . ?
C64 C65 1.571(17) . ?
C64A C1A 1.569(14) . ?
C67 C68 1.64(2) . ?
C68 C69 1.54(2) . ?
C69 S19 1.805(17) . ?
C70 C71 1.521(9) . ?
C71 C72 1.474(10) . ?
C72 S20 1.819(9) . ?
C73 C74 1.340(17) . ?
C73 S19 1.746(13) . ?
C73 S21 1.798(13) . ?
C74 S20 1.736(12) . ?
C74 S22 1.756(13) . ?
C75 C76 1.362(17) . ?
C75 S22 1.738(14) . ?
C75 S21 1.761(14) . ?
C76 S24 1.747(14) . ?
C76 S23 1.776(13) . ?
C77 C78 1.370(16) . ?
C77 C80 1.436(18) . ?
C77 S23 1.763(13) . ?
C78 N8 1.383(12) . ?
C79 C80 1.367(17) . ?
C79 N8 1.401(13) . ?
C79 C81 1.521(17) . ?
C80 S24 1.756(14) . ?
C81 C82 1.500(18) . ?
C81 C83 1.553(17) . ?
C84 C89 1.354(19) . ?
C84 C85 1.375(19) . ?
C85 C86 1.406(19) . ?
C85 N10 1.507(15) . ?
C86 C87 1.364(19) . ?
C87 C88 1.40(2) . ?
C87 C90 1.490(18) . ?
C88 C89 1.37(2) . ?
C89 N9 1.440(16) . ?
C90 O17 1.199(14) . ?
C90 O18 1.368(15) . ?
C91 O18 1.444(14) . ?
C91 C92 1.493(19) . ?
C92 O19 1.543(14) . ?
C93 O20 1.158(15) . ?
C93 O19 1.401(14) . ?
C93 C97 1.494(19) . ?
C94 C95 1.340(19) . ?
C94 C99 1.357(18) . ?
C95 C96 1.414(19) . ?
C95 N11 1.527(14) . ?
C96 C97 1.460(19) . ?
C97 C98 1.380(19) . ?
C98 C99 1.356(18) . ?
C99 N12 1.507(14) . ?
C100 C101 1.50(3) . ?
C101 C102 1.24(3) . ?
C102 S25 1.73(2) . ?
C103 C104 1.52(2) . ?
C104 C105 1.45(2) . ?
C105 S26 1.874(17) . ?
C106 C107 1.265(17) . ?
C106 S27 1.808(13) . ?
C106 S25 1.820(14) . ?
C107 S26 1.745(12) . ?
C107 S28 1.788(12) . ?
C108 C109 1.331(16) . ?
C108 S27 1.773(13) . ?
C108 S28 1.775(13) . ?
C109 S30 1.751(12) . ?
C109 S29 1.782(12) . ?
C110 C111 1.375(16) . ?
C110 C113 1.427(17) . ?
C110 S29 1.764(12) . ?
C111 N13 1.391(14) . ?
C111 C1A 1.488(14) . ?
C112 C113 1.378(16) . ?
C112 N13 1.399(12) . ?
C112 C114 1.546(17) . ?
C113 S30 1.745(12) . ?
C114 C128 1.513(13) . ?
C114 C115 1.516(17) . ?
C114 C116 1.524(16) . ?
C117 C118 1.46(3) . ?
C118 C119 1.51(2) . ?
C119 S31 1.81(2) . ?
C120 C121 1.48(3) . ?
C121 C122 1.34(3) . ?
C122 S32 1.85(2) . ?
C123 C124 1.327(18) . ?
C123 S31 1.758(14) . ?
C123 S33 1.762(13) . ?
C124 S32 1.766(14) . ?
C124 S34 1.774(15) . ?
C125 C126 1.372(17) . ?
C125 S33 1.752(14) . ?
C125 S34 1.755(13) . ?
C126 S36 1.754(12) . ?
C126 S35 1.757(12) . ?
C127 C128 1.353(17) . ?
C127 C130 1.420(17) . ?
C127 S35 1.771(12) . ?
C128 N14 1.367(16) . ?
C129 C130 1.389(17) . ?
C129 N14 1.412(15) . ?
C129 C131 1.537(18) . ?
C130 S36 1.752(13) . ?
C131 C132 1.528(19) . ?
C131 C133 1.588(18) . ?
C131 C144 1.591(19) . ?
C134 C2B 1.37(2) . ?
C134 C135 1.67(3) . ?
C135 S37 1.852(17) . ?
C136 C137 1.529(9) . ?
C137 C138 1.475(9) . ?
C138 S38 1.822(9) . ?
C139 C140 1.338(18) . ?
C139 S37 1.737(13) . ?
C139 S39 1.791(13) . ?
C140 S40 1.754(14) . ?
C140 S38 1.797(14) . ?
C141 C142 1.349(17) . ?
C141 S39 1.746(14) . ?
C141 S40 1.774(15) . ?
C142 S42 1.762(13) . ?
C142 S41 1.767(14) . ?
C143 C144 1.323(17) . ?
C143 C146 1.436(18) . ?
C143 S41 1.750(13) . ?
C144 N15 1.372(15) . ?
C145 N15 1.354(15) . ?
C145 C146 1.356(17) . ?
C145 C164 1.533(19) . ?
C146 S42 1.777(13) . ?
C150 C151 1.52(2) . ?
C151 C152 1.47(2) . ?
C152 S43 1.849(16) . ?
C153 C154 1.58(2) . ?
C154 C155 1.49(2) . ?
C155 S44 1.797(16) . ?
C156 C157 1.314(19) . ?
C156 S43 1.750(14) . ?
C156 S45 1.805(15) . ?
C157 S44 1.746(15) . ?
C157 S46 1.783(15) . ?
C159 S48 1.777(13) . ?
C159 S47 1.785(13) . ?
C160 C161 1.346(17) . ?
C160 C163 1.447(17) . ?
C160 S47 1.740(13) . ?
C161 N16 1.396(15) . ?
C161 C164 1.536(18) . ?
C162 C163 1.362(16) . ?
C162 N16 1.367(15) . ?
C162 C1A 1.518(18) . ?
C163 S48 1.742(13) . ?
C164 C166 1.545(18) . ?
C164 C165 1.551(17) . ?
C167 Cl1 1.737(15) . ?
C167 Cl3 1.748(15) . ?
C167 Cl2 1.782(16) . ?
C168 Cl5 1.606(17) . ?
C168 Cl6 1.709(18) . ?
C168 Cl4 1.807(19) . ?
C169 Cl9 1.703(15) . ?
C169 Cl7 1.773(15) . ?
C169 Cl8 1.801(16) . ?
C171 S14 1.839(13) . ?
N1 O1 1.231(16) . ?
N1 O2 1.282(16) . ?
N2 O4 1.228(16) . ?
N2 O3 1.232(15) . ?
N3 O10 1.216(14) . ?
N3 O9 1.264(15) . ?
N4 O12 1.180(13) . ?
N4 O11 1.279(12) . ?
N9 O13 1.238(14) . ?
N9 O14 1.244(13) . ?
N10 O16 1.199(15) . ?
N10 O15 1.267(14) . ?
N11 O21 1.213(13) . ?
N11 O22 1.254(13) . ?
N12 O24 1.224(13) . ?
N12 O23 1.239(13) . ?

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
C2 C1 C6 114.4(15) . . ?
C1 C2 C3 127.4(15) . . ?
C1 C2 N1 119.3(13) . . ?
C3 C2 N1 113.1(13) . . ?
C2 C3 C4 115.0(13) . . ?
C5 C4 C3 121.2(12) . . ?
C5 C4 C7 122.9(12) . . ?
C3 C4 C7 115.8(13) . . ?
C4 C5 C6 117.7(13) . . ?
C1 C6 C5 124.1(15) . . ?
C1 C6 N2 118.5(13) . . ?
C5 C6 N2 117.5(13) . . ?
O5 C7 O6 124.3(11) . . ?
O5 C7 C4 125.8(13) . . ?
O6 C7 C4 109.9(11) . . ?
O6 C8 C9 107.7(10) . . ?
O7 C9 C8 103.4(9) . . ?
O8 C10 O7 128.8(12) . . ?
O8 C10 C14 123.1(12) . . ?
O7 C10 C14 108.0(11) . . ?
C16 C11 C12 121.4(13) . . ?
C11 C12 C13 118.4(13) . . ?
C11 C12 N3 120.0(12) . . ?
C13 C12 N3 121.5(11) . . ?
C14 C13 C12 121.9(13) . . ?
C13 C14 C15 118.3(12) . . ?
C13 C14 C10 127.1(13) . . ?
C15 C14 C10 114.6(12) . . ?
C159 C14B S46 123.5(9) . . ?
C159 C14B S45 120.8(9) . . ?
S46 C14B S45 115.7(7) . . ?
C16 C15 C14 117.0(12) . . ?
C11 C16 C15 122.8(12) . . ?
C11 C16 N4 120.5(11) . . ?
C15 C16 N4 116.7(11) . . ?
C19 C18 C17 116.4(12) . . ?
C18 C19 S1 119.8(12) . . ?
C22 C21 C20 111.5(14) . . ?
C21 C22 S2 115.0(11) . . ?
C24 C23 S1 123.7(10) . . ?
C24 C23 S3 117.8(10) . . ?
S1 C23 S3 118.0(8) . . ?
C23 C24 S2 122.1(10) . . ?
C23 C24 S4 115.6(10) . . ?
S2 C24 S4 122.2(8) . . ?
C26 C25 S3 122.1(11) . . ?
C26 C25 S4 122.4(11) . . ?
S3 C25 S4 115.5(7) . . ?
C25 C26 S6 121.0(11) . . ?
C25 C26 S5 121.3(11) . . ?
S6 C26 S5 117.5(8) . . ?
C28 C27 C30 112.4(12) . . ?
C28 C27 S5 133.6(12) . . ?
C30 C27 S5 113.8(10) . . ?
N5 C28 C27 103.5(11) . . ?
N5 C28 C81 119.7(9) . . ?
C27 C28 C81 136.7(12) . . ?
N5 C29 C30 104.6(10) . . ?
N5 C29 C31 123.1(10) . . ?
C30 C29 C31 132.4(12) . . ?
C29 C30 C27 105.0(12) . . ?
C29 C30 S6 135.3(11) . . ?
C27 C30 S6 119.6(10) . . ?
C29 C31 C32 107.8(11) . . ?
C29 C31 C45 108.7(11) . . ?
C32 C31 C45 109.9(11) . . ?
C29 C31 C33 110.5(11) . . ?
C32 C31 C33 111.0(11) . . ?
C45 C31 C33 108.9(11) . . ?
C36 C35 C34 112.6(14) . . ?
C35 C36 S7 117.3(11) . . ?
C37 C38 C39 111.2(12) . . ?
C38 C39 S8 108.8(9) . . ?
C41 C40 S7 125.2(10) . . ?
C41 C40 S9 115.2(10) . . ?
S7 C40 S9 119.1(8) . . ?
C40 C41 S10 118.3(10) . . ?
C40 C41 S8 127.7(10) . . ?
S10 C41 S8 113.9(8) . . ?
C43 C42 S10 123.5(11) . . ?
C43 C42 S9 122.2(11) . . ?
S10 C42 S9 114.3(7) . . ?
C42 C43 S12 121.9(11) . . ?
C42 C43 S11 123.4(10) . . ?
S12 C43 S11 114.4(7) . . ?
C47 C44 C45 107.5(11) . . ?
C47 C44 S11 119.5(10) . . ?
C45 C44 S11 132.8(11) . . ?
N6 C45 C44 103.7(10) . . ?
N6 C45 C31 121.4(11) . . ?
C44 C45 C31 134.8(12) . . ?
C47 C46 N6 104.5(11) . . ?
C47 C46 C48 134.1(13) . . ?
N6 C46 C48 121.3(10) . . ?
C46 C47 C44 110.9(12) . . ?
C46 C47 S12 134.3(12) . . ?
C44 C47 S12 114.4(10) . . ?
C61 C48 C49 110.8(10) . . ?
C61 C48 C46 109.3(10) . . ?
C49 C48 C46 111.6(11) . . ?
C61 C48 C50 108.9(10) . . ?
C49 C48 C50 108.5(12) . . ?
C46 C48 C50 107.8(12) . . ?
C53 C52 C51 115.7(14) . . ?
C52 C53 S13 115.3(11) . . ?
C171 C55 C54 112.8(11) . . ?
C57 C56 S15 118.6(10) . . ?
C57 C56 S13 123.8(10) . . ?
S15 C56 S13 117.6(8) . . ?
C56 C57 S14 123.7(10) . . ?
C56 C57 S16 115.3(10) . . ?
S14 C57 S16 121.0(7) . . ?
C59 C58 S16 120.7(10) . . ?
C59 C58 S15 125.5(10) . . ?
S16 C58 S15 113.9(7) . . ?
C58 C59 S18 120.8(10) . . ?
C58 C59 S17 121.2(10) . . ?
S18 C59 S17 117.9(7) . . ?
C61 C60 C63 107.1(12) . . ?
C61 C60 S17 134.8(12) . . ?
C63 C60 S17 118.1(10) . . ?
C60 C61 N7 103.4(11) . . ?
C60 C61 C48 136.3(12) . . ?
N7 C61 C48 120.3(9) . . ?
N7 C62 C63 102.2(11) . . ?
N7 C62 C64 120.7(10) . . ?
C63 C62 C64 136.7(12) . . ?
C62 C63 C60 111.6(12) . . ?
C62 C63 S18 130.9(11) . . ?
C60 C63 S18 116.3(10) . . ?
C62 C64 C78 112.5(11) . . ?
C62 C64 C66 111.4(13) . . ?
C78 C64 C66 110.5(11) . . ?
C62 C64 C65 109.4(11) . . ?
C78 C64 C65 105.1(12) . . ?
C66 C64 C65 107.7(12) . . ?
C69 C68 C67 109.5(15) . . ?
C68 C69 S19 114.1(13) . . ?
C72 C71 C70 111.2(10) . . ?
C71 C72 S20 114.0(9) . . ?
C74 C73 S19 127.3(11) . . ?
C74 C73 S21 116.3(10) . . ?
S19 C73 S21 116.2(8) . . ?
C73 C74 S20 122.0(11) . . ?
C73 C74 S22 117.5(10) . . ?
S20 C74 S22 120.3(8) . . ?
C76 C75 S22 121.0(11) . . ?
C76 C75 S21 124.2(12) . . ?
S22 C75 S21 114.7(8) . . ?
C75 C76 S24 120.9(11) . . ?
C75 C76 S23 121.8(11) . . ?
S24 C76 S23 117.2(7) . . ?
C78 C77 C80 108.3(12) . . ?
C78 C77 S23 135.2(11) . . ?
C80 C77 S23 116.4(9) . . ?
C77 C78 N8 105.8(10) . . ?
C77 C78 C64 133.8(12) . . ?
N8 C78 C64 120.3(10) . . ?
C80 C79 N8 105.1(11) . . ?
C80 C79 C81 133.1(13) . . ?
N8 C79 C81 121.8(11) . . ?
C79 C80 C77 108.9(12) . . ?
C79 C80 S24 134.4(12) . . ?
C77 C80 S24 116.7(10) . . ?
C82 C81 C28 111.9(11) . . ?
C82 C81 C79 110.9(11) . . ?
C28 C81 C79 108.7(10) . . ?
C82 C81 C83 111.7(12) . . ?
C28 C81 C83 108.0(10) . . ?
C79 C81 C83 105.5(11) . . ?
C89 C84 C85 116.8(14) . . ?
C84 C85 C86 124.5(15) . . ?
C84 C85 N10 117.4(12) . . ?
C86 C85 N10 118.0(13) . . ?
C87 C86 C85 117.0(15) . . ?
C86 C87 C88 119.0(14) . . ?
C86 C87 C90 118.8(14) . . ?
C88 C87 C90 122.2(14) . . ?
C89 C88 C87 121.7(16) . . ?
C84 C89 C88 121.0(16) . . ?
C84 C89 N9 119.2(13) . . ?
C88 C89 N9 119.8(14) . . ?
O17 C90 O18 127.5(11) . . ?
O17 C90 C87 121.4(13) . . ?
O18 C90 C87 111.0(11) . . ?
O18 C91 C92 109.0(11) . . ?
C91 C92 O19 99.7(11) . . ?
O20 C93 O19 124.8(11) . . ?
O20 C93 C97 131.3(13) . . ?
O19 C93 C97 103.5(11) . . ?
C95 C94 C99 116.8(15) . . ?
C94 C95 C96 125.1(14) . . ?
C94 C95 N11 119.7(12) . . ?
C96 C95 N11 115.1(13) . . ?
C95 C96 C97 115.4(14) . . ?
C98 C97 C96 118.0(14) . . ?
C98 C97 C93 129.6(14) . . ?
C96 C97 C93 112.4(14) . . ?
C99 C98 C97 121.0(14) . . ?
C98 C99 C94 123.7(15) . . ?
C98 C99 N12 118.3(12) . . ?
C94 C99 N12 117.7(13) . . ?
C102 C101 C100 136(3) . . ?
C101 C102 S25 143(2) . . ?
C105 C104 C103 109.5(16) . . ?
C104 C105 S26 113.5(13) . . ?
C107 C106 S27 119.4(11) . . ?
C107 C106 S25 128.4(11) . . ?
S27 C106 S25 112.2(8) . . ?
C106 C107 S26 122.9(11) . . ?
C106 C107 S28 117.4(10) . . ?
S26 C107 S28 119.5(7) . . ?
C109 C108 S27 126.0(11) . . ?
C109 C108 S28 119.6(10) . . ?
S27 C108 S28 114.0(7) . . ?
C108 C109 S30 123.6(10) . . ?
C108 C109 S29 120.3(10) . . ?
S30 C109 S29 116.1(6) . . ?
C111 C110 C113 107.6(12) . . ?
C111 C110 S29 135.7(11) . . ?
C113 C110 S29 116.6(9) . . ?
C110 C111 N13 106.7(11) . . ?
C110 C111 C1A 133.3(12) . . ?
N13 C111 C1A 120.0(9) . . ?
C113 C112 N13 105.4(10) . . ?
C113 C112 C114 133.5(11) . . ?
N13 C112 C114 121.0(9) . . ?
C112 C113 C110 109.3(11) . . ?
C112 C113 S30 133.8(11) . . ?
C110 C113 S30 116.6(10) . . ?
C128 C114 C115 109.8(10) . . ?
C128 C114 C116 110.3(10) . . ?
C115 C114 C116 110.2(11) . . ?
C128 C114 C112 109.2(9) . . ?
C115 C114 C112 107.0(11) . . ?
C116 C114 C112 110.3(10) . . ?
C117 C118 C119 111(2) . . ?
C118 C119 S31 113.5(16) . . ?
C122 C121 C120 120(2) . . ?
C121 C122 S32 111(2) . . ?
C124 C123 S31 124.9(11) . . ?
C124 C123 S33 116.8(11) . . ?
S31 C123 S33 117.2(8) . . ?
C123 C124 S32 126.3(12) . . ?
C123 C124 S34 117.7(11) . . ?
S32 C124 S34 115.9(8) . . ?
C126 C125 S33 124.1(10) . . ?
C126 C125 S34 121.2(10) . . ?
S33 C125 S34 114.5(7) . . ?
C125 C126 S36 121.1(10) . . ?
C125 C126 S35 122.0(10) . . ?
S36 C126 S35 116.4(7) . . ?
C128 C127 C130 109.2(12) . . ?
C128 C127 S35 136.3(11) . . ?
C130 C127 S35 114.5(10) . . ?
C127 C128 N14 107.7(12) . . ?
C127 C128 C114 132.7(11) . . ?
N14 C128 C114 119.3(10) . . ?
C130 C129 N14 106.0(11) . . ?
C130 C129 C131 134.6(13) . . ?
N14 C129 C131 119.2(12) . . ?
C129 C130 C127 107.2(11) . . ?
C129 C130 S36 134.4(11) . . ?
C127 C130 S36 118.2(10) . . ?
C132 C131 C129 110.4(12) . . ?
C132 C131 C133 109.6(13) . . ?
C129 C131 C133 107.0(12) . . ?
C132 C131 C144 111.5(12) . . ?
C129 C131 C144 107.5(12) . . ?
C133 C131 C144 110.7(12) . . ?
C2B C134 C135 113.8(17) . . ?
C134 C135 S37 118.1(14) . . ?
C138 C137 C136 111.2(9) . . ?
C137 C138 S38 112.5(8) . . ?
C140 C139 S37 124.3(10) . . ?
C140 C139 S39 116.2(10) . . ?
S37 C139 S39 119.4(8) . . ?
C139 C140 S40 118.7(11) . . ?
C139 C140 S38 122.2(10) . . ?
S40 C140 S38 118.9(9) . . ?
C142 C141 S39 122.9(12) . . ?
C142 C141 S40 121.8(11) . . ?
S39 C141 S40 115.3(8) . . ?
C141 C142 S42 122.2(11) . . ?
C141 C142 S41 120.8(11) . . ?
S42 C142 S41 116.9(7) . . ?
C144 C143 C146 107.7(12) . . ?
C144 C143 S41 135.8(11) . . ?
C146 C143 S41 116.4(10) . . ?
C143 C144 N15 108.7(12) . . ?
C143 C144 C131 132.1(13) . . ?
N15 C144 C131 119.3(12) . . ?
N15 C145 C146 108.6(13) . . ?
N15 C145 C164 120.0(12) . . ?
C146 C145 C164 131.3(13) . . ?
C145 C146 C143 106.1(12) . . ?
C145 C146 S42 137.3(11) . . ?
C143 C146 S42 116.5(10) . . ?
C152 C151 C150 113.9(15) . . ?
C151 C152 S43 115.2(13) . . ?
C155 C154 C153 110.4(15) . . ?
C154 C155 S44 116.8(12) . . ?
C157 C156 S43 125.0(13) . . ?
C157 C156 S45 117.2(11) . . ?
S43 C156 S45 117.2(9) . . ?
C156 C157 S44 123.8(12) . . ?
C156 C157 S46 117.4(12) . . ?
S44 C157 S46 118.7(9) . . ?
C14B C159 S48 123.3(9) . . ?
C14B C159 S47 122.0(9) . . ?
S48 C159 S47 114.7(7) . . ?
C161 C160 C163 108.3(12) . . ?
C161 C160 S47 136.3(11) . . ?
C163 C160 S47 114.8(10) . . ?
C160 C161 N16 106.7(11) . . ?
C160 C161 C164 133.5(13) . . ?
N16 C161 C164 119.7(11) . . ?
C163 C162 N16 107.8(12) . . ?
C163 C162 C1A 135.0(13) . . ?
N16 C162 C1A 117.1(11) . . ?
C162 C163 C160 106.7(12) . . ?
C162 C163 S48 135.0(11) . . ?
C160 C163 S48 117.9(9) . . ?
C145 C164 C161 110.4(11) . . ?
C145 C164 C166 111.7(12) . . ?
C161 C164 C166 108.9(11) . . ?
C145 C164 C165 108.7(11) . . ?
C161 C164 C165 107.7(11) . . ?
C166 C164 C165 109.3(11) . . ?
Cl1 C167 Cl3 112.4(9) . . ?
Cl1 C167 Cl2 109.8(8) . . ?
Cl3 C167 Cl2 110.2(8) . . ?
Cl5 C168 Cl6 117.5(11) . . ?
Cl5 C168 Cl4 107.9(10) . . ?
Cl6 C168 Cl4 104.2(9) . . ?
Cl9 C169 Cl7 110.9(9) . . ?
Cl9 C169 Cl8 112.2(8) . . ?
Cl7 C169 Cl8 108.2(8) . . ?
C55 C171 S14 108.0(7) . . ?
O1 N1 O2 123.9(14) . . ?
O1 N1 C2 121.4(12) . . ?
O2 N1 C2 114.7(13) . . ?
O4 N2 O3 122.8(16) . . ?
O4 N2 C6 119.8(13) . . ?
O3 N2 C6 117.3(14) . . ?
O10 N3 O9 122.9(14) . . ?
O10 N3 C12 119.7(12) . . ?
O9 N3 C12 117.3(11) . . ?
O12 N4 O11 127.9(10) . . ?
O12 N4 C16 119.2(9) . . ?
O11 N4 C16 112.7(9) . . ?
C28 N5 C29 114.4(7) . . ?
C45 N6 C46 113.4(8) . . ?
C62 N7 C61 115.1(8) . . ?
C78 N8 C79 112.0(7) . . ?
O13 N9 O14 124.4(11) . . ?
O13 N9 C89 117.8(9) . . ?
O14 N9 C89 117.3(10) . . ?
O16 N10 O15 122.3(12) . . ?
O16 N10 C85 120.2(10) . . ?
O15 N10 C85 117.4(11) . . ?
O21 N11 O22 130.2(10) . . ?
O21 N11 C95 118.8(9) . . ?
O22 N11 C95 110.9(9) . . ?
O24 N12 O23 124.3(11) . . ?
O24 N12 C99 118.8(10) . . ?
O23 N12 C99 116.8(10) . . ?
C111 N13 C112 111.0(7) . . ?
C128 N14 C129 109.9(11) . . ?
C111 C1A C162 114.0(10) . . ?
C111 C1A C64A 110.8(8) . . ?
C162 C1A C64A 109.0(10) . . ?
C111 C1A C14C 108.1(8) . . ?
C162 C1A C14C 108.2(10) . . ?
C64A C1A C14C 106.5(8) . . ?
C145 N15 C144 108.8(11) . . ?
C162 N16 C161 110.1(10) . . ?
C7 O6 C8 114.2(8) . . ?
C10 O7 C9 112.3(8) . . ?
C90 O18 C91 114.6(8) . . ?
C93 O19 C92 110.9(8) . . ?
C23 S1 C19 106.1(7) . . ?
C24 S2 C22 103.8(6) . . ?
C25 S3 C23 94.0(6) . . ?
C25 S4 C24 96.3(6) . . ?
C26 S5 C27 92.8(6) . . ?
C30 S6 C26 93.1(6) . . ?
C40 S7 C36 104.2(6) . . ?
C41 S8 C39 102.8(6) . . ?
C42 S9 C40 93.1(6) . . ?
C42 S10 C41 94.1(6) . . ?
C44 S11 C43 93.8(6) . . ?
C43 S12 C47 95.3(6) . . ?
C56 S13 C53 100.4(6) . . ?
C57 S14 C171 102.1(4) . . ?
C56 S15 C58 95.2(6) . . ?
C58 S16 C57 96.6(6) . . ?
C60 S17 C59 93.0(6) . . ?
C59 S18 C63 93.2(5) . . ?
C73 S19 C69 99.3(7) . . ?
C74 S20 C72 105.1(9) . . ?
C75 S21 C73 94.9(6) . . ?
C75 S22 C74 96.3(6) . . ?
C77 S23 C76 94.3(6) . . ?
C76 S24 C80 95.0(6) . . ?
C102 S25 C106 101.0(9) . . ?
C107 S26 C105 103.0(6) . . ?
C108 S27 C106 93.0(6) . . ?
C108 S28 C107 94.5(6) . . ?
C110 S29 C109 93.5(5) . . ?
C113 S30 C109 94.6(6) . . ?
C123 S31 C119 103.6(7) . . ?
C124 S32 C122 98.6(8) . . ?
C125 S33 C123 95.7(6) . . ?
C125 S34 C124 94.9(6) . . ?
C126 S35 C127 93.5(6) . . ?
C130 S36 C126 92.3(6) . . ?
C139 S37 C135 104.2(7) . . ?
C140 S38 C138 100.8(8) . . ?
C141 S39 C139 95.0(7) . . ?
C140 S40 C141 94.6(7) . . ?
C143 S41 C142 94.8(6) . . ?
C142 S42 C146 93.9(6) . . ?
C156 S43 C152 102.4(7) . . ?
C157 S44 C155 101.7(7) . . ?
C14B S45 C156 93.9(5) . . ?
C14B S46 C157 94.9(5) . . ?
C160 S47 C159 95.8(6) . . ?
C163 S48 C159 94.8(6) . . ?

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
N5 H5A O2 0.88 2.24 3.073(15) 158.7 1_545
N6 H6 O11 0.88 2.04 2.849(10) 153.3 .
N7 H7 O3 0.88 2.30 3.143(15) 159.5 1_545
N13 H13N O15 0.88 2.56 3.331(10) 146.4 1_545
N15 H15N O15 0.88 2.49 3.110(10) 127.6 1_545
N15 H15N O16 0.88 2.61 3.483(10) 174.5 1_545
N16 H16 O22 0.88 2.11 2.965(10) 163.9 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.141
_database_code_depnum_ccdc_archive 'CCDC 988770'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H84 N4 S24, C17 H12 N4 O12, 4 C H2 Cl2'
_chemical_formula_sum            'C89 H104 Cl8 N8 O12 S24'
_chemical_formula_weight         2530.84

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.645(6)
_cell_length_b                   18.555(7)
_cell_length_c                   20.012(6)
_cell_angle_alpha                85.987(2)
_cell_angle_beta                 68.623(2)
_cell_angle_gamma                81.231(3)
_cell_volume                     5687(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20868
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2620
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26041
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1734
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         27.50
_reflns_number_total             26041
_reflns_number_gt                11574
_reflns_threshold_expression     >2sigma(I)




_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'

_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?








# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 448 165 ' '
2 0.442 0.434 0.520 11 5 ' '
3 0.558 0.566 0.480 12 4 ' '
_platon_squeeze_details          
;
What appeared to be two molecules of DCM were badly disordered.  These 
molecules could not be adequately modeled.  Their contributions to the 
scattering were removed by the use of the utility Squeeze as 
incorporated into Platon98 (Spek, 1998).
;


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26041
_refine_ls_number_parameters     1229
_refine_ls_number_restraints     850
_refine_ls_R_factor_all          0.2256
_refine_ls_R_factor_gt           0.1385
_refine_ls_wR_factor_ref         0.3599
_refine_ls_wR_factor_gt          0.3197
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.347
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.004

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
C1 C 0.4213(5) 0.0846(5) 1.0076(5) 0.056(2) Uani 1 1 d DU . .
H1A H 0.4469 0.0543 1.0389 0.084 Uiso 1 1 calc R . .
H1B H 0.3914 0.0549 0.9881 0.084 Uiso 1 1 calc R . .
H1C H 0.3795 0.1245 1.0354 0.084 Uiso 1 1 calc R . .
C2 C 0.4922(6) 0.1156(5) 0.9471(5) 0.062(3) Uani 1 1 d DU . .
H2A H 0.5313 0.0754 0.9165 0.075 Uiso 1 1 calc R . .
H2B H 0.4660 0.1486 0.9172 0.075 Uiso 1 1 calc R . .
C3 C 0.5432(5) 0.1563(5) 0.9745(5) 0.057(2) Uani 1 1 d DU . .
H3A H 0.5671 0.1229 1.0056 0.068 Uiso 1 1 calc R . .
H3B H 0.5030 0.1960 1.0051 0.068 Uiso 1 1 calc R . .
C4 C 0.5630(7) 0.0236(6) 0.6384(6) 0.077(3) Uani 1 1 d DU . .
H4A H 0.5205 0.0033 0.6808 0.116 Uiso 1 1 calc R . .
H4B H 0.5986 -0.0159 0.6062 0.116 Uiso 1 1 calc R . .
H4C H 0.5322 0.0578 0.6133 0.116 Uiso 1 1 calc R . .
C5 C 0.6194(6) 0.0623(5) 0.6610(5) 0.066(3) Uani 1 1 d DU . .
H5A H 0.6606 0.0848 0.6185 0.079 Uiso 1 1 calc R . .
H5B H 0.6536 0.0272 0.6834 0.079 Uiso 1 1 calc R . .
C6 C 0.5645(6) 0.1209(5) 0.7143(6) 0.078(3) Uani 1 1 d DU . .
H6A H 0.5218 0.0992 0.7563 0.094 Uiso 1 1 calc R . .
H6B H 0.5324 0.1577 0.6916 0.094 Uiso 1 1 calc R . .
C7 C 0.5765(5) 0.2507(5) 0.8591(5) 0.044(2) Uani 1 1 d U . .
C8 C 0.5737(5) 0.2366(5) 0.7980(5) 0.0413(19) Uani 1 1 d U . .
C9 C 0.4795(6) 0.3644(5) 0.8305(5) 0.050(2) Uani 1 1 d U . .
C10 C 0.4309(6) 0.4281(4) 0.8273(5) 0.042(2) Uani 1 1 d U . .
C11 C 0.3744(6) 0.5454(5) 0.7734(5) 0.047(2) Uani 1 1 d U . .
C12 C 0.3723(6) 0.5622(5) 0.8399(5) 0.043(2) Uani 1 1 d U . .
C13 C 0.3441(6) 0.6377(5) 0.8505(5) 0.052(2) Uani 1 1 d U . .
C14 C 0.3462(5) 0.6084(5) 0.7417(5) 0.050(2) Uani 1 1 d U . .
C15 C 0.3284(6) 0.6212(5) 0.6718(5) 0.051(2) Uani 1 1 d U . .
C16 C 0.2266(6) 0.6315(6) 0.6921(6) 0.070(3) Uani 1 1 d U . .
H16A H 0.1993 0.6684 0.7293 0.105 Uiso 1 1 calc R . .
H16B H 0.2047 0.5851 0.7102 0.105 Uiso 1 1 calc R . .
H16C H 0.2125 0.6473 0.6495 0.105 Uiso 1 1 calc R . .
C17 C 0.3691(7) 0.5571(5) 0.6224(6) 0.070(3) Uani 1 1 d U . .
H17A H 0.3552 0.5662 0.5788 0.104 Uiso 1 1 calc R . .
H17B H 0.3462 0.5129 0.6467 0.104 Uiso 1 1 calc R . .
H17C H 0.4325 0.5506 0.6096 0.104 Uiso 1 1 calc R . .
C18 C 0.3599(6) 0.6909(5) 0.6367(5) 0.054(2) Uani 1 1 d U . .
C19 C 0.3212(6) 0.7571(5) 0.6206(5) 0.052(2) Uani 1 1 d U . .
C20 C 0.3877(6) 0.8025(5) 0.5857(5) 0.052(2) Uani 1 1 d U . .
C21 C 0.4691(6) 0.7613(5) 0.5795(6) 0.051(2) Uani 1 1 d U . .
C22 C 0.2426(5) 0.8808(4) 0.6005(4) 0.0358(18) Uani 1 1 d U . .
C23 C 0.1827(5) 0.9382(5) 0.6085(4) 0.043(2) Uani 1 1 d U . .
C24 C 0.0973(5) 1.0699(5) 0.6177(5) 0.046(2) Uani 1 1 d U . .
C25 C 0.0373(6) 1.0281(5) 0.6503(5) 0.053(2) Uani 1 1 d U . .
C26 C -0.1222(6) 1.0250(5) 0.6335(5) 0.067(3) Uani 1 1 d DU . .
H26A H -0.1021 0.9721 0.6268 0.081 Uiso 1 1 calc R . .
H26B H -0.1864 1.0310 0.6575 0.081 Uiso 1 1 calc R . .
C27 C -0.1021(7) 1.0595(5) 0.5629(4) 0.067(3) Uani 1 1 d DU . .
H27A H -0.1261 1.0340 0.5341 0.080 Uiso 1 1 calc R . .
H27B H -0.0381 1.0544 0.5382 0.080 Uiso 1 1 calc R . .
C28 C -0.1381(8) 1.1381(5) 0.5661(6) 0.085(4) Uani 1 1 d DU . .
H28A H -0.1990 1.1444 0.5987 0.128 Uiso 1 1 calc R . .
H28B H -0.1347 1.1560 0.5181 0.128 Uiso 1 1 calc R . .
H28C H -0.1042 1.1656 0.5837 0.128 Uiso 1 1 calc R . .
C29 C 0.1463(6) 1.1849(5) 0.5239(4) 0.059(3) Uani 1 1 d DU . .
H29A H 0.1450 1.2382 0.5161 0.071 Uiso 1 1 calc R . .
H29B H 0.2071 1.1632 0.5162 0.071 Uiso 1 1 calc R . .
C30 C 0.1159(7) 1.1534(6) 0.4704(4) 0.070(3) Uani 1 1 d DU . .
H30A H 0.1089 1.1015 0.4821 0.084 Uiso 1 1 calc R . .
H30B H 0.0590 1.1804 0.4722 0.084 Uiso 1 1 calc R . .
C31 C 0.1827(8) 1.1606(6) 0.3978(4) 0.087(4) Uani 1 1 d DU . .
H31A H 0.1653 1.1398 0.3623 0.131 Uiso 1 1 calc R . .
H31B H 0.2389 1.1345 0.3969 0.131 Uiso 1 1 calc R . .
H31C H 0.1880 1.2123 0.3863 0.131 Uiso 1 1 calc R . .
C32 C 0.5622(6) 0.7788(6) 0.5499(6) 0.060(3) Uani 1 1 d U . .
C33 C 0.5632(5) 0.8601(5) 0.5280(6) 0.059(3) Uani 1 1 d U . .
H33A H 0.5353 0.8714 0.4923 0.089 Uiso 1 1 calc R . .
H33B H 0.6235 0.8704 0.5074 0.089 Uiso 1 1 calc R . .
H33C H 0.5313 0.8902 0.5704 0.089 Uiso 1 1 calc R . .
C34 C 0.6152(7) 0.7335(6) 0.4804(6) 0.072(3) Uani 1 1 d U . .
H34A H 0.6166 0.6813 0.4924 0.108 Uiso 1 1 calc R . .
H34B H 0.6748 0.7455 0.4605 0.108 Uiso 1 1 calc R . .
H34C H 0.5872 0.7452 0.4448 0.108 Uiso 1 1 calc R . .
C35 C 0.6018(6) 0.7597(5) 0.6065(5) 0.050(2) Uani 1 1 d U . .
C36 C 0.6671(6) 0.7076(5) 0.6117(5) 0.046(2) Uani 1 1 d U . .
C37 C 0.6747(5) 0.7118(5) 0.6784(5) 0.049(2) Uani 1 1 d U . .
C38 C 0.6124(5) 0.7665(5) 0.7172(5) 0.044(2) Uani 1 1 d U . .
C39 C 0.7875(5) 0.6015(5) 0.6174(5) 0.049(2) Uani 1 1 d U . .
C40 C 0.8396(6) 0.5376(5) 0.6099(6) 0.061(3) Uani 1 1 d U . .
C41 C 0.9306(6) 0.4135(5) 0.5630(6) 0.063(3) Uani 1 1 d U . .
C42 C 0.9370(6) 0.4174(5) 0.6232(6) 0.055(3) Uani 1 1 d U . .
C43 C 1.0847(6) 0.4011(7) 0.6546(8) 0.103(5) Uani 1 1 d DU . .
H43A H 1.1088 0.4188 0.6044 0.123 Uiso 1 1 calc R . .
H43B H 1.0646 0.4439 0.6863 0.123 Uiso 1 1 calc R . .
C44 C 1.1536(8) 0.3520(8) 0.6725(11) 0.157(8) Uani 1 1 d DU . .
H44A H 1.1771 0.3106 0.6391 0.188 Uiso 1 1 calc R . .
H44B H 1.1298 0.3325 0.7221 0.188 Uiso 1 1 calc R . .
C45 C 1.2245(7) 0.3980(9) 0.6653(10) 0.146(7) Uani 1 1 d DU . .
H45A H 1.2266 0.4355 0.6279 0.219 Uiso 1 1 calc R . .
H45B H 1.2808 0.3668 0.6523 0.219 Uiso 1 1 calc R . .
H45C H 1.2117 0.4215 0.7111 0.219 Uiso 1 1 calc R . .
C46 C 0.9659(9) 0.3618(6) 0.4194(5) 0.098(4) Uani 1 1 d DU . .
H46A H 0.9034 0.3762 0.4273 0.117 Uiso 1 1 calc R . .
H46B H 0.9969 0.4039 0.3973 0.117 Uiso 1 1 calc R . .
C47 C 1.0015(11) 0.2984(7) 0.3700(5) 0.119(6) Uani 1 1 d DU . .
H47A H 1.0590 0.2766 0.3714 0.143 Uiso 1 1 calc R . .
H47B H 0.9619 0.2607 0.3864 0.143 Uiso 1 1 calc R . .
C48 C 1.0109(9) 0.3212(9) 0.2953(6) 0.136(7) Uani 1 1 d DU . .
H48A H 0.9548 0.3458 0.2944 0.204 Uiso 1 1 calc R . .
H48B H 1.0295 0.2782 0.2648 0.204 Uiso 1 1 calc R . .
H48C H 1.0546 0.3547 0.2773 0.204 Uiso 1 1 calc R . .
C49 C 0.5957(6) 0.8006(6) 0.7853(6) 0.057(3) Uani 1 1 d U . .
C50 C 0.6140(5) 0.8814(5) 0.7745(5) 0.056(3) Uani 1 1 d U . .
H50A H 0.6730 0.8837 0.7398 0.083 Uiso 1 1 calc R . .
H50B H 0.6088 0.9008 0.8205 0.083 Uiso 1 1 calc R . .
H50C H 0.5717 0.9106 0.7565 0.083 Uiso 1 1 calc R . .
C51 C 0.6495(7) 0.7601(5) 0.8285(6) 0.071(3) Uani 1 1 d U . .
H51A H 0.6408 0.7086 0.8343 0.107 Uiso 1 1 calc R . .
H51B H 0.6305 0.7821 0.8758 0.107 Uiso 1 1 calc R . .
H51C H 0.7114 0.7638 0.8027 0.107 Uiso 1 1 calc R . .
C52 C 0.4988(6) 0.8042(5) 0.8298(5) 0.056(3) Uani 1 1 d U . .
C53 C 0.4299(5) 0.8580(5) 0.8596(5) 0.046(2) Uani 1 1 d U . .
C54 C 0.3510(5) 0.8263(5) 0.8986(5) 0.046(2) Uani 1 1 d U . .
C55 C 0.3712(6) 0.7516(5) 0.8897(5) 0.051(2) Uani 1 1 d U . .
C56 C 0.3066(6) 0.9635(5) 0.9064(5) 0.047(2) Uani 1 1 d U . .
C57 C 0.2564(7) 1.0291(5) 0.9132(5) 0.060(3) Uani 1 1 d U . .
C58 C 0.1958(6) 1.1685(6) 0.9047(6) 0.067(3) Uani 1 1 d U . .
C59 C 0.1250(6) 1.1360(5) 0.9418(5) 0.054(2) Uani 1 1 d U . .
C60 C -0.0297(7) 1.1531(6) 1.0638(6) 0.084(4) Uani 1 1 d DU . .
H60A H -0.0927 1.1706 1.0859 0.100 Uiso 1 1 calc R . .
H60B H -0.0174 1.1004 1.0739 0.100 Uiso 1 1 calc R . .
C61 C 0.0233(11) 1.1959(11) 1.0806(6) 0.216(12) Uani 1 1 d DU . .
H61A H 0.0672 1.2112 1.0353 0.260 Uiso 1 1 calc R . .
H61B H 0.0550 1.1653 1.1081 0.260 Uiso 1 1 calc R . .
C62 C -0.0233(12) 1.2608(10) 1.1220(11) 0.207(10) Uani 1 1 d DU . .
H62A H 0.0107 1.3015 1.1044 0.311 Uiso 1 1 calc R . .
H62B H -0.0321 1.2512 1.1727 0.311 Uiso 1 1 calc R . .
H62C H -0.0800 1.2735 1.1165 0.311 Uiso 1 1 calc R . .
C63 C 0.2751(7) 1.2883(8) 0.9043(5) 0.122(6) Uani 1 1 d DU . .
H63A H 0.3330 1.2649 0.8729 0.146 Uiso 1 1 calc R . .
H63B H 0.2736 1.3417 0.8965 0.146 Uiso 1 1 calc R . .
C64 C 0.2650(12) 1.2706(10) 0.9811(6) 0.215(11) Uani 1 1 d DU . .
H64A H 0.2315 1.2290 0.9983 0.258 Uiso 1 1 calc R . .
H64B H 0.3231 1.2564 0.9847 0.258 Uiso 1 1 calc R . .
C65 C 0.220(2) 1.3340(14) 1.0259(8) 0.318(18) Uani 1 1 d DU . .
H65A H 0.2613 1.3672 1.0231 0.477 Uiso 1 1 calc R . .
H65B H 0.1925 1.3179 1.0758 0.477 Uiso 1 1 calc R . .
H65C H 0.1744 1.3595 1.0088 0.477 Uiso 1 1 calc R . .
C66 C 0.3226(5) 0.6880(4) 0.9151(4) 0.039(2) Uani 1 1 d U . .
C67 C 0.2222(7) 0.7156(6) 0.9436(6) 0.068(3) Uani 1 1 d U . .
H67A H 0.2077 0.7483 0.9839 0.102 Uiso 1 1 calc R . .
H67B H 0.1899 0.6738 0.9597 0.102 Uiso 1 1 calc R . .
H67C H 0.2063 0.7419 0.9050 0.102 Uiso 1 1 calc R . .
C68 C 0.3455(6) 0.6463(5) 0.9777(5) 0.052(2) Uani 1 1 d U . .
H68A H 0.4067 0.6240 0.9597 0.079 Uiso 1 1 calc R . .
H68B H 0.3081 0.6081 0.9969 0.079 Uiso 1 1 calc R . .
H68C H 0.3363 0.6805 1.0157 0.079 Uiso 1 1 calc R . .
C69 C 1.2611(7) -0.0318(7) 0.7454(6) 0.064(3) Uani 1 1 d U . .
C70 C 1.3036(7) 0.0233(7) 0.7193(6) 0.065(3) Uani 1 1 d U . .
H70 H 1.3654 0.0164 0.6987 0.078 Uiso 1 1 calc R . .
C71 C 1.2582(7) 0.0903(6) 0.7220(6) 0.061(3) Uani 1 1 d U . .
C72 C 1.1660(6) 0.1028(6) 0.7558(5) 0.059(3) Uani 1 1 d U . .
H72 H 1.1346 0.1504 0.7581 0.071 Uiso 1 1 calc R . .
C73 C 1.1248(6) 0.0446(6) 0.7844(5) 0.050(2) Uani 1 1 d U . .
C74 C 1.1692(7) -0.0250(6) 0.7808(6) 0.060(3) Uani 1 1 d U . .
H74 H 1.1401 -0.0660 0.8008 0.072 Uiso 1 1 calc R . .
C75 C 1.0280(6) 0.0519(5) 0.8227(5) 0.044(2) Uani 1 1 d U . .
C76 C 0.8956(6) 0.1361(5) 0.8664(5) 0.050(2) Uani 1 1 d U . .
H76A H 0.8609 0.1017 0.8574 0.060 Uiso 1 1 calc R . .
H76B H 0.8915 0.1300 0.9170 0.060 Uiso 1 1 calc R . .
C77 C 0.8610(6) 0.2116(5) 0.8534(5) 0.054(2) Uani 1 1 d U . .
H77A H 0.8052 0.2254 0.8933 0.065 Uiso 1 1 calc R . .
H77B H 0.9022 0.2442 0.8549 0.065 Uiso 1 1 calc R . .
C78 C 0.8459(6) 0.2252(5) 0.7853(5) 0.051(2) Uani 1 1 d U . .
H78A H 0.9019 0.2253 0.7446 0.062 Uiso 1 1 calc R . .
H78B H 0.8150 0.1869 0.7774 0.062 Uiso 1 1 calc R . .
C79 C 0.7677(5) 0.3173(5) 0.7370(6) 0.049(2) Uani 1 1 d U . .
C80 C 0.7095(5) 0.3897(5) 0.7470(5) 0.045(2) Uani 1 1 d U . .
C81 C 0.6851(6) 0.4186(5) 0.6903(5) 0.047(2) Uani 1 1 d U . .
H81 H 0.7030 0.3936 0.6464 0.057 Uiso 1 1 calc R . .
C82 C 0.6315(7) 0.4880(6) 0.7014(6) 0.061(3) Uani 1 1 d U . .
C83 C 0.6059(7) 0.5243(5) 0.7639(5) 0.056(3) Uani 1 1 d U . .
H83 H 0.5686 0.5694 0.7703 0.067 Uiso 1 1 calc R . .
C84 C 0.6331(7) 0.4963(5) 0.8161(6) 0.060(3) Uani 1 1 d U . .
C85 C 0.6836(7) 0.4255(6) 0.8091(6) 0.063(3) Uani 1 1 d U . .
H85 H 0.6988 0.4040 0.8481 0.075 Uiso 1 1 calc R . .
C201 C 0.6688(5) 0.2734(4) 0.5632(4) 0.0385(19) Uani 1 1 d U . .
H20A H 0.6837 0.2258 0.5392 0.046 Uiso 1 1 calc R . .
H20B H 0.6689 0.2646 0.6126 0.046 Uiso 1 1 calc R . .
N1 N 0.5715(5) 0.7951(4) 0.6701(4) 0.055(2) Uani 1 1 d U . .
H1 H 0.5298 0.8325 0.6803 0.066 Uiso 1 1 calc R . .
N2 N 0.4615(4) 0.7392(4) 0.8515(4) 0.0461(19) Uani 1 1 d U . .
H2 H 0.4916 0.6954 0.8420 0.055 Uiso 1 1 calc R . .
N3 N 0.3284(4) 0.6620(4) 0.7909(4) 0.0452(18) Uani 1 1 d U . .
H3 H 0.3087 0.7076 0.7841 0.054 Uiso 1 1 calc R . .
N4 N 0.4491(5) 0.6968(4) 0.6135(4) 0.056(2) Uani 1 1 d U . .
H4 H 0.4881 0.6622 0.6202 0.067 Uiso 1 1 calc R . .
N5 N 1.3078(7) -0.1101(7) 0.7465(6) 0.084(3) Uani 1 1 d U . .
N6 N 1.3057(8) 0.1535(7) 0.6913(6) 0.092(3) Uani 1 1 d U . .
N7 N 0.6052(6) 0.5170(5) 0.6406(5) 0.063(2) Uani 1 1 d U . .
N8 N 0.6045(6) 0.5341(5) 0.8840(6) 0.072(3) Uani 1 1 d U . .
O2 O 0.5662(5) 0.5976(4) 0.8851(5) 0.077(2) Uani 1 1 d U . .
O3 O 0.6220(6) 0.5062(4) 0.9338(5) 0.094(3) Uani 1 1 d U . .
O4 O 0.7879(4) 0.2820(4) 0.6819(4) 0.0569(18) Uani 1 1 d U . .
O5 O 0.7927(4) 0.2965(3) 0.7913(3) 0.0524(17) Uani 1 1 d U . .
O6 O 0.9895(4) 0.1198(3) 0.8173(3) 0.0502(16) Uani 1 1 d U . .
O7 O 0.9895(4) 0.0031(4) 0.8550(4) 0.063(2) Uani 1 1 d U . .
O8 O 1.3874(6) -0.1154(5) 0.7184(4) 0.091(3) Uani 1 1 d U . .
O9 O 1.3860(5) 0.1429(6) 0.6667(5) 0.101(3) Uani 1 1 d U . .
O13 O 1.2650(6) -0.1611(6) 0.7734(5) 0.095(3) Uani 1 1 d U . .
O14 O 0.5611(5) 0.5786(4) 0.6499(4) 0.070(2) Uani 1 1 d U . .
O15 O 0.6292(5) 0.4848(4) 0.5851(5) 0.076(2) Uani 1 1 d U . .
O10 O 1.2630(6) 0.2120(6) 0.6893(6) 0.123(4) Uani 1 1 d U . .
S1 S 0.1920(2) 1.25889(17) 0.8773(2) 0.1040(14) Uani 1 1 d DU . .
S2 S 0.01682(19) 1.17750(16) 0.96878(17) 0.0732(9) Uani 1 1 d DU . .
S3 S 0.14180(17) 1.04022(13) 0.96012(15) 0.0560(7) Uani 1 1 d U . .
S4 S 0.29748(17) 1.11151(13) 0.87907(16) 0.0587(7) Uani 1 1 d U . .
S5 S 0.25774(16) 0.88458(13) 0.94266(14) 0.0532(6) Uani 1 1 d U . .
S6 S 0.41952(16) 0.95356(12) 0.86173(14) 0.0516(6) Uani 1 1 d U . .
S7 S 0.63189(14) 0.19565(13) 0.90783(14) 0.0485(6) Uani 1 1 d DU . .
S8 S 0.64003(16) 0.16349(13) 0.74221(15) 0.0563(7) Uani 1 1 d DU . .
S9 S 0.51262(16) 0.30078(13) 0.75807(14) 0.0537(6) Uani 1 1 d U . .
S10 S 0.51204(17) 0.33172(13) 0.90191(14) 0.0552(7) Uani 1 1 d U . .
S11 S 0.40275(17) 0.45347(13) 0.74968(15) 0.0556(7) Uani 1 1 d U . .
S25 S 0.39661(16) 0.49055(13) 0.89579(14) 0.0532(6) Uani 1 1 d U . .
S13 S 0.07656(17) 1.16594(13) 0.61605(15) 0.0612(7) Uani 1 1 d DU . .
S26 S -0.07657(16) 1.05718(14) 0.69427(15) 0.0579(7) Uani 1 1 d DU . .
S15 S 0.20605(15) 1.02781(13) 0.57882(14) 0.0510(6) Uani 1 1 d U . .
S16 S 0.06987(15) 0.93270(13) 0.65357(14) 0.0528(6) Uani 1 1 d U . .
S17 S 0.21550(15) 0.79378(12) 0.62999(13) 0.0488(6) Uani 1 1 d U . .
S18 S 0.35620(15) 0.88798(13) 0.55428(14) 0.0527(6) Uani 1 1 d U . .
S19 S 0.9790(2) 0.33776(17) 0.50675(19) 0.0871(11) Uani 1 1 d DU . .
S20 S 0.99181(18) 0.35272(15) 0.6659(2) 0.0788(10) Uani 1 1 d DU . .
S21 S 0.88155(19) 0.49890(15) 0.67456(18) 0.0751(10) Uani 1 1 d U . .
S22 S 0.86977(18) 0.48611(15) 0.53152(19) 0.0759(10) Uani 1 1 d U . .
S23 S 0.74624(16) 0.64240(14) 0.55266(16) 0.0619(8) Uani 1 1 d U . .
S24 S 0.75866(16) 0.65271(14) 0.69806(16) 0.0625(8) Uani 1 1 d U . .
Cl1 Cl 0.5673(3) 0.3115(3) 0.5674(2) 0.1312(17) Uani 1 1 d U . .
Cl2 Cl 0.7500(3) 0.3309(2) 0.5151(2) 0.1077(13) Uani 1 1 d U . .
C140 C 0.8116(7) -0.0607(6) 0.8614(6) 0.065(3) Uani 1 1 d U . .
H14A H 0.7876 -0.0818 0.9103 0.078 Uiso 1 1 calc R . .
H14B H 0.8654 -0.0410 0.8568 0.078 Uiso 1 1 calc R . .
Cl23 Cl 0.8369(2) -0.13033(18) 0.7964(2) 0.0999(12) Uani 1 1 d U . .
Cl4 Cl 0.73477(16) 0.01069(15) 0.84860(18) 0.0775(10) Uani 1 1 d U . .


_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
C1 C2 1.502(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.479(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 S7 1.803(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.468(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.519(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 S8 1.842(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.286(12) . ?
C7 S7 1.753(9) . ?
C7 S10 1.778(9) . ?
C8 S8 1.779(8) . ?
C8 S9 1.784(8) . ?
C9 C10 1.339(11) . ?
C9 S10 1.745(10) . ?
C9 S9 1.804(9) . ?
C10 S25 1.731(9) . ?
C10 S11 1.793(8) . ?
C11 C12 1.375(12) . ?
C11 C14 1.391(11) . ?
C11 S11 1.749(9) . ?
C12 C13 1.413(12) . ?
C12 S25 1.772(9) . ?
C13 N3 1.347(10) . ?
C13 C66 1.548(10) . ?
C14 N3 1.372(9) . ?
C14 C15 1.528(13) . ?
C15 C18 1.502(12) . ?
C15 C17 1.510(14) . ?
C15 C16 1.576(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.372(12) . ?
C18 N4 1.405(10) . ?
C19 C20 1.435(13) . ?
C19 S17 1.733(9) . ?
C20 C21 1.417(12) . ?
C20 S18 1.743(9) . ?
C21 N4 1.360(9) . ?
C21 C32 1.522(13) . ?
C22 C23 1.318(11) . ?
C22 S17 1.748(8) . ?
C22 S18 1.798(7) . ?
C23 S16 1.777(8) . ?
C23 S15 1.778(9) . ?
C24 C25 1.308(12) . ?
C24 S13 1.763(9) . ?
C24 S15 1.767(8) . ?
C25 S16 1.775(9) . ?
C25 S26 1.788(8) . ?
C26 C27 1.454(8) . ?
C26 S26 1.824(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.485(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(8) . ?
C29 S13 1.828(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.486(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.503(14) . ?
C32 C33 1.541(13) . ?
C32 C34 1.570(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N1 1.360(10) . ?
C35 C36 1.371(12) . ?
C36 C37 1.394(13) . ?
C36 S23 1.781(9) . ?
C37 C38 1.382(11) . ?
C37 S24 1.784(8) . ?
C38 N1 1.387(9) . ?
C38 C49 1.459(13) . ?
C39 C40 1.341(12) . ?
C39 S23 1.755(10) . ?
C39 S24 1.803(10) . ?
C40 S21 1.748(11) . ?
C40 S22 1.764(11) . ?
C41 C42 1.256(14) . ?
C41 S19 1.762(11) . ?
C41 S22 1.780(10) . ?
C42 S20 1.759(11) . ?
C42 S21 1.814(9) . ?
C43 C44 1.487(9) . ?
C43 S20 1.840(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.519(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.497(9) . ?
C46 S19 1.855(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.483(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C52 1.526(13) . ?
C49 C51 1.542(13) . ?
C49 C50 1.560(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.379(12) . ?
C52 N2 1.411(9) . ?
C53 C54 1.451(11) . ?
C53 S6 1.757(9) . ?
C54 C55 1.384(12) . ?
C54 S5 1.727(9) . ?
C55 N2 1.407(9) . ?
C55 C66 1.487(9) . ?
C56 C57 1.351(12) . ?
C56 S6 1.749(9) . ?
C56 S5 1.766(9) . ?
C57 S4 1.762(10) . ?
C57 S3 1.779(10) . ?
C58 C59 1.349(14) . ?
C58 S1 1.727(10) . ?
C58 S4 1.772(9) . ?
C59 S2 1.748(9) . ?
C59 S3 1.790(10) . ?
C60 C61 1.412(10) . ?
C60 S2 1.826(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.457(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.503(10) . ?
C63 S1 1.821(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.464(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.560(12) . ?
C66 C67 1.571(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.303(15) . ?
C69 C74 1.421(13) . ?
C69 N5 1.542(15) . ?
C70 C71 1.345(14) . ?
C70 H70 0.9500 . ?
C71 C72 1.423(13) . ?
C71 N6 1.485(15) . ?
C72 C73 1.348(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.380(13) . ?
C73 C75 1.499(11) . ?
C74 H74 0.9500 . ?
C75 O7 1.200(10) . ?
C75 O6 1.340(10) . ?
C76 C77 1.474(12) . ?
C76 O6 1.509(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.471(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O5 1.463(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 O4 1.233(12) . ?
C79 O5 1.315(11) . ?
C79 C80 1.512(12) . ?
C80 C85 1.346(13) . ?
C80 C81 1.386(13) . ?
C81 C82 1.431(13) . ?
C81 H81 0.9500 . ?
C82 C83 1.356(14) . ?
C82 N7 1.479(13) . ?
C83 C84 1.329(13) . ?
C83 H83 0.9500 . ?
C84 C85 1.433(13) . ?
C84 N8 1.457(14) . ?
C85 H85 0.9500 . ?
C201 Cl1 1.702(9) . ?
C201 Cl2 1.800(9) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 O8 1.228(12) . ?
N5 O13 1.244(13) . ?
N6 O10 1.211(13) . ?
N6 O9 1.234(12) . ?
N7 O15 1.202(11) . ?
N7 O14 1.247(10) . ?
N8 O3 1.201(11) . ?
N8 O2 1.249(10) . ?
C140 Cl4 1.768(10) . ?
C140 Cl23 1.791(11) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 111.1(7) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 S7 116.2(6) . . ?
C2 C3 H3A 108.2 . . ?
S7 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
S7 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C5 C6 110.0(7) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 S8 106.9(6) . . ?
C5 C6 H6A 110.4 . . ?
S8 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
S8 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C8 C7 S7 126.9(7) . . ?
C8 C7 S10 117.0(7) . . ?
S7 C7 S10 115.9(5) . . ?
C7 C8 S8 124.6(7) . . ?
C7 C8 S9 119.3(7) . . ?
S8 C8 S9 115.3(5) . . ?
C10 C9 S10 126.4(7) . . ?
C10 C9 S9 119.9(8) . . ?
S10 C9 S9 113.6(4) . . ?
C9 C10 S25 121.7(7) . . ?
C9 C10 S11 120.8(7) . . ?
S25 C10 S11 117.5(4) . . ?
C12 C11 C14 108.8(8) . . ?
C12 C11 S11 116.8(7) . . ?
C14 C11 S11 134.2(8) . . ?
C11 C12 C13 108.4(8) . . ?
C11 C12 S25 118.6(7) . . ?
C13 C12 S25 132.9(7) . . ?
N3 C13 C12 104.8(8) . . ?
N3 C13 C66 121.7(6) . . ?
C12 C13 C66 133.2(8) . . ?
N3 C14 C11 104.9(8) . . ?
N3 C14 C15 123.1(7) . . ?
C11 C14 C15 131.8(9) . . ?
C18 C15 C17 111.8(8) . . ?
C18 C15 C14 109.5(9) . . ?
C17 C15 C14 111.3(8) . . ?
C18 C15 C16 107.3(7) . . ?
C17 C15 C16 109.3(9) . . ?
C14 C15 C16 107.4(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N4 105.5(8) . . ?
C19 C18 C15 135.3(9) . . ?
N4 C18 C15 119.2(7) . . ?
C18 C19 C20 108.5(8) . . ?
C18 C19 S17 134.8(8) . . ?
C20 C19 S17 116.7(6) . . ?
C21 C20 C19 107.9(8) . . ?
C21 C20 S18 134.2(8) . . ?
C19 C20 S18 117.6(7) . . ?
N4 C21 C20 104.9(7) . . ?
N4 C21 C32 121.6(8) . . ?
C20 C21 C32 133.3(9) . . ?
C23 C22 S17 121.9(7) . . ?
C23 C22 S18 121.2(7) . . ?
S17 C22 S18 116.8(4) . . ?
C22 C23 S16 122.2(7) . . ?
C22 C23 S15 124.0(7) . . ?
S16 C23 S15 113.8(4) . . ?
C25 C24 S13 123.6(7) . . ?
C25 C24 S15 117.9(7) . . ?
S13 C24 S15 118.3(4) . . ?
C24 C25 S16 118.3(7) . . ?
C24 C25 S26 126.6(7) . . ?
S16 C25 S26 115.1(6) . . ?
C27 C26 S26 117.5(6) . . ?
C27 C26 H26A 107.9 . . ?
S26 C26 H26A 107.9 . . ?
C27 C26 H26B 107.9 . . ?
S26 C26 H26B 107.9 . . ?
H26A C26 H26B 107.2 . . ?
C26 C27 C28 112.7(7) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 S13 110.8(6) . . ?
C30 C29 H29A 109.5 . . ?
S13 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
S13 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 107.7(7) . . ?
C31 C30 H30A 110.2 . . ?
C29 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C21 108.4(8) . . ?
C35 C32 C33 111.2(9) . . ?
C21 C32 C33 110.1(8) . . ?
C35 C32 C34 110.6(8) . . ?
C21 C32 C34 109.3(9) . . ?
C33 C32 C34 107.2(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 104.4(8) . . ?
N1 C35 C32 122.1(8) . . ?
C36 C35 C32 133.5(9) . . ?
C35 C36 C37 109.5(8) . . ?
C35 C36 S23 135.4(8) . . ?
C37 C36 S23 114.9(6) . . ?
C38 C37 C36 108.8(8) . . ?
C38 C37 S24 132.1(8) . . ?
C36 C37 S24 119.1(7) . . ?
C37 C38 N1 103.6(7) . . ?
C37 C38 C49 133.3(9) . . ?
N1 C38 C49 122.4(7) . . ?
C40 C39 S23 125.0(8) . . ?
C40 C39 S24 119.3(8) . . ?
S23 C39 S24 115.7(5) . . ?
C39 C40 S21 124.0(9) . . ?
C39 C40 S22 120.6(9) . . ?
S21 C40 S22 115.4(5) . . ?
C42 C41 S19 122.9(8) . . ?
C42 C41 S22 119.9(9) . . ?
S19 C41 S22 117.2(7) . . ?
C41 C42 S20 128.2(8) . . ?
C41 C42 S21 117.0(8) . . ?
S20 C42 S21 114.9(6) . . ?
C44 C43 S20 110.6(7) . . ?
C44 C43 H43A 109.5 . . ?
S20 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
S20 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 C45 106.4(9) . . ?
C43 C44 H44A 110.5 . . ?
C45 C44 H44A 110.5 . . ?
C43 C44 H44B 110.5 . . ?
C45 C44 H44B 110.5 . . ?
H44A C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 S19 110.4(7) . . ?
C47 C46 H46A 109.6 . . ?
S19 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
S19 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C46 111.1(9) . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C49 C52 108.3(9) . . ?
C38 C49 C51 113.5(9) . . ?
C52 C49 C51 109.7(9) . . ?
C38 C49 C50 111.7(8) . . ?
C52 C49 C50 105.3(8) . . ?
C51 C49 C50 108.0(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N2 103.5(7) . . ?
C53 C52 C49 136.7(9) . . ?
N2 C52 C49 119.7(8) . . ?
C52 C53 C54 110.6(8) . . ?
C52 C53 S6 133.9(7) . . ?
C54 C53 S6 115.5(7) . . ?
C55 C54 C53 107.3(8) . . ?
C55 C54 S5 134.8(7) . . ?
C53 C54 S5 117.9(7) . . ?
C54 C55 N2 105.4(7) . . ?
C54 C55 C66 135.4(8) . . ?
N2 C55 C66 119.0(6) . . ?
C57 C56 S6 122.1(8) . . ?
C57 C56 S5 119.7(7) . . ?
S6 C56 S5 118.2(5) . . ?
C56 C57 S4 123.9(8) . . ?
C56 C57 S3 122.5(8) . . ?
S4 C57 S3 113.6(5) . . ?
C59 C58 S1 124.2(7) . . ?
C59 C58 S4 116.3(8) . . ?
S1 C58 S4 119.4(6) . . ?
C58 C59 S2 126.0(8) . . ?
C58 C59 S3 117.6(7) . . ?
S2 C59 S3 116.3(6) . . ?
C61 C60 S2 91.2(7) . . ?
C61 C60 H60A 113.4 . . ?
S2 C60 H60A 113.4 . . ?
C61 C60 H60B 113.4 . . ?
S2 C60 H60B 113.4 . . ?
H60A C60 H60B 110.7 . . ?
C60 C61 C62 114.8(11) . . ?
C60 C61 H61A 108.6 . . ?
C62 C61 H61A 108.6 . . ?
C60 C61 H61B 108.6 . . ?
C62 C61 H61B 108.6 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 S1 114.2(9) . . ?
C64 C63 H63A 108.7 . . ?
S1 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
S1 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C65 C64 C63 110.1(10) . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64B 109.6 . . ?
C63 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C55 C66 C13 108.4(5) . . ?
C55 C66 C68 111.2(7) . . ?
C13 C66 C68 111.5(6) . . ?
C55 C66 C67 109.2(6) . . ?
C13 C66 C67 108.4(7) . . ?
C68 C66 C67 108.1(7) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 123.7(10) . . ?
C70 C69 N5 122.2(10) . . ?
C74 C69 N5 113.9(11) . . ?
C69 C70 C71 118.7(10) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.7 . . ?
C70 C71 C72 121.8(10) . . ?
C70 C71 N6 119.3(11) . . ?
C72 C71 N6 118.8(10) . . ?
C73 C72 C71 117.5(9) . . ?
C73 C72 H72 121.2 . . ?
C71 C72 H72 121.2 . . ?
C72 C73 C74 122.0(9) . . ?
C72 C73 C75 121.9(9) . . ?
C74 C73 C75 116.1(9) . . ?
C73 C74 C69 116.1(10) . . ?
C73 C74 H74 121.9 . . ?
C69 C74 H74 121.9 . . ?
O7 C75 O6 123.8(8) . . ?
O7 C75 C73 124.4(8) . . ?
O6 C75 C73 111.9(8) . . ?
C77 C76 O6 109.5(7) . . ?
C77 C76 H76A 109.8 . . ?
O6 C76 H76A 109.8 . . ?
C77 C76 H76B 109.8 . . ?
O6 C76 H76B 109.8 . . ?
H76A C76 H76B 108.2 . . ?
C78 C77 C76 115.9(9) . . ?
C78 C77 H77A 108.3 . . ?
C76 C77 H77A 108.3 . . ?
C78 C77 H77B 108.3 . . ?
C76 C77 H77B 108.3 . . ?
H77A C77 H77B 107.4 . . ?
O5 C78 C77 106.5(8) . . ?
O5 C78 H78A 110.4 . . ?
C77 C78 H78A 110.4 . . ?
O5 C78 H78B 110.4 . . ?
C77 C78 H78B 110.4 . . ?
H78A C78 H78B 108.6 . . ?
O4 C79 O5 124.7(9) . . ?
O4 C79 C80 121.1(9) . . ?
O5 C79 C80 114.3(9) . . ?
C85 C80 C81 121.2(9) . . ?
C85 C80 C79 120.4(9) . . ?
C81 C80 C79 118.4(9) . . ?
C80 C81 C82 116.7(9) . . ?
C80 C81 H81 121.7 . . ?
C82 C81 H81 121.7 . . ?
C83 C82 C81 122.1(9) . . ?
C83 C82 N7 122.4(9) . . ?
C81 C82 N7 115.5(10) . . ?
C84 C83 C82 119.7(10) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C83 C84 C85 120.5(11) . . ?
C83 C84 N8 120.1(10) . . ?
C85 C84 N8 119.2(10) . . ?
C80 C85 C84 119.7(10) . . ?
C80 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
Cl1 C201 Cl2 112.0(5) . . ?
Cl1 C201 H20A 109.2 . . ?
Cl2 C201 H20A 109.2 . . ?
Cl1 C201 H20B 109.2 . . ?
Cl2 C201 H20B 109.2 . . ?
H20A C201 H20B 107.9 . . ?
C35 N1 C38 113.6(5) . . ?
C35 N1 H1 123.2 . . ?
C38 N1 H1 123.2 . . ?
C55 N2 C52 112.9(6) . . ?
C55 N2 H2 123.5 . . ?
C52 N2 H2 123.5 . . ?
C13 N3 C14 113.1(5) . . ?
C13 N3 H3 123.5 . . ?
C14 N3 H3 123.4 . . ?
C21 N4 C18 113.1(6) . . ?
C21 N4 H4 123.5 . . ?
C18 N4 H4 123.5 . . ?
O8 N5 O13 125.8(12) . . ?
O8 N5 C69 113.8(12) . . ?
O13 N5 C69 120.4(10) . . ?
O10 N6 O9 123.8(13) . . ?
O10 N6 C71 117.8(11) . . ?
O9 N6 C71 118.4(12) . . ?
O15 N7 O14 123.1(10) . . ?
O15 N7 C82 121.8(10) . . ?
O14 N7 C82 114.9(9) . . ?
O3 N8 O2 123.0(11) . . ?
O3 N8 C84 120.7(9) . . ?
O2 N8 C84 116.2(10) . . ?
C79 O5 C78 116.1(8) . . ?
C75 O6 C76 115.3(7) . . ?
C58 S1 C63 101.6(6) . . ?
C59 S2 C60 104.3(5) . . ?
C57 S3 C59 95.4(5) . . ?
C57 S4 C58 97.0(5) . . ?
C54 S5 C56 93.3(4) . . ?
C56 S6 C53 93.8(4) . . ?
C7 S7 C3 100.8(4) . . ?
C8 S8 C6 104.8(4) . . ?
C8 S9 C9 93.6(4) . . ?
C9 S10 C7 95.9(4) . . ?
C11 S11 C10 92.7(4) . . ?
C10 S25 C12 92.2(4) . . ?
C24 S13 C29 100.2(4) . . ?
C25 S26 C26 101.9(5) . . ?
C24 S15 C23 95.1(4) . . ?
C25 S16 C23 94.7(4) . . ?
C19 S17 C22 94.0(4) . . ?
C20 S18 C22 92.1(4) . . ?
C41 S19 C46 107.4(5) . . ?
C42 S20 C43 98.2(5) . . ?
C40 S21 C42 94.1(5) . . ?
C40 S22 C41 93.6(5) . . ?
C39 S23 C36 95.4(4) . . ?
C37 S24 C39 92.5(4) . . ?
Cl4 C140 Cl23 110.6(6) . . ?
Cl4 C140 H14A 109.5 . . ?
Cl23 C140 H14A 109.5 . . ?
Cl4 C140 H14B 109.5 . . ?
Cl23 C140 H14B 109.5 . . ?
H14A C140 H14B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 S7 179.1(7) . . . . ?
C4 C5 C6 S8 177.6(8) . . . . ?
S7 C7 C8 S8 -10.3(12) . . . . ?
S10 C7 C8 S8 174.0(4) . . . . ?
S7 C7 C8 S9 179.8(5) . . . . ?
S10 C7 C8 S9 4.1(10) . . . . ?
S10 C9 C10 S25 2.8(12) . . . . ?
S9 C9 C10 S25 179.4(5) . . . . ?
S10 C9 C10 S11 -179.8(5) . . . . ?
S9 C9 C10 S11 -3.2(11) . . . . ?
C14 C11 C12 C13 -1.4(11) . . . . ?
S11 C11 C12 C13 -177.1(6) . . . . ?
C14 C11 C12 S25 175.0(6) . . . . ?
S11 C11 C12 S25 -0.7(10) . . . . ?
C11 C12 C13 N3 1.8(10) . . . . ?
S25 C12 C13 N3 -173.9(6) . . . . ?
C11 C12 C13 C66 175.1(8) . . . . ?
S25 C12 C13 C66 -0.6(16) . . . . ?
C12 C11 C14 N3 0.5(10) . . . . ?
S11 C11 C14 N3 175.2(7) . . . . ?
C12 C11 C14 C15 -174.4(9) . . . . ?
S11 C11 C14 C15 0.3(16) . . . . ?
N3 C14 C15 C18 45.4(11) . . . . ?
C11 C14 C15 C18 -140.5(10) . . . . ?
N3 C14 C15 C17 169.6(7) . . . . ?
C11 C14 C15 C17 -16.3(14) . . . . ?
N3 C14 C15 C16 -70.8(10) . . . . ?
C11 C14 C15 C16 103.3(11) . . . . ?
C17 C15 C18 C19 120.8(13) . . . . ?
C14 C15 C18 C19 -115.3(13) . . . . ?
C16 C15 C18 C19 0.9(17) . . . . ?
C17 C15 C18 N4 -60.5(12) . . . . ?
C14 C15 C18 N4 63.4(11) . . . . ?
C16 C15 C18 N4 179.6(8) . . . . ?
N4 C18 C19 C20 1.5(11) . . . . ?
C15 C18 C19 C20 -179.6(11) . . . . ?
N4 C18 C19 S17 178.7(8) . . . . ?
C15 C18 C19 S17 -2(2) . . . . ?
C18 C19 C20 C21 1.3(12) . . . . ?
S17 C19 C20 C21 -176.5(7) . . . . ?
C18 C19 C20 S18 175.9(7) . . . . ?
S17 C19 C20 S18 -1.9(11) . . . . ?
C19 C20 C21 N4 -3.6(11) . . . . ?
S18 C20 C21 N4 -176.9(8) . . . . ?
C19 C20 C21 C32 -178.2(11) . . . . ?
S18 C20 C21 C32 8.5(19) . . . . ?
S17 C22 C23 S16 3.1(11) . . . . ?
S18 C22 C23 S16 179.7(4) . . . . ?
S17 C22 C23 S15 -179.3(4) . . . . ?
S18 C22 C23 S15 -2.7(11) . . . . ?
S13 C24 C25 S16 -174.8(5) . . . . ?
S15 C24 C25 S16 0.5(12) . . . . ?
S13 C24 C25 S26 4.2(14) . . . . ?
S15 C24 C25 S26 179.4(5) . . . . ?
S26 C26 C27 C28 -64.0(12) . . . . ?
S13 C29 C30 C31 -171.4(8) . . . . ?
N4 C21 C32 C35 -47.0(12) . . . . ?
C20 C21 C32 C35 126.9(12) . . . . ?
N4 C21 C32 C33 -168.9(8) . . . . ?
C20 C21 C32 C33 5.0(17) . . . . ?
N4 C21 C32 C34 73.6(12) . . . . ?
C20 C21 C32 C34 -112.5(13) . . . . ?
C21 C32 C35 N1 -64.7(11) . . . . ?
C33 C32 C35 N1 56.5(11) . . . . ?
C34 C32 C35 N1 175.5(8) . . . . ?
C21 C32 C35 C36 112.5(12) . . . . ?
C33 C32 C35 C36 -126.3(11) . . . . ?
C34 C32 C35 C36 -7.3(16) . . . . ?
N1 C35 C36 C37 0.6(10) . . . . ?
C32 C35 C36 C37 -177.0(10) . . . . ?
N1 C35 C36 S23 -174.4(7) . . . . ?
C32 C35 C36 S23 8.0(18) . . . . ?
C35 C36 C37 C38 1.0(11) . . . . ?
S23 C36 C37 C38 177.1(6) . . . . ?
C35 C36 C37 S24 -177.0(6) . . . . ?
S23 C36 C37 S24 -0.9(10) . . . . ?
C36 C37 C38 N1 -2.1(9) . . . . ?
S24 C37 C38 N1 175.6(6) . . . . ?
C36 C37 C38 C49 -172.0(10) . . . . ?
S24 C37 C38 C49 5.7(17) . . . . ?
S23 C39 C40 S21 178.7(5) . . . . ?
S24 C39 C40 S21 0.8(12) . . . . ?
S23 C39 C40 S22 -1.8(12) . . . . ?
S24 C39 C40 S22 -179.7(5) . . . . ?
S19 C41 C42 S20 -0.3(15) . . . . ?
S22 C41 C42 S20 179.1(5) . . . . ?
S19 C41 C42 S21 -179.1(5) . . . . ?
S22 C41 C42 S21 0.3(12) . . . . ?
S20 C43 C44 C45 -177.1(12) . . . . ?
S19 C46 C47 C48 -166.5(11) . . . . ?
C37 C38 C49 C52 -132.8(11) . . . . ?
N1 C38 C49 C52 58.8(11) . . . . ?
C37 C38 C49 C51 -10.8(16) . . . . ?
N1 C38 C49 C51 -179.2(7) . . . . ?
C37 C38 C49 C50 111.6(11) . . . . ?
N1 C38 C49 C50 -56.7(11) . . . . ?
C38 C49 C52 C53 -119.4(13) . . . . ?
C51 C49 C52 C53 116.3(13) . . . . ?
C50 C49 C52 C53 0.3(17) . . . . ?
C38 C49 C52 N2 62.7(11) . . . . ?
C51 C49 C52 N2 -61.6(12) . . . . ?
C50 C49 C52 N2 -177.6(8) . . . . ?
N2 C52 C53 C54 -0.5(11) . . . . ?
C49 C52 C53 C54 -178.6(11) . . . . ?
N2 C52 C53 S6 177.5(7) . . . . ?
C49 C52 C53 S6 -1(2) . . . . ?
C52 C53 C54 C55 -2.7(12) . . . . ?
S6 C53 C54 C55 178.8(7) . . . . ?
C52 C53 C54 S5 177.9(7) . . . . ?
S6 C53 C54 S5 -0.6(10) . . . . ?
C53 C54 C55 N2 4.7(10) . . . . ?
S5 C54 C55 N2 -176.0(7) . . . . ?
C53 C54 C55 C66 179.2(9) . . . . ?
S5 C54 C55 C66 -1.6(19) . . . . ?
S6 C56 C57 S4 -0.2(14) . . . . ?
S5 C56 C57 S4 -179.8(6) . . . . ?
S6 C56 C57 S3 -178.6(5) . . . . ?
S5 C56 C57 S3 1.8(13) . . . . ?
S1 C58 C59 S2 0.6(17) . . . . ?
S4 C58 C59 S2 -175.7(6) . . . . ?
S1 C58 C59 S3 175.9(6) . . . . ?
S4 C58 C59 S3 -0.4(13) . . . . ?
S2 C60 C61 C62 111.4(15) . . . . ?
S1 C63 C64 C65 -96.8(18) . . . . ?
C54 C55 C66 C13 134.1(12) . . . . ?
N2 C55 C66 C13 -52.0(9) . . . . ?
C54 C55 C66 C68 -103.0(12) . . . . ?
N2 C55 C66 C68 70.9(8) . . . . ?
C54 C55 C66 C67 16.1(13) . . . . ?
N2 C55 C66 C67 -170.0(6) . . . . ?
N3 C13 C66 C55 -58.3(9) . . . . ?
C12 C13 C66 C55 129.2(10) . . . . ?
N3 C13 C66 C68 179.0(6) . . . . ?
C12 C13 C66 C68 6.5(11) . . . . ?
N3 C13 C66 C67 60.1(8) . . . . ?
C12 C13 C66 C67 -112.4(10) . . . . ?
C74 C69 C70 C71 -3.9(18) . . . . ?
N5 C69 C70 C71 -178.3(10) . . . . ?
C69 C70 C71 C72 3.3(18) . . . . ?
C69 C70 C71 N6 -179.0(11) . . . . ?
C70 C71 C72 C73 -1.1(17) . . . . ?
N6 C71 C72 C73 -178.7(10) . . . . ?
C71 C72 C73 C74 -0.7(17) . . . . ?
C71 C72 C73 C75 178.5(9) . . . . ?
C72 C73 C74 C69 0.3(16) . . . . ?
C75 C73 C74 C69 -179.0(8) . . . . ?
C70 C69 C74 C73 2.2(17) . . . . ?
N5 C69 C74 C73 176.9(9) . . . . ?
C72 C73 C75 O7 -172.4(11) . . . . ?
C74 C73 C75 O7 6.9(15) . . . . ?
C72 C73 C75 O6 7.0(14) . . . . ?
C74 C73 C75 O6 -173.7(9) . . . . ?
O6 C76 C77 C78 71.7(11) . . . . ?
C76 C77 C78 O5 166.3(8) . . . . ?
O4 C79 C80 C85 176.0(9) . . . . ?
O5 C79 C80 C85 -3.6(13) . . . . ?
O4 C79 C80 C81 -5.2(13) . . . . ?
O5 C79 C80 C81 175.3(8) . . . . ?
C85 C80 C81 C82 0.2(14) . . . . ?
C79 C80 C81 C82 -178.7(8) . . . . ?
C80 C81 C82 C83 0.2(15) . . . . ?
C80 C81 C82 N7 -179.0(9) . . . . ?
C81 C82 C83 C84 2.3(17) . . . . ?
N7 C82 C83 C84 -178.6(10) . . . . ?
C82 C83 C84 C85 -4.9(17) . . . . ?
C82 C83 C84 N8 -178.8(10) . . . . ?
C81 C80 C85 C84 -2.8(16) . . . . ?
C79 C80 C85 C84 176.0(9) . . . . ?
C83 C84 C85 C80 5.3(16) . . . . ?
N8 C84 C85 C80 179.2(10) . . . . ?
C36 C35 N1 C38 -2.0(9) . . . . ?
C32 C35 N1 C38 175.9(8) . . . . ?
C37 C38 N1 C35 2.6(9) . . . . ?
C49 C38 N1 C35 173.9(8) . . . . ?
C54 C55 N2 C52 -5.4(10) . . . . ?
C66 C55 N2 C52 179.0(7) . . . . ?
C53 C52 N2 C55 3.7(10) . . . . ?
C49 C52 N2 C55 -177.8(8) . . . . ?
C12 C13 N3 C14 -1.5(9) . . . . ?
C66 C13 N3 C14 -175.8(6) . . . . ?
C11 C14 N3 C13 0.7(9) . . . . ?
C15 C14 N3 C13 176.1(8) . . . . ?
C20 C21 N4 C18 4.7(10) . . . . ?
C32 C21 N4 C18 -179.9(9) . . . . ?
C19 C18 N4 C21 -4.0(10) . . . . ?
C15 C18 N4 C21 176.9(9) . . . . ?
C70 C69 N5 O8 -2.5(17) . . . . ?
C74 C69 N5 O8 -177.3(10) . . . . ?
C70 C69 N5 O13 178.4(12) . . . . ?
C74 C69 N5 O13 3.5(16) . . . . ?
C70 C71 N6 O10 174.2(13) . . . . ?
C72 C71 N6 O10 -8.1(18) . . . . ?
C70 C71 N6 O9 -2.9(18) . . . . ?
C72 C71 N6 O9 174.9(11) . . . . ?
C83 C82 N7 O15 179.0(10) . . . . ?
C81 C82 N7 O15 -1.7(15) . . . . ?
C83 C82 N7 O14 3.2(15) . . . . ?
C81 C82 N7 O14 -177.6(9) . . . . ?
C83 C84 N8 O3 173.1(11) . . . . ?
C85 C84 N8 O3 -0.8(17) . . . . ?
C83 C84 N8 O2 -11.1(16) . . . . ?
C85 C84 N8 O2 175.0(10) . . . . ?
O4 C79 O5 C78 -2.1(13) . . . . ?
C80 C79 O5 C78 177.4(7) . . . . ?
C77 C78 O5 C79 -176.4(7) . . . . ?
O7 C75 O6 C76 11.6(14) . . . . ?
C73 C75 O6 C76 -167.9(7) . . . . ?
C77 C76 O6 C75 -178.5(8) . . . . ?
C59 C58 S1 C63 133.0(11) . . . . ?
S4 C58 S1 C63 -50.9(8) . . . . ?
C64 C63 S1 C58 -51.4(10) . . . . ?
C58 C59 S2 C60 -130.8(11) . . . . ?
S3 C59 S2 C60 53.8(7) . . . . ?
C61 C60 S2 C59 67.3(9) . . . . ?
C56 C57 S3 C59 -177.5(10) . . . . ?
S4 C57 S3 C59 3.9(7) . . . . ?
C58 C59 S3 C57 -2.2(10) . . . . ?
S2 C59 S3 C57 173.6(6) . . . . ?
C56 C57 S4 C58 177.3(10) . . . . ?
S3 C57 S4 C58 -4.2(7) . . . . ?
C59 C58 S4 C57 2.8(11) . . . . ?
S1 C58 S4 C57 -173.7(7) . . . . ?
C55 C54 S5 C56 -172.3(11) . . . . ?
C53 C54 S5 C56 6.9(8) . . . . ?
C57 C56 S5 C54 168.1(9) . . . . ?
S6 C56 S5 C54 -11.4(6) . . . . ?
C57 C56 S6 C53 -168.3(9) . . . . ?
S5 C56 S6 C53 11.2(6) . . . . ?
C52 C53 S6 C56 175.9(11) . . . . ?
C54 C53 S6 C56 -6.1(8) . . . . ?
C8 C7 S7 C3 -101.9(9) . . . . ?
S10 C7 S7 C3 73.9(5) . . . . ?
C2 C3 S7 C7 57.3(8) . . . . ?
C7 C8 S8 C6 133.9(9) . . . . ?
S9 C8 S8 C6 -55.9(6) . . . . ?
C5 C6 S8 C8 175.0(7) . . . . ?
C7 C8 S9 C9 0.6(8) . . . . ?
S8 C8 S9 C9 -170.2(5) . . . . ?
C10 C9 S9 C8 178.0(8) . . . . ?
S10 C9 S9 C8 -5.0(6) . . . . ?
C10 C9 S10 C7 -176.6(9) . . . . ?
S9 C9 S10 C7 6.7(6) . . . . ?
C8 C7 S10 C9 -6.6(8) . . . . ?
S7 C7 S10 C9 177.2(5) . . . . ?
C12 C11 S11 C10 -7.9(8) . . . . ?
C14 C11 S11 C10 177.8(10) . . . . ?
C9 C10 S11 C11 -162.8(8) . . . . ?
S25 C10 S11 C11 14.7(6) . . . . ?
C9 C10 S25 C12 162.7(8) . . . . ?
S11 C10 S25 C12 -14.8(5) . . . . ?
C11 C12 S25 C10 9.2(8) . . . . ?
C13 C12 S25 C10 -175.4(10) . . . . ?
C25 C24 S13 C29 -141.1(9) . . . . ?
S15 C24 S13 C29 43.6(6) . . . . ?
C30 C29 S13 C24 63.6(8) . . . . ?
C24 C25 S26 C26 109.2(10) . . . . ?
S16 C25 S26 C26 -71.8(6) . . . . ?
C27 C26 S26 C25 -67.4(8) . . . . ?
C25 C24 S15 C23 -2.7(9) . . . . ?
S13 C24 S15 C23 172.8(5) . . . . ?
C22 C23 S15 C24 -173.8(8) . . . . ?
S16 C23 S15 C24 4.0(6) . . . . ?
C24 C25 S16 C23 2.1(9) . . . . ?
S26 C25 S16 C23 -177.0(6) . . . . ?
C22 C23 S16 C25 174.0(8) . . . . ?
S15 C23 S16 C25 -3.8(5) . . . . ?
C18 C19 S17 C22 174.6(11) . . . . ?
C20 C19 S17 C22 -8.4(8) . . . . ?
C23 C22 S17 C19 -167.3(8) . . . . ?
S18 C22 S17 C19 16.0(6) . . . . ?
C21 C20 S18 C22 -176.5(11) . . . . ?
C19 C20 S18 C22 10.7(8) . . . . ?
C23 C22 S18 C20 166.6(8) . . . . ?
S17 C22 S18 C20 -16.7(5) . . . . ?
C42 C41 S19 C46 -172.0(10) . . . . ?
S22 C41 S19 C46 8.6(8) . . . . ?
C47 C46 S19 C41 -177.0(10) . . . . ?
C41 C42 S20 C43 107.1(11) . . . . ?
S21 C42 S20 C43 -74.0(7) . . . . ?
C44 C43 S20 C42 -168.1(12) . . . . ?
C39 C40 S21 C42 178.0(9) . . . . ?
S22 C40 S21 C42 -1.5(6) . . . . ?
C41 C42 S21 C40 0.7(9) . . . . ?
S20 C42 S21 C40 -178.2(6) . . . . ?
C39 C40 S22 C41 -177.9(8) . . . . ?
S21 C40 S22 C41 1.6(6) . . . . ?
C42 C41 S22 C40 -1.1(10) . . . . ?
S19 C41 S22 C40 178.3(6) . . . . ?
C40 C39 S23 C36 166.4(8) . . . . ?
S24 C39 S23 C36 -15.6(5) . . . . ?
C35 C36 S23 C39 -175.4(10) . . . . ?
C37 C36 S23 C39 9.8(7) . . . . ?
C38 C37 S24 C39 174.2(9) . . . . ?
C36 C37 S24 C39 -8.3(7) . . . . ?
C40 C39 S24 C37 -167.0(8) . . . . ?
S23 C39 S24 C37 15.0(5) . . . . ?

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
N1 H1 O8 0.88 2.29 3.098(10) 153.5 1_465
N2 H2 O2 0.88 2.33 3.098(10) 145.2 .
N3 H3 O13 0.88 2.45 3.325(12) 172.8 1_465
N4 H4 O14 0.88 2.02 2.888(10) 170.6 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.130
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material





_database_code_depnum_ccdc_archive 'CCDC 988771'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H84 N4 S24, C18 H14 N4 O12, 3 C H2 Cl2'
_chemical_formula_sum            'C89 H104 Cl6 N8 O12 S24'
_chemical_formula_weight         2459.94

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.3624(12)
_cell_length_b                   17.5374(13)
_cell_length_c                   21.322(2)
_cell_angle_alpha                103.499(8)
_cell_angle_beta                 108.269(9)
_cell_angle_gamma                107.023(8)
_cell_volume                     5503.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    102005
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19331
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19331
_reflns_number_gt                16211
_reflns_threshold_expression     >2sigma(I)




_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'

_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?





_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

	The crystal was found to be twinned.  The 
twin law was determined using TwinRotMat in Platon98 (Spek, 1998).  The 
twin law was (0,-1,0; -1,0,0; -0.07,0.07,-1) about the -1,1,0 direct lattice 
direction.  The twin fraction refined to 
0.164(2).  Platon98 was used as incorporated in WinGx (Farrugia, 1999).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0622P)²+23.4039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19331
_refine_ls_number_parameters     1300
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.1244
_refine_ls_wR_factor_ref         0.3295
_refine_ls_wR_factor_gt          0.3248
_refine_ls_goodness_of_fit_ref   1.991
_refine_ls_restrained_S_all      1.992
_refine_ls_shift/su_max          0.193
_refine_ls_shift/su_mean         0.006

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
S1 S 0.42989(17) -0.08385(16) 0.23136(13) 0.0228(5) Uani 1 1 d . . .
S2 S 0.48734(16) -0.04723(15) 0.11928(13) 0.0203(5) Uani 1 1 d . . .
S3 S 0.55650(19) -0.17659(18) 0.26729(14) 0.0282(6) Uani 1 1 d . . .
S4 S 0.62833(17) -0.13965(17) 0.16417(13) 0.0254(6) Uani 1 1 d . . .
S5 S 0.6875(2) -0.2513(2) 0.32511(16) 0.0397(8) Uani 1 1 d . . .
S6 S 0.77331(18) -0.20049(18) 0.21563(15) 0.0310(6) Uani 1 1 d . . .
S7 S 0.31274(16) 0.27097(16) 0.04286(13) 0.0228(5) Uani 1 1 d . . .
S8 S 0.46071(16) 0.43700(16) 0.14646(13) 0.0231(5) Uani 1 1 d . . .
S9 S 0.19141(17) 0.38459(18) 0.00571(14) 0.0276(6) Uani 1 1 d . . .
S10 S 0.34547(18) 0.53831(17) 0.11289(15) 0.0293(6) Uani 1 1 d . . .
S11 S 0.0873(2) 0.4885(2) -0.03992(17) 0.0413(8) Uani 1 1 d . . .
S12 S 0.2649(2) 0.6595(2) 0.08025(17) 0.0394(7) Uani 1 1 d . . .
S13 S 0.80066(16) 0.32007(16) 0.34533(13) 0.0208(5) Uani 1 1 d . . .
S14 S 0.74960(16) 0.29103(16) 0.46291(13) 0.0203(5) Uani 1 1 d . . .
S15 S 0.94852(16) 0.25085(16) 0.38887(13) 0.0214(5) Uani 1 1 d . . .
S16 S 0.90283(16) 0.21491(17) 0.50439(13) 0.0220(5) Uani 1 1 d . . .
S17 S 1.07849(16) 0.17020(16) 0.40582(13) 0.0224(5) Uani 1 1 d . . .
S18 S 1.03550(17) 0.13337(18) 0.53900(14) 0.0270(6) Uani 1 1 d . . .
S19 S 0.34119(15) 0.36155(15) 0.39933(13) 0.0206(5) Uani 1 1 d . . .
S20 S 0.19944(16) 0.19208(16) 0.29969(13) 0.0221(5) Uani 1 1 d . . .
S21 S 0.19988(17) 0.44893(17) 0.36471(14) 0.0268(6) Uani 1 1 d . . .
S22 S 0.06053(16) 0.28166(17) 0.26730(14) 0.0252(6) Uani 1 1 d . . .
S23 S 0.0966(2) 0.5474(2) 0.3133(2) 0.0574(11) Uani 1 1 d D A .
S24 S -0.0679(2) 0.3579(2) 0.21022(17) 0.0396(7) Uani 1 1 d . . .
N1 N 0.3502(5) 0.0832(5) 0.1680(4) 0.0211(18) Uani 1 1 d . . .
H1 H 0.3222 0.1176 0.1652 0.025 Uiso 1 1 calc R . .
N2 N 0.5203(5) 0.2407(5) 0.1585(4) 0.0194(17) Uani 1 1 d . . .
H2 H 0.5532 0.2134 0.1735 0.023 Uiso 1 1 calc R . .
N3 N 0.5863(5) 0.3599(5) 0.3370(4) 0.0195(17) Uani 1 1 d . . .
H3 H 0.5410 0.3736 0.3209 0.023 Uiso 1 1 calc R . .
N4 N 0.4367(5) 0.1898(5) 0.3497(4) 0.0179(17) Uani 1 1 d . . .
H4 H 0.4766 0.1680 0.3511 0.021 Uiso 1 1 calc R . .
C1 C 0.3551(6) 0.0408(6) 0.2144(5) 0.018(2) Uani 1 1 d . . .
C2 C 0.4023(7) -0.0072(6) 0.2016(5) 0.021(2) Uani 1 1 d . . .
C3 C 0.4278(6) 0.0096(6) 0.1468(5) 0.019(2) Uani 1 1 d . . .
C4 C 0.3940(6) 0.0660(6) 0.1261(5) 0.017(2) Uani 1 1 d . . .
C5 C 0.3939(7) 0.1055(6) 0.0704(5) 0.022(2) Uani 1 1 d . . .
C6 C 0.4355(6) 0.2006(6) 0.1064(5) 0.018(2) Uani 1 1 d . . .
C7 C 0.4086(6) 0.2661(6) 0.0991(5) 0.019(2) Uani 1 1 d . . .
C8 C 0.4772(7) 0.3439(6) 0.1479(5) 0.020(2) Uani 1 1 d . . .
C9 C 0.5481(6) 0.3286(6) 0.1845(5) 0.019(2) Uani 1 1 d . . .
C10 C 0.6382(6) 0.3840(6) 0.2421(5) 0.020(2) Uani 1 1 d . . .
C11 C 0.6468(6) 0.3593(6) 0.3068(5) 0.019(2) Uani 1 1 d . . .
C12 C 0.7053(6) 0.3335(6) 0.3461(5) 0.0159(19) Uani 1 1 d . . .
C13 C 0.6803(6) 0.3192(6) 0.4017(4) 0.0158(19) Uani 1 1 d . . .
C14 C 0.6066(6) 0.3366(6) 0.3946(5) 0.020(2) Uani 1 1 d . . .
C15 C 0.5496(7) 0.3332(6) 0.4364(5) 0.020(2) Uani 1 1 d . . .
C16 C 0.4561(6) 0.2731(6) 0.3873(5) 0.018(2) Uani 1 1 d . . .
C17 C 0.3743(6) 0.2788(6) 0.3701(5) 0.019(2) Uani 1 1 d . . .
C18 C 0.3085(6) 0.2007(6) 0.3228(5) 0.018(2) Uani 1 1 d . . .
C19 C 0.3470(6) 0.1439(5) 0.3097(5) 0.0163(19) Uani 1 1 d . . .
C20 C 0.3121(6) 0.0511(6) 0.2654(5) 0.020(2) Uani 1 1 d . . .
C21 C 0.3001(7) 0.0783(7) 0.0175(5) 0.025(2) Uani 1 1 d . . .
H21A H 0.2675 0.1016 0.0411 0.038 Uiso 1 1 calc R . .
H21B H 0.2711 0.0158 -0.0021 0.038 Uiso 1 1 calc R . .
H21C H 0.3011 0.0998 -0.0209 0.038 Uiso 1 1 calc R . .
C22 C 0.4473(7) 0.0762(7) 0.0311(5) 0.024(2) Uani 1 1 d . . .
H22A H 0.4508 0.1053 -0.0026 0.036 Uiso 1 1 calc R . .
H22B H 0.4179 0.0143 0.0056 0.036 Uiso 1 1 calc R . .
H22C H 0.5070 0.0904 0.0654 0.036 Uiso 1 1 calc R . .
C23 C 0.7085(7) 0.3707(7) 0.2157(5) 0.025(2) Uani 1 1 d . . .
H23A H 0.7062 0.3130 0.2105 0.038 Uiso 1 1 calc R . .
H23B H 0.7673 0.4127 0.2500 0.038 Uiso 1 1 calc R . .
H23C H 0.6965 0.3780 0.1699 0.038 Uiso 1 1 calc R . .
C24 C 0.6514(6) 0.4782(6) 0.2603(5) 0.024(2) Uani 1 1 d . . .
H24A H 0.6413 0.4924 0.2174 0.036 Uiso 1 1 calc R . .
H24B H 0.7118 0.5144 0.2954 0.036 Uiso 1 1 calc R . .
H24C H 0.6094 0.4879 0.2797 0.036 Uiso 1 1 calc R . .
C25 C 0.5856(7) 0.3033(7) 0.4968(5) 0.024(2) Uani 1 1 d . . .
H25A H 0.5839 0.2461 0.4774 0.036 Uiso 1 1 calc R . .
H25B H 0.5492 0.3015 0.5239 0.036 Uiso 1 1 calc R . .
H25C H 0.6466 0.3431 0.5278 0.036 Uiso 1 1 calc R . .
C26 C 0.5536(6) 0.4234(6) 0.4689(5) 0.021(2) Uani 1 1 d . . .
H26A H 0.6149 0.4620 0.5006 0.032 Uiso 1 1 calc R . .
H26B H 0.5169 0.4210 0.4958 0.032 Uiso 1 1 calc R . .
H26C H 0.5317 0.4444 0.4311 0.032 Uiso 1 1 calc R . .
C27 C 0.3300(7) -0.0002(6) 0.3125(6) 0.025(2) Uani 1 1 d . . .
H27A H 0.3007 -0.0613 0.2837 0.038 Uiso 1 1 calc R . .
H27B H 0.3071 0.0118 0.3486 0.038 Uiso 1 1 calc R . .
H27C H 0.3938 0.0156 0.3355 0.038 Uiso 1 1 calc R . .
C28 C 0.2108(6) 0.0171(6) 0.2219(5) 0.023(2) Uani 1 1 d . . .
H28A H 0.1982 0.0531 0.1945 0.034 Uiso 1 1 calc R . .
H28B H 0.1811 0.0184 0.2541 0.034 Uiso 1 1 calc R . .
H28C H 0.1893 -0.0418 0.1896 0.034 Uiso 1 1 calc R . .
C29 C 0.5004(7) -0.0883(6) 0.1883(5) 0.021(2) Uani 1 1 d . . .
C30 C 0.5554(6) -0.1278(6) 0.2037(5) 0.022(2) Uani 1 1 d . . .
C31 C 0.6484(8) -0.1992(7) 0.2691(6) 0.032(3) Uani 1 1 d . . .
C32 C 0.6826(7) -0.1816(7) 0.2236(6) 0.030(2) Uani 1 1 d . . .
C33 C 0.6332(7) -0.2428(7) 0.3837(6) 0.031(2) Uani 1 1 d . . .
H33A H 0.5704 -0.2564 0.3554 0.037 Uiso 1 1 calc R . .
H33B H 0.6351 -0.2865 0.4057 0.037 Uiso 1 1 calc R . .
C34 C 0.6723(7) -0.1547(7) 0.4433(5) 0.029(2) Uani 1 1 d . . .
H34A H 0.7374 -0.1346 0.4658 0.035 Uiso 1 1 calc R . .
H34B H 0.6580 -0.1128 0.4228 0.035 Uiso 1 1 calc R . .
C35 C 0.6360(10) -0.1595(10) 0.4984(7) 0.050(4) Uani 1 1 d . . .
H35A H 0.5722 -0.1746 0.4771 0.075 Uiso 1 1 calc R . .
H35B H 0.6648 -0.1040 0.5371 0.075 Uiso 1 1 calc R . .
H35C H 0.6473 -0.2032 0.5169 0.075 Uiso 1 1 calc R . .
C36 C 0.7189(7) -0.2926(7) 0.1338(6) 0.027(2) Uani 1 1 d . . .
H36A H 0.6840 -0.2774 0.0958 0.032 Uiso 1 1 calc R . .
H36B H 0.7646 -0.3059 0.1207 0.032 Uiso 1 1 calc R . .
C37 C 0.6589(8) -0.3711(7) 0.1372(6) 0.034(3) Uani 1 1 d . . .
H37A H 0.6114 -0.3593 0.1484 0.041 Uiso 1 1 calc R . .
H37B H 0.6928 -0.3865 0.1756 0.041 Uiso 1 1 calc R . .
C38 C 0.6187(9) -0.4445(8) 0.0684(7) 0.049(3) Uani 1 1 d . . .
H38A H 0.5808 -0.4313 0.0312 0.073 Uiso 1 1 calc R . .
H38B H 0.5832 -0.4961 0.0730 0.073 Uiso 1 1 calc R . .
H38C H 0.6657 -0.4540 0.0559 0.073 Uiso 1 1 calc R . .
C39 C 0.3511(7) 0.3820(6) 0.0824(5) 0.022(2) Uani 1 1 d . . .
C40 C 0.3004(7) 0.4267(7) 0.0669(5) 0.023(2) Uani 1 1 d . . .
C41 C 0.1849(7) 0.4847(7) 0.0119(6) 0.029(2) Uani 1 1 d . . .
C42 C 0.2555(7) 0.5542(7) 0.0611(6) 0.030(2) Uani 1 1 d . . .
C43 C 0.0608(9) 0.4156(10) -0.1275(7) 0.052(4) Uani 1 1 d . . .
H43A H 0.0562 0.3589 -0.1248 0.063 Uiso 1 1 calc R . .
H43B H 0.0023 0.4086 -0.1604 0.063 Uiso 1 1 calc R . .
C44 C 0.1275(10) 0.4446(10) -0.1575(7) 0.054(4) Uani 1 1 d . . .
H44A H 0.1868 0.4551 -0.1235 0.065 Uiso 1 1 calc R . .
H44B H 0.1292 0.4992 -0.1638 0.065 Uiso 1 1 calc R . .
C45 C 0.1056(13) 0.3787(13) -0.2287(8) 0.077(6) Uani 1 1 d . . .
H45A H 0.1550 0.3956 -0.2425 0.116 Uiso 1 1 calc R . .
H45B H 0.0522 0.3758 -0.2647 0.116 Uiso 1 1 calc R . .
H45C H 0.0957 0.3226 -0.2243 0.116 Uiso 1 1 calc R . .
C46 C 0.3643(8) 0.7053(7) 0.0681(6) 0.036(3) Uani 1 1 d . . .
H46A H 0.3767 0.7663 0.0754 0.043 Uiso 1 1 calc R . .
H46B H 0.4142 0.7029 0.1050 0.043 Uiso 1 1 calc R . .
C47 C 0.3611(8) 0.6624(8) -0.0034(6) 0.035(3) Uani 1 1 d . . .
H47A H 0.3465 0.6009 -0.0119 0.042 Uiso 1 1 calc R . .
H47B H 0.3135 0.6672 -0.0405 0.042 Uiso 1 1 calc R . .
C48 C 0.4457(11) 0.7000(12) -0.0094(8) 0.075(6) Uani 1 1 d . . .
H48A H 0.4581 0.7597 -0.0048 0.112 Uiso 1 1 calc R . .
H48B H 0.4414 0.6679 -0.0555 0.112 Uiso 1 1 calc R . .
H48C H 0.4935 0.6972 0.0283 0.112 Uiso 1 1 calc R . .
C49 C 0.8163(6) 0.2826(6) 0.4162(5) 0.020(2) Uani 1 1 d . . .
C50 C 0.8783(7) 0.2509(6) 0.4331(5) 0.022(2) Uani 1 1 d . . .
C51 C 0.9991(6) 0.1928(6) 0.4319(5) 0.021(2) Uani 1 1 d . . .
C52 C 0.9790(6) 0.1778(6) 0.4856(5) 0.022(2) Uani 1 1 d . . .
C53 C 1.1786(7) 0.2491(7) 0.4790(5) 0.026(2) Uani 1 1 d . . .
H53A H 1.1855 0.2319 0.5208 0.031 Uiso 1 1 calc R . .
H53B H 1.2292 0.2489 0.4671 0.031 Uiso 1 1 calc R . .
C54 C 1.1829(7) 0.3392(7) 0.4990(6) 0.029(2) Uani 1 1 d . . .
H54A H 1.1355 0.3411 0.5149 0.034 Uiso 1 1 calc R . .
H54B H 1.1720 0.3556 0.4566 0.034 Uiso 1 1 calc R . .
C55 C 1.2710(7) 0.4034(7) 0.5569(6) 0.035(3) Uani 1 1 d . . .
H55A H 1.2791 0.3917 0.6008 0.053 Uiso 1 1 calc R . .
H55B H 1.2724 0.4612 0.5646 0.053 Uiso 1 1 calc R . .
H55C H 1.3187 0.3989 0.5430 0.053 Uiso 1 1 calc R . .
C56 C 0.9546(7) 0.0762(7) 0.5679(6) 0.029(2) Uani 1 1 d . . .
H56A H 0.8946 0.0594 0.5315 0.035 Uiso 1 1 calc R . .
H56B H 0.9623 0.0230 0.5701 0.035 Uiso 1 1 calc R . .
C57 C 0.9594(8) 0.1234(8) 0.6361(6) 0.037(3) Uani 1 1 d . . .
H57A H 0.9487 0.1754 0.6339 0.045 Uiso 1 1 calc R . .
H57B H 1.0195 0.1417 0.6730 0.045 Uiso 1 1 calc R . .
C58 C 0.8928(10) 0.0702(10) 0.6562(8) 0.052(4) Uani 1 1 d . . .
H58A H 0.8331 0.0558 0.6218 0.078 Uiso 1 1 calc R . .
H58B H 0.9002 0.1025 0.7034 0.078 Uiso 1 1 calc R . .
H58C H 0.9017 0.0176 0.6565 0.078 Uiso 1 1 calc R . .
C59 C 0.2305(6) 0.3026(6) 0.3367(5) 0.020(2) Uani 1 1 d . . .
C60 C 0.1730(6) 0.3402(6) 0.3247(5) 0.022(2) Uani 1 1 d . . .
C61 C 0.1012(7) 0.4488(7) 0.3076(6) 0.031(2) Uani 1 1 d . . .
C62 C 0.0386(6) 0.3731(7) 0.2634(6) 0.028(2) Uani 1 1 d . . .
C63 C 0.0503(13) 0.5687(13) 0.3711(9) 0.082(5) Uani 1 1 d DU . .
H63C H -0.0044 0.5719 0.3457 0.098 Uiso 0.35 1 d PR A .
H63D H 0.0892 0.6249 0.4049 0.098 Uiso 0.35 1 d PR . .
H63A H 0.0547 0.6263 0.3791 0.098 Uiso 0.65 1 d PR . .
H63B H 0.0864 0.5677 0.4152 0.098 Uiso 0.65 1 d PR . .
C64 C -0.0357(14) 0.5196(13) 0.3555(11) 0.050(5) Uani 0.65 1 d PDU A 1
H64A H -0.0390 0.4638 0.3597 0.060 Uiso 0.65 1 calc PR A 1
H64B H -0.0723 0.5085 0.3056 0.060 Uiso 0.65 1 calc PR A 1
C65 C -0.0770(15) 0.5604(16) 0.4040(14) 0.067(6) Uani 0.65 1 d PDU A 1
H65A H -0.0622 0.5467 0.4471 0.100 Uiso 0.65 1 calc PR A 1
H65B H -0.1414 0.5371 0.3782 0.100 Uiso 0.65 1 calc PR A 1
H65C H -0.0530 0.6225 0.4166 0.100 Uiso 0.65 1 calc PR A 1
C64A C 0.034(3) 0.519(2) 0.4103(19) 0.059(6) Uani 0.35 1 d PDU A 2
H64C H 0.0916 0.5283 0.4468 0.070 Uiso 0.35 1 calc PR A 2
H64D H 0.0071 0.4581 0.3787 0.070 Uiso 0.35 1 calc PR A 2
C65A C -0.028(3) 0.534(2) 0.448(2) 0.059(8) Uani 0.35 1 d PDU A 2
H65D H -0.0148 0.5957 0.4659 0.089 Uiso 0.35 1 calc PR A 2
H65E H -0.0169 0.5144 0.4883 0.089 Uiso 0.35 1 calc PR A 2
H65F H -0.0896 0.5032 0.4148 0.089 Uiso 0.35 1 calc PR A 2
C66 C -0.1040(8) 0.2625(8) 0.1364(6) 0.036(3) Uani 1 1 d . . .
H66A H -0.0587 0.2665 0.1171 0.044 Uiso 1 1 calc R . .
H66B H -0.1135 0.2125 0.1515 0.044 Uiso 1 1 calc R . .
C67 C -0.1880(8) 0.2525(8) 0.0816(7) 0.043(3) Uani 1 1 d . . .
H67A H -0.1753 0.2991 0.0628 0.052 Uiso 1 1 calc R . .
H67B H -0.2286 0.2591 0.1042 0.052 Uiso 1 1 calc R . .
C68 C -0.2336(9) 0.1691(9) 0.0211(8) 0.057(4) Uani 1 1 d . . .
H68A H -0.1931 0.1605 -0.0004 0.086 Uiso 1 1 calc R . .
H68B H -0.2856 0.1693 -0.0143 0.086 Uiso 1 1 calc R . .
H68C H -0.2522 0.1227 0.0383 0.086 Uiso 1 1 calc R . .
O7 O 0.1064(6) 0.1755(5) 0.0973(5) 0.052(3) Uani 1 1 d D . .
O8 O 0.2410(6) 0.1794(5) 0.1514(4) 0.040(2) Uani 1 1 d . . .
O9 O 0.4702(5) 0.4628(6) 0.3174(4) 0.038(2) Uani 1 1 d . . .
O10 O 0.4343(6) 0.5713(6) 0.3356(5) 0.054(3) Uani 1 1 d . . .
O11 O 0.0509(5) 0.4268(5) 0.1135(4) 0.0360(19) Uani 1 1 d . . .
O12 O 0.1543(6) 0.5510(5) 0.1778(5) 0.048(2) Uani 1 1 d . . .
N7 N 0.4171(6) 0.4971(7) 0.3048(5) 0.037(2) Uani 1 1 d . . .
N8 N 0.1259(6) 0.4740(6) 0.1559(5) 0.031(2) Uani 1 1 d . . .
C78 C 0.3026(7) 0.3584(7) 0.2222(6) 0.028(2) Uani 1 1 d . . .
H78 H 0.3433 0.3328 0.2358 0.033 Uiso 1 1 calc R . .
C79 C 0.3277(7) 0.4446(7) 0.2522(6) 0.028(2) Uani 1 1 d . . .
C80 C 0.2698(7) 0.4841(7) 0.2321(6) 0.030(2) Uani 1 1 d . . .
H80 H 0.2873 0.5440 0.2529 0.035 Uiso 1 1 calc R . .
C81 C 0.1866(7) 0.4326(7) 0.1808(6) 0.025(2) Uani 1 1 d . . .
C82 C 0.1587(7) 0.3466(7) 0.1516(5) 0.025(2) Uani 1 1 d . . .
H82 H 0.0997 0.3125 0.1179 0.030 Uiso 1 1 calc R . .
C83 C 0.2182(7) 0.3094(7) 0.1721(5) 0.025(2) Uani 1 1 d . . .
C84 C 0.1913(9) 0.2150(7) 0.1392(6) 0.033(3) Uani 1 1 d . . .
C85 C 0.0835(12) 0.0954(9) 0.0795(8) 0.113(8) Uani 1 1 d DU . .
H85C H 0.0502 0.0743 0.1047 0.136 Uiso 0.42 1 d PR . .
H85D H 0.1370 0.0859 0.0947 0.136 Uiso 0.42 1 d PR . .
H85A H 0.0853 0.0801 0.1202 0.136 Uiso 0.58 1 d PR . .
H85B H 0.1269 0.0819 0.0656 0.136 Uiso 0.58 1 d PR . .
C86 C -0.0058(8) 0.0392(9) 0.0196(12) 0.079(8) Uani 0.58 1 d PDU . 1
H86A H -0.0218 0.0700 -0.0107 0.095 Uiso 0.58 1 d PR . 1
H86B H -0.0500 0.0234 0.0376 0.095 Uiso 0.58 1 d PR . 1
C86A C 0.0349(19) 0.0407(10) 0.0025(8) 0.079(9) Uani 0.42 1 d PDU . 2
H86C H 0.0732 0.0289 -0.0189 0.095 Uiso 0.42 1 d PR . 2
H86D H 0.0053 0.0711 -0.0210 0.095 Uiso 0.42 1 d PR . 2
O1 O 0.6468(5) 0.1542(5) 0.1852(4) 0.0290(17) Uani 1 1 d . . .
O2 O 0.7419(6) 0.1097(6) 0.1633(4) 0.044(2) Uani 1 1 d . . .
O3 O 0.5629(5) 0.1060(4) 0.3808(4) 0.0257(16) Uani 1 1 d . . .
O4 O 0.6503(5) 0.0609(5) 0.4521(4) 0.0300(17) Uani 1 1 d . . .
O5 O 0.8563(5) -0.0358(5) 0.3963(4) 0.0282(16) Uani 1 1 d . . .
O6 O 0.9005(5) -0.0038(5) 0.3184(4) 0.0275(16) Uani 1 1 d . . .
N5 N 0.6999(6) 0.1205(6) 0.1980(5) 0.0254(19) Uani 1 1 d . . .
N6 N 0.8520(5) -0.0059(5) 0.3499(4) 0.0246(19) Uani 1 1 d . . .
C69 C 0.6611(6) 0.0984(6) 0.2959(5) 0.022(2) Uani 1 1 d . . .
H69 H 0.6185 0.1223 0.2837 0.027 Uiso 1 1 calc R . .
C70 C 0.7121(6) 0.0910(6) 0.2580(5) 0.020(2) Uani 1 1 d . . .
C71 C 0.7764(7) 0.0584(6) 0.2746(5) 0.023(2) Uani 1 1 d . . .
H71 H 0.8118 0.0556 0.2488 0.028 Uiso 1 1 calc R . .
C72 C 0.7861(6) 0.0303(6) 0.3307(5) 0.020(2) Uani 1 1 d . . .
C73 C 0.7375(6) 0.0361(6) 0.3699(5) 0.021(2) Uani 1 1 d . . .
H73 H 0.7467 0.0171 0.4089 0.025 Uiso 1 1 calc R . .
C74 C 0.6742(6) 0.0701(6) 0.3517(5) 0.020(2) Uani 1 1 d . . .
C75 C 0.6223(6) 0.0820(6) 0.3951(5) 0.021(2) Uani 1 1 d . . .
C76 C 0.6060(8) 0.0699(8) 0.4993(6) 0.031(2) Uani 1 1 d . . .
H76A H 0.5933 0.1218 0.5027 0.037 Uiso 1 1 calc R . .
H76B H 0.6459 0.0772 0.5472 0.037 Uiso 1 1 calc R . .
C77 C 0.5230(7) -0.0047(8) 0.4747(6) 0.030(2) Uani 1 1 d . . .
H77A H 0.5349 -0.0553 0.4705 0.036 Uiso 1 1 d R . .
H77B H 0.4840 -0.0110 0.4287 0.036 Uiso 1 1 d R . .
Cl1 Cl -0.1087(4) 0.0151(6) 0.1538(3) 0.124(2) Uani 1 1 d U . .
Cl2 Cl -0.0427(5) -0.1205(5) 0.1379(4) 0.140(3) Uani 1 1 d U . .
C1A C -0.0471(13) -0.0342(13) 0.1925(10) 0.081(5) Uani 1 1 d U . .
H1A1 H -0.0701 -0.0531 0.2256 0.098 Uiso 1 1 calc R . .
H1A2 H 0.0141 0.0088 0.2210 0.098 Uiso 1 1 calc R . .
Cl3 Cl 0.0308(3) -0.2209(3) 0.0221(2) 0.0662(11) Uani 1 1 d U . .
Cl4 Cl 0.1306(3) -0.2404(3) 0.1498(3) 0.0772(12) Uani 1 1 d U . .
C2A C 0.0840(12) -0.2813(11) 0.0569(9) 0.065(4) Uani 1 1 d U . .
H2A1 H 0.1311 -0.2814 0.0401 0.078 Uiso 1 1 calc R . .
H2A2 H 0.0411 -0.3411 0.0397 0.078 Uiso 1 1 calc R . .
Cl5 Cl 0.2102(3) -0.2242(3) 0.3271(3) 0.0845(15) Uani 1 1 d U . .
Cl6 Cl 0.3766(3) -0.2351(5) 0.3416(3) 0.108(2) Uani 1 1 d U . .
C3A C 0.2728(15) -0.2680(15) 0.2933(13) 0.108(7) Uani 1 1 d U . .
H3A1 H 0.2460 -0.3306 0.2811 0.130 Uiso 1 1 calc R . .
H3A2 H 0.2668 -0.2580 0.2485 0.130 Uiso 1 1 calc R . .


_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
S1 C2 1.739(10) . ?
S1 C29 1.754(10) . ?
S2 C3 1.765(9) . ?
S2 C29 1.766(10) . ?
S3 C31 1.744(11) . ?
S3 C30 1.761(11) . ?
S4 C30 1.761(10) . ?
S4 C32 1.769(11) . ?
S5 C31 1.758(11) . ?
S5 C33 1.791(12) . ?
S6 C32 1.751(11) . ?
S6 C36 1.818(11) . ?
S7 C39 1.751(10) . ?
S7 C7 1.760(10) . ?
S8 C8 1.743(10) . ?
S8 C39 1.760(10) . ?
S9 C40 1.735(10) . ?
S9 C41 1.769(11) . ?
S10 C42 1.749(11) . ?
S10 C40 1.769(11) . ?
S11 C41 1.738(11) . ?
S11 C43 1.826(15) . ?
S12 C42 1.740(11) . ?
S12 C46 1.806(13) . ?
S13 C12 1.743(9) . ?
S13 C49 1.761(10) . ?
S14 C13 1.748(9) . ?
S14 C49 1.764(10) . ?
S15 C50 1.760(10) . ?
S15 C51 1.762(10) . ?
S16 C52 1.746(10) . ?
S16 C50 1.757(10) . ?
S17 C51 1.751(9) . ?
S17 C53 1.803(10) . ?
S18 C52 1.740(10) . ?
S18 C56 1.834(11) . ?
S19 C17 1.765(10) . ?
S19 C59 1.769(10) . ?
S20 C18 1.751(9) . ?
S20 C59 1.755(10) . ?
S21 C60 1.747(10) . ?
S21 C61 1.763(11) . ?
S22 C60 1.763(10) . ?
S22 C62 1.767(10) . ?
S23 C61 1.732(11) . ?
S23 C63 1.70(2) . ?
S24 C62 1.742(10) . ?
S24 C66 1.791(12) . ?
N1 C1 1.367(12) . ?
N1 C4 1.379(12) . ?
N1 H1 0.8800 . ?
N2 C6 1.378(12) . ?
N2 C9 1.383(12) . ?
N2 H2 0.8800 . ?
N3 C14 1.359(13) . ?
N3 C11 1.396(12) . ?
N3 H3 0.8800 . ?
N4 C16 1.374(12) . ?
N4 C19 1.382(12) . ?
N4 H4 0.8800 . ?
C1 C2 1.374(14) . ?
C1 C20 1.506(13) . ?
C2 C3 1.435(14) . ?
C3 C4 1.378(13) . ?
C4 C5 1.508(13) . ?
C5 C6 1.498(13) . ?
C5 C21 1.514(14) . ?
C5 C22 1.546(14) . ?
C6 C7 1.383(14) . ?
C7 C8 1.404(14) . ?
C8 C9 1.374(14) . ?
C9 C10 1.500(13) . ?
C10 C11 1.518(14) . ?
C10 C24 1.534(14) . ?
C10 C23 1.548(13) . ?
C11 C12 1.361(14) . ?
C12 C13 1.432(13) . ?
C13 C14 1.373(13) . ?
C14 C15 1.523(13) . ?
C15 C16 1.503(14) . ?
C15 C25 1.524(13) . ?
C15 C26 1.543(13) . ?
C16 C17 1.391(13) . ?
C17 C18 1.384(14) . ?
C18 C19 1.376(14) . ?
C19 C20 1.501(13) . ?
C20 C27 1.518(14) . ?
C20 C28 1.554(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.340(14) . ?
C31 C32 1.335(16) . ?
C33 C34 1.547(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.504(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.497(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.499(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.359(14) . ?
C41 C42 1.346(16) . ?
C43 C44 1.51(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.531(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.510(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.482(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.341(14) . ?
C51 C52 1.356(15) . ?
C53 C54 1.510(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.514(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.461(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.502(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.341(14) . ?
C61 C62 1.327(15) . ?
C63 C64 1.37(3) . ?
C63 C64A 1.37(3) . ?
C63 H63C 0.9601 . ?
C63 H63D 0.9600 . ?
C63 H63A 0.9599 . ?
C63 H63B 0.9600 . ?
C64 C65 1.59(3) . ?
C64 H63C 1.0258 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C64A C65A 1.58(3) . ?
C64A H63B 1.0064 . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66 C67 1.486(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.494(19) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O7 C85 1.267(17) . ?
O7 C84 1.319(15) . ?
O8 C84 1.205(13) . ?
O9 N7 1.237(12) . ?
O10 N7 1.210(13) . ?
O11 N8 1.217(12) . ?
O12 N8 1.207(12) . ?
N7 C79 1.450(14) . ?
N8 C81 1.483(13) . ?
C78 C79 1.368(16) . ?
C78 C83 1.371(15) . ?
C78 H78 0.9500 . ?
C79 C80 1.396(15) . ?
C80 C81 1.372(15) . ?
C80 H80 0.9500 . ?
C81 C82 1.358(15) . ?
C82 C83 1.388(14) . ?
C82 H82 0.9500 . ?
C83 C84 1.499(15) . ?
C85 C86A 1.501(9) . ?
C85 C86 1.512(9) . ?
C85 H85C 0.9600 . ?
C85 H85D 0.9600 . ?
C85 H85A 0.9599 . ?
C85 H85B 0.9599 . ?
C86 C86 1.537(10) 2 ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86D 1.1693 . ?
C86A C86A 1.535(10) 2 ?
C86A H85B 1.5522 . ?
C86A H86A 1.2233 . ?
C86A H86C 0.9601 . ?
C86A H86D 0.9600 . ?
O1 N5 1.228(11) . ?
O2 N5 1.213(11) . ?
O3 C75 1.205(12) . ?
O4 C75 1.340(12) . ?
O4 C76 1.452(12) . ?
O5 N6 1.216(11) . ?
O6 N6 1.231(11) . ?
N5 C70 1.469(13) . ?
N6 C72 1.460(13) . ?
C69 C74 1.373(14) . ?
C69 C70 1.387(14) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(14) . ?
C71 C72 1.378(14) . ?
C71 H71 0.9500 . ?
C72 C73 1.370(14) . ?
C73 C74 1.392(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.502(13) . ?
C76 C77 1.471(16) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C77 1.539(19) 2_656 ?
C77 H77A 0.9599 . ?
C77 H77B 0.9600 . ?
Cl1 C1A 1.70(2) . ?
Cl2 C1A 1.717(19) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
Cl3 C2A 1.743(17) . ?
Cl4 C2A 1.756(17) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
Cl5 C3A 1.73(2) . ?
Cl6 C3A 1.61(2) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?

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
C2 S1 C29 94.2(5) . . ?
C3 S2 C29 93.4(5) . . ?
C31 S3 C30 95.2(5) . . ?
C30 S4 C32 95.0(5) . . ?
C31 S5 C33 103.7(5) . . ?
C32 S6 C36 101.0(5) . . ?
C39 S7 C7 93.6(5) . . ?
C8 S8 C39 94.0(5) . . ?
C40 S9 C41 95.3(5) . . ?
C42 S10 C40 94.9(5) . . ?
C41 S11 C43 102.4(6) . . ?
C42 S12 C46 99.4(4) . . ?
C12 S13 C49 94.0(3) . . ?
C13 S14 C49 94.0(3) . . ?
C50 S15 C51 94.7(4) . . ?
C52 S16 C50 95.3(5) . . ?
C51 S17 C53 100.5(5) . . ?
C52 S18 C56 103.8(5) . . ?
C17 S19 C59 92.8(3) . . ?
C18 S20 C59 93.7(3) . . ?
C60 S21 C61 95.5(5) . . ?
C60 S22 C62 94.5(5) . . ?
C61 S23 C63 106.4(8) . . ?
C62 S24 C66 104.1(5) . . ?
C1 N1 C4 112.4(8) . . ?
C1 N1 H1 123.8 . . ?
C4 N1 H1 123.8 . . ?
C6 N2 C9 112.5(8) . . ?
C6 N2 H2 123.7 . . ?
C9 N2 H2 123.7 . . ?
C14 N3 C11 111.0(8) . . ?
C14 N3 H3 124.5 . . ?
C11 N3 H3 124.5 . . ?
C16 N4 C19 112.1(8) . . ?
C16 N4 H4 123.9 . . ?
C19 N4 H4 123.9 . . ?
N1 C1 C2 106.2(8) . . ?
N1 C1 C20 121.0(8) . . ?
C2 C1 C20 132.8(9) . . ?
C1 C2 C3 107.7(9) . . ?
C1 C2 S1 135.6(8) . . ?
C3 C2 S1 116.5(7) . . ?
C4 C3 C2 108.1(8) . . ?
C4 C3 S2 135.6(8) . . ?
C2 C3 S2 116.2(7) . . ?
C3 C4 N1 105.5(8) . . ?
C3 C4 C5 134.4(9) . . ?
N1 C4 C5 120.0(8) . . ?
C6 C5 C4 108.2(8) . . ?
C6 C5 C21 109.9(8) . . ?
C4 C5 C21 110.1(8) . . ?
C6 C5 C22 110.0(8) . . ?
C4 C5 C22 109.8(8) . . ?
C21 C5 C22 109.0(8) . . ?
N2 C6 C7 104.9(8) . . ?
N2 C6 C5 120.8(8) . . ?
C7 C6 C5 134.3(9) . . ?
C6 C7 C8 108.5(8) . . ?
C6 C7 S7 134.4(8) . . ?
C8 C7 S7 117.1(7) . . ?
C9 C8 C7 109.2(8) . . ?
C9 C8 S8 133.4(8) . . ?
C7 C8 S8 117.2(7) . . ?
C8 C9 N2 104.8(8) . . ?
C8 C9 C10 134.3(9) . . ?
N2 C9 C10 120.9(8) . . ?
C9 C10 C11 108.9(8) . . ?
C9 C10 C24 109.8(8) . . ?
C11 C10 C24 110.1(8) . . ?
C9 C10 C23 108.9(8) . . ?
C11 C10 C23 110.2(8) . . ?
C24 C10 C23 108.9(8) . . ?
C12 C11 N3 106.5(8) . . ?
C12 C11 C10 132.9(9) . . ?
N3 C11 C10 120.7(8) . . ?
C11 C12 C13 107.8(8) . . ?
C11 C12 S13 135.0(8) . . ?
C13 C12 S13 117.2(7) . . ?
C14 C13 C12 107.9(8) . . ?
C14 C13 S14 135.4(8) . . ?
C12 C13 S14 116.5(7) . . ?
N3 C14 C13 106.8(8) . . ?
N3 C14 C15 120.2(8) . . ?
C13 C14 C15 133.0(9) . . ?
C16 C15 C14 108.8(8) . . ?
C16 C15 C25 110.9(8) . . ?
C14 C15 C25 109.4(8) . . ?
C16 C15 C26 110.2(8) . . ?
C14 C15 C26 109.7(8) . . ?
C25 C15 C26 107.9(8) . . ?
N4 C16 C17 104.3(8) . . ?
N4 C16 C15 120.7(8) . . ?
C17 C16 C15 134.9(9) . . ?
C18 C17 C16 109.5(8) . . ?
C18 C17 S19 117.4(7) . . ?
C16 C17 S19 133.0(8) . . ?
C19 C18 C17 108.5(8) . . ?
C19 C18 S20 134.5(8) . . ?
C17 C18 S20 116.7(7) . . ?
C18 C19 N4 105.4(8) . . ?
C18 C19 C20 134.2(9) . . ?
N4 C19 C20 120.4(8) . . ?
C19 C20 C1 109.4(8) . . ?
C19 C20 C27 110.2(8) . . ?
C1 C20 C27 110.4(8) . . ?
C19 C20 C28 109.8(8) . . ?
C1 C20 C28 108.2(8) . . ?
C27 C20 C28 108.8(8) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 S1 120.6(8) . . ?
C30 C29 S2 122.7(8) . . ?
S1 C29 S2 116.5(5) . . ?
C29 C30 S3 119.9(8) . . ?
C29 C30 S4 126.1(8) . . ?
S3 C30 S4 113.9(5) . . ?
C32 C31 S3 118.2(9) . . ?
C32 C31 S5 122.1(9) . . ?
S3 C31 S5 119.6(7) . . ?
C31 C32 S6 125.6(9) . . ?
C31 C32 S4 116.7(8) . . ?
S6 C32 S4 117.6(7) . . ?
C34 C33 S5 115.5(8) . . ?
C34 C33 H33A 108.4 . . ?
S5 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
S5 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 111.1(10) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 S6 114.4(8) . . ?
C37 C36 H36A 108.7 . . ?
S6 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
S6 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 111.0(10) . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 S7 123.4(8) . . ?
C40 C39 S8 119.0(8) . . ?
S7 C39 S8 117.6(6) . . ?
C39 C40 S9 126.1(8) . . ?
C39 C40 S10 119.1(8) . . ?
S9 C40 S10 114.8(6) . . ?
C42 C41 S11 123.6(9) . . ?
C42 C41 S9 116.7(8) . . ?
S11 C41 S9 119.5(7) . . ?
C41 C42 S12 126.1(8) . . ?
C41 C42 S10 117.6(8) . . ?
S12 C42 S10 116.2(7) . . ?
C44 C43 S11 114.2(10) . . ?
C44 C43 H43A 108.7 . . ?
S11 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
S11 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 112.2(14) . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 S12 114.9(8) . . ?
C47 C46 H46A 108.5 . . ?
S12 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
S12 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C48 C47 C46 112.6(11) . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 S13 119.6(8) . . ?
C50 C49 S14 123.2(8) . . ?
S13 C49 S14 117.2(5) . . ?
C49 C50 S16 123.9(8) . . ?
C49 C50 S15 121.4(8) . . ?
S16 C50 S15 114.5(5) . . ?
C52 C51 S17 127.1(8) . . ?
C52 C51 S15 117.1(7) . . ?
S17 C51 S15 115.4(6) . . ?
C51 C52 S18 120.9(7) . . ?
C51 C52 S16 117.2(8) . . ?
S18 C52 S16 121.5(6) . . ?
C54 C53 S17 115.4(7) . . ?
C54 C53 H53A 108.4 . . ?
S17 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
S17 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 C55 112.8(9) . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 S18 115.6(8) . . ?
C57 C56 H56A 108.4 . . ?
S18 C56 H56A 108.4 . . ?
C57 C56 H56B 108.4 . . ?
S18 C56 H56B 108.4 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 C58 111.5(11) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 S20 123.1(8) . . ?
C60 C59 S19 120.9(8) . . ?
S20 C59 S19 115.7(5) . . ?
C59 C60 S21 124.5(8) . . ?
C59 C60 S22 121.9(8) . . ?
S21 C60 S22 113.6(5) . . ?
C62 C61 S23 126.5(9) . . ?
C62 C61 S21 116.6(8) . . ?
S23 C61 S21 116.9(6) . . ?
C61 C62 S24 123.8(8) . . ?
C61 C62 S22 117.7(8) . . ?
S24 C62 S22 118.0(6) . . ?
C64 C63 S23 120.9(14) . . ?
C64A C63 S23 122.4(16) . . ?
C64A C63 H63C 107.6 . . ?
S23 C63 H63C 107.5 . . ?
C64A C63 H63D 105.7 . . ?
S23 C63 H63D 105.8 . . ?
H63C C63 H63D 106.9 . . ?
C64 C63 H63A 106.8 . . ?
S23 C63 H63A 106.4 . . ?
C64 C63 H63B 107.3 . . ?
S23 C63 H63B 107.6 . . ?
H63A C63 H63B 107.1 . . ?
C63 C64 C65 114.8(18) . . ?
C65 C64 H63C 100.0 . . ?
C63 C64 H64A 108.6 . . ?
C65 C64 H64A 108.5 . . ?
C63 C64 H64B 108.6 . . ?
C65 C64 H64B 108.5 . . ?
H64A C64 H64B 107.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.4 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C64A C65A 116(2) . . ?
C63 C64A H64C 108.1 . . ?
C65A C64A H64C 108.1 . . ?
C63 C64A H64D 108.6 . . ?
C65A C64A H64D 108.4 . . ?
H64C C64A H64D 107.4 . . ?
C64A C65A H65D 109.5 . . ?
C64A C65A H65E 109.6 . . ?
H65D C65A H65E 109.5 . . ?
C64A C65A H65F 109.3 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C67 C66 S24 108.2(9) . . ?
C67 C66 H66A 110.1 . . ?
S24 C66 H66A 110.1 . . ?
C67 C66 H66B 110.1 . . ?
S24 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
C66 C67 C68 114.6(11) . . ?
C66 C67 H67A 108.6 . . ?
C68 C67 H67A 108.6 . . ?
C66 C67 H67B 108.6 . . ?
C68 C67 H67B 108.6 . . ?
H67A C67 H67B 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C85 O7 C84 109.9(11) . . ?
O10 N7 O9 123.9(10) . . ?
O10 N7 C79 117.8(10) . . ?
O9 N7 C79 118.2(10) . . ?
O12 N8 O11 125.0(9) . . ?
O12 N8 C81 118.4(9) . . ?
O11 N8 C81 116.6(9) . . ?
C79 C78 C83 119.3(10) . . ?
C79 C78 H78 120.3 . . ?
C83 C78 H78 120.3 . . ?
C78 C79 C80 121.5(10) . . ?
C78 C79 N7 119.7(10) . . ?
C80 C79 N7 118.7(10) . . ?
C81 C80 C79 117.0(10) . . ?
C81 C80 H80 121.5 . . ?
C79 C80 H80 121.5 . . ?
C82 C81 C80 122.9(10) . . ?
C82 C81 N8 119.3(9) . . ?
C80 C81 N8 117.8(9) . . ?
C81 C82 C83 118.6(10) . . ?
C81 C82 H82 120.7 . . ?
C83 C82 H82 120.7 . . ?
C78 C83 C82 120.5(10) . . ?
C78 C83 C84 119.0(10) . . ?
C82 C83 C84 120.4(10) . . ?
O8 C84 O7 124.1(11) . . ?
O8 C84 C83 123.9(12) . . ?
O7 C84 C83 111.9(9) . . ?
O7 C85 C86A 118.8(18) . . ?
O7 C85 C86 117.4(16) . . ?
O7 C85 H85C 109.5 . . ?
C86A C85 H85C 109.1 . . ?
O7 C85 H85D 106.6 . . ?
C86A C85 H85D 104.6 . . ?
H85C C85 H85D 107.6 . . ?
O7 C85 H85A 108.7 . . ?
C86 C85 H85A 108.1 . . ?
O7 C85 H85B 107.3 . . ?
C86 C85 H85B 107.1 . . ?
H85A C85 H85B 107.8 . . ?
C85 C86 C86 105.4(9) . 2 ?
C85 C86 H86A 109.1 . . ?
C86 C86 H86A 111.3 2 . ?
C85 C86 H86B 110.6 . . ?
C86 C86 H86B 111.5 2 . ?
H86A C86 H86B 108.9 . . ?
C85 C86A C86A 106.4(9) . 2 ?
C85 C86A H86C 112.9 . . ?
C86A C86A H86C 112.5 2 . ?
C85 C86A H86D 107.3 . . ?
C86A C86A H86D 108.8 2 . ?
H86C C86A H86D 108.7 . . ?
C75 O4 C76 116.5(8) . . ?
O2 N5 O1 123.5(9) . . ?
O2 N5 C70 118.4(9) . . ?
O1 N5 C70 118.1(8) . . ?
O5 N6 O6 123.7(9) . . ?
O5 N6 C72 118.5(9) . . ?
O6 N6 C72 117.8(8) . . ?
C74 C69 C70 117.8(9) . . ?
C74 C69 H69 121.1 . . ?
C70 C69 H69 121.1 . . ?
C71 C70 C69 123.4(9) . . ?
C71 C70 N5 117.3(9) . . ?
C69 C70 N5 119.3(9) . . ?
C72 C71 C70 116.3(9) . . ?
C72 C71 H71 121.8 . . ?
C70 C71 H71 121.9 . . ?
C73 C72 C71 122.8(9) . . ?
C73 C72 N6 118.5(9) . . ?
C71 C72 N6 118.7(9) . . ?
C72 C73 C74 118.9(9) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 H73 120.6 . . ?
C69 C74 C73 120.9(9) . . ?
C69 C74 C75 118.0(9) . . ?
C73 C74 C75 121.0(9) . . ?
O3 C75 O4 124.2(9) . . ?
O3 C75 C74 125.3(9) . . ?
O4 C75 C74 110.6(8) . . ?
O4 C76 C77 112.0(9) . . ?
O4 C76 H76A 109.2 . . ?
C77 C76 H76A 109.2 . . ?
O4 C76 H76B 109.2 . . ?
C77 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C76 C77 C77 111.8(12) . 2_656 ?
C76 C77 H77A 109.6 . . ?
C77 C77 H77A 109.4 2_656 . ?
C76 C77 H77B 109.1 . . ?
C77 C77 H77B 108.9 2_656 . ?
H77A C77 H77B 108.0 . . ?
Cl1 C1A Cl2 117.6(11) . . ?
Cl1 C1A H1A1 107.9 . . ?
Cl2 C1A H1A1 107.9 . . ?
Cl1 C1A H1A2 107.9 . . ?
Cl2 C1A H1A2 107.9 . . ?
H1A1 C1A H1A2 107.2 . . ?
Cl3 C2A Cl4 111.4(9) . . ?
Cl3 C2A H2A1 109.3 . . ?
Cl4 C2A H2A1 109.3 . . ?
Cl3 C2A H2A2 109.4 . . ?
Cl4 C2A H2A2 109.4 . . ?
H2A1 C2A H2A2 108.0 . . ?
Cl6 C3A Cl5 118.5(14) . . ?
Cl6 C3A H3A1 107.7 . . ?
Cl5 C3A H3A1 107.7 . . ?
Cl6 C3A H3A2 107.7 . . ?
Cl5 C3A H3A2 107.7 . . ?
H3A1 C3A H3A2 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -1.2(11) . . . . ?
C4 N1 C1 C20 179.6(8) . . . . ?
N1 C1 C2 C3 1.5(11) . . . . ?
C20 C1 C2 C3 -179.4(10) . . . . ?
N1 C1 C2 S1 -173.7(9) . . . . ?
C20 C1 C2 S1 5.4(19) . . . . ?
C29 S1 C2 C1 -173.2(11) . . . . ?
C29 S1 C2 C3 12.0(8) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
S1 C2 C3 C4 174.9(7) . . . . ?
C1 C2 C3 S2 -178.5(7) . . . . ?
S1 C2 C3 S2 -2.2(10) . . . . ?
C29 S2 C3 C4 175.1(11) . . . . ?
C29 S2 C3 C2 -8.7(8) . . . . ?
C2 C3 C4 N1 0.6(10) . . . . ?
S2 C3 C4 N1 176.9(8) . . . . ?
C2 C3 C4 C5 -177.2(10) . . . . ?
S2 C3 C4 C5 -0.8(18) . . . . ?
C1 N1 C4 C3 0.4(11) . . . . ?
C1 N1 C4 C5 178.5(8) . . . . ?
C3 C4 C5 C6 -122.5(11) . . . . ?
N1 C4 C5 C6 60.1(11) . . . . ?
C3 C4 C5 C21 117.5(12) . . . . ?
N1 C4 C5 C21 -60.0(11) . . . . ?
C3 C4 C5 C22 -2.5(15) . . . . ?
N1 C4 C5 C22 -180.0(8) . . . . ?
C9 N2 C6 C7 0.2(11) . . . . ?
C9 N2 C6 C5 178.8(8) . . . . ?
C4 C5 C6 N2 58.0(11) . . . . ?
C21 C5 C6 N2 178.2(8) . . . . ?
C22 C5 C6 N2 -61.9(11) . . . . ?
C4 C5 C6 C7 -123.9(11) . . . . ?
C21 C5 C6 C7 -3.7(15) . . . . ?
C22 C5 C6 C7 116.2(12) . . . . ?
N2 C6 C7 C8 -1.2(11) . . . . ?
C5 C6 C7 C8 -179.5(10) . . . . ?
N2 C6 C7 S7 177.0(8) . . . . ?
C5 C6 C7 S7 -1.3(18) . . . . ?
C39 S7 C7 C6 178.7(10) . . . . ?
C39 S7 C7 C8 -3.2(8) . . . . ?
C6 C7 C8 C9 1.8(11) . . . . ?
S7 C7 C8 C9 -176.7(7) . . . . ?
C6 C7 C8 S8 177.4(7) . . . . ?
S7 C7 C8 S8 -1.1(11) . . . . ?
C39 S8 C8 C9 179.1(11) . . . . ?
C39 S8 C8 C7 4.8(8) . . . . ?
C7 C8 C9 N2 -1.6(11) . . . . ?
S8 C8 C9 N2 -176.2(8) . . . . ?
C7 C8 C9 C10 -179.8(10) . . . . ?
S8 C8 C9 C10 5.6(18) . . . . ?
C6 N2 C9 C8 0.9(11) . . . . ?
C6 N2 C9 C10 179.4(8) . . . . ?
C8 C9 C10 C11 118.3(12) . . . . ?
N2 C9 C10 C11 -59.6(11) . . . . ?
C8 C9 C10 C24 -2.3(15) . . . . ?
N2 C9 C10 C24 179.8(8) . . . . ?
C8 C9 C10 C23 -121.5(12) . . . . ?
N2 C9 C10 C23 60.6(12) . . . . ?
C14 N3 C11 C12 1.0(11) . . . . ?
C14 N3 C11 C10 -179.4(8) . . . . ?
C9 C10 C11 C12 123.7(11) . . . . ?
C24 C10 C11 C12 -115.9(11) . . . . ?
C23 C10 C11 C12 4.3(15) . . . . ?
C9 C10 C11 N3 -55.9(11) . . . . ?
C24 C10 C11 N3 64.5(11) . . . . ?
C23 C10 C11 N3 -175.3(8) . . . . ?
N3 C11 C12 C13 -0.6(10) . . . . ?
C10 C11 C12 C13 179.8(10) . . . . ?
N3 C11 C12 S13 -177.2(8) . . . . ?
C10 C11 C12 S13 3.1(17) . . . . ?
C49 S13 C12 C11 -178.3(10) . . . . ?
C49 S13 C12 C13 5.3(7) . . . . ?
C11 C12 C13 C14 0.0(11) . . . . ?
S13 C12 C13 C14 177.4(7) . . . . ?
C11 C12 C13 S14 -176.6(7) . . . . ?
S13 C12 C13 S14 0.8(10) . . . . ?
C49 S14 C13 C14 178.3(10) . . . . ?
C49 S14 C13 C12 -6.4(7) . . . . ?
C11 N3 C14 C13 -0.9(11) . . . . ?
C11 N3 C14 C15 179.7(8) . . . . ?
C12 C13 C14 N3 0.5(11) . . . . ?
S14 C13 C14 N3 176.2(8) . . . . ?
C12 C13 C14 C15 179.8(10) . . . . ?
S14 C13 C14 C15 -4.6(18) . . . . ?
N3 C14 C15 C16 57.4(11) . . . . ?
C13 C14 C15 C16 -121.8(12) . . . . ?
N3 C14 C15 C25 178.6(9) . . . . ?
C13 C14 C15 C25 -0.5(15) . . . . ?
N3 C14 C15 C26 -63.2(11) . . . . ?
C13 C14 C15 C26 117.7(12) . . . . ?
C19 N4 C16 C17 0.6(11) . . . . ?
C19 N4 C16 C15 177.7(8) . . . . ?
C14 C15 C16 N4 57.1(12) . . . . ?
C25 C15 C16 N4 -63.3(11) . . . . ?
C26 C15 C16 N4 177.3(8) . . . . ?
C14 C15 C16 C17 -126.9(12) . . . . ?
C25 C15 C16 C17 112.8(12) . . . . ?
C26 C15 C16 C17 -6.6(16) . . . . ?
N4 C16 C17 C18 -0.7(11) . . . . ?
C15 C16 C17 C18 -177.2(10) . . . . ?
N4 C16 C17 S19 175.9(8) . . . . ?
C15 C16 C17 S19 -0.6(18) . . . . ?
C59 S19 C17 C18 -9.7(8) . . . . ?
C59 S19 C17 C16 173.9(10) . . . . ?
C16 C17 C18 C19 0.5(11) . . . . ?
S19 C17 C18 C19 -176.7(7) . . . . ?
C16 C17 C18 S20 175.2(7) . . . . ?
S19 C17 C18 S20 -1.9(11) . . . . ?
C59 S20 C18 C19 -174.4(10) . . . . ?
C59 S20 C18 C17 12.6(8) . . . . ?
C17 C18 C19 N4 -0.1(11) . . . . ?
S20 C18 C19 N4 -173.5(8) . . . . ?
C17 C18 C19 C20 178.6(10) . . . . ?
S20 C18 C19 C20 5.2(18) . . . . ?
C16 N4 C19 C18 -0.3(11) . . . . ?
C16 N4 C19 C20 -179.3(8) . . . . ?
C18 C19 C20 C1 124.1(11) . . . . ?
N4 C19 C20 C1 -57.3(11) . . . . ?
C18 C19 C20 C27 -114.3(12) . . . . ?
N4 C19 C20 C27 64.2(11) . . . . ?
C18 C19 C20 C28 5.5(15) . . . . ?
N4 C19 C20 C28 -176.0(8) . . . . ?
N1 C1 C20 C19 -56.7(12) . . . . ?
C2 C1 C20 C19 124.4(11) . . . . ?
N1 C1 C20 C27 -178.1(9) . . . . ?
C2 C1 C20 C27 3.0(15) . . . . ?
N1 C1 C20 C28 62.9(11) . . . . ?
C2 C1 C20 C28 -116.0(12) . . . . ?
C2 S1 C29 C30 167.3(9) . . . . ?
C2 S1 C29 S2 -18.3(6) . . . . ?
C3 S2 C29 C30 -168.5(9) . . . . ?
C3 S2 C29 S1 17.2(6) . . . . ?
S1 C29 C30 S3 0.4(12) . . . . ?
S2 C29 C30 S3 -173.6(6) . . . . ?
S1 C29 C30 S4 178.7(6) . . . . ?
S2 C29 C30 S4 4.7(14) . . . . ?
C31 S3 C30 C29 -172.1(9) . . . . ?
C31 S3 C30 S4 9.4(7) . . . . ?
C32 S4 C30 C29 171.6(10) . . . . ?
C32 S4 C30 S3 -10.1(7) . . . . ?
C30 S3 C31 C32 -4.8(10) . . . . ?
C30 S3 C31 S5 -179.8(7) . . . . ?
C33 S5 C31 C32 170.8(10) . . . . ?
C33 S5 C31 S3 -14.3(8) . . . . ?
S3 C31 C32 S6 -179.1(6) . . . . ?
S5 C31 C32 S6 -4.1(15) . . . . ?
S3 C31 C32 S4 -1.7(13) . . . . ?
S5 C31 C32 S4 173.3(6) . . . . ?
C36 S6 C32 C31 105.8(11) . . . . ?
C36 S6 C32 S4 -71.5(7) . . . . ?
C30 S4 C32 C31 7.2(10) . . . . ?
C30 S4 C32 S6 -175.2(6) . . . . ?
C31 S5 C33 C34 -77.4(9) . . . . ?
S5 C33 C34 C35 -167.4(8) . . . . ?
C32 S6 C36 C37 -64.4(9) . . . . ?
S6 C36 C37 C38 -178.5(9) . . . . ?
C7 S7 C39 C40 -172.2(9) . . . . ?
C7 S7 C39 S8 6.7(7) . . . . ?
C8 S8 C39 C40 171.8(9) . . . . ?
C8 S8 C39 S7 -7.2(7) . . . . ?
S7 C39 C40 S9 -1.2(14) . . . . ?
S8 C39 C40 S9 180.0(6) . . . . ?
S7 C39 C40 S10 177.6(6) . . . . ?
S8 C39 C40 S10 -1.3(12) . . . . ?
C41 S9 C40 C39 -172.8(10) . . . . ?
C41 S9 C40 S10 8.4(7) . . . . ?
C42 S10 C40 C39 172.8(9) . . . . ?
C42 S10 C40 S9 -8.3(7) . . . . ?
C43 S11 C41 C42 136.6(11) . . . . ?
C43 S11 C41 S9 -48.2(8) . . . . ?
C40 S9 C41 C42 -5.2(10) . . . . ?
C40 S9 C41 S11 179.2(7) . . . . ?
S11 C41 C42 S12 -2.3(15) . . . . ?
S9 C41 C42 S12 -177.7(6) . . . . ?
S11 C41 C42 S10 175.5(6) . . . . ?
S9 C41 C42 S10 0.2(12) . . . . ?
C46 S12 C42 C41 -124.4(10) . . . . ?
C46 S12 C42 S10 57.7(7) . . . . ?
C40 S10 C42 C41 4.8(10) . . . . ?
C40 S10 C42 S12 -177.1(7) . . . . ?
C41 S11 C43 C44 -64.2(10) . . . . ?
S11 C43 C44 C45 176.2(10) . . . . ?
C42 S12 C46 C47 55.7(9) . . . . ?
S12 C46 C47 C48 -177.4(11) . . . . ?
C12 S13 C49 C50 171.4(8) . . . . ?
C12 S13 C49 S14 -9.8(5) . . . . ?
C13 S14 C49 C50 -171.2(9) . . . . ?
C13 S14 C49 S13 10.2(5) . . . . ?
S13 C49 C50 S16 177.8(5) . . . . ?
S14 C49 C50 S16 -0.9(14) . . . . ?
S13 C49 C50 S15 3.3(12) . . . . ?
S14 C49 C50 S15 -175.4(5) . . . . ?
C52 S16 C50 C49 175.3(9) . . . . ?
C52 S16 C50 S15 -9.8(6) . . . . ?
C51 S15 C50 C49 -174.5(9) . . . . ?
C51 S15 C50 S16 10.5(6) . . . . ?
C53 S17 C51 C52 -70.7(10) . . . . ?
C53 S17 C51 S15 102.4(6) . . . . ?
C50 S15 C51 C52 -7.5(9) . . . . ?
C50 S15 C51 S17 178.7(6) . . . . ?
S17 C51 C52 S18 1.4(14) . . . . ?
S15 C51 C52 S18 -171.7(5) . . . . ?
S17 C51 C52 S16 174.9(6) . . . . ?
S15 C51 C52 S16 1.8(11) . . . . ?
C56 S18 C52 C51 -151.4(9) . . . . ?
C56 S18 C52 S16 35.3(7) . . . . ?
C50 S16 C52 C51 4.9(9) . . . . ?
C50 S16 C52 S18 178.3(6) . . . . ?
C51 S17 C53 C54 -49.6(9) . . . . ?
S17 C53 C54 C55 -175.7(8) . . . . ?
C52 S18 C56 C57 -94.6(9) . . . . ?
S18 C56 C57 C58 -177.9(9) . . . . ?
C18 S20 C59 C60 167.3(9) . . . . ?
C18 S20 C59 S19 -19.4(5) . . . . ?
C17 S19 C59 C60 -168.1(8) . . . . ?
C17 S19 C59 S20 18.4(5) . . . . ?
S20 C59 C60 S21 175.9(6) . . . . ?
S19 C59 C60 S21 2.9(13) . . . . ?
S20 C59 C60 S22 -2.5(13) . . . . ?
S19 C59 C60 S22 -175.5(5) . . . . ?
C61 S21 C60 C59 167.1(10) . . . . ?
C61 S21 C60 S22 -14.4(7) . . . . ?
C62 S22 C60 C59 -167.0(9) . . . . ?
C62 S22 C60 S21 14.5(7) . . . . ?
C63 S23 C61 C62 88.3(13) . . . . ?
C63 S23 C61 S21 -93.1(9) . . . . ?
C60 S21 C61 C62 8.6(10) . . . . ?
C60 S21 C61 S23 -170.1(7) . . . . ?
S23 C61 C62 S24 -9.3(17) . . . . ?
S21 C61 C62 S24 172.1(7) . . . . ?
S23 C61 C62 S22 179.0(7) . . . . ?
S21 C61 C62 S22 0.5(14) . . . . ?
C66 S24 C62 C61 153.2(11) . . . . ?
C66 S24 C62 S22 -35.2(8) . . . . ?
C60 S22 C62 C61 -9.1(10) . . . . ?
C60 S22 C62 S24 178.7(7) . . . . ?
C61 S23 C63 C64 -65.6(18) . . . . ?
C61 S23 C63 C64A 8(3) . . . . ?
C64A C63 C64 C65 83(2) . . . . ?
S23 C63 C64 C65 -164.8(18) . . . . ?
C64 C63 C64A C65A -57(3) . . . . ?
S23 C63 C64A C65A -167(2) . . . . ?
C62 S24 C66 C67 -169.9(9) . . . . ?
S24 C66 C67 C68 -171.3(11) . . . . ?
C83 C78 C79 C80 -1.3(16) . . . . ?
C83 C78 C79 N7 -179.5(10) . . . . ?
O10 N7 C79 C78 -172.4(11) . . . . ?
O9 N7 C79 C78 5.0(16) . . . . ?
O10 N7 C79 C80 9.4(16) . . . . ?
O9 N7 C79 C80 -173.2(10) . . . . ?
C78 C79 C80 C81 0.1(17) . . . . ?
N7 C79 C80 C81 178.2(10) . . . . ?
C79 C80 C81 C82 2.2(17) . . . . ?
C79 C80 C81 N8 -176.7(10) . . . . ?
O12 N8 C81 C82 -173.5(11) . . . . ?
O11 N8 C81 C82 5.2(15) . . . . ?
O12 N8 C81 C80 5.4(16) . . . . ?
O11 N8 C81 C80 -175.8(10) . . . . ?
C80 C81 C82 C83 -3.1(17) . . . . ?
N8 C81 C82 C83 175.8(9) . . . . ?
C79 C78 C83 C82 0.4(16) . . . . ?
C79 C78 C83 C84 179.8(10) . . . . ?
C81 C82 C83 C78 1.7(16) . . . . ?
C81 C82 C83 C84 -177.7(10) . . . . ?
C85 O7 C84 O8 8(2) . . . . ?
C85 O7 C84 C83 -169.8(14) . . . . ?
C78 C83 C84 O8 -4.0(17) . . . . ?
C82 C83 C84 O8 175.4(11) . . . . ?
C78 C83 C84 O7 173.9(10) . . . . ?
C82 C83 C84 O7 -6.7(15) . . . . ?
C84 O7 C85 C86A -128(2) . . . . ?
C84 O7 C85 C86 -167(2) . . . . ?
O7 C85 C86 C86 146(2) . . . 2 ?
C86A C85 C86 C86 44(3) . . . 2 ?
O7 C85 C86A C86A -142(3) . . . 2 ?
C86 C85 C86A C86A -44(3) . . . 2 ?
C74 C69 C70 C71 -1.5(15) . . . . ?
C74 C69 C70 N5 180.0(9) . . . . ?
O2 N5 C70 C71 5.0(14) . . . . ?
O1 N5 C70 C71 -175.8(9) . . . . ?
O2 N5 C70 C69 -176.4(10) . . . . ?
O1 N5 C70 C69 2.8(13) . . . . ?
C69 C70 C71 C72 2.0(15) . . . . ?
N5 C70 C71 C72 -179.4(8) . . . . ?
C70 C71 C72 C73 -1.9(14) . . . . ?
C70 C71 C72 N6 179.0(8) . . . . ?
O5 N6 C72 C73 5.8(13) . . . . ?
O6 N6 C72 C73 -173.7(9) . . . . ?
O5 N6 C72 C71 -175.2(9) . . . . ?
O6 N6 C72 C71 5.4(13) . . . . ?
C71 C72 C73 C74 1.3(15) . . . . ?
N6 C72 C73 C74 -179.7(8) . . . . ?
C70 C69 C74 C73 0.8(14) . . . . ?
C70 C69 C74 C75 177.0(9) . . . . ?
C72 C73 C74 C69 -0.7(14) . . . . ?
C72 C73 C74 C75 -176.9(9) . . . . ?
C76 O4 C75 O3 -1.3(15) . . . . ?
C76 O4 C75 C74 179.6(9) . . . . ?
C69 C74 C75 O3 8.5(15) . . . . ?
C73 C74 C75 O3 -175.2(10) . . . . ?
C69 C74 C75 O4 -172.5(9) . . . . ?
C73 C74 C75 O4 3.8(13) . . . . ?
C75 O4 C76 C77 83.1(11) . . . . ?
O4 C76 C77 C77 179.3(10) . . . 2_656 ?

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
N1 H1 O8 0.88 2.01 2.880(8) 171 .
N2 H2 O1 0.88 2.15 3.002(8) 162 .
N3 H3 O9 0.88 2.25 3.072(8) 155 .
N4 H4 O3 0.88 2.12 2.971(8) 161 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.182
_database_code_depnum_ccdc_archive 'CCDC 988772'
