# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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#
data_I
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H30 N4 O2, C7 H4 N O3 S, C H Cl3'
_chemical_formula_sum            'C41 H35 Cl3 N5 O5 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         816.15

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   37.8858(15)
_cell_length_b                   13.3212(6)
_cell_length_c                   15.7766(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.541(2)
_cell_angle_gamma                90
_cell_volume                     7801.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3384

_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_T_max  0.7452
_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            56329
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_sigmaI/netI    0.1710
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       9

_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.
;

_reflns_number_total             13831
_reflns_number_gt                5337
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1738
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_restrained_S_all      0.846
_refine_ls_number_reflns         13831
_refine_ls_number_parameters     984
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.817
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX2 (Bruker)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S2 0.68541(3) 0.37574(11) 0.23599(8) 0.0371(4) Uani d . 1 . .
S S1 0.81589(4) 0.11184(11) 0.32016(8) 0.0402(4) Uani d . 1 . .
Cl Cl5 0.72759(7) 0.81614(18) 0.21037(18) 0.1490(11) Uani d . 1 . .
Cl Cl4 0.69342(4) 1.00719(15) 0.20609(11) 0.0851(6) Uani d . 1 . .
Cl Cl6 0.74696(6) 0.9689(2) 0.10524(13) 0.1410(10) Uani d . 1 . .
O O2 -0.04435(11) 0.6940(4) 0.4383(3) 0.0921(17) Uani d . 1 . .
O O8 0.64758(10) 0.5279(3) 0.3886(2) 0.0553(11) Uani d . 1 . .
O O10 0.71807(8) 0.4082(3) 0.20989(19) 0.0450(10) Uani d . 1 . .
O O9 0.66242(9) 0.3147(3) 0.1737(2) 0.0564(11) Uani d . 1 . .
N N10 0.66410(10) 0.4705(3) 0.2645(2) 0.0407(11) Uani d . 1 . .
N N5 0.65249(10) 0.6258(3) 0.1470(2) 0.0360(11) Uani d . 1 . .
C C59 0.60803(13) 1.1349(4) 0.1892(3) 0.0345(13) Uani d . 1 . .
H H59 0.6301 1.1573 0.2235 0.041 Uiso calc R 1 . .
O O3 0.50187(9) 1.2621(3) 0.0378(2) 0.0496(10) Uani d . 1 . .
H H3A 0.4835 1.2743 0.0584 0.074 Uiso calc R 1 . .
O O4 0.46161(11) 1.2025(4) -0.0705(3) 0.0882(16) Uani d . 1 . .
C C50 0.54567(14) 0.9949(5) 0.4461(3) 0.0572(16) Uiso d . 1 . .
H H50A 0.5235 0.9691 0.4629 0.069 Uiso calc R 1 . .
H H50B 0.5399 1.0596 0.4156 0.069 Uiso calc R 1 . .
O O7 0.83923(9) 0.1517(3) 0.3960(2) 0.0532(11) Uani d . 1 . .
O O6 0.78128(9) 0.0785(3) 0.3349(2) 0.0508(10) Uani d . 1 . .
O O5 0.85612(10) 0.0045(3) 0.1487(2) 0.0586(11) Uani d . 1 . .
N N4 0.08720(10) 0.4537(3) 0.8410(2) 0.0339(10) Uani d . 1 . .
C C13 0.09528(12) 0.3683(4) 0.7981(3) 0.0301(12) Uani d . 1 . .
C C14 0.11641(12) 0.3572(4) 0.7355(3) 0.0331(13) Uani d . 1 . .
N N2 0.13817(10) 0.3003(3) 0.5665(2) 0.0360(11) Uani d . 1 . .
N N3 0.05662(10) 0.3282(4) 0.8853(2) 0.0394(11) Uani d . 1 . .
N N1 0.15569(10) 0.1566(3) 0.6277(2) 0.0380(11) Uani d . 1 . .
H H6 0.1583 0.1056 0.6639 0.046 Uiso calc R 1 . .
C C39 0.66698(13) 0.6244(4) 0.0713(3) 0.0400(14) Uani d . 1 . .
C C34 0.63408(12) 0.7113(4) 0.1470(3) 0.0330(13) Uani d . 1 . .
N N8 0.58318(10) 0.9449(3) 0.3379(2) 0.0343(10) Uani d . 1 . .
C C54 0.58602(13) 1.0718(4) 0.2248(3) 0.0318(12) Uani d . 1 . .
C C58 0.59825(13) 1.1660(4) 0.1035(3) 0.0347(13) Uani d . 1 . .
H H58 0.6136 1.21 0.0803 0.042 Uiso calc R 1 . .
C C57 0.56636(13) 1.1336(4) 0.0515(3) 0.0300(12) Uani d . 1 . .
C C55 0.55438(14) 1.0383(4) 0.1734(3) 0.0378(13) Uani d . 1 . .
H H55 0.5392 0.9938 0.1967 0.045 Uiso calc R 1 . .
C C56 0.54464(13) 1.0692(4) 0.0879(3) 0.0366(13) Uani d . 1 . .
H H56 0.5227 1.046 0.0536 0.044 Uiso calc R 1 . .
N N7 0.55064(10) 0.8251(3) 0.3857(2) 0.0365(11) Uani d . 1 . .
N N6 0.63585(10) 0.7665(3) 0.0756(2) 0.0331(10) Uani d . 1 . .
N N9 0.83524(11) 0.0252(3) 0.2750(3) 0.0440(12) Uani d . 1 . .
C C30 0.03390(16) 0.7037(4) 0.2824(3) 0.0531(16) Uani d . 1 . .
H H30 0.028 0.7157 0.2218 0.064 Uiso calc R 1 . .
C C29 0.00800(15) 0.7142(4) 0.3326(3) 0.0493(15) Uani d . 1 . .
H H29 -0.0158 0.7337 0.3062 0.059 Uiso calc R 1 . .
C C28 0.01650(13) 0.6963(4) 0.4212(3) 0.0357(13) Uani d . 1 . .
C C27 0.05107(13) 0.6661(4) 0.4612(3) 0.0356(13) Uani d . 1 . .
C C24 0.06201(13) 0.6391(4) 0.5540(3) 0.0306(12) Uani d . 1 . .
C C23 0.09460(13) 0.6732(4) 0.6018(3) 0.0395(14) Uani d . 1 . .
H H23 0.1092 0.7165 0.5754 0.047 Uiso calc R 1 . .
C C22 0.10621(13) 0.6448(4) 0.6878(3) 0.0401(14) Uani d . 1 . .
H H22 0.1287 0.6685 0.7194 0.048 Uiso calc R 1 . .
C C21 0.08535(13) 0.5827(4) 0.7275(3) 0.0320(13) Uani d . 1 . .
C C20 0.09835(14) 0.5550(4) 0.8219(3) 0.0415(14) Uani d . 1 . .
H H20B 0.125 0.5593 0.8365 0.05 Uiso calc R 1 . .
H H20A 0.0886 0.6038 0.8586 0.05 Uiso calc R 1 . .
C C9 0.11699(12) 0.2597(4) 0.7039(3) 0.0335(13) Uani d . 1 . .
C C1 0.13660(12) 0.2393(4) 0.6340(3) 0.0311(12) Uani d . 1 . .
C C7 0.15959(13) 0.2542(4) 0.5156(3) 0.0349(13) Uani d . 1 . .
C C2 0.16977(13) 0.2877(4) 0.4406(3) 0.0434(14) Uani d . 1 . .
H H2 0.1619 0.3503 0.4146 0.052 Uiso calc R 1 . .
C C3 0.19199(15) 0.2245(5) 0.4065(3) 0.0542(17) Uani d . 1 . .
H H3 0.1998 0.2436 0.3553 0.065 Uiso calc R 1 . .
O O1 -0.00380(8) 0.7631(3) 0.5417(2) 0.0499(10) Uani d . 1 . .
H H1 -0.022 0.7829 0.5597 0.075 Uiso calc R 1 . .
C C25 0.04139(13) 0.5761(4) 0.5955(3) 0.0389(14) Uani d . 1 . .
H H25 0.0189 0.552 0.5642 0.047 Uiso calc R 1 . .
C C26 0.05272(13) 0.5482(4) 0.6806(3) 0.0397(14) Uani d . 1 . .
H H26 0.0381 0.5052 0.7073 0.048 Uiso calc R 1 . .
C C16 0.06365(13) 0.4253(4) 0.8918(3) 0.0372(14) Uani d . 1 . .
C C12 0.07611(12) 0.2901(4) 0.8270(3) 0.0330(13) Uani d . 1 . .
C C6 0.17098(14) 0.1641(4) 0.5542(3) 0.0420(14) Uani d . 1 . .
C C5 0.19314(15) 0.1002(4) 0.5193(3) 0.0530(16) Uani d . 1 . .
H H5 0.2008 0.0375 0.5451 0.064 Uiso calc R 1 . .
C C4 0.20332(16) 0.1326(5) 0.4454(4) 0.0618(18) Uani d . 1 . .
H H4 0.2187 0.0912 0.4197 0.074 Uiso calc R 1 . .
C C8 0.11965(14) 0.3966(4) 0.5446(3) 0.0500(16) Uani d . 1 . .
H H8B 0.1348 0.4513 0.5733 0.075 Uiso calc R 1 . .
H H8C 0.0967 0.3961 0.5641 0.075 Uiso calc R 1 . .
H H8A 0.1152 0.4066 0.4818 0.075 Uiso calc R 1 . .
C C10 0.09905(12) 0.1787(4) 0.7353(3) 0.0363(13) Uani d . 1 . .
H H10 0.1017 0.113 0.714 0.044 Uiso calc R 1 . .
C C11 0.07777(12) 0.1925(4) 0.7962(3) 0.0351(13) Uani d . 1 . .
C C15 0.05635(14) 0.1081(4) 0.8251(3) 0.0484(15) Uani d . 1 . .
H H15A 0.0688 0.0442 0.8213 0.073 Uiso calc R 1 . .
H H15B 0.0324 0.1056 0.7877 0.073 Uiso calc R 1 . .
H H15C 0.054 0.1196 0.8851 0.073 Uiso calc R 1 . .
C C17 0.05024(14) 0.4942(4) 0.9518(3) 0.0507(16) Uani d . 1 . .
H H17B 0.0275 0.4675 0.9646 0.061 Uiso calc R 1 . .
H H17A 0.0451 0.5607 0.924 0.061 Uiso calc R 1 . .
C C18 0.07821(17) 0.5058(5) 1.0366(3) 0.074(2) Uani d . 1 . .
H H18A 0.0864 0.4383 1.0583 0.088 Uiso calc R 1 . .
H H18B 0.0994 0.5424 1.0243 0.088 Uiso calc R 1 . .
C C19 0.06428(16) 0.5602(5) 1.1056(3) 0.071(2) Uani d . 1 . .
H H19B 0.0468 0.5178 1.1269 0.107 Uiso calc R 1 . .
H H19C 0.0526 0.6226 1.082 0.107 Uiso calc R 1 . .
H H19A 0.0843 0.5759 1.1535 0.107 Uiso calc R 1 . .
C C32 0.07633(14) 0.6548(4) 0.4089(3) 0.0448(15) Uani d . 1 . .
H H32 0.0999 0.6321 0.4339 0.054 Uiso calc R 1 . .
C C31 0.06796(16) 0.6759(4) 0.3214(3) 0.0494(16) Uani d . 1 . .
H H31 0.0862 0.6711 0.288 0.059 Uiso calc R 1 . .
C C78 0.71997(16) 0.2047(5) 0.4492(4) 0.0678(19) Uani d . 1 . .
H H78 0.7333 0.146 0.4693 0.081 Uiso calc R 1 . .
C C79 0.71566(14) 0.2310(4) 0.3636(4) 0.0512(16) Uani d . 1 . .
H H79 0.7259 0.1925 0.324 0.061 Uiso calc R 1 . .
C C80 0.69554(13) 0.3168(4) 0.3381(3) 0.0372(13) Uani d . 1 . .
C C75 0.68133(13) 0.3752(4) 0.3947(3) 0.0353(13) Uani d . 1 . .
C C74 0.66271(13) 0.4654(4) 0.3508(3) 0.0391(14) Uani d . 1 . .
C C77 0.70528(16) 0.2621(6) 0.5071(4) 0.068(2) Uani d . 1 . .
H H77 0.7088 0.2423 0.5661 0.081 Uiso calc R 1 . .
C C76 0.68572(15) 0.3475(5) 0.4800(3) 0.0526(16) Uani d . 1 . .
H H76 0.6755 0.3863 0.5195 0.063 Uiso calc R 1 . .
C C37 0.69623(15) 0.5753(5) -0.0390(3) 0.0590(18) Uani d . 1 . .
H H37 0.71 0.5282 -0.064 0.071 Uiso calc R 1 . .
C C38 0.68744(14) 0.5529(4) 0.0389(3) 0.0548(17) Uani d . 1 . .
H H38 0.6949 0.4922 0.0688 0.066 Uiso calc R 1 . .
C C42 0.61326(12) 0.7390(4) 0.2129(3) 0.0314(12) Uani d . 1 . .
C C47 0.61261(12) 0.8369(4) 0.2408(3) 0.0353(13) Uani d . 1 . .
H H47 0.6263 0.8882 0.2207 0.042 Uiso calc R 1 . .
C C46 0.59086(13) 0.8562(4) 0.2997(3) 0.0315(12) Uani d . 1 . .
C C53 0.59699(14) 1.0428(4) 0.3196(3) 0.0391(14) Uani d . 1 . .
H H53B 0.6236 1.0421 0.3362 0.047 Uiso calc R 1 . .
H H53A 0.5879 1.0941 0.3553 0.047 Uiso calc R 1 . .
C C60 0.55660(13) 1.1642(4) -0.0415(3) 0.0322(13) Uani d . 1 . .
C C65 0.52287(13) 1.1976(4) -0.0825(3) 0.0345(13) Uani d . 1 . .
C C66 0.49214(15) 1.2197(4) -0.0377(3) 0.0421(14) Uani d . 1 . .
C C63 0.54226(16) 1.2077(4) -0.2192(3) 0.0475(15) Uani d . 1 . .
H H63 0.5373 1.2218 -0.2794 0.057 Uiso calc R 1 . .
C C64 0.51565(14) 1.2180(4) -0.1711(3) 0.0450(15) Uani d . 1 . .
H H64 0.4922 1.2391 -0.1987 0.054 Uiso calc R 1 . .
C C49 0.55884(13) 0.9216(4) 0.3883(3) 0.0349(13) Uani d . 1 . .
C C45 0.57069(12) 0.7813(4) 0.3299(3) 0.0315(13) Uani d . 1 . .
C C40 0.65653(13) 0.7126(4) 0.0272(3) 0.0374(14) Uani d . 1 . .
C C41 0.61766(13) 0.8614(4) 0.0460(3) 0.0459(15) Uani d . 1 . .
H H41A 0.5938 0.8625 0.0611 0.069 Uiso calc R 1 . .
H H41C 0.6151 0.8671 -0.0168 0.069 Uiso calc R 1 . .
H H41B 0.632 0.9178 0.0742 0.069 Uiso calc R 1 . .
C C35 0.66591(13) 0.7356(4) -0.0516(3) 0.0439(15) Uani d . 1 . .
H H35 0.659 0.7967 -0.0814 0.053 Uiso calc R 1 . .
C C36 0.68582(15) 0.6637(5) -0.0828(3) 0.0545(17) Uani d . 1 . .
H H36 0.6927 0.675 -0.1367 0.065 Uiso calc R 1 . .
C C43 0.59369(12) 0.6637(4) 0.2452(3) 0.0359(13) Uani d . 1 . .
H H43 0.5956 0.5966 0.226 0.043 Uiso calc R 1 . .
C C44 0.57171(12) 0.6827(4) 0.3038(3) 0.0341(13) Uani d . 1 . .
C C48 0.54934(13) 0.6014(4) 0.3338(3) 0.0454(15) Uani d . 1 . .
H H48B 0.5237 0.6158 0.3127 0.068 Uiso calc R 1 . .
H H48C 0.5544 0.5993 0.3972 0.068 Uiso calc R 1 . .
H H48A 0.5553 0.5365 0.3112 0.068 Uiso calc R 1 . .
C C61 0.58312(14) 1.1539(4) -0.0911(3) 0.0415(14) Uani d . 1 . .
H H61 0.6064 1.1309 -0.0645 0.05 Uiso calc R 1 . .
C C62 0.57590(15) 1.1768(4) -0.1781(3) 0.0477(16) Uani d . 1 . .
H H62 0.5945 1.1711 -0.2101 0.057 Uiso calc R 1 . .
C C73 0.81028(12) 0.1993(4) 0.2343(3) 0.0343(13) Uani d . 1 . .
C C68 0.82623(13) 0.1577(4) 0.1711(3) 0.0366(13) Uani d . 1 . .
C C69 0.82619(13) 0.2104(4) 0.0950(3) 0.0449(15) Uani d . 1 . .
H H69 0.8369 0.1829 0.0506 0.054 Uiso calc R 1 . .
C C70 0.81022(14) 0.3037(5) 0.0858(3) 0.0512(16) Uani d . 1 . .
H H70 0.8101 0.3412 0.0346 0.061 Uiso calc R 1 . .
C C71 0.79420(14) 0.3440(4) 0.1503(4) 0.0513(16) Uani d . 1 . .
H H71 0.7833 0.4084 0.1423 0.062 Uiso calc R 1 . .
C C72 0.79392(13) 0.2917(4) 0.2261(3) 0.0443(14) Uani d . 1 . .
H H72 0.7829 0.3185 0.2703 0.053 Uiso calc R 1 . .
C C67 0.84090(13) 0.0554(4) 0.1958(4) 0.0444(15) Uani d . 1 . .
C C82 0.73307(15) 0.9440(5) 0.1981(4) 0.0640(18) Uani d . 1 . .
H H82 0.7524 0.9672 0.247 0.077 Uiso calc R 1 . .
Cl Cl3 0.20754(4) 0.09181(14) 0.21570(10) 0.0781(6) Uani d . 1 . .
Cl Cl1 0.21278(5) -0.03296(15) 0.06983(11) 0.0904(6) Uani d . 1 . .
Cl Cl2 0.25628(5) 0.14309(16) 0.10486(11) 0.0966(7) Uani d . 1 . .
C C81 0.23580(15) 0.0452(5) 0.1502(3) 0.0576(17) Uani d . 1 . .
H H81 0.2552 0.0048 0.1874 0.069 Uiso calc R 1 . .
C C33 -0.01392(15) 0.7176(4) 0.4680(3) 0.0439(15) Uani d . 1 . .
C C51 0.5770(2) 1.0111(6) 0.5315(4) 0.107(3) Uiso d . 1 . .
H H51B 0.5856 0.9445 0.5547 0.128 Uiso calc R 1 . .
H H51A 0.5976 1.0457 0.5141 0.128 Uiso calc R 1 . .
C C52 0.5668(3) 1.0645(8) 0.5950(6) 0.171(4) Uiso d . 1 . .
H H52C 0.5652 1.1357 0.5792 0.257 Uiso calc R 1 . .
H H52B 0.5846 1.0558 0.6489 0.257 Uiso calc R 1 . .
H H52A 0.5432 1.0408 0.6032 0.257 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S2 O9 . 1.429(3) ?
S2 O10 . 1.446(3) ?
S2 N10 . 1.610(4) ?
S2 C80 . 1.764(5) ?
S1 O7 . 1.439(3) ?
S1 O6 . 1.446(3) ?
S1 N9 . 1.608(4) ?
S1 C73 . 1.767(5) ?
Cl5 C82 . 1.731(7) ?
Cl4 C82 . 1.748(6) ?
Cl6 C82 . 1.686(5) ?
O2 C33 . 1.196(6) ?
O8 C74 . 1.231(5) ?
N10 C74 . 1.375(6) ?
N5 C34 . 1.336(6) ?
N5 C39 . 1.411(5) ?
C59 C54 . 1.380(6) ?
C59 C58 . 1.390(6) ?
C59 H59 . 0.95 ?
O3 C66 . 1.304(5) ?
O3 H3A . 0.84 ?
O4 C66 . 1.191(6) ?
C50 C49 . 1.488(7) ?
C50 C51 . 1.622(8) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
O5 C67 . 1.230(5) ?
N4 C16 . 1.366(5) ?
N4 C13 . 1.389(6) ?
N4 C20 . 1.463(6) ?
C13 C12 . 1.397(6) ?
C13 C14 . 1.398(6) ?
C14 C9 . 1.392(7) ?
N2 C1 . 1.351(5) ?
N2 C7 . 1.394(5) ?
N2 C8 . 1.469(6) ?
N3 C16 . 1.320(6) ?
N3 C12 . 1.387(5) ?
N1 C1 . 1.332(6) ?
N1 C6 . 1.400(5) ?
N1 H6 . 0.88 ?
C39 C40 . 1.383(7) ?
C39 C38 . 1.389(7) ?
C34 N6 . 1.358(5) ?
C34 C42 . 1.472(6) ?
N8 C49 . 1.368(5) ?
N8 C46 . 1.383(6) ?
N8 C53 . 1.456(6) ?
C54 C55 . 1.381(6) ?
C54 C53 . 1.519(6) ?
C58 C57 . 1.387(6) ?
C58 H58 . 0.95 ?
C57 C56 . 1.389(6) ?
C57 C60 . 1.497(6) ?
C55 C56 . 1.388(6) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
N7 C49 . 1.321(6) ?
N7 C45 . 1.400(5) ?
N6 C40 . 1.397(6) ?
N6 C41 . 1.470(6) ?
N9 C67 . 1.370(6) ?
C30 C31 . 1.366(7) ?
C30 C29 . 1.386(6) ?
C30 H30 . 0.95 ?
C29 C28 . 1.391(6) ?
C29 H29 . 0.95 ?
C28 C27 . 1.395(6) ?
C28 C33 . 1.515(6) ?
C27 C32 . 1.391(6) ?
C27 C24 . 1.483(6) ?
C24 C23 . 1.388(6) ?
C24 C25 . 1.395(6) ?
C23 C22 . 1.393(6) ?
C23 H23 . 0.95 ?
C22 C21 . 1.378(6) ?
C22 H22 . 0.95 ?
C21 C26 . 1.386(6) ?
C21 C20 . 1.517(6) ?
C20 H20B . 0.99 ?
C20 H20A . 0.99 ?
C9 C10 . 1.417(6) ?
C9 C1 . 1.472(6) ?
C7 C6 . 1.375(7) ?
C7 C2 . 1.389(6) ?
C2 C3 . 1.374(7) ?
C2 H2 . 0.95 ?
C3 C4 . 1.397(7) ?
C3 H3 . 0.95 ?
O1 C33 . 1.299(6) ?
O1 H1 . 0.84 ?
C25 C26 . 1.377(6) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C16 C17 . 1.480(6) ?
C12 C11 . 1.393(7) ?
C6 C5 . 1.385(7) ?
C5 C4 . 1.368(7) ?
C5 H5 . 0.95 ?
C4 H4 . 0.95 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C8 H8A . 0.98 ?
C10 C11 . 1.385(6) ?
C10 H10 . 0.95 ?
C11 C15 . 1.510(6) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C17 C18 . 1.540(7) ?
C17 H17B . 0.99 ?
C17 H17A . 0.99 ?
C18 C19 . 1.490(7) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C19 H19A . 0.98 ?
C32 C31 . 1.382(6) ?
C32 H32 . 0.95 ?
C31 H31 . 0.95 ?
C78 C79 . 1.373(7) ?
C78 C77 . 1.390(8) ?
C78 H78 . 0.95 ?
C79 C80 . 1.389(7) ?
C79 H79 . 0.95 ?
C80 C75 . 1.372(6) ?
C75 C76 . 1.373(6) ?
C75 C74 . 1.493(7) ?
C77 C76 . 1.378(8) ?
C77 H77 . 0.95 ?
C76 H76 . 0.95 ?
C37 C38 . 1.369(6) ?
C37 C36 . 1.382(7) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C42 C47 . 1.377(7) ?
C42 C43 . 1.403(6) ?
C47 C46 . 1.385(6) ?
C47 H47 . 0.95 ?
C46 C45 . 1.397(6) ?
C53 H53B . 0.99 ?
C53 H53A . 0.99 ?
C60 C65 . 1.385(6) ?
C60 C61 . 1.398(6) ?
C65 C64 . 1.396(6) ?
C65 C66 . 1.506(6) ?
C63 C62 . 1.372(7) ?
C63 C64 . 1.384(6) ?
C63 H63 . 0.95 ?
C64 H64 . 0.95 ?
C45 C44 . 1.380(7) ?
C40 C35 . 1.393(6) ?
C41 H41A . 0.98 ?
C41 H41C . 0.98 ?
C41 H41B . 0.98 ?
C35 C36 . 1.371(7) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C43 C44 . 1.386(6) ?
C43 H43 . 0.95 ?
C44 C48 . 1.509(6) ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C48 H48A . 0.98 ?
C61 C62 . 1.379(6) ?
C61 H61 . 0.95 ?
C62 H62 . 0.95 ?
C73 C72 . 1.372(6) ?
C73 C68 . 1.382(6) ?
C68 C69 . 1.390(6) ?
C68 C67 . 1.495(7) ?
C69 C70 . 1.376(7) ?
C69 H69 . 0.95 ?
C70 C71 . 1.393(7) ?
C70 H70 . 0.95 ?
C71 C72 . 1.386(6) ?
C71 H71 . 0.95 ?
C72 H72 . 0.95 ?
C82 H82 . 1.0 ?
Cl3 C81 . 1.744(5) ?
Cl1 C81 . 1.735(6) ?
Cl2 C81 . 1.742(6) ?
C81 H81 . 1.0 ?
C51 C52 . 1.348(10) ?
C51 H51B . 0.99 ?
C51 H51A . 0.99 ?
C52 H52C . 0.98 ?
C52 H52B . 0.98 ?
C52 H52A . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O9 S2 O10 . . 114.4(2) ?
O9 S2 N10 . . 111.5(2) ?
O10 S2 N10 . . 110.5(2) ?
O9 S2 C80 . . 111.5(2) ?
O10 S2 C80 . . 110.6(2) ?
N10 S2 C80 . . 97.1(2) ?
O7 S1 O6 . . 114.0(2) ?
O7 S1 N9 . . 112.0(2) ?
O6 S1 N9 . . 111.0(2) ?
O7 S1 C73 . . 110.7(2) ?
O6 S1 C73 . . 110.6(2) ?
N9 S1 C73 . . 97.4(2) ?
C74 N10 S2 . . 111.0(4) ?
C34 N5 C39 . . 107.6(4) ?
C54 C59 C58 . . 120.8(5) ?
C54 C59 H59 . . 119.6 ?
C58 C59 H59 . . 119.6 ?
C66 O3 H3A . . 109.5 ?
C49 C50 C51 . . 108.5(5) ?
C49 C50 H50A . . 110.0 ?
C51 C50 H50A . . 110.0 ?
C49 C50 H50B . . 110.0 ?
C51 C50 H50B . . 110.0 ?
H50A C50 H50B . . 108.4 ?
C16 N4 C13 . . 107.0(4) ?
C16 N4 C20 . . 128.7(4) ?
C13 N4 C20 . . 123.6(4) ?
N4 C13 C12 . . 105.8(4) ?
N4 C13 C14 . . 130.1(4) ?
C12 C13 C14 . . 124.0(5) ?
C9 C14 C13 . . 113.9(4) ?
C1 N2 C7 . . 108.1(4) ?
C1 N2 C8 . . 128.0(4) ?
C7 N2 C8 . . 123.7(4) ?
C16 N3 C12 . . 106.5(4) ?
C1 N1 C6 . . 108.8(4) ?
C1 N1 H6 . . 125.6 ?
C6 N1 H6 . . 125.6 ?
C40 C39 C38 . . 121.5(5) ?
C40 C39 N5 . . 107.1(4) ?
C38 C39 N5 . . 131.4(5) ?
N5 C34 N6 . . 110.5(4) ?
N5 C34 C42 . . 124.6(4) ?
N6 C34 C42 . . 124.9(5) ?
C49 N8 C46 . . 106.5(4) ?
C49 N8 C53 . . 129.0(4) ?
C46 N8 C53 . . 124.3(4) ?
C59 C54 C55 . . 118.8(4) ?
C59 C54 C53 . . 119.2(5) ?
C55 C54 C53 . . 122.0(4) ?
C57 C58 C59 . . 120.9(4) ?
C57 C58 H58 . . 119.5 ?
C59 C58 H58 . . 119.5 ?
C58 C57 C56 . . 117.7(4) ?
C58 C57 C60 . . 120.7(4) ?
C56 C57 C60 . . 121.5(4) ?
C54 C55 C56 . . 120.4(5) ?
C54 C55 H55 . . 119.8 ?
C56 C55 H55 . . 119.8 ?
C55 C56 C57 . . 121.4(5) ?
C55 C56 H56 . . 119.3 ?
C57 C56 H56 . . 119.3 ?
C49 N7 C45 . . 105.8(4) ?
C34 N6 C40 . . 107.5(4) ?
C34 N6 C41 . . 129.1(4) ?
C40 N6 C41 . . 123.2(4) ?
C67 N9 S1 . . 111.2(4) ?
C31 C30 C29 . . 118.8(5) ?
C31 C30 H30 . . 120.6 ?
C29 C30 H30 . . 120.6 ?
C30 C29 C28 . . 120.6(5) ?
C30 C29 H29 . . 119.7 ?
C28 C29 H29 . . 119.7 ?
C29 C28 C27 . . 120.8(4) ?
C29 C28 C33 . . 114.4(5) ?
C27 C28 C33 . . 124.8(4) ?
C32 C27 C28 . . 117.3(4) ?
C32 C27 C24 . . 118.0(5) ?
C28 C27 C24 . . 124.6(4) ?
C23 C24 C25 . . 117.6(4) ?
C23 C24 C27 . . 119.9(4) ?
C25 C24 C27 . . 122.5(5) ?
C24 C23 C22 . . 120.9(5) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C21 C22 C23 . . 120.5(5) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C22 C21 C26 . . 119.2(5) ?
C22 C21 C20 . . 119.3(5) ?
C26 C21 C20 . . 121.5(4) ?
N4 C20 C21 . . 112.1(4) ?
N4 C20 H20B . . 109.2 ?
C21 C20 H20B . . 109.2 ?
N4 C20 H20A . . 109.2 ?
C21 C20 H20A . . 109.2 ?
H20B C20 H20A . . 107.9 ?
C14 C9 C10 . . 122.8(4) ?
C14 C9 C1 . . 119.2(4) ?
C10 C9 C1 . . 118.0(5) ?
N1 C1 N2 . . 109.2(4) ?
N1 C1 C9 . . 124.8(4) ?
N2 C1 C9 . . 126.0(5) ?
C6 C7 C2 . . 122.8(5) ?
C6 C7 N2 . . 107.3(4) ?
C2 C7 N2 . . 129.9(5) ?
C3 C2 C7 . . 115.6(5) ?
C3 C2 H2 . . 122.2 ?
C7 C2 H2 . . 122.2 ?
C2 C3 C4 . . 121.6(5) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C33 O1 H1 . . 109.5 ?
C26 C25 C24 . . 121.7(5) ?
C26 C25 H25 . . 119.1 ?
C24 C25 H25 . . 119.1 ?
C25 C26 C21 . . 120.1(5) ?
C25 C26 H26 . . 120.0 ?
C21 C26 H26 . . 120.0 ?
N3 C16 N4 . . 111.8(4) ?
N3 C16 C17 . . 124.5(4) ?
N4 C16 C17 . . 123.5(5) ?
N3 C12 C11 . . 129.8(5) ?
N3 C12 C13 . . 108.9(5) ?
C11 C12 C13 . . 121.3(4) ?
C7 C6 C5 . . 121.4(5) ?
C7 C6 N1 . . 106.5(4) ?
C5 C6 N1 . . 132.0(5) ?
C4 C5 C6 . . 116.2(5) ?
C4 C5 H5 . . 121.9 ?
C6 C5 H5 . . 121.9 ?
C5 C4 C3 . . 122.4(5) ?
C5 C4 H4 . . 118.8 ?
C3 C4 H4 . . 118.8 ?
N2 C8 H8B . . 109.5 ?
N2 C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N2 C8 H8A . . 109.5 ?
H8B C8 H8A . . 109.5 ?
H8C C8 H8A . . 109.5 ?
C11 C10 C9 . . 121.9(5) ?
C11 C10 H10 . . 119.1 ?
C9 C10 H10 . . 119.1 ?
C10 C11 C12 . . 116.0(4) ?
C10 C11 C15 . . 122.2(5) ?
C12 C11 C15 . . 121.7(4) ?
C11 C15 H15A . . 109.5 ?
C11 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C11 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C16 C17 C18 . . 110.7(4) ?
C16 C17 H17B . . 109.5 ?
C18 C17 H17B . . 109.5 ?
C16 C17 H17A . . 109.5 ?
C18 C17 H17A . . 109.5 ?
H17B C17 H17A . . 108.1 ?
C19 C18 C17 . . 113.7(5) ?
C19 C18 H18A . . 108.8 ?
C17 C18 H18A . . 108.8 ?
C19 C18 H18B . . 108.8 ?
C17 C18 H18B . . 108.8 ?
H18A C18 H18B . . 107.7 ?
C18 C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C19 H19A . . 109.5 ?
H19B C19 H19A . . 109.5 ?
H19C C19 H19A . . 109.5 ?
C31 C32 C27 . . 121.5(5) ?
C31 C32 H32 . . 119.2 ?
C27 C32 H32 . . 119.2 ?
C30 C31 C32 . . 120.9(5) ?
C30 C31 H31 . . 119.6 ?
C32 C31 H31 . . 119.5 ?
C79 C78 C77 . . 121.4(6) ?
C79 C78 H78 . . 119.3 ?
C77 C78 H78 . . 119.3 ?
C78 C79 C80 . . 116.5(5) ?
C78 C79 H79 . . 121.8 ?
C80 C79 H79 . . 121.8 ?
C75 C80 C79 . . 122.8(5) ?
C75 C80 S2 . . 107.5(4) ?
C79 C80 S2 . . 129.6(4) ?
C80 C75 C76 . . 120.0(5) ?
C80 C75 C74 . . 111.3(4) ?
C76 C75 C74 . . 128.7(5) ?
O8 C74 N10 . . 124.1(5) ?
O8 C74 C75 . . 122.8(5) ?
N10 C74 C75 . . 113.1(4) ?
C76 C77 C78 . . 120.7(5) ?
C76 C77 H77 . . 119.6 ?
C78 C77 H77 . . 119.6 ?
C75 C76 C77 . . 118.6(5) ?
C75 C76 H76 . . 120.7 ?
C77 C76 H76 . . 120.7 ?
C38 C37 C36 . . 122.6(5) ?
C38 C37 H37 . . 118.7 ?
C36 C37 H37 . . 118.7 ?
C37 C38 C39 . . 115.8(5) ?
C37 C38 H38 . . 122.1 ?
C39 C38 H38 . . 122.1 ?
C47 C42 C43 . . 121.1(4) ?
C47 C42 C34 . . 120.6(4) ?
C43 C42 C34 . . 118.3(5) ?
C42 C47 C46 . . 116.2(4) ?
C42 C47 H47 . . 121.9 ?
C46 C47 H47 . . 121.9 ?
N8 C46 C47 . . 131.0(5) ?
N8 C46 C45 . . 106.5(4) ?
C47 C46 C45 . . 122.4(5) ?
N8 C53 C54 . . 112.7(4) ?
N8 C53 H53B . . 109.1 ?
C54 C53 H53B . . 109.1 ?
N8 C53 H53A . . 109.1 ?
C54 C53 H53A . . 109.1 ?
H53B C53 H53A . . 107.8 ?
C65 C60 C61 . . 118.0(4) ?
C65 C60 C57 . . 124.7(4) ?
C61 C60 C57 . . 117.3(4) ?
C60 C65 C64 . . 120.5(4) ?
C60 C65 C66 . . 124.9(4) ?
C64 C65 C66 . . 114.6(5) ?
O4 C66 O3 . . 123.5(5) ?
O4 C66 C65 . . 122.2(5) ?
O3 C66 C65 . . 114.2(5) ?
C62 C63 C64 . . 118.7(5) ?
C62 C63 H63 . . 120.7 ?
C64 C63 H63 . . 120.7 ?
C63 C64 C65 . . 120.8(5) ?
C63 C64 H64 . . 119.6 ?
C65 C64 H64 . . 119.6 ?
N7 C49 N8 . . 112.6(4) ?
N7 C49 C50 . . 123.5(4) ?
N8 C49 C50 . . 123.7(5) ?
C44 C45 C46 . . 121.9(4) ?
C44 C45 N7 . . 129.5(4) ?
C46 C45 N7 . . 108.6(5) ?
C39 C40 C35 . . 122.5(5) ?
C39 C40 N6 . . 107.3(4) ?
C35 C40 N6 . . 130.2(5) ?
N6 C41 H41A . . 109.5 ?
N6 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
N6 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
H41C C41 H41B . . 109.5 ?
C36 C35 C40 . . 115.1(5) ?
C36 C35 H35 . . 122.4 ?
C40 C35 H35 . . 122.4 ?
C35 C36 C37 . . 122.5(5) ?
C35 C36 H36 . . 118.7 ?
C37 C36 H36 . . 118.7 ?
C44 C43 C42 . . 122.9(5) ?
C44 C43 H43 . . 118.6 ?
C42 C43 H43 . . 118.6 ?
C45 C44 C43 . . 115.5(4) ?
C45 C44 C48 . . 122.6(4) ?
C43 C44 C48 . . 121.9(5) ?
C44 C48 H48B . . 109.5 ?
C44 C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C44 C48 H48A . . 109.5 ?
H48B C48 H48A . . 109.5 ?
H48C C48 H48A . . 109.5 ?
C62 C61 C60 . . 120.9(5) ?
C62 C61 H61 . . 119.5 ?
C60 C61 H61 . . 119.5 ?
C63 C62 C61 . . 121.1(5) ?
C63 C62 H62 . . 119.4 ?
C61 C62 H62 . . 119.4 ?
C72 C73 C68 . . 123.1(5) ?
C72 C73 S1 . . 130.3(4) ?
C68 C73 S1 . . 106.6(4) ?
C73 C68 C69 . . 119.7(5) ?
C73 C68 C67 . . 111.8(4) ?
C69 C68 C67 . . 128.5(5) ?
C70 C69 C68 . . 118.1(5) ?
C70 C69 H69 . . 120.9 ?
C68 C69 H69 . . 120.9 ?
C69 C70 C71 . . 121.2(5) ?
C69 C70 H70 . . 119.4 ?
C71 C70 H70 . . 119.4 ?
C72 C71 C70 . . 121.1(5) ?
C72 C71 H71 . . 119.5 ?
C70 C71 H71 . . 119.5 ?
C73 C72 C71 . . 116.8(5) ?
C73 C72 H72 . . 121.6 ?
C71 C72 H72 . . 121.6 ?
O5 C67 N9 . . 124.5(5) ?
O5 C67 C68 . . 122.6(5) ?
N9 C67 C68 . . 112.8(4) ?
Cl6 C82 Cl5 . . 110.8(4) ?
Cl6 C82 Cl4 . . 113.0(3) ?
Cl5 C82 Cl4 . . 110.0(3) ?
Cl6 C82 H82 . . 107.6 ?
Cl5 C82 H82 . . 107.6 ?
Cl4 C82 H82 . . 107.6 ?
Cl1 C81 Cl2 . . 110.4(3) ?
Cl1 C81 Cl3 . . 111.6(3) ?
Cl2 C81 Cl3 . . 110.7(3) ?
Cl1 C81 H81 . . 108.0 ?
Cl2 C81 H81 . . 108.0 ?
Cl3 C81 H81 . . 108.0 ?
O2 C33 O1 . . 124.2(5) ?
O2 C33 C28 . . 121.8(5) ?
O1 C33 C28 . . 114.0(5) ?
C52 C51 C50 . . 114.6(7) ?
C52 C51 H51B . . 108.6 ?
C50 C51 H51B . . 108.6 ?
C52 C51 H51A . . 108.6 ?
C50 C51 H51A . . 108.6 ?
H51B C51 H51A . . 107.6 ?
C51 C52 H52C . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52C C52 H52B . . 109.5 ?
C51 C52 H52A . . 109.5 ?
H52C C52 H52A . . 109.5 ?
H52B C52 H52A . . 109.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O9 S2 N10 C74 . . . . 116.1(4) ?
O10 S2 N10 C74 . . . . -115.4(3) ?
C80 S2 N10 C74 . . . . -0.3(4) ?
C16 N4 C13 C12 . . . . -0.9(5) ?
C20 N4 C13 C12 . . . . -172.5(4) ?
C16 N4 C13 C14 . . . . 176.3(5) ?
C20 N4 C13 C14 . . . . 4.7(8) ?
N4 C13 C14 C9 . . . . -177.1(5) ?
C12 C13 C14 C9 . . . . -0.3(7) ?
C34 N5 C39 C40 . . . . 0.3(6) ?
C34 N5 C39 C38 . . . . -178.4(6) ?
C39 N5 C34 N6 . . . . -0.4(5) ?
C39 N5 C34 C42 . . . . 176.7(4) ?
C58 C59 C54 C55 . . . . 1.3(7) ?
C58 C59 C54 C53 . . . . -177.7(4) ?
C54 C59 C58 C57 . . . . -0.7(7) ?
C59 C58 C57 C56 . . . . 0.0(7) ?
C59 C58 C57 C60 . . . . -177.7(4) ?
C59 C54 C55 C56 . . . . -1.3(7) ?
C53 C54 C55 C56 . . . . 177.7(4) ?
C54 C55 C56 C57 . . . . 0.6(8) ?
C58 C57 C56 C55 . . . . 0.1(7) ?
C60 C57 C56 C55 . . . . 177.7(4) ?
N5 C34 N6 C40 . . . . 0.2(5) ?
C42 C34 N6 C40 . . . . -176.8(4) ?
N5 C34 N6 C41 . . . . 175.2(4) ?
C42 C34 N6 C41 . . . . -1.8(8) ?
O7 S1 N9 C67 . . . . -112.6(4) ?
O6 S1 N9 C67 . . . . 118.8(3) ?
C73 S1 N9 C67 . . . . 3.3(4) ?
C31 C30 C29 C28 . . . . -0.3(9) ?
C30 C29 C28 C27 . . . . -0.9(8) ?
C30 C29 C28 C33 . . . . 176.1(5) ?
C29 C28 C27 C32 . . . . 0.0(8) ?
C33 C28 C27 C32 . . . . -176.7(5) ?
C29 C28 C27 C24 . . . . -175.9(5) ?
C33 C28 C27 C24 . . . . 7.4(8) ?
C32 C27 C24 C23 . . . . 47.2(7) ?
C28 C27 C24 C23 . . . . -136.9(5) ?
C32 C27 C24 C25 . . . . -129.9(5) ?
C28 C27 C24 C25 . . . . 46.0(7) ?
C25 C24 C23 C22 . . . . 0.4(7) ?
C27 C24 C23 C22 . . . . -176.9(4) ?
C24 C23 C22 C21 . . . . -0.5(7) ?
C23 C22 C21 C26 . . . . 0.4(7) ?
C23 C22 C21 C20 . . . . -178.7(4) ?
C16 N4 C20 C21 . . . . -113.3(5) ?
C13 N4 C20 C21 . . . . 56.4(6) ?
C22 C21 C20 N4 . . . . -147.1(4) ?
C26 C21 C20 N4 . . . . 33.8(6) ?
C13 C14 C9 C10 . . . . -2.7(7) ?
C13 C14 C9 C1 . . . . 176.5(4) ?
C6 N1 C1 N2 . . . . 1.1(5) ?
C6 N1 C1 C9 . . . . -179.0(4) ?
C7 N2 C1 N1 . . . . -0.6(5) ?
C8 N2 C1 N1 . . . . 176.4(5) ?
C7 N2 C1 C9 . . . . 179.5(4) ?
C8 N2 C1 C9 . . . . -3.5(8) ?
C14 C9 C1 N1 . . . . 142.3(5) ?
C10 C9 C1 N1 . . . . -38.5(7) ?
C14 C9 C1 N2 . . . . -37.8(7) ?
C10 C9 C1 N2 . . . . 141.4(5) ?
C1 N2 C7 C6 . . . . -0.2(5) ?
C8 N2 C7 C6 . . . . -177.4(5) ?
C1 N2 C7 C2 . . . . -178.7(5) ?
C8 N2 C7 C2 . . . . 4.2(8) ?
C6 C7 C2 C3 . . . . 0.4(8) ?
N2 C7 C2 C3 . . . . 178.7(5) ?
C7 C2 C3 C4 . . . . 0.1(8) ?
C23 C24 C25 C26 . . . . -0.2(7) ?
C27 C24 C25 C26 . . . . 177.0(5) ?
C24 C25 C26 C21 . . . . 0.1(8) ?
C22 C21 C26 C25 . . . . -0.2(7) ?
C20 C21 C26 C25 . . . . 178.9(5) ?
C12 N3 C16 N4 . . . . -0.6(6) ?
C12 N3 C16 C17 . . . . -175.8(5) ?
C13 N4 C16 N3 . . . . 1.0(6) ?
C20 N4 C16 N3 . . . . 171.9(5) ?
C13 N4 C16 C17 . . . . 176.3(5) ?
C20 N4 C16 C17 . . . . -12.8(8) ?
C16 N3 C12 C11 . . . . -178.8(5) ?
C16 N3 C12 C13 . . . . -0.1(5) ?
N4 C13 C12 N3 . . . . 0.6(5) ?
C14 C13 C12 N3 . . . . -176.8(4) ?
N4 C13 C12 C11 . . . . 179.5(4) ?
C14 C13 C12 C11 . . . . 2.1(8) ?
C2 C7 C6 C5 . . . . -1.0(8) ?
N2 C7 C6 C5 . . . . -179.6(5) ?
C2 C7 C6 N1 . . . . 179.5(4) ?
N2 C7 C6 N1 . . . . 0.9(6) ?
C1 N1 C6 C7 . . . . -1.2(6) ?
C1 N1 C6 C5 . . . . 179.2(6) ?
C7 C6 C5 C4 . . . . 0.9(8) ?
N1 C6 C5 C4 . . . . -179.6(5) ?
C6 C5 C4 C3 . . . . -0.4(9) ?
C2 C3 C4 C5 . . . . -0.1(10) ?
C14 C9 C10 C11 . . . . 4.2(8) ?
C1 C9 C10 C11 . . . . -175.1(4) ?
C9 C10 C11 C12 . . . . -2.2(7) ?
C9 C10 C11 C15 . . . . 175.3(5) ?
N3 C12 C11 C10 . . . . 177.9(4) ?
C13 C12 C11 C10 . . . . -0.7(7) ?
N3 C12 C11 C15 . . . . 0.3(8) ?
C13 C12 C11 C15 . . . . -178.3(4) ?
N3 C16 C17 C18 . . . . 94.3(6) ?
N4 C16 C17 C18 . . . . -80.4(6) ?
C16 C17 C18 C19 . . . . -170.4(5) ?
C28 C27 C32 C31 . . . . 2.2(8) ?
C24 C27 C32 C31 . . . . 178.4(5) ?
C29 C30 C31 C32 . . . . 2.4(9) ?
C27 C32 C31 C30 . . . . -3.5(9) ?
C77 C78 C79 C80 . . . . -0.8(9) ?
C78 C79 C80 C75 . . . . 1.9(8) ?
C78 C79 C80 S2 . . . . 177.9(4) ?
O9 S2 C80 C75 . . . . -116.4(4) ?
O10 S2 C80 C75 . . . . 115.2(4) ?
N10 S2 C80 C75 . . . . 0.1(4) ?
O9 S2 C80 C79 . . . . 67.1(5) ?
O10 S2 C80 C79 . . . . -61.3(5) ?
N10 S2 C80 C79 . . . . -176.4(5) ?
C79 C80 C75 C76 . . . . -2.3(8) ?
S2 C80 C75 C76 . . . . -179.1(4) ?
C79 C80 C75 C74 . . . . 176.9(5) ?
S2 C80 C75 C74 . . . . 0.2(5) ?
S2 N10 C74 O8 . . . . -179.1(4) ?
S2 N10 C74 C75 . . . . 0.5(5) ?
C80 C75 C74 O8 . . . . 179.2(5) ?
C76 C75 C74 O8 . . . . -1.7(9) ?
C80 C75 C74 N10 . . . . -0.4(6) ?
C76 C75 C74 N10 . . . . 178.7(5) ?
C79 C78 C77 C76 . . . . 0.3(10) ?
C80 C75 C76 C77 . . . . 1.6(8) ?
C74 C75 C76 C77 . . . . -177.5(5) ?
C78 C77 C76 C75 . . . . -0.6(9) ?
C36 C37 C38 C39 . . . . 0.6(9) ?
C40 C39 C38 C37 . . . . -0.4(8) ?
N5 C39 C38 C37 . . . . 178.2(5) ?
N5 C34 C42 C47 . . . . 142.3(5) ?
N6 C34 C42 C47 . . . . -41.1(7) ?
N5 C34 C42 C43 . . . . -38.8(7) ?
N6 C34 C42 C43 . . . . 137.8(5) ?
C43 C42 C47 C46 . . . . -1.9(7) ?
C34 C42 C47 C46 . . . . 176.9(4) ?
C49 N8 C46 C47 . . . . 177.5(5) ?
C53 N8 C46 C47 . . . . 2.0(8) ?
C49 N8 C46 C45 . . . . -0.6(5) ?
C53 N8 C46 C45 . . . . -176.0(4) ?
C42 C47 C46 N8 . . . . -177.6(5) ?
C42 C47 C46 C45 . . . . 0.2(7) ?
C49 N8 C53 C54 . . . . -115.0(5) ?
C46 N8 C53 C54 . . . . 59.4(6) ?
C59 C54 C53 N8 . . . . -151.6(4) ?
C55 C54 C53 N8 . . . . 29.4(6) ?
C58 C57 C60 C65 . . . . -134.9(5) ?
C56 C57 C60 C65 . . . . 47.5(7) ?
C58 C57 C60 C61 . . . . 48.0(6) ?
C56 C57 C60 C61 . . . . -129.6(5) ?
C61 C60 C65 C64 . . . . 1.5(7) ?
C57 C60 C65 C64 . . . . -175.6(5) ?
C61 C60 C65 C66 . . . . -175.5(5) ?
C57 C60 C65 C66 . . . . 7.4(8) ?
C60 C65 C66 O4 . . . . -143.9(6) ?
C64 C65 C66 O4 . . . . 39.0(8) ?
C60 C65 C66 O3 . . . . 38.4(7) ?
C64 C65 C66 O3 . . . . -138.7(5) ?
C62 C63 C64 C65 . . . . 0.2(8) ?
C60 C65 C64 C63 . . . . -1.7(8) ?
C66 C65 C64 C63 . . . . 175.5(5) ?
C45 N7 C49 N8 . . . . -0.2(6) ?
C45 N7 C49 C50 . . . . -174.8(4) ?
C46 N8 C49 N7 . . . . 0.5(6) ?
C53 N8 C49 N7 . . . . 175.6(4) ?
C46 N8 C49 C50 . . . . 175.1(5) ?
C53 N8 C49 C50 . . . . -9.8(8) ?
C51 C50 C49 N7 . . . . 98.0(6) ?
C51 C50 C49 N8 . . . . -76.1(6) ?
N8 C46 C45 C44 . . . . 179.4(4) ?
C47 C46 C45 C44 . . . . 1.2(8) ?
N8 C46 C45 N7 . . . . 0.5(5) ?
C47 C46 C45 N7 . . . . -177.7(4) ?
C49 N7 C45 C44 . . . . -179.0(5) ?
C49 N7 C45 C46 . . . . -0.2(5) ?
C38 C39 C40 C35 . . . . -0.4(8) ?
N5 C39 C40 C35 . . . . -179.3(4) ?
C38 C39 C40 N6 . . . . 178.7(5) ?
N5 C39 C40 N6 . . . . -0.2(6) ?
C34 N6 C40 C39 . . . . 0.0(5) ?
C41 N6 C40 C39 . . . . -175.3(4) ?
C34 N6 C40 C35 . . . . 179.0(5) ?
C41 N6 C40 C35 . . . . 3.7(8) ?
C39 C40 C35 C36 . . . . 0.9(8) ?
N6 C40 C35 C36 . . . . -177.9(5) ?
C40 C35 C36 C37 . . . . -0.7(8) ?
C38 C37 C36 C35 . . . . 0.0(10) ?
C47 C42 C43 C44 . . . . 2.5(8) ?
C34 C42 C43 C44 . . . . -176.4(4) ?
C46 C45 C44 C43 . . . . -0.7(7) ?
N7 C45 C44 C43 . . . . 177.9(4) ?
C46 C45 C44 C48 . . . . -178.3(4) ?
N7 C45 C44 C48 . . . . 0.3(8) ?
C42 C43 C44 C45 . . . . -1.0(7) ?
C42 C43 C44 C48 . . . . 176.6(5) ?
C65 C60 C61 C62 . . . . 0.2(7) ?
C57 C60 C61 C62 . . . . 177.5(5) ?
C64 C63 C62 C61 . . . . 1.5(8) ?
C60 C61 C62 C63 . . . . -1.8(8) ?
O7 S1 C73 C72 . . . . -66.1(5) ?
O6 S1 C73 C72 . . . . 61.2(6) ?
N9 S1 C73 C72 . . . . 177.0(5) ?
O7 S1 C73 C68 . . . . 113.8(4) ?
O6 S1 C73 C68 . . . . -118.9(3) ?
N9 S1 C73 C68 . . . . -3.1(4) ?
C72 C73 C68 C69 . . . . 0.2(8) ?
S1 C73 C68 C69 . . . . -179.7(4) ?
C72 C73 C68 C67 . . . . -178.2(5) ?
S1 C73 C68 C67 . . . . 1.9(5) ?
C73 C68 C69 C70 . . . . 0.4(7) ?
C67 C68 C69 C70 . . . . 178.5(5) ?
C68 C69 C70 C71 . . . . -0.6(8) ?
C69 C70 C71 C72 . . . . 0.2(8) ?
C68 C73 C72 C71 . . . . -0.6(8) ?
S1 C73 C72 C71 . . . . 179.2(4) ?
C70 C71 C72 C73 . . . . 0.4(8) ?
S1 N9 C67 O5 . . . . 177.9(4) ?
S1 N9 C67 C68 . . . . -2.6(5) ?
C73 C68 C67 O5 . . . . 179.7(5) ?
C69 C68 C67 O5 . . . . 1.5(8) ?
C73 C68 C67 N9 . . . . 0.3(6) ?
C69 C68 C67 N9 . . . . -177.9(5) ?
C29 C28 C33 O2 . . . . 41.8(8) ?
C27 C28 C33 O2 . . . . -141.3(6) ?
C29 C28 C33 O1 . . . . -138.1(5) ?
C27 C28 C33 O1 . . . . 38.8(8) ?
C49 C50 C51 C52 . . . . -170.8(7) ?

_database_code_depnum_ccdc_archive 'CCDC 989764'
