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#                                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
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_atriecb
#TrackingRef 'atriecb.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H128 N6 O53 S6'
_chemical_formula_weight         2334.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   C222(1)

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

_cell_length_a                   22.592(5)
_cell_length_b                   42.609(9)
_cell_length_c                   24.735(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     23810(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9840
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44200
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         58.93
_reflns_number_total             16501
_reflns_number_gt                9186
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(4)
_refine_ls_number_reflns         16501
_refine_ls_number_parameters     1407
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.1407
_refine_ls_wR_factor_ref         0.4079
_refine_ls_wR_factor_gt          0.3509
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.032

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
C75 C 0.5031(5) 0.4539(3) 0.5924(5) 0.084(4) Uani 1 1 d . . .
H75 H 0.4733 0.4659 0.6125 0.100 Uiso 1 1 calc R . .
C129 C 0.8529(6) 0.1927(3) -0.1882(7) 0.099(4) Uani 1 1 d . . .
H29 H 0.8116 0.1939 -0.1763 0.119 Uiso 1 1 calc R . .
N1 N 0.8209(7) 0.3340(3) 0.1689(6) 0.124(4) Uani 1 1 d . . .
N2 N 0.7212(5) 0.0753(3) 0.7055(5) 0.103(3) Uani 1 1 d . . .
N4 N 0.9208(9) 0.4715(4) 0.9669(8) 0.172(7) Uani 1 1 d . . .
N3 N 0.9067(11) 0.4920(7) 0.7552(12) 0.231(11) Uani 1 1 d . . .
N6 N 0.9493(7) 0.4496(3) 0.1314(7) 0.141(5) Uani 1 1 d . . .
N8 N 0.2538(6) 0.4497(3) 0.5157(5) 0.114(4) Uani 1 1 d . . .
O350 O 0.1333(11) 0.4242(8) 0.9059(12) 0.286(12) Uani 1 1 d . . .
O351 O 0.7532(9) 0.4340(5) 0.6146(9) 0.217(8) Uani 1 1 d . . .
O352 O 0.0000 0.5230(10) 0.7500 0.293(18) Uani 1 2 d S . .
O354 O 0.9925(13) 0.4866(7) 0.8839(14) 0.328(18) Uani 1 1 d . . .
0200 O 0.6601(7) 0.5000 1.0000 0.119(5) Uani 1 2 d S . .
O201 O 0.9625(6) 0.3583(3) 0.1529(6) 0.150(5) Uani 1 1 d . . .
S1 S 0.5833(2) 0.09663(14) 0.77772(19) 0.1226(15) Uani 1 1 d . . .
S2 S 0.7018(4) 0.01911(13) 0.8390(3) 0.155(2) Uani 1 1 d . . .
O3 O 0.6474(4) 0.0975(3) 0.8037(4) 0.112(3) Uani 1 1 d . . .
O9 O 0.5946(5) 0.0854(3) 0.7242(5) 0.134(4) Uani 1 1 d . . .
C1 C 0.6994(8) 0.1366(4) 0.9329(7) 0.108(5) Uani 1 1 d . . .
H1 H 0.6644 0.1351 0.9561 0.129 Uiso 1 1 calc R . .
O2 O 0.6393(6) 0.1551(3) 0.8638(4) 0.119(4) Uani 1 1 d . . .
O5 O 0.7396(5) 0.1105(3) 0.9451(5) 0.119(3) Uani 1 1 d . . .
O6 O 0.8061(7) 0.0532(3) 0.9403(6) 0.163(5) Uani 1 1 d . . .
H6C H 0.8002 0.0504 0.9079 0.244 Uiso 1 1 calc R . .
O11 O 0.7036(8) 0.0302(3) 0.7869(6) 0.161(5) Uani 1 1 d . . .
C7 C 0.6445(6) 0.1719(4) 0.8158(14) 0.187(14) Uani 1 1 d . . .
C29 C 0.8674(7) 0.2283(3) 1.0441(6) 0.108(5) Uani 1 1 d . . .
H99 H 0.8438 0.2446 1.0265 0.129 Uiso 1 1 calc R . .
O7 O 0.6841(4) 0.1685(3) 0.7848(5) 0.128(4) Uani 1 1 d . . .
O21 O 0.9151(7) 0.2975(3) 1.1279(8) 0.176(7) Uani 1 1 d . . .
H800 H 0.8806 0.3021 1.1344 0.264 Uiso 1 1 calc R . .
C24 C 0.7124(8) 0.1900(3) 1.0867(7) 0.109(5) Uani 1 1 d . . .
H24 H 0.6804 0.2029 1.1015 0.130 Uiso 1 1 calc R . .
O4 O 0.6723(6) 0.0453(3) 0.8754(5) 0.133(4) Uani 1 1 d . . .
C25 C 0.7684(8) 0.2126(3) 1.0838(5) 0.102(5) Uani 1 1 d . . .
H95 H 0.7554 0.2322 1.0671 0.123 Uiso 1 1 calc R . .
C26 C 0.7919(8) 0.2207(3) 1.1403(7) 0.117(5) Uani 1 1 d . . .
H26A H 0.7593 0.2259 1.1642 0.140 Uiso 1 1 calc R . .
H26B H 0.8129 0.2029 1.1554 0.140 Uiso 1 1 calc R . .
O8 O 0.5624(6) 0.1295(4) 0.7762(6) 0.159(5) Uani 1 1 d . . .
C21 C 0.7990(8) 0.1936(4) 0.9954(7) 0.115(5) Uani 1 1 d . . .
H21B H 0.8308 0.1852 0.9733 0.138 Uiso 1 1 calc R . .
H21A H 0.7859 0.2131 0.9791 0.138 Uiso 1 1 calc R . .
C23 C 0.6941(8) 0.1828(3) 1.0294(8) 0.121(5) Uani 1 1 d . . .
H23B H 0.6805 0.2020 1.0123 0.145 Uiso 1 1 calc R . .
H23A H 0.6612 0.1682 1.0300 0.145 Uiso 1 1 calc R . .
C6 C 0.7518(10) 0.0548(6) 0.9675(9) 0.159(8) Uani 1 1 d . . .
H6A H 0.7583 0.0592 1.0055 0.191 Uiso 1 1 calc R . .
H6B H 0.7312 0.0349 0.9645 0.191 Uiso 1 1 calc R . .
C30 C 0.8221(7) 0.2002(3) 1.0501(7) 0.105(5) Uani 1 1 d . . .
C3 C 0.6559(7) 0.1003(5) 0.8624(6) 0.114(5) Uani 1 1 d . . .
H3 H 0.6182 0.0972 0.8813 0.137 Uiso 1 1 calc R . .
O10 O 0.5493(7) 0.0772(4) 0.8106(6) 0.180(6) Uani 1 1 d . . .
C28 C 0.8863(7) 0.2435(3) 1.0967(8) 0.109(5) Uani 1 1 d . . .
C36 C 0.9168(9) 0.2752(4) 1.0868(10) 0.150(8) Uani 1 1 d . . .
H36 H 0.8992 0.2846 1.0544 0.180 Uiso 1 1 calc R . .
C33 C 0.9885(10) 0.2321(4) 1.0876(9) 0.126(6) Uani 1 1 d . . .
H33 H 1.0273 0.2270 1.1031 0.151 Uiso 1 1 calc R . .
C5 C 0.7135(8) 0.0820(4) 0.9408(6) 0.107(5) Uani 1 1 d . . .
H5 H 0.6757 0.0829 0.9602 0.129 Uiso 1 1 calc R . .
C2 C 0.6814(7) 0.1324(4) 0.8761(7) 0.111(5) Uani 1 1 d . . .
H2 H 0.7161 0.1359 0.8531 0.134 Uiso 1 1 calc R . .
C27 C 0.8326(10) 0.2480(4) 1.1351(6) 0.131(7) Uani 1 1 d . . .
H27A H 0.8475 0.2531 1.1708 0.157 Uiso 1 1 calc R . .
H27B H 0.8099 0.2658 1.1225 0.157 Uiso 1 1 calc R . .
C8 C 0.6064(12) 0.1972(8) 0.8102(8) 0.192(12) Uani 1 1 d . . .
H8A H 0.5828 0.1981 0.8430 0.230 Uiso 1 1 calc R . .
H8B H 0.5794 0.1920 0.7810 0.230 Uiso 1 1 calc R . .
C4 C 0.6993(7) 0.0760(4) 0.8790(8) 0.115(5) Uani 1 1 d . . .
H4 H 0.7353 0.0771 0.8570 0.138 Uiso 1 1 calc R . .
O13 O 0.7643(9) 0.0157(5) 0.8627(7) 0.233(10) Uani 1 1 d . . .
C34 C 0.9379(9) 0.2258(4) 1.1251(8) 0.124(6) Uani 1 1 d . . .
H34A H 0.9454 0.2342 1.1609 0.148 Uiso 1 1 calc R . .
H34B H 0.9298 0.2035 1.1279 0.148 Uiso 1 1 calc R . .
O12 O 0.6679(10) -0.0076(4) 0.8463(9) 0.217(9) Uani 1 1 d . . .
C31 C 0.9193(6) 0.2240(5) 1.0062(7) 0.113(5) Uani 1 1 d . . .
H31A H 0.9092 0.2084 0.9791 0.136 Uiso 1 1 calc R . .
H31B H 0.9271 0.2436 0.9877 0.136 Uiso 1 1 calc R . .
C39 C 0.8503(10) 0.1703(4) 1.0732(7) 0.136(6) Uani 1 1 d . . .
H39B H 0.8234 0.1530 1.0689 0.204 Uiso 1 1 calc R . .
H39C H 0.8588 0.1732 1.1108 0.204 Uiso 1 1 calc R . .
H39A H 0.8864 0.1658 1.0541 0.204 Uiso 1 1 calc R . .
C9 C 0.6286(13) 0.2307(8) 0.7995(10) 0.162(10) Uani 1 1 d . . .
H9 H 0.6534 0.2283 0.7672 0.194 Uiso 1 1 calc R . .
C32 C 0.9741(7) 0.2137(4) 1.0351(8) 0.120(5) Uani 1 1 d . . .
H32A H 1.0074 0.2157 1.0106 0.145 Uiso 1 1 calc R . .
H32B H 0.9702 0.1917 1.0441 0.145 Uiso 1 1 calc R . .
O1 O 0.7255(5) 0.1631(3) 0.9415(5) 0.115(3) Uani 1 1 d . . .
C38 C 0.7132(9) 0.1615(3) 1.1202(9) 0.125(6) Uani 1 1 d . . .
O22 O 0.7121(8) 0.1348(2) 1.1035(6) 0.167(6) Uani 1 1 d . . .
O23 O 0.7162(10) 0.1656(2) 1.1718(5) 0.190(8) Uani 1 1 d . . .
C35 C 0.9811(11) 0.2666(5) 1.0736(8) 0.140(6) Uani 1 1 d . . .
C22 C 0.7444(9) 0.1688(4) 0.9956(6) 0.123(6) Uani 1 1 d . . .
H22 H 0.7574 0.1490 1.0120 0.147 Uiso 1 1 calc R . .
C37 C 1.0255(8) 0.2878(6) 1.0570(8) 0.144(7) Uani 1 1 d . . .
H37B H 1.0645 0.2810 1.0536 0.173 Uiso 1 1 calc R . .
H37A H 1.0159 0.3085 1.0494 0.173 Uiso 1 1 calc R . .
C11 C 0.5897(17) 0.2572(9) 0.7853(12) 0.29(2) Uani 1 1 d . . .
H11A H 0.5941 0.2736 0.8117 0.436 Uiso 1 1 calc R . .
H11C H 0.5493 0.2503 0.7846 0.436 Uiso 1 1 calc R . .
H11B H 0.6005 0.2651 0.7503 0.436 Uiso 1 1 calc R . .
C10 C 0.6682(14) 0.2372(5) 0.839(2) 0.26(2) Uani 1 1 d . . .
H10A H 0.6864 0.2181 0.8507 0.386 Uiso 1 1 calc R . .
H10B H 0.6484 0.2472 0.8684 0.386 Uiso 1 1 calc R . .
H10C H 0.6980 0.2511 0.8246 0.386 Uiso 1 1 calc R . .
S51 S 0.79170(17) 0.51212(7) 0.88790(16) 0.0924(10) Uani 1 1 d . . .
S52 S 0.8520(3) 0.41858(12) 0.8505(3) 0.1401(19) Uani 1 1 d . . .
O59 O 0.8091(5) 0.50288(19) 0.9435(4) 0.104(3) Uani 1 1 d . . .
O53 O 0.7502(4) 0.48276(17) 0.8707(3) 0.087(2) Uani 1 1 d . . .
O60 O 0.8388(4) 0.5146(2) 0.8475(5) 0.104(3) Uani 1 1 d . . .
O57 O 0.6185(5) 0.5060(2) 0.8875(4) 0.107(3) Uani 1 1 d . . .
O58 O 0.7534(4) 0.53937(17) 0.8885(4) 0.094(3) Uani 1 1 d . . .
O63 O 0.8336(10) 0.3890(3) 0.8354(7) 0.215(9) Uani 1 1 d . . .
O51 O 0.6024(4) 0.4708(2) 0.7319(4) 0.100(3) Uani 1 1 d . . .
O73 O 0.5942(5) 0.4583(3) 0.5008(4) 0.122(3) Uani 1 1 d . . .
O52 O 0.6605(4) 0.51346(19) 0.8046(4) 0.087(2) Uani 1 1 d . . .
O54 O 0.8215(6) 0.4424(2) 0.8096(5) 0.119(4) Uani 1 1 d . . .
C54 C 0.7581(8) 0.4433(3) 0.8039(7) 0.106(5) Uani 1 1 d . . .
H54 H 0.7393 0.4295 0.8304 0.127 Uiso 1 1 calc R . .
C57 C 0.6305(8) 0.5237(3) 0.8516(7) 0.100(4) Uani 1 1 d . . .
O55 O 0.6810(5) 0.4379(2) 0.7431(4) 0.113(3) Uani 1 1 d . . .
C53 C 0.7409(7) 0.4778(3) 0.8148(6) 0.093(4) Uani 1 1 d . . .
H53 H 0.7648 0.4922 0.7931 0.112 Uiso 1 1 calc R . .
C78 C 0.4148(7) 0.4030(3) 0.5885(7) 0.107(5) Uani 1 1 d . . .
O71 O 0.3078(5) 0.3991(3) 0.5730(6) 0.136(4) Uani 1 1 d . . .
C51 C 0.6648(8) 0.4699(3) 0.7439(8) 0.109(5) Uani 1 1 d . . .
H51 H 0.6878 0.4822 0.7178 0.130 Uiso 1 1 calc R . .
C81 C 0.4571(8) 0.3799(3) 0.6772(7) 0.109(5) Uani 1 1 d . . .
H81A H 0.4225 0.3794 0.7003 0.131 Uiso 1 1 calc R . .
H81B H 0.4917 0.3819 0.7002 0.131 Uiso 1 1 calc R . .
C71 C 0.5372(6) 0.4393(3) 0.6841(6) 0.087(4) Uani 1 1 d . . .
H71A H 0.5056 0.4512 0.7009 0.105 Uiso 1 1 calc R . .
H71B H 0.5469 0.4219 0.7078 0.105 Uiso 1 1 calc R . .
C80 C 0.5152(7) 0.4261(3) 0.6276(6) 0.097(4) Uani 1 1 d . . .
C79 C 0.4534(6) 0.4085(3) 0.6394(5) 0.083(3) Uani 1 1 d . . .
H79 H 0.4307 0.4239 0.6603 0.099 Uiso 1 1 calc R . .
C52 C 0.6749(6) 0.4811(3) 0.8017(7) 0.093(4) Uani 1 1 d . . .
H52 H 0.6508 0.4689 0.8271 0.111 Uiso 1 1 calc R . .
C84 C 0.4319(6) 0.3721(3) 0.5626(7) 0.097(4) Uani 1 1 d . . .
H84A H 0.4120 0.3697 0.5281 0.116 Uiso 1 1 calc R . .
H84B H 0.4743 0.3713 0.5566 0.116 Uiso 1 1 calc R . .
C83 C 0.4133(9) 0.3468(3) 0.6009(7) 0.128(7) Uani 1 1 d . . .
H83 H 0.4117 0.3262 0.5833 0.154 Uiso 1 1 calc R . .
C85 C 0.3532(6) 0.3923(3) 0.6131(7) 0.096(4) Uani 1 1 d . . .
H85 H 0.3450 0.4029 0.6474 0.116 Uiso 1 1 calc R . .
C58 C 0.6192(6) 0.5567(4) 0.8515(7) 0.101(5) Uani 1 1 d . . .
H58A H 0.6029 0.5619 0.8163 0.121 Uiso 1 1 calc R . .
H58B H 0.6572 0.5672 0.8539 0.121 Uiso 1 1 calc R . .
C88 C 0.6081(10) 0.4667(5) 0.5547(7) 0.123(6) Uani 1 1 d . . .
C82 C 0.4611(10) 0.3482(4) 0.6448(9) 0.145(7) Uani 1 1 d . . .
H82B H 0.4998 0.3464 0.6282 0.174 Uiso 1 1 calc R . .
H82A H 0.4561 0.3307 0.6694 0.174 Uiso 1 1 calc R . .
C74 C 0.5558(6) 0.4775(4) 0.5850(7) 0.102(4) Uani 1 1 d . . .
H74 H 0.5402 0.4960 0.5662 0.123 Uiso 1 1 calc R . .
C89 C 0.5639(6) 0.4027(4) 0.6058(6) 0.105(4) Uani 1 1 d . . .
H09D H 0.5554 0.3975 0.5688 0.158 Uiso 1 1 calc R . .
H09E H 0.5637 0.3839 0.6273 0.158 Uiso 1 1 calc R . .
H09F H 0.6021 0.4125 0.6080 0.158 Uiso 1 1 calc R . .
C86 C 0.3543(8) 0.3572(4) 0.6200(7) 0.108(5) Uani 1 1 d . . .
O72 O 0.6601(6) 0.4662(4) 0.5674(5) 0.150(5) Uani 1 1 d . . .
O61 O 0.8355(7) 0.4277(3) 0.9005(7) 0.159(5) Uani 1 1 d . . .
C55 C 0.7436(8) 0.4328(4) 0.7475(8) 0.118(6) Uani 1 1 d . . .
H55 H 0.7644 0.4461 0.7213 0.141 Uiso 1 1 calc R . .
C77 C 0.4110(6) 0.4307(3) 0.5554(7) 0.101(5) Uani 1 1 d . . .
H77A H 0.3896 0.4468 0.5750 0.121 Uiso 1 1 calc R . .
H77B H 0.3887 0.4258 0.5230 0.121 Uiso 1 1 calc R . .
C76 C 0.4701(6) 0.4432(4) 0.5396(6) 0.097(4) Uani 1 1 d . . .
H76A H 0.4654 0.4608 0.5152 0.117 Uiso 1 1 calc R . .
H76B H 0.4928 0.4270 0.5213 0.117 Uiso 1 1 calc R . .
C87 C 0.3124(10) 0.3406(6) 0.6393(9) 0.146(7) Uani 1 1 d . . .
H87A H 0.3170 0.3190 0.6427 0.176 Uiso 1 1 calc R . .
H87B H 0.2772 0.3501 0.6499 0.176 Uiso 1 1 calc R . .
C73 C 0.5741(8) 0.4881(3) 0.6423(7) 0.112(5) Uani 1 1 d . . .
H73A H 0.6074 0.5024 0.6397 0.135 Uiso 1 1 calc R . .
H73B H 0.5415 0.4993 0.6590 0.135 Uiso 1 1 calc R . .
C72 C 0.5912(7) 0.4602(3) 0.6773(6) 0.101(4) Uani 1 1 d . . .
H72 H 0.6250 0.4486 0.6623 0.121 Uiso 1 1 calc R . .
O62 O 0.9139(9) 0.4259(4) 0.8411(6) 0.181(6) Uani 1 1 d . . .
C56 C 0.7462(15) 0.3997(8) 0.7296(17) 0.25(2) Uani 1 1 d . . .
H56A H 0.7112 0.3894 0.7438 0.302 Uiso 1 1 calc R . .
H56B H 0.7423 0.3998 0.6906 0.302 Uiso 1 1 calc R . .
C59 C 0.5806(13) 0.5712(6) 0.8918(16) 0.222(16) Uani 1 1 d . . .
H59 H 0.5910 0.5639 0.9282 0.266 Uiso 1 1 calc R . .
C61 C 0.5182(17) 0.5630(9) 0.8789(16) 0.247(16) Uani 1 1 d . . .
H61A H 0.5164 0.5418 0.8657 0.371 Uiso 1 1 calc R . .
H61C H 0.5034 0.5770 0.8518 0.371 Uiso 1 1 calc R . .
H61B H 0.4945 0.5648 0.9110 0.371 Uiso 1 1 calc R . .
C60 C 0.5779(16) 0.6037(5) 0.8904(15) 0.260(19) Uani 1 1 d . . .
H60B H 0.5495 0.6109 0.9165 0.390 Uiso 1 1 calc R . .
H60C H 0.5661 0.6104 0.8550 0.390 Uiso 1 1 calc R . .
H60A H 0.6161 0.6122 0.8989 0.390 Uiso 1 1 calc R . .
O56 O 0.7811(14) 0.3858(3) 0.7386(7) 0.242(12) Uani 1 1 d . . .
H56C H 0.7759 0.3684 0.7254 0.364 Uiso 1 1 calc R . .
S1O1 S 0.8406(2) 0.39759(8) 0.06636(17) 0.1024(12) Uani 1 1 d . . .
S1O2 S 1.0243(2) 0.40418(13) 0.0167(2) 0.1184(14) Uani 1 1 d . . .
O109 O 0.8500(6) 0.3933(3) 0.1221(4) 0.130(4) Uani 1 1 d . . .
O110 O 0.8663(5) 0.4245(2) 0.0466(5) 0.114(3) Uani 1 1 d . . .
O103 O 0.8783(5) 0.3682(2) 0.0427(4) 0.107(3) Uani 1 1 d . . .
O104 O 0.9699(4) 0.3959(2) -0.0249(4) 0.098(3) Uani 1 1 d . . .
O102 O 0.7905(6) 0.3367(2) -0.0257(5) 0.128(4) Uani 1 1 d . . .
O101 O 0.8491(6) 0.2931(2) -0.0946(5) 0.122(3) Uani 1 1 d . . .
C102 C 0.8561(7) 0.3340(3) -0.0294(6) 0.101(4) Uani 1 1 d . . .
H02 H 0.8693 0.3180 -0.0036 0.121 Uiso 1 1 calc R . .
C101 C 0.8699(8) 0.3226(3) -0.0858(7) 0.104(5) Uani 1 1 d . . .
H01 H 0.8542 0.3372 -0.1128 0.125 Uiso 1 1 calc R . .
O108 O 0.7813(5) 0.3936(2) 0.0480(5) 0.116(3) Uani 1 1 d . . .
C103 C 0.8882(9) 0.3650(3) -0.0164(7) 0.118(6) Uani 1 1 d . . .
H03 H 0.8684 0.3823 -0.0352 0.142 Uiso 1 1 calc R . .
C104 C 0.9519(7) 0.3652(3) -0.0299(7) 0.096(4) Uani 1 1 d . . .
H04 H 0.9736 0.3521 -0.0041 0.115 Uiso 1 1 calc R . .
C130 C 0.8721(6) 0.2265(3) -0.1952(6) 0.092(4) Uani 1 1 d . . .
C105 C 0.9623(8) 0.3535(4) -0.0864(7) 0.134(7) Uani 1 1 d D . .
H05 H 0.9442 0.3676 -0.1130 0.161 Uiso 1 1 calc R . .
C108 C 0.6990(8) 0.3297(3) 0.0225(7) 0.111(5) Uani 1 1 d . . .
H08D H 0.6827 0.3338 -0.0131 0.133 Uiso 1 1 calc R . .
H08E H 0.6936 0.3483 0.0446 0.133 Uiso 1 1 calc R . .
C122 C 0.8669(8) 0.2808(3) -0.1474(6) 0.105(4) Uani 1 1 d . . .
H92 H 0.9084 0.2857 -0.1551 0.126 Uiso 1 1 calc R . .
C136 C 0.8665(8) 0.1189(4) -0.2132(9) 0.135(7) Uani 1 1 d . . .
O105 O 0.9341(6) 0.3219(3) -0.0879(5) 0.138(4) Uani 1 1 d . . .
O111 O 1.0142(6) 0.3890(3) 0.0658(6) 0.151(5) Uani 1 1 d . . .
O113 O 1.0753(5) 0.3936(4) -0.0069(6) 0.155(5) Uani 1 1 d . . .
O121 O 0.7919(8) 0.1306(3) -0.2849(8) 0.190(7) Uani 1 1 d . . .
H21G H 0.7747 0.1140 -0.2790 0.286 Uiso 1 1 calc R . .
C125 C 0.8360(7) 0.2431(3) -0.2444(7) 0.106(5) Uani 1 1 d . . .
H25 H 0.7946 0.2399 -0.2341 0.128 Uiso 1 1 calc R . .
C109 C 0.6678(10) 0.3024(5) 0.0479(10) 0.155(8) Uani 1 1 d . . .
H09 H 0.6906 0.2959 0.0797 0.185 Uiso 1 1 calc R . .
C134 C 0.9091(8) 0.1607(4) -0.2593(7) 0.123(6) Uani 1 1 d . . .
H34E H 0.9396 0.1767 -0.2598 0.147 Uiso 1 1 calc R . .
H34D H 0.9068 0.1510 -0.2947 0.147 Uiso 1 1 calc R . .
C132 C 0.9340(8) 0.1523(4) -0.1621(7) 0.116(5) Uani 1 1 d . . .
H32E H 0.9692 0.1650 -0.1669 0.140 Uiso 1 1 calc R . .
H32D H 0.9414 0.1376 -0.1330 0.140 Uiso 1 1 calc R . .
C139 C 0.9370(7) 0.2311(4) -0.2060(8) 0.127(6) Uani 1 1 d . . .
H09A H 0.9596 0.2191 -0.1805 0.190 Uiso 1 1 calc R . .
H09B H 0.9466 0.2530 -0.2024 0.190 Uiso 1 1 calc R . .
H09C H 0.9461 0.2243 -0.2420 0.190 Uiso 1 1 calc R . .
C107 C 0.7617(10) 0.3224(4) 0.0181(8) 0.120(6) Uani 1 1 d . . .
C123 C 0.8283(9) 0.2933(3) -0.1889(7) 0.123(6) Uani 1 1 d . . .
H23D H 0.8329 0.3159 -0.1903 0.147 Uiso 1 1 calc R . .
H23E H 0.7875 0.2888 -0.1793 0.147 Uiso 1 1 calc R . .
C131 C 0.8827(10) 0.1733(3) -0.1468(7) 0.131(7) Uani 1 1 d . . .
H31D H 0.8528 0.1601 -0.1303 0.157 Uiso 1 1 calc R . .
H31E H 0.8968 0.1874 -0.1188 0.157 Uiso 1 1 calc R . .
C135 C 0.8193(8) 0.1433(5) -0.2311(14) 0.175(11) Uani 1 1 d . . .
H135 H 0.7888 0.1460 -0.2032 0.211 Uiso 1 1 calc R . .
C121 C 0.8575(7) 0.2453(4) -0.1417(7) 0.107(5) Uani 1 1 d . . .
H21D H 0.8167 0.2413 -0.1317 0.128 Uiso 1 1 calc R . .
H21E H 0.8825 0.2375 -0.1127 0.128 Uiso 1 1 calc R . .
O107 O 0.7924(7) 0.3067(4) 0.0487(8) 0.193(7) Uani 1 1 d . . .
C110 C 0.6645(16) 0.2743(5) 0.0094(16) 0.27(2) Uani 1 1 d . . .
H10F H 0.6468 0.2568 0.0277 0.408 Uiso 1 1 calc R . .
H10X H 0.7037 0.2688 -0.0022 0.408 Uiso 1 1 calc R . .
H10Y H 0.6409 0.2798 -0.0215 0.408 Uiso 1 1 calc R . .
C126 C 0.8421(11) 0.2236(4) -0.2913(8) 0.151(8) Uani 1 1 d . . .
H26D H 0.8213 0.2338 -0.3207 0.181 Uiso 1 1 calc R . .
H26E H 0.8837 0.2233 -0.3009 0.181 Uiso 1 1 calc R . .
O112 O 1.0216(7) 0.4381(4) 0.0169(7) 0.182(6) Uani 1 1 d . . .
C133 C 0.9222(7) 0.1346(4) -0.2126(8) 0.111(5) Uani 1 1 d . . .
H93 H 0.9550 0.1207 -0.2223 0.134 Uiso 1 1 calc R . .
C128 C 0.8505(6) 0.1744(3) -0.2432(7) 0.098(5) Uani 1 1 d . . .
C127 C 0.8228(10) 0.1926(6) -0.2898(10) 0.162(9) Uani 1 1 d . . .
H27D H 0.8329 0.1824 -0.3237 0.194 Uiso 1 1 calc R . .
H27E H 0.7801 0.1922 -0.2862 0.194 Uiso 1 1 calc R . .
C124 C 0.8411(11) 0.2794(4) -0.2461(9) 0.131(6) Uani 1 1 d . . .
H94 H 0.8106 0.2872 -0.2708 0.157 Uiso 1 1 calc R . .
C137 C 0.8549(11) 0.0882(4) -0.2006(9) 0.156(7) Uani 1 1 d . . .
H37E H 0.8856 0.0750 -0.1901 0.187 Uiso 1 1 calc R . .
H37D H 0.8164 0.0806 -0.2025 0.187 Uiso 1 1 calc R . .
C111 C 0.6090(12) 0.3137(8) 0.0669(13) 0.226(16) Uani 1 1 d . . .
H10D H 0.5895 0.3247 0.0381 0.340 Uiso 1 1 calc R . .
H10G H 0.6143 0.3275 0.0971 0.340 Uiso 1 1 calc R . .
H10E H 0.5853 0.2961 0.0777 0.340 Uiso 1 1 calc R . .
O106 O 1.0263(10) 0.3378(6) -0.1516(13) 0.310(17) Uani 1 1 d . . .
H6F H 1.0597 0.3333 -0.1618 0.466 Uiso 1 1 calc R . .
C106 C 1.0284(10) 0.3474(6) -0.1001(11) 0.34(2) Uani 1 1 d D . .
H06D H 1.0516 0.3665 -0.0966 0.407 Uiso 1 1 calc R . .
H6E H 1.0450 0.3313 -0.0769 0.407 Uiso 1 1 calc R . .
C138 C 0.9003(19) 0.2897(6) -0.2675(11) 0.180(11) Uani 1 1 d . . .
O122 O 0.9323(12) 0.3084(5) -0.2442(13) 0.243(11) Uani 1 1 d . . .
O123 O 0.9110(14) 0.2816(6) -0.3171(9) 0.286(14) Uani 1 1 d . . .


_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
C75 C80 1.496(19) . ?
C75 C74 1.57(2) . ?
C75 C76 1.574(18) . ?
C129 C131 1.48(2) . ?
C129 C130 1.514(19) . ?
C129 C128 1.57(2) . ?
S1 O10 1.394(15) . ?
S1 O9 1.432(12) . ?
S1 O8 1.479(15) . ?
S1 O3 1.585(11) . ?
S2 O12 1.384(18) . ?
S2 O11 1.374(14) . ?
S2 O13 1.535(19) . ?
S2 O4 1.582(13) . ?
O3 C3 1.470(18) . ?
C1 O1 1.290(17) . ?
C1 O5 1.466(18) . ?
C1 C2 1.47(2) . ?
O2 C2 1.393(17) . ?
O2 C7 1.39(3) . ?
O5 C5 1.355(19) . ?
O6 C6 1.40(2) . ?
C7 O7 1.19(3) . ?
C7 C8 1.39(4) . ?
C29 C31 1.51(2) . ?
C29 C28 1.51(2) . ?
C29 C30 1.58(2) . ?
O21 C36 1.39(2) . ?
C24 C38 1.47(2) . ?
C24 C23 1.51(2) . ?
C24 C25 1.59(2) . ?
O4 C4 1.44(2) . ?
C25 C26 1.53(2) . ?
C25 C30 1.56(2) . ?
C26 C27 1.49(2) . ?
C21 C30 1.48(2) . ?
C21 C22 1.62(3) . ?
C23 C22 1.53(2) . ?
C6 C5 1.59(3) . ?
C30 C39 1.54(2) . ?
C3 C4 1.49(2) . ?
C3 C2 1.52(2) . ?
C28 C27 1.55(2) . ?
C28 C36 1.54(2) . ?
C28 C34 1.55(2) . ?
C36 C35 1.54(3) . ?
C33 C34 1.50(3) . ?
C33 C35 1.52(3) . ?
C33 C32 1.55(2) . ?
C5 C4 1.58(2) . ?
C8 C9 1.54(4) . ?
C31 C32 1.49(2) . ?
C9 C10 1.35(5) . ?
C9 C11 1.47(3) . ?
O1 C22 1.426(17) . ?
C38 O22 1.214(17) . ?
C38 O23 1.29(2) . ?
C35 C37 1.41(3) . ?
S51 O58 1.448(10) . ?
S51 O60 1.463(11) . ?
S51 O59 1.483(10) . ?
S51 O53 1.620(9) . ?
S52 O61 1.347(17) . ?
S52 O63 1.378(15) . ?
S52 O62 1.45(2) . ?
S52 O54 1.590(12) . ?
O53 C53 1.414(16) . ?
O57 C57 1.198(16) . ?
O51 C51 1.440(18) . ?
O51 C72 1.447(17) . ?
O73 C88 1.42(2) . ?
O52 C52 1.420(15) . ?
O52 C57 1.415(19) . ?
O54 C54 1.440(19) . ?
C54 C55 1.50(2) . ?
C54 C53 1.541(19) . ?
C57 C58 1.430(19) . ?
O55 C51 1.412(16) . ?
O55 C55 1.435(19) . ?
C53 C52 1.53(2) . ?
C78 C77 1.44(2) . ?
C78 C84 1.511(18) . ?
C78 C79 1.55(2) . ?
C78 C85 1.59(2) . ?
O71 C85 1.457(19) . ?
C51 C52 1.52(2) . ?
C81 C79 1.540(19) . ?
C81 C82 1.57(2) . ?
C71 C72 1.52(2) . ?
C71 C80 1.588(19) . ?
C80 C89 1.58(2) . ?
C80 C79 1.61(2) . ?
C84 C83 1.50(2) . ?
C83 C86 1.48(3) . ?
C83 C82 1.53(3) . ?
C85 C86 1.50(2) . ?
C58 C59 1.46(3) . ?
C88 O72 1.22(2) . ?
C88 C74 1.47(2) . ?
C74 C73 1.54(2) . ?
C86 C87 1.27(2) . ?
C55 C56 1.48(4) . ?
C77 C76 1.49(2) . ?
C73 C72 1.52(2) . ?
C56 O56 1.01(3) . ?
C59 C60 1.38(3) . ?
C59 C61 1.49(4) . ?
S1O1 O110 1.374(11) . ?
S1O1 O109 1.406(11) . ?
S1O1 O108 1.426(11) . ?
S1O1 O103 1.622(10) . ?
S1O2 O113 1.368(14) . ?
S1O2 O111 1.395(14) . ?
S1O2 O112 1.447(16) . ?
S1O2 O104 1.639(10) . ?
O103 C103 1.48(2) . ?
O104 C104 1.376(16) . ?
O102 C107 1.40(2) . ?
O102 C102 1.490(19) . ?
O101 C101 1.360(16) . ?
O101 C122 1.464(18) . ?
C102 C101 1.51(2) . ?
C102 C103 1.54(2) . ?
C101 O105 1.45(2) . ?
C103 C104 1.48(2) . ?
C104 C105 1.50(2) . ?
C130 C139 1.50(2) . ?
C130 C121 1.58(2) . ?
C130 C125 1.63(2) . ?
C105 O105 1.49(2) . ?
C105 C106 1.552(18) . ?
C108 C107 1.45(2) . ?
C108 C109 1.50(3) . ?
C122 C123 1.45(2) . ?
C122 C121 1.53(2) . ?
C136 C137 1.37(3) . ?
C136 C133 1.43(2) . ?
C136 C135 1.55(3) . ?
O121 C135 1.56(3) . ?
C125 C126 1.44(2) . ?
C125 C124 1.55(2) . ?
C109 C111 1.49(4) . ?
C109 C110 1.53(4) . ?
C134 C128 1.50(2) . ?
C134 C133 1.63(3) . ?
C132 C133 1.48(2) . ?
C132 C131 1.51(2) . ?
C107 O107 1.23(2) . ?
C123 C124 1.56(3) . ?
C135 C128 1.53(2) . ?
C126 C127 1.39(3) . ?
C128 C127 1.52(3) . ?
C124 C138 1.50(4) . ?
O106 C106 1.34(4) . ?
C138 O122 1.22(3) . ?
C138 O123 1.30(3) . ?

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
C80 C75 C74 116.0(11) . . ?
C80 C75 C76 109.7(11) . . ?
C74 C75 C76 116.7(12) . . ?
C131 C129 C130 118.6(14) . . ?
C131 C129 C128 109.9(11) . . ?
C130 C129 C128 112.6(13) . . ?
O10 S1 O9 116.0(9) . . ?
O10 S1 O8 113.8(11) . . ?
O9 S1 O8 110.5(9) . . ?
O10 S1 O3 106.3(8) . . ?
O9 S1 O3 102.8(6) . . ?
O8 S1 O3 106.3(7) . . ?
O12 S2 O11 114.8(13) . . ?
O12 S2 O13 112.4(14) . . ?
O11 S2 O13 111.4(13) . . ?
O12 S2 O4 105.8(9) . . ?
O11 S2 O4 107.8(8) . . ?
O13 S2 O4 103.8(8) . . ?
C3 O3 S1 121.4(8) . . ?
O1 C1 O5 110.3(14) . . ?
O1 C1 C2 113.0(16) . . ?
O5 C1 C2 106.0(11) . . ?
C2 O2 C7 119.1(13) . . ?
C5 O5 C1 113.3(12) . . ?
O7 C7 C8 120(3) . . ?
O7 C7 O2 123.5(12) . . ?
C8 C7 O2 116(2) . . ?
C31 C29 C28 111.4(14) . . ?
C31 C29 C30 117.9(12) . . ?
C28 C29 C30 115.2(14) . . ?
C38 C24 C23 111.6(13) . . ?
C38 C24 C25 121.0(14) . . ?
C23 C24 C25 107.4(13) . . ?
C4 O4 S2 119.6(11) . . ?
C26 C25 C30 107.0(14) . . ?
C26 C25 C24 111.8(12) . . ?
C30 C25 C24 115.9(12) . . ?
C27 C26 C25 108.1(13) . . ?
C30 C21 C22 113.0(14) . . ?
C24 C23 C22 112.8(15) . . ?
O6 C6 C5 108.2(16) . . ?
C21 C30 C39 109.1(13) . . ?
C21 C30 C25 106.2(14) . . ?
C39 C30 C25 113.9(14) . . ?
C21 C30 C29 106.7(12) . . ?
C39 C30 C29 113.3(14) . . ?
C25 C30 C29 107.3(12) . . ?
O3 C3 C4 107.6(12) . . ?
O3 C3 C2 110.0(14) . . ?
C4 C3 C2 108.4(13) . . ?
C29 C28 C27 111.0(14) . . ?
C29 C28 C36 111.5(16) . . ?
C27 C28 C36 109.7(14) . . ?
C29 C28 C34 113.1(12) . . ?
C27 C28 C34 111.7(16) . . ?
C36 C28 C34 99.3(14) . . ?
O21 C36 C35 110.2(17) . . ?
O21 C36 C28 118.3(19) . . ?
C35 C36 C28 104.3(13) . . ?
C34 C33 C35 103.4(16) . . ?
C34 C33 C32 105.5(16) . . ?
C35 C33 C32 106.0(16) . . ?
O5 C5 C4 108.0(14) . . ?
O5 C5 C6 112.6(15) . . ?
C4 C5 C6 113.1(14) . . ?
O2 C2 C1 108.2(13) . . ?
O2 C2 C3 108.5(15) . . ?
C1 C2 C3 115.2(14) . . ?
C26 C27 C28 116.0(12) . . ?
C7 C8 C9 122(2) . . ?
O4 C4 C3 109.6(13) . . ?
O4 C4 C5 107.0(14) . . ?
C3 C4 C5 106.7(12) . . ?
C33 C34 C28 101.9(16) . . ?
C32 C31 C29 112.4(14) . . ?
C10 C9 C11 114(3) . . ?
C10 C9 C8 107(2) . . ?
C11 C9 C8 124(3) . . ?
C31 C32 C33 115.2(13) . . ?
C1 O1 C22 116.2(14) . . ?
O22 C38 O23 117.8(15) . . ?
O22 C38 C24 125.6(19) . . ?
O23 C38 C24 116.6(13) . . ?
C37 C35 C33 127(2) . . ?
C37 C35 C36 125.6(19) . . ?
C33 C35 C36 106.7(18) . . ?
O1 C22 C23 110.8(15) . . ?
O1 C22 C21 109.7(14) . . ?
C23 C22 C21 108.1(12) . . ?
O58 S51 O60 112.6(5) . . ?
O58 S51 O59 111.2(6) . . ?
O60 S51 O59 117.4(6) . . ?
O58 S51 O53 106.0(5) . . ?
O60 S51 O53 107.3(5) . . ?
O59 S51 O53 101.0(5) . . ?
O61 S52 O63 115.4(13) . . ?
O61 S52 O62 110.6(11) . . ?
O63 S52 O62 116.3(13) . . ?
O61 S52 O54 106.3(7) . . ?
O63 S52 O54 106.2(8) . . ?
O62 S52 O54 100.3(9) . . ?
C53 O53 S51 117.3(8) . . ?
C51 O51 C72 110.8(12) . . ?
C52 O52 C57 116.9(10) . . ?
C54 O54 S52 120.8(11) . . ?
O54 C54 C55 107.4(14) . . ?
O54 C54 C53 105.1(13) . . ?
C55 C54 C53 113.2(13) . . ?
O57 C57 O52 121.5(13) . . ?
O57 C57 C58 125.6(17) . . ?
O52 C57 C58 112.9(12) . . ?
C51 O55 C55 113.7(12) . . ?
O53 C53 C54 106.2(11) . . ?
O53 C53 C52 109.7(12) . . ?
C54 C53 C52 107.1(13) . . ?
C77 C78 C84 119.3(15) . . ?
C77 C78 C79 111.7(12) . . ?
C84 C78 C79 109.4(11) . . ?
C77 C78 C85 113.7(11) . . ?
C84 C78 C85 97.9(12) . . ?
C79 C78 C85 102.9(13) . . ?
O55 C51 O51 106.1(12) . . ?
O55 C51 C52 105.9(13) . . ?
O51 C51 C52 109.3(13) . . ?
C79 C81 C82 111.9(14) . . ?
C72 C71 C80 111.2(12) . . ?
C75 C80 C89 115.4(13) . . ?
C75 C80 C71 106.7(11) . . ?
C89 C80 C71 107.8(10) . . ?
C75 C80 C79 108.4(10) . . ?
C89 C80 C79 111.9(11) . . ?
C71 C80 C79 106.0(11) . . ?
C78 C79 C81 113.8(11) . . ?
C78 C79 C80 114.2(12) . . ?
C81 C79 C80 115.5(11) . . ?
O52 C52 C51 108.5(12) . . ?
O52 C52 C53 107.5(10) . . ?
C51 C52 C53 108.4(13) . . ?
C83 C84 C78 106.8(14) . . ?
C86 C83 C84 103.7(14) . . ?
C86 C83 C82 113.3(16) . . ?
C84 C83 C82 102.8(13) . . ?
O71 C85 C86 106.6(11) . . ?
O71 C85 C78 107.3(13) . . ?
C86 C85 C78 108.4(10) . . ?
C57 C58 C59 121.4(15) . . ?
O72 C88 O73 117.0(16) . . ?
O72 C88 C74 130.4(17) . . ?
O73 C88 C74 112.3(16) . . ?
C83 C82 C81 110.9(14) . . ?
C88 C74 C73 110.1(14) . . ?
C88 C74 C75 117.9(14) . . ?
C73 C74 C75 106.6(12) . . ?
C87 C86 C83 128.3(17) . . ?
C87 C86 C85 125.6(16) . . ?
C83 C86 C85 106.1(15) . . ?
O55 C55 C56 99.3(18) . . ?
O55 C55 C54 103.8(13) . . ?
C56 C55 C54 124(2) . . ?
C78 C77 C76 112.9(12) . . ?
C77 C76 C75 108.1(13) . . ?
C72 C73 C74 111.1(12) . . ?
O51 C72 C73 109.3(12) . . ?
O51 C72 C71 102.7(12) . . ?
C73 C72 C71 108.5(13) . . ?
O56 C56 C55 122(4) . . ?
C60 C59 C58 116(2) . . ?
C60 C59 C61 101(3) . . ?
C58 C59 C61 109(3) . . ?
O110 S1O1 O109 113.2(7) . . ?
O110 S1O1 O108 112.6(7) . . ?
O109 S1O1 O108 115.9(8) . . ?
O110 S1O1 O103 107.1(6) . . ?
O109 S1O1 O103 100.0(6) . . ?
O108 S1O1 O103 106.6(6) . . ?
O113 S1O2 O111 110.9(10) . . ?
O113 S1O2 O112 111.4(11) . . ?
O111 S1O2 O112 116.9(10) . . ?
O113 S1O2 O104 107.1(7) . . ?
O111 S1O2 O104 108.9(7) . . ?
O112 S1O2 O104 100.7(7) . . ?
C103 O103 S1O1 120.3(8) . . ?
C104 O104 S1O2 118.8(9) . . ?
C107 O102 C102 118.4(13) . . ?
C101 O101 C122 112.4(13) . . ?
O102 C102 C101 106.7(12) . . ?
O102 C102 C103 112.8(12) . . ?
C101 C102 C103 111.8(15) . . ?
O101 C101 O105 108.7(12) . . ?
O101 C101 C102 112.0(14) . . ?
O105 C101 C102 104.3(12) . . ?
C104 C103 O103 111.7(12) . . ?
C104 C103 C102 114.6(14) . . ?
O103 C103 C102 102.4(13) . . ?
O104 C104 C103 105.9(11) . . ?
O104 C104 C105 110.7(13) . . ?
C103 C104 C105 111.2(14) . . ?
C139 C130 C129 115.2(13) . . ?
C139 C130 C121 106.5(12) . . ?
C129 C130 C121 109.1(12) . . ?
C139 C130 C125 107.3(14) . . ?
C129 C130 C125 110.9(11) . . ?
C121 C130 C125 107.5(11) . . ?
O105 C105 C104 104.9(14) . . ?
O105 C105 C106 104.7(13) . . ?
C104 C105 C106 114.2(14) . . ?
C107 C108 C109 108.8(14) . . ?
C123 C122 O101 109.6(13) . . ?
C123 C122 C121 110.1(14) . . ?
O101 C122 C121 103.6(12) . . ?
C137 C136 C133 127.9(18) . . ?
C137 C136 C135 124.9(18) . . ?
C133 C136 C135 107.2(16) . . ?
C101 O105 C105 114.0(11) . . ?
C126 C125 C124 123.4(17) . . ?
C126 C125 C130 107.6(13) . . ?
C124 C125 C130 114.7(12) . . ?
C111 C109 C108 107.5(18) . . ?
C111 C109 C110 114(3) . . ?
C108 C109 C110 112(2) . . ?
C128 C134 C133 103.7(13) . . ?
C133 C132 C131 112.0(15) . . ?
O107 C107 O102 116.8(19) . . ?
O107 C107 C108 128(2) . . ?
O102 C107 C108 114.6(16) . . ?
C122 C123 C124 113.1(15) . . ?
C129 C131 C132 120.3(14) . . ?
C128 C135 C136 108.6(15) . . ?
C128 C135 O121 108(2) . . ?
C136 C135 O121 106.4(15) . . ?
C122 C121 C130 113.2(13) . . ?
C127 C126 C125 120(2) . . ?
C136 C133 C132 113.9(15) . . ?
C136 C133 C134 98.7(16) . . ?
C132 C133 C134 106.5(12) . . ?
C134 C128 C127 111.0(16) . . ?
C134 C128 C135 97.0(12) . . ?
C127 C128 C135 113.7(17) . . ?
C134 C128 C129 113.1(12) . . ?
C127 C128 C129 114.6(13) . . ?
C135 C128 C129 106.0(17) . . ?
C126 C127 C128 112.1(17) . . ?
C138 C124 C125 111.6(18) . . ?
C138 C124 C123 111.8(18) . . ?
C125 C124 C123 109.9(15) . . ?
O106 C106 C105 103(2) . . ?
O122 C138 O123 121(4) . . ?
O122 C138 C124 124(3) . . ?
O123 C138 C124 115(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 S1 O3 C3 -42.5(16) . . . . ?
O9 S1 O3 C3 -164.8(13) . . . . ?
O8 S1 O3 C3 79.1(14) . . . . ?
O1 C1 O5 C5 175.3(14) . . . . ?
C2 C1 O5 C5 -62.1(18) . . . . ?
C2 O2 C7 O7 -2(3) . . . . ?
C2 O2 C7 C8 -170.7(17) . . . . ?
O12 S2 O4 C4 176.9(15) . . . . ?
O11 S2 O4 C4 -59.9(15) . . . . ?
O13 S2 O4 C4 58.3(16) . . . . ?
C38 C24 C25 C26 -48.9(19) . . . . ?
C23 C24 C25 C26 -178.4(12) . . . . ?
C38 C24 C25 C30 74.1(19) . . . . ?
C23 C24 C25 C30 -55.5(16) . . . . ?
C30 C25 C26 C27 67.2(15) . . . . ?
C24 C25 C26 C27 -165.0(13) . . . . ?
C38 C24 C23 C22 -78.8(19) . . . . ?
C25 C24 C23 C22 55.9(16) . . . . ?
C22 C21 C30 C39 66.0(18) . . . . ?
C22 C21 C30 C25 -57.2(15) . . . . ?
C22 C21 C30 C29 -171.3(12) . . . . ?
C26 C25 C30 C21 -178.1(11) . . . . ?
C24 C25 C30 C21 56.5(15) . . . . ?
C26 C25 C30 C39 61.8(17) . . . . ?
C24 C25 C30 C39 -63.6(18) . . . . ?
C26 C25 C30 C29 -64.4(14) . . . . ?
C24 C25 C30 C29 170.2(11) . . . . ?
C31 C29 C30 C21 -57.8(16) . . . . ?
C28 C29 C30 C21 167.3(12) . . . . ?
C31 C29 C30 C39 62.2(18) . . . . ?
C28 C29 C30 C39 -72.6(17) . . . . ?
C31 C29 C30 C25 -171.2(12) . . . . ?
C28 C29 C30 C25 53.9(15) . . . . ?
S1 O3 C3 C4 131.7(12) . . . . ?
S1 O3 C3 C2 -110.4(13) . . . . ?
C31 C29 C28 C27 179.6(13) . . . . ?
C30 C29 C28 C27 -42.7(15) . . . . ?
C31 C29 C28 C36 56.9(16) . . . . ?
C30 C29 C28 C36 -165.3(12) . . . . ?
C31 C29 C28 C34 -54(2) . . . . ?
C30 C29 C28 C34 83.8(18) . . . . ?
C29 C28 C36 O21 154.2(16) . . . . ?
C27 C28 C36 O21 31(2) . . . . ?
C34 C28 C36 O21 -86.3(19) . . . . ?
C29 C28 C36 C35 -83.1(18) . . . . ?
C27 C28 C36 C35 153.5(16) . . . . ?
C34 C28 C36 C35 36(2) . . . . ?
C1 O5 C5 C4 68.2(16) . . . . ?
C1 O5 C5 C6 -166.1(14) . . . . ?
O6 C6 C5 O5 -61(2) . . . . ?
O6 C6 C5 C4 62(2) . . . . ?
C7 O2 C2 C1 134.0(16) . . . . ?
C7 O2 C2 C3 -100.4(16) . . . . ?
O1 C1 C2 O2 -64.0(18) . . . . ?
O5 C1 C2 O2 175.1(13) . . . . ?
O1 C1 C2 C3 174.4(12) . . . . ?
O5 C1 C2 C3 53.4(18) . . . . ?
O3 C3 C2 O2 66.5(15) . . . . ?
C4 C3 C2 O2 -176.2(13) . . . . ?
O3 C3 C2 C1 -172.1(12) . . . . ?
C4 C3 C2 C1 -54.8(17) . . . . ?
C25 C26 C27 C28 -58.1(19) . . . . ?
C29 C28 C27 C26 45.2(18) . . . . ?
C36 C28 C27 C26 168.9(16) . . . . ?
C34 C28 C27 C26 -82.1(18) . . . . ?
O7 C7 C8 C9 -45(3) . . . . ?
O2 C7 C8 C9 124(2) . . . . ?
S2 O4 C4 C3 123.2(13) . . . . ?
S2 O4 C4 C5 -121.5(12) . . . . ?
O3 C3 C4 O4 -71.2(17) . . . . ?
C2 C3 C4 O4 170.0(13) . . . . ?
O3 C3 C4 C5 173.3(14) . . . . ?
C2 C3 C4 C5 54.5(18) . . . . ?
O5 C5 C4 O4 179.3(12) . . . . ?
C6 C5 C4 O4 53.9(19) . . . . ?
O5 C5 C4 C3 -63.4(17) . . . . ?
C6 C5 C4 C3 171.2(16) . . . . ?
C35 C33 C34 C28 42.6(17) . . . . ?
C32 C33 C34 C28 -68.5(15) . . . . ?
C29 C28 C34 C33 69.1(18) . . . . ?
C27 C28 C34 C33 -164.8(13) . . . . ?
C36 C28 C34 C33 -49.1(17) . . . . ?
C28 C29 C31 C32 40.0(19) . . . . ?
C30 C29 C31 C32 -96.4(16) . . . . ?
C7 C8 C9 C10 -54(3) . . . . ?
C7 C8 C9 C11 170(3) . . . . ?
C29 C31 C32 C33 -46(2) . . . . ?
C34 C33 C32 C31 63(2) . . . . ?
C35 C33 C32 C31 -46(2) . . . . ?
O5 C1 O1 C22 -61.3(18) . . . . ?
C2 C1 O1 C22 -179.8(13) . . . . ?
C23 C24 C38 O22 15(3) . . . . ?
C25 C24 C38 O22 -113(2) . . . . ?
C23 C24 C38 O23 -166.1(19) . . . . ?
C25 C24 C38 O23 66(2) . . . . ?
C34 C33 C35 C37 155(2) . . . . ?
C32 C33 C35 C37 -95(2) . . . . ?
C34 C33 C35 C36 -19(2) . . . . ?
C32 C33 C35 C36 91.4(19) . . . . ?
O21 C36 C35 C37 -58(3) . . . . ?
C28 C36 C35 C37 174.3(19) . . . . ?
O21 C36 C35 C33 116.2(17) . . . . ?
C28 C36 C35 C33 -12(2) . . . . ?
C1 O1 C22 C23 -85.7(16) . . . . ?
C1 O1 C22 C21 155.0(13) . . . . ?
C24 C23 C22 O1 -178.7(13) . . . . ?
C24 C23 C22 C21 -58.5(16) . . . . ?
C30 C21 C22 O1 -178.7(13) . . . . ?
C30 C21 C22 C23 60.3(17) . . . . ?
O58 S51 O53 C53 84.4(10) . . . . ?
O60 S51 O53 C53 -36.2(10) . . . . ?
O59 S51 O53 C53 -159.6(9) . . . . ?
O61 S52 O54 C54 -65.9(14) . . . . ?
O63 S52 O54 C54 57.5(16) . . . . ?
O62 S52 O54 C54 178.9(13) . . . . ?
S52 O54 C54 C55 -114.6(13) . . . . ?
S52 O54 C54 C53 124.5(11) . . . . ?
C52 O52 C57 O57 1(2) . . . . ?
C52 O52 C57 C58 178.7(12) . . . . ?
S51 O53 C53 C54 126.5(11) . . . . ?
S51 O53 C53 C52 -118.1(10) . . . . ?
O54 C54 C53 O53 -70.4(14) . . . . ?
C55 C54 C53 O53 172.7(14) . . . . ?
O54 C54 C53 C52 172.4(12) . . . . ?
C55 C54 C53 C52 55.4(18) . . . . ?
C55 O55 C51 O51 172.5(13) . . . . ?
C55 O55 C51 C52 -71.4(16) . . . . ?
C72 O51 C51 O55 -65.9(15) . . . . ?
C72 O51 C51 C52 -179.7(11) . . . . ?
C74 C75 C80 C89 -64.3(16) . . . . ?
C76 C75 C80 C89 70.7(14) . . . . ?
C74 C75 C80 C71 55.5(16) . . . . ?
C76 C75 C80 C71 -169.6(11) . . . . ?
C74 C75 C80 C79 169.3(11) . . . . ?
C76 C75 C80 C79 -55.7(14) . . . . ?
C72 C71 C80 C75 -57.0(14) . . . . ?
C72 C71 C80 C89 67.5(15) . . . . ?
C72 C71 C80 C79 -172.5(11) . . . . ?
C77 C78 C79 C81 178.0(13) . . . . ?
C84 C78 C79 C81 -47.7(18) . . . . ?
C85 C78 C79 C81 55.6(14) . . . . ?
C77 C78 C79 C80 -46.3(16) . . . . ?
C84 C78 C79 C80 88.0(15) . . . . ?
C85 C78 C79 C80 -168.7(10) . . . . ?
C82 C81 C79 C78 38.5(19) . . . . ?
C82 C81 C79 C80 -96.6(16) . . . . ?
C75 C80 C79 C78 47.6(14) . . . . ?
C89 C80 C79 C78 -80.8(13) . . . . ?
C71 C80 C79 C78 161.9(10) . . . . ?
C75 C80 C79 C81 -177.5(12) . . . . ?
C89 C80 C79 C81 54.1(15) . . . . ?
C71 C80 C79 C81 -63.2(14) . . . . ?
C57 O52 C52 C51 140.5(13) . . . . ?
C57 O52 C52 C53 -102.5(14) . . . . ?
O55 C51 C52 O52 178.6(11) . . . . ?
O51 C51 C52 O52 -67.5(14) . . . . ?
O55 C51 C52 C53 62.2(15) . . . . ?
O51 C51 C52 C53 176.1(11) . . . . ?
O53 C53 C52 O52 72.9(14) . . . . ?
C54 C53 C52 O52 -172.2(12) . . . . ?
O53 C53 C52 C51 -170.0(10) . . . . ?
C54 C53 C52 C51 -55.1(15) . . . . ?
C77 C78 C84 C83 -161.9(14) . . . . ?
C79 C78 C84 C83 67.7(16) . . . . ?
C85 C78 C84 C83 -39.0(14) . . . . ?
C78 C84 C83 C86 41.7(15) . . . . ?
C78 C84 C83 C82 -76.5(16) . . . . ?
C77 C78 C85 O71 35.4(15) . . . . ?
C84 C78 C85 O71 -91.4(12) . . . . ?
C79 C78 C85 O71 156.5(9) . . . . ?
C77 C78 C85 C86 150.2(14) . . . . ?
C84 C78 C85 C86 23.3(16) . . . . ?
C79 C78 C85 C86 -88.7(13) . . . . ?
O57 C57 C58 C59 -12(3) . . . . ?
O52 C57 C58 C59 170(2) . . . . ?
C86 C83 C82 C81 -45(2) . . . . ?
C84 C83 C82 C81 66.7(19) . . . . ?
C79 C81 C82 C83 -49(2) . . . . ?
O72 C88 C74 C73 -3(3) . . . . ?
O73 C88 C74 C73 -176.9(13) . . . . ?
O72 C88 C74 C75 -125(2) . . . . ?
O73 C88 C74 C75 60.7(19) . . . . ?
C80 C75 C74 C88 67.6(18) . . . . ?
C76 C75 C74 C88 -64.2(18) . . . . ?
C80 C75 C74 C73 -56.6(16) . . . . ?
C76 C75 C74 C73 171.6(12) . . . . ?
C84 C83 C86 C87 157(2) . . . . ?
C82 C83 C86 C87 -93(2) . . . . ?
C84 C83 C86 C85 -24.4(16) . . . . ?
C82 C83 C86 C85 86.3(17) . . . . ?
O71 C85 C86 C87 -65(2) . . . . ?
C78 C85 C86 C87 179.3(19) . . . . ?
O71 C85 C86 C83 115.5(14) . . . . ?
C78 C85 C86 C83 0.2(17) . . . . ?
C51 O55 C55 C56 -164(2) . . . . ?
C51 O55 C55 C54 67.5(17) . . . . ?
O54 C54 C55 O55 -173.5(12) . . . . ?
C53 C54 C55 O55 -57.9(19) . . . . ?
O54 C54 C55 C56 75(3) . . . . ?
C53 C54 C55 C56 -169(2) . . . . ?
C84 C78 C77 C76 -74.2(18) . . . . ?
C79 C78 C77 C76 55.1(18) . . . . ?
C85 C78 C77 C76 171.2(13) . . . . ?
C78 C77 C76 C75 -64.1(16) . . . . ?
C80 C75 C76 C77 65.0(14) . . . . ?
C74 C75 C76 C77 -160.4(11) . . . . ?
C88 C74 C73 C72 -71.3(17) . . . . ?
C75 C74 C73 C72 57.6(16) . . . . ?
C51 O51 C72 C73 -107.6(14) . . . . ?
C51 O51 C72 C71 137.2(11) . . . . ?
C74 C73 C72 O51 -174.4(12) . . . . ?
C74 C73 C72 C71 -63.1(16) . . . . ?
C80 C71 C72 O51 177.5(10) . . . . ?
C80 C71 C72 C73 61.8(15) . . . . ?
O55 C55 C56 O56 -160(4) . . . . ?
C54 C55 C56 O56 -46(6) . . . . ?
C57 C58 C59 C60 174(3) . . . . ?
C57 C58 C59 C61 -74(3) . . . . ?
O110 S1O1 O103 C103 -54.0(12) . . . . ?
O109 S1O1 O103 C103 -172.1(11) . . . . ?
O108 S1O1 O103 C103 66.8(12) . . . . ?
O113 S1O2 O104 C104 73.1(13) . . . . ?
O111 S1O2 O104 C104 -46.9(13) . . . . ?
O112 S1O2 O104 C104 -170.4(13) . . . . ?
C107 O102 C102 C101 129.1(14) . . . . ?
C107 O102 C102 C103 -107.7(16) . . . . ?
C122 O101 C101 O105 -60.1(16) . . . . ?
C122 O101 C101 C102 -174.8(13) . . . . ?
O102 C102 C101 O101 -65.4(15) . . . . ?
C103 C102 C101 O101 170.8(13) . . . . ?
O102 C102 C101 O105 177.3(11) . . . . ?
C103 C102 C101 O105 53.4(15) . . . . ?
S1O1 O103 C103 C104 120.0(11) . . . . ?
S1O1 O103 C103 C102 -117.0(10) . . . . ?
O102 C102 C103 C104 -168.5(13) . . . . ?
C101 C102 C103 C104 -48.2(18) . . . . ?
O102 C102 C103 O103 70.4(14) . . . . ?
C101 C102 C103 O103 -169.2(12) . . . . ?
S1O2 O104 C104 C103 122.8(11) . . . . ?
S1O2 O104 C104 C105 -116.6(12) . . . . ?
O103 C103 C104 O104 -74.9(13) . . . . ?
C102 C103 C104 O104 169.3(12) . . . . ?
O103 C103 C104 C105 164.9(11) . . . . ?
C102 C103 C104 C105 49.1(18) . . . . ?
C131 C129 C130 C139 55(2) . . . . ?
C128 C129 C130 C139 -74.9(17) . . . . ?
C131 C129 C130 C121 -64.3(17) . . . . ?
C128 C129 C130 C121 165.4(11) . . . . ?
C131 C129 C130 C125 177.5(13) . . . . ?
C128 C129 C130 C125 47.2(15) . . . . ?
O104 C104 C105 O105 -173.0(11) . . . . ?
C103 C104 C105 O105 -55.6(16) . . . . ?
O104 C104 C105 C106 73(2) . . . . ?
C103 C104 C105 C106 -169.7(17) . . . . ?
C101 O101 C122 C123 -80.5(17) . . . . ?
C101 O101 C122 C121 162.0(13) . . . . ?
O101 C101 O105 C105 172.1(12) . . . . ?
C102 C101 O105 C105 -68.3(16) . . . . ?
C104 C105 O105 C101 70.0(17) . . . . ?
C106 C105 O105 C101 -169.5(17) . . . . ?
C139 C130 C125 C126 74.1(17) . . . . ?
C129 C130 C125 C126 -52.5(19) . . . . ?
C121 C130 C125 C126 -171.7(15) . . . . ?
C139 C130 C125 C124 -67.4(18) . . . . ?
C129 C130 C125 C124 166.0(15) . . . . ?
C121 C130 C125 C124 46.9(18) . . . . ?
C107 C108 C109 C111 163(2) . . . . ?
C107 C108 C109 C110 -71(2) . . . . ?
C102 O102 C107 O107 -5(2) . . . . ?
C102 O102 C107 C108 172.1(12) . . . . ?
C109 C108 C107 O107 -34(3) . . . . ?
C109 C108 C107 O102 150.0(17) . . . . ?
O101 C122 C123 C124 -175.7(14) . . . . ?
C121 C122 C123 C124 -62.4(19) . . . . ?
C130 C129 C131 C132 -95.5(18) . . . . ?
C128 C129 C131 C132 36(2) . . . . ?
C133 C132 C131 C129 -44(2) . . . . ?
C137 C136 C135 C128 -178(2) . . . . ?
C133 C136 C135 C128 2(2) . . . . ?
C137 C136 C135 O121 -62(3) . . . . ?
C133 C136 C135 O121 118.4(17) . . . . ?
C123 C122 C121 C130 61.0(18) . . . . ?
O101 C122 C121 C130 178.1(12) . . . . ?
C139 C130 C121 C122 63.5(17) . . . . ?
C129 C130 C121 C122 -171.6(13) . . . . ?
C125 C130 C121 C122 -51.3(16) . . . . ?
C124 C125 C126 C127 -164.1(19) . . . . ?
C130 C125 C126 C127 59(2) . . . . ?
C137 C136 C133 C132 -96(2) . . . . ?
C135 C136 C133 C132 84(2) . . . . ?
C137 C136 C133 C134 151(2) . . . . ?
C135 C136 C133 C134 -28.8(18) . . . . ?
C131 C132 C133 C136 -50(2) . . . . ?
C131 C132 C133 C134 58.0(18) . . . . ?
C128 C134 C133 C136 49.0(14) . . . . ?
C128 C134 C133 C132 -69.3(15) . . . . ?
C133 C134 C128 C127 -164.3(14) . . . . ?
C133 C134 C128 C135 -45.6(18) . . . . ?
C133 C134 C128 C129 65.2(16) . . . . ?
C136 C135 C128 C134 28(2) . . . . ?
O121 C135 C128 C134 -87.0(15) . . . . ?
C136 C135 C128 C127 144.8(18) . . . . ?
O121 C135 C128 C127 29.7(19) . . . . ?
C136 C135 C128 C129 -88.4(19) . . . . ?
O121 C135 C128 C129 156.5(13) . . . . ?
C131 C129 C128 C134 -48.9(19) . . . . ?
C130 C129 C128 C134 85.7(17) . . . . ?
C131 C129 C128 C127 -177.6(16) . . . . ?
C130 C129 C128 C127 -43.0(18) . . . . ?
C131 C129 C128 C135 56.2(17) . . . . ?
C130 C129 C128 C135 -169.2(13) . . . . ?
C125 C126 C127 C128 -55(3) . . . . ?
C134 C128 C127 C126 -86.7(19) . . . . ?
C135 C128 C127 C126 165.1(18) . . . . ?
C129 C128 C127 C126 43(2) . . . . ?
C126 C125 C124 C138 -59(3) . . . . ?
C130 C125 C124 C138 76(2) . . . . ?
C126 C125 C124 C123 176.4(18) . . . . ?
C130 C125 C124 C123 -49(2) . . . . ?
C122 C123 C124 C138 -68(2) . . . . ?
C122 C123 C124 C125 57(2) . . . . ?
O105 C105 C106 O106 67(3) . . . . ?
C104 C105 C106 O106 -179(2) . . . . ?
C125 C124 C138 O122 -128(3) . . . . ?
C123 C124 C138 O122 -5(4) . . . . ?
C125 C124 C138 O123 63(3) . . . . ?
C123 C124 C138 O123 -173(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        58.93
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.088


_database_code_depnum_ccdc_archive 'CCDC 840440'
