#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515624.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1515624
loop_
_publ_author_name
'Guo, Dong-Sheng'
'Uzunova, Vanya D.'
'Su, Xin'
'Liu, Yu'
'Nau, Werner M.'
_publ_section_title
;
 Operational calixarene-based fluorescent sensing systems for choline and
 acetylcholine and their application to enzymatic reactions
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1722
_journal_paper_doi               10.1039/c1sc00231g
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C154 H167 N6 O63.5 S10'
_chemical_formula_weight         3438.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.168(6)
_cell_length_b                   27.741(6)
_cell_length_c                   20.935(4)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.797
_cell_measurement_theta_min      1.530
_cell_volume                     15455(7)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41985
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7204
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         13491
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.1235
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3175
_refine_ls_wR_factor_ref         0.3744
_reflns_number_gt                7268
_reflns_number_total             13491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00231g.txt
_cod_data_source_block           r80221d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        15455(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C154 H167 N6 O63.50 S10'
_cod_database_code               1515624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.18897(7) 0.26499(8) 0.80559(9) 0.0584(5) Uani 1 1 d . . .
S2 S 0.42635(16) 0.21227(14) 0.8506(2) 0.0946(13) Uani 0.775(7) 1 d PDU A 1
O9 O 0.3749(3) 0.2017(3) 0.8093(4) 0.084(2) Uani 0.775(7) 1 d PDU A 1
O10 O 0.4581(4) 0.1727(4) 0.8931(6) 0.123(4) Uani 0.775(7) 1 d PDU A 1
O11 O 0.4587(5) 0.2389(5) 0.8241(7) 0.133(4) Uani 0.775(7) 1 d PDU A 1
S2' S 0.4545(6) 0.2232(5) 0.8648(6) 0.096(3) Uani 0.225(7) 1 d PDU A 2
O9' O 0.4344(9) 0.2419(9) 0.7925(9) 0.077(5) Uani 0.225(7) 1 d PDU A 2
O10' O 0.4530(11) 0.1708(6) 0.8583(13) 0.086(6) Uani 0.225(7) 1 d PDU A 2
O11' O 0.5072(8) 0.2370(11) 0.8963(15) 0.155(8) Uani 0.225(7) 1 d PDU A 2
S3 S 0.39119(8) 0.48149(9) 0.81588(10) 0.0794(7) Uani 1 1 d . . .
S4 S 0.34032(12) 0.68085(11) 1.00040(11) 0.0941(9) Uani 1 1 d . . .
S5 S 0.11335(8) 0.52306(10) 0.89586(11) 0.0860(9) Uani 1 1 d . . .
O1 O 0.3130(2) 0.3383(2) 1.0903(2) 0.0777(17) Uani 1 1 d . B .
H1 H 0.3128 0.3187 1.1195 0.117 Uiso 1 1 calc R . .
O2 O 0.4249(3) 0.3443(2) 1.0724(3) 0.0836(18) Uani 1 1 d . B .
H2 H 0.4499 0.3616 1.0877 0.125 Uiso 1 1 calc R . .
O3 O 0.4974(2) 0.4323(3) 1.1157(3) 0.109(3) Uani 1 1 d . B .
H3 H 0.5115 0.4558 1.1394 0.164 Uiso 1 1 calc R . .
O4 O 0.37507(17) 0.4840(2) 1.1140(2) 0.0740(16) Uani 1 1 d . B .
H4 H 0.3575 0.4766 1.1346 0.111 Uiso 1 1 d R . .
O5 O 0.29337(16) 0.43075(19) 1.1131(2) 0.0565(13) Uani 1 1 d . B .
H5 H 0.3167 0.4499 1.1236 0.085 Uiso 1 1 calc R . .
O6 O 0.2097(4) 0.2773(4) 0.7574(4) 0.070(3) Uani 0.574(9) 1 d PU B 3
O7 O 0.1378(3) 0.2848(5) 0.7854(5) 0.083(3) Uani 0.574(9) 1 d PU B 3
O8 O 0.1906(5) 0.2127(5) 0.8134(5) 0.093(3) Uani 0.574(9) 1 d PU B 3
O6' O 0.1656(7) 0.3035(6) 0.7622(7) 0.092(4) Uani 0.426(9) 1 d PU B 4
O7' O 0.1567(4) 0.2328(4) 0.8198(5) 0.048(3) Uani 0.426(9) 1 d PU B 4
O8' O 0.2252(5) 0.2383(6) 0.7886(7) 0.079(4) Uani 0.426(9) 1 d PU B 4
O12 O 0.3736(3) 0.4365(3) 0.7803(3) 0.106(2) Uani 1 1 d . . .
O13 O 0.4307(2) 0.5045(3) 0.8015(3) 0.108(3) Uani 1 1 d . . .
O14 O 0.3503(2) 0.5142(3) 0.8065(3) 0.101(2) Uani 1 1 d . . .
O15 O 0.3286(2) 0.6739(3) 0.9275(3) 0.093(2) Uani 1 1 d . . .
O16 O 0.3891(3) 0.7063(3) 1.0343(3) 0.129(3) Uani 1 1 d . . .
O17 O 0.3014(3) 0.7009(3) 1.0113(4) 0.123(3) Uani 1 1 d . . .
O18 O 0.1287(3) 0.5395(4) 0.8438(3) 0.131(3) Uani 1 1 d . . .
O19 O 0.0991(3) 0.5641(3) 0.9303(4) 0.129(3) Uani 1 1 d . . .
O20 O 0.0747(2) 0.4864(3) 0.8716(3) 0.107(2) Uani 1 1 d . . .
C1 C 0.2106(3) 0.3683(3) 1.0260(3) 0.0580(19) Uani 1 1 d . . .
H1A H 0.1758 0.3579 1.0093 0.070 Uiso 1 1 calc R . .
H1B H 0.2266 0.3610 1.0755 0.070 Uiso 1 1 calc R . .
C2 C 0.2357(2) 0.3385(3) 0.9894(3) 0.0511(17) Uani 1 1 d . B .
C3 C 0.2077(2) 0.3230(3) 0.9201(3) 0.0482(16) Uani 1 1 d . . .
H3A H 0.1755 0.3352 0.8954 0.058 Uiso 1 1 calc R B .
C4 C 0.2272(2) 0.2900(3) 0.8880(3) 0.0471(16) Uani 1 1 d . B .
C5 C 0.2752(3) 0.2722(3) 0.9245(4) 0.0570(18) Uani 1 1 d . . .
H5A H 0.2878 0.2493 0.9033 0.068 Uiso 1 1 calc R B .
C6 C 0.3058(2) 0.2880(3) 0.9938(4) 0.059(2) Uani 1 1 d . B .
C7 C 0.2845(3) 0.3207(3) 1.0235(4) 0.061(2) Uani 1 1 d . . .
C8 C 0.3574(3) 0.2661(4) 1.0330(5) 0.085(3) Uani 1 1 d . . .
H8A H 0.3534 0.2316 1.0365 0.102 Uiso 1 1 calc R B .
H8B H 0.3714 0.2789 1.0802 0.102 Uiso 1 1 calc R . .
C9 C 0.3954(2) 0.2744(3) 1.0009(4) 0.063(2) Uani 1 1 d . B .
C10 C 0.3973(3) 0.2450(3) 0.9500(4) 0.067(2) Uani 1 1 d . . .
H10 H 0.3753 0.2190 0.9352 0.080 Uiso 1 1 calc R B .
C11 C 0.4301(3) 0.2522(3) 0.9202(4) 0.081(3) Uani 1 1 d D A .
C12 C 0.4641(3) 0.2917(4) 0.9442(5) 0.081(3) Uani 1 1 d . . .
H12 H 0.4875 0.2965 0.9252 0.098 Uiso 1 1 calc R B .
C13 C 0.4633(3) 0.3237(3) 0.9963(4) 0.068(2) Uani 1 1 d . B .
C14 C 0.4279(3) 0.3143(3) 1.0230(4) 0.062(2) Uani 1 1 d . . .
C15 C 0.4983(3) 0.3659(4) 1.0188(6) 0.114(4) Uani 1 1 d . . .
H15A H 0.5225 0.3633 0.9982 0.137 Uiso 1 1 calc R B .
H15B H 0.5166 0.3653 1.0693 0.137 Uiso 1 1 calc R . .
C16 C 0.4708(3) 0.4132(4) 0.9974(5) 0.083(3) Uani 1 1 d . B .
C17 C 0.4445(2) 0.4251(3) 0.9259(4) 0.071(2) Uani 1 1 d . . .
H17 H 0.4436 0.4032 0.8918 0.085 Uiso 1 1 calc R B .
C18 C 0.4204(2) 0.4680(3) 0.9061(4) 0.060(2) Uani 1 1 d . B .
C19 C 0.4213(3) 0.5003(4) 0.9559(4) 0.071(2) Uani 1 1 d . . .
H19 H 0.4050 0.5298 0.9423 0.085 Uiso 1 1 calc R B .
C20 C 0.4468(3) 0.4895(4) 1.0276(4) 0.073(3) Uani 1 1 d . B .
C21 C 0.4717(3) 0.4464(5) 1.0460(5) 0.088(4) Uani 1 1 d . . .
C22 C 0.4487(3) 0.5232(5) 1.0850(5) 0.103(4) Uani 1 1 d . . .
H22A H 0.4578 0.5046 1.1277 0.124 Uiso 1 1 calc R B .
H22B H 0.4753 0.5464 1.0928 0.124 Uiso 1 1 calc R . .
C23 C 0.4015(3) 0.5503(4) 1.0728(4) 0.075(3) Uani 1 1 d . B .
C24 C 0.3923(4) 0.5958(5) 1.0463(5) 0.099(4) Uani 1 1 d . . .
H24 H 0.4160 0.6100 1.0331 0.118 Uiso 1 1 calc R B .
C25 C 0.3480(3) 0.6238(3) 1.0372(4) 0.072(2) Uani 1 1 d . B .
C26 C 0.3142(3) 0.6023(3) 1.0595(3) 0.0585(19) Uani 1 1 d . . .
H26 H 0.2858 0.6191 1.0564 0.070 Uiso 1 1 calc R B .
C27 C 0.3224(2) 0.5546(3) 1.0872(3) 0.0490(17) Uani 1 1 d . B .
C28 C 0.3651(3) 0.5309(3) 1.0906(3) 0.060(2) Uani 1 1 d . . .
C29 C 0.2864(2) 0.5339(3) 1.1145(3) 0.0522(17) Uani 1 1 d . . .
H29A H 0.2699 0.5601 1.1275 0.063 Uiso 1 1 calc R B .
H29B H 0.3051 0.5154 1.1565 0.063 Uiso 1 1 calc R . .
C30 C 0.2463(2) 0.5015(3) 1.0617(3) 0.0454(16) Uani 1 1 d . B .
C31 C 0.2042(2) 0.5233(3) 1.0100(3) 0.0518(17) Uani 1 1 d . . .
H31 H 0.2016 0.5567 1.0078 0.062 Uiso 1 1 calc R B .
C32 C 0.1661(2) 0.4951(3) 0.9617(3) 0.0574(19) Uani 1 1 d . B .
C33 C 0.1692(2) 0.4453(3) 0.9677(3) 0.056(2) Uani 1 1 d . . .
H33 H 0.1425 0.4269 0.9371 0.067 Uiso 1 1 calc R B .
C34 C 0.2108(2) 0.4213(3) 1.0180(3) 0.0522(18) Uani 1 1 d . B .
C35 C 0.2498(2) 0.4516(3) 1.0635(3) 0.0518(19) Uani 1 1 d . . .
N1 N 0.2099(2) 0.8602(3) 0.7146(4) 0.080(2) Uani 1 1 d . . .
N2 N 0.4082(2) 1.0285(3) 0.8182(3) 0.072(2) Uani 1 1 d . . .
N3 N 0.5633(2) 0.2603(2) 0.1385(3) 0.0595(16) Uani 1 1 d . . .
C36 C 0.2457(3) 0.8595(3) 0.7832(4) 0.069(2) Uani 1 1 d . . .
C37 C 0.2464(3) 0.8250(4) 0.8303(6) 0.095(3) Uani 1 1 d . . .
H37 H 0.2217 0.8013 0.8163 0.114 Uiso 1 1 calc R . .
C38 C 0.2830(4) 0.8246(4) 0.8986(5) 0.089(3) Uani 1 1 d . . .
H38 H 0.2820 0.8014 0.9301 0.107 Uiso 1 1 calc R . .
C39 C 0.3223(3) 0.8596(4) 0.9204(5) 0.080(2) Uani 1 1 d . . .
H39 H 0.3473 0.8592 0.9656 0.096 Uiso 1 1 calc R . .
C40 C 0.3223(3) 0.8931(3) 0.8741(4) 0.066(2) Uani 1 1 d . . .
H40 H 0.3473 0.9165 0.8884 0.080 Uiso 1 1 calc R . .
C41 C 0.2856(3) 0.8939(3) 0.8046(4) 0.067(2) Uani 1 1 d . . .
C42 C 0.2856(2) 0.9279(3) 0.7544(3) 0.059(2) Uani 1 1 d . . .
C43 C 0.2497(3) 0.9264(3) 0.6861(3) 0.066(2) Uani 1 1 d . . .
C44 C 0.2487(2) 0.9600(3) 0.6340(3) 0.065(2) Uani 1 1 d . . .
H44 H 0.2743 0.9828 0.6457 0.078 Uiso 1 1 calc R . .
C45 C 0.2122(3) 0.9602(4) 0.5684(4) 0.078(3) Uani 1 1 d . . .
H45 H 0.2120 0.9837 0.5365 0.094 Uiso 1 1 calc R . .
C46 C 0.1748(3) 0.9250(4) 0.5486(4) 0.078(3) Uani 1 1 d . . .
H46 H 0.1501 0.9249 0.5031 0.094 Uiso 1 1 calc R . .
C47 C 0.1738(2) 0.8919(3) 0.5931(4) 0.070(2) Uani 1 1 d . . .
H47 H 0.1493 0.8679 0.5784 0.083 Uiso 1 1 calc R . .
C48 C 0.2111(3) 0.8929(3) 0.6653(4) 0.070(2) Uani 1 1 d . . .
C49 C 0.1681(3) 0.8243(4) 0.6934(5) 0.098(3) Uani 1 1 d . . .
H49A H 0.1464 0.8288 0.6449 0.147 Uiso 1 1 calc R . .
H49B H 0.1493 0.8288 0.7214 0.147 Uiso 1 1 calc R . .
H49C H 0.1818 0.7923 0.7004 0.147 Uiso 1 1 calc R . .
C50 C 0.3280(2) 0.9638(3) 0.7763(3) 0.0551(19) Uani 1 1 d . . .
C51 C 0.3202(2) 1.0114(3) 0.7892(3) 0.0558(19) Uani 1 1 d . . .
C52 C 0.2721(2) 1.0299(3) 0.7807(3) 0.0528(18) Uani 1 1 d . . .
H52 H 0.2448 1.0092 0.7679 0.063 Uiso 1 1 calc R . .
C53 C 0.2661(3) 1.0771(3) 0.7912(4) 0.065(2) Uani 1 1 d . . .
H53 H 0.2344 1.0890 0.7834 0.078 Uiso 1 1 calc R . .
C54 C 0.3077(3) 1.1083(3) 0.8139(4) 0.069(2) Uani 1 1 d . . .
H54 H 0.3031 1.1405 0.8218 0.083 Uiso 1 1 calc R . .
C55 C 0.3554(3) 1.0926(4) 0.8248(4) 0.070(2) Uani 1 1 d . . .
H55 H 0.3826 1.1137 0.8407 0.084 Uiso 1 1 calc R . .
C56 C 0.3616(3) 1.0449(3) 0.8115(3) 0.062(2) Uani 1 1 d . . .
C57 C 0.4161(3) 0.9827(4) 0.8046(3) 0.073(3) Uani 1 1 d . . .
C58 C 0.4650(3) 0.9666(5) 0.8128(4) 0.084(3) Uani 1 1 d . . .
H58 H 0.4913 0.9886 0.8254 0.101 Uiso 1 1 calc R . .
C59 C 0.4732(4) 0.9208(5) 0.8027(4) 0.095(4) Uani 1 1 d . . .
H59 H 0.5056 0.9105 0.8117 0.114 Uiso 1 1 calc R . .
C60 C 0.4342(4) 0.8885(5) 0.7792(4) 0.097(4) Uani 1 1 d . . .
H60 H 0.4407 0.8570 0.7701 0.116 Uiso 1 1 calc R . .
C61 C 0.3854(3) 0.9008(4) 0.7682(3) 0.076(3) Uani 1 1 d . . .
H61 H 0.3598 0.8779 0.7520 0.091 Uiso 1 1 calc R . .
C62 C 0.3751(3) 0.9486(3) 0.7821(3) 0.066(2) Uani 1 1 d . . .
C63 C 0.4523(3) 1.0625(5) 0.8423(6) 0.106(4) Uani 1 1 d . . .
H63A H 0.4819 1.0460 0.8737 0.159 Uiso 1 1 calc R . .
H63B H 0.4456 1.0895 0.8659 0.159 Uiso 1 1 calc R . .
H63C H 0.4576 1.0738 0.8024 0.159 Uiso 1 1 calc R . .
C64 C 0.5730(2) 0.3007(3) 0.1798(4) 0.059(2) Uani 1 1 d . . .
C65 C 0.6073(3) 0.3374(4) 0.1793(5) 0.079(3) Uani 1 1 d . . .
H65 H 0.6243 0.3342 0.1503 0.095 Uiso 1 1 calc R . .
C66 C 0.6154(3) 0.3769(4) 0.2214(5) 0.083(3) Uani 1 1 d . . .
H66 H 0.6368 0.4009 0.2188 0.100 Uiso 1 1 calc R . .
C67 C 0.5930(3) 0.3828(3) 0.2676(4) 0.080(3) Uani 1 1 d . . .
H67 H 0.5999 0.4100 0.2959 0.096 Uiso 1 1 calc R . .
C68 C 0.5603(3) 0.3481(3) 0.2715(3) 0.068(2) Uani 1 1 d . . .
H68 H 0.5464 0.3513 0.3042 0.081 Uiso 1 1 calc R . .
C69 C 0.5475(2) 0.3073(3) 0.2255(3) 0.0529(17) Uani 1 1 d . . .
C70 C 0.5116(2) 0.2739(3) 0.2237(3) 0.0493(16) Uani 1 1 d . . .
C71 C 0.4964(2) 0.2376(3) 0.1722(3) 0.0483(16) Uani 1 1 d . . .
C72 C 0.4552(2) 0.2057(3) 0.1618(3) 0.0491(16) Uani 1 1 d . . .
H72 H 0.4366 0.2093 0.1884 0.059 Uiso 1 1 calc R . .
C73 C 0.4434(3) 0.1703(3) 0.1129(3) 0.0578(18) Uani 1 1 d . . .
H73 H 0.4170 0.1494 0.1071 0.069 Uiso 1 1 calc R . .
C74 C 0.4697(3) 0.1645(3) 0.0718(4) 0.0607(19) Uani 1 1 d . . .
H74 H 0.4606 0.1399 0.0387 0.073 Uiso 1 1 calc R . .
C75 C 0.5088(3) 0.1940(3) 0.0784(3) 0.0592(19) Uani 1 1 d . . .
H75 H 0.5255 0.1899 0.0493 0.071 Uiso 1 1 calc R . .
C76 C 0.5237(2) 0.2302(3) 0.1289(3) 0.0506(17) Uani 1 1 d . . .
C77 C 0.5967(3) 0.2489(4) 0.1025(4) 0.075(2) Uani 1 1 d . . .
H77A H 0.5830 0.2628 0.0564 0.112 Uiso 1 1 calc R . .
H77B H 0.5992 0.2146 0.0990 0.112 Uiso 1 1 calc R . .
H77C H 0.6295 0.2621 0.1288 0.112 Uiso 1 1 calc R . .
O21 O 0.33333(18) 0.1833(2) 0.6961(2) 0.0693(17) Uani 1 1 d . . .
O22 O 0.2551(2) 0.2028(3) 0.6963(3) 0.095(2) Uani 1 1 d . . .
O23 O 0.3959(3) 0.7809(3) 0.1029(3) 0.103(2) Uani 1 1 d . . .
O24 O 0.2037(3) 0.6064(3) 0.8587(3) 0.108(2) Uani 1 1 d . . .
O25 O 0.0432(3) 0.4524(4) 0.9856(4) 0.136(3) Uani 1 1 d . . .
O26 O 0.0614(3) 0.5429(4) 0.0395(4) 0.136(3) Uani 1 1 d . . .
O27 O 0.3002(3) 0.5738(3) 0.8813(4) 0.119(3) Uani 1 1 d . . .
O28 O 0.0972(3) 0.6488(3) 0.8206(5) 0.134(3) Uani 1 1 d . . .
O29 O 0.5000 0.4511(8) 0.7500 0.134(6) Uani 0.70 2 d SP . .
O30 O 0.5615(5) 0.1632(7) 0.9440(6) 0.135(7) Uani 0.50 1 d P . .
O31 O 0.5000 0.1514(9) 0.7500 0.119(8) Uani 0.50 2 d SP . .
O32 O 0.4026(6) 0.3612(6) 0.7211(8) 0.112(5) Uani 0.50 1 d P . .
O32' O 0.4413(9) 0.3874(11) 0.7254(12) 0.091(8) Uani 0.25 1 d P . .
O33 O 0.4912(5) 0.6520(5) 0.1700(5) 0.094(4) Uani 0.50 1 d P . .
O34 O 0.1940(5) 0.6928(8) 0.9323(6) 0.154(9) Uani 0.50 1 d P . .
O35 O 0.3519(5) 0.7345(5) 0.1641(7) 0.096(4) Uani 0.50 1 d P . .
O36 O 0.5345(10) 0.2514(9) 0.8045(8) 0.080(9) Uani 0.25 1 d P C 5
O36' O 0.5000 0.2528(9) 0.7500 0.110(17) Uani 0.30 2 d SP D 6
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'
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_3
O6' S1 O7' 115.7(9) .
O6' S1 O6 65.5(9) .
O7' S1 O6 144.9(6) .
O6' S1 O8' 116.5(10) .
O7' S1 O8' 110.0(9) .
O6 S1 O8' 51.7(7) .
O6' S1 O8 145.5(7) .
O7' S1 O8 48.9(6) .
O6 S1 O8 108.4(7) .
O8' S1 O8 61.6(8) .
O6' S1 O7 50.1(8) .
O7' S1 O7 67.4(7) .
O6 S1 O7 112.5(6) .
O8' S1 O7 150.6(6) .
O8 S1 O7 112.7(7) .
O6' S1 C4 106.3(7) .
O7' S1 C4 104.5(4) .
O6 S1 C4 108.6(4) .
O8' S1 C4 102.1(6) .
O8 S1 C4 107.6(5) .
O7 S1 C4 107.0(4) .
O9 S2 O11 123.6(7) .
O9 S2 O10 117.3(7) .
O11 S2 O10 105.0(8) .
O9 S2 C11 108.5(5) .
O11 S2 C11 99.2(6) .
O10 S2 C11 99.0(6) .
O11' S2' O10' 106.9(9) .
O11' S2' O9' 106.0(9) .
O10' S2' O9' 105.7(9) .
O11' S2' C11 102.5(17) .
O10' S2' C11 120.3(13) .
O9' S2' C11 114.3(12) .
O12 S3 O14 112.0(4) .
O12 S3 O13 114.8(5) .
O14 S3 O13 112.1(5) .
O12 S3 C18 106.5(4) .
O14 S3 C18 106.7(4) .
O13 S3 C18 103.8(3) .
O17 S4 O15 112.4(5) .
O17 S4 O16 115.3(6) .
O15 S4 O16 109.7(4) .
O17 S4 C25 105.2(4) .
O15 S4 C25 106.3(4) .
O16 S4 C25 107.3(5) .
O18 S5 O20 113.7(4) .
O18 S5 O19 111.4(6) .
O20 S5 O19 112.0(5) .
O18 S5 C32 107.0(4) .
O20 S5 C32 105.7(4) .
O19 S5 C32 106.4(4) .
C7 O1 H1 109.5 .
C14 O2 H2 109.5 .
C21 O3 H3 109.5 .
C28 O4 H4 109.5 .
C35 O5 H5 109.5 .
C34 C1 C2 117.6(5) .
C34 C1 H1A 107.9 .
C2 C1 H1A 107.9 .
C34 C1 H1B 107.9 .
C2 C1 H1B 107.9 .
H1A C1 H1B 107.2 .
C7 C2 C3 117.2(7) .
C7 C2 C1 122.8(6) .
C3 C2 C1 119.6(6) .
C4 C3 C2 121.4(6) .
C4 C3 H3A 119.3 .
C2 C3 H3A 119.3 .
C5 C4 C3 119.5(6) .
C5 C4 S1 119.3(6) .
C3 C4 S1 120.8(5) .
C4 C5 C6 121.4(7) .
C4 C5 H5A 119.3 .
C6 C5 H5A 119.3 .
C7 C6 C5 116.7(6) .
C7 C6 C8 123.4(7) .
C5 C6 C8 119.7(8) .
C6 C7 O1 119.2(7) .
C6 C7 C2 123.8(6) .
O1 C7 C2 117.0(8) .
C6 C8 C9 116.0(6) .
C6 C8 H8A 108.3 .
C9 C8 H8A 108.3 .
C6 C8 H8B 108.3 .
C9 C8 H8B 108.3 .
H8A C8 H8B 107.4 .
C10 C9 C14 119.6(7) .
C10 C9 C8 121.4(8) .
C14 C9 C8 119.0(8) .
C11 C10 C9 122.3(8) .
C11 C10 H10 118.8 .
C9 C10 H10 118.8 .
C10 C11 C12 118.2(7) .
C10 C11 S2' 141.2(9) .
C12 C11 S2' 99.8(8) .
C10 C11 S2 117.6(7) .
C12 C11 S2 124.2(7) .
S2' C11 S2 26.1(5) .
C13 C12 C11 121.7(7) .
C13 C12 H12 119.2 .
C11 C12 H12 119.2 .
C14 C13 C12 116.3(8) .
C14 C13 C15 123.1(10) .
C12 C13 C15 120.6(9) .
O2 C14 C13 118.7(8) .
O2 C14 C9 119.4(7) .
C13 C14 C9 121.9(8) .
C13 C15 C16 112.1(7) .
C13 C15 H15A 109.2 .
C16 C15 H15A 109.2 .
C13 C15 H15B 109.2 .
C16 C15 H15B 109.2 .
H15A C15 H15B 107.9 .
C21 C16 C17 117.8(9) .
C21 C16 C15 121.3(9) .
C17 C16 C15 120.9(11) .
C18 C17 C16 121.3(9) .
C18 C17 H17 119.4 .
C16 C17 H17 119.4 .
C17 C18 C19 119.8(7) .
C17 C18 S3 118.4(7) .
C19 C18 S3 121.8(6) .
C18 C19 C20 120.6(9) .
C18 C19 H19 119.7 .
C20 C19 H19 119.7 .
C21 C20 C19 118.4(9) .
C21 C20 C22 118.4(8) .
C19 C20 C22 123.3(10) .
C16 C21 C20 122.2(8) .
C16 C21 O3 115.4(11) .
C20 C21 O3 122.3(11) .
C23 C22 C20 116.5(7) .
C23 C22 H22A 108.2 .
C20 C22 H22A 108.2 .
C23 C22 H22B 108.2 .
C20 C22 H22B 108.2 .
H22A C22 H22B 107.3 .
C24 C23 C28 115.5(9) .
C24 C23 C22 123.4(8) .
C28 C23 C22 121.1(9) .
C23 C24 C25 124.4(8) .
C23 C24 H24 117.8 .
C25 C24 H24 117.8 .
C26 C25 C24 116.2(8) .
C26 C25 S4 124.2(8) .
C24 C25 S4 119.5(7) .
C25 C26 C27 120.8(8) .
C25 C26 H26 119.6 .
C27 C26 H26 119.6 .
C28 C27 C26 117.5(6) .
C28 C27 C29 123.6(7) .
C26 C27 C29 118.8(6) .
C23 C28 O4 113.1(8) .
C23 C28 C27 125.4(8) .
O4 C28 C27 121.5(6) .
C27 C29 C30 113.3(5) .
C27 C29 H29A 108.9 .
C30 C29 H29A 108.9 .
C27 C29 H29B 108.9 .
C30 C29 H29B 108.9 .
H29A C29 H29B 107.7 .
C35 C30 C31 118.9(6) .
C35 C30 C29 122.8(6) .
C31 C30 C29 118.3(7) .
C32 C31 C30 120.2(7) .
C32 C31 H31 119.9 .
C30 C31 H31 119.9 .
C33 C32 C31 119.4(6) .
C33 C32 S5 120.7(5) .
C31 C32 S5 119.9(6) .
C32 C33 C34 122.8(6) .
C32 C33 H33 118.6 .
C34 C33 H33 118.6 .
C33 C34 C35 115.6(7) .
C33 C34 C1 120.8(6) .
C35 C34 C1 123.4(6) .
C30 C35 O5 117.9(5) .
C30 C35 C34 122.8(6) .
O5 C35 C34 119.3(7) .
C48 N1 C36 122.9(8) .
C48 N1 C49 118.8(7) .
C36 N1 C49 118.3(9) .
C57 N2 C56 122.5(7) .
C57 N2 C63 117.7(7) .
C56 N2 C63 119.8(8) .
C76 N3 C64 122.2(6) .
C76 N3 C77 118.9(7) .
C64 N3 C77 118.9(6) .
C37 C36 N1 122.6(9) .
C37 C36 C41 118.2(7) .
N1 C36 C41 119.1(8) .
C36 C37 C38 121.7(10) .
C36 C37 H37 119.2 .
C38 C37 H37 119.2 .
C37 C38 C39 120.0(9) .
C37 C38 H38 120.0 .
C39 C38 H38 120.0 .
C40 C39 C38 118.6(8) .
C40 C39 H39 120.7 .
C38 C39 H39 120.7 .
C39 C40 C41 122.1(9) .
C39 C40 H40 119.0 .
C41 C40 H40 119.0 .
C40 C41 C42 123.1(8) .
C40 C41 C36 119.3(8) .
C42 C41 C36 117.5(7) .
C43 C42 C41 121.2(8) .
C43 C42 C50 120.8(8) .
C41 C42 C50 117.8(6) .
C42 C43 C48 121.1(8) .
C42 C43 C44 122.7(8) .
C48 C43 C44 116.1(6) .
C45 C44 C43 122.7(9) .
C45 C44 H44 118.6 .
C43 C44 H44 118.6 .
C44 C45 C46 119.6(9) .
C44 C45 H45 120.2 .
C46 C45 H45 120.2 .
C47 C46 C45 121.4(7) .
C47 C46 H46 119.3 .
C45 C46 H46 119.3 .
C46 C47 C48 119.7(8) .
C46 C47 H47 120.1 .
C48 C47 H47 120.1 .
N1 C48 C43 118.1(6) .
N1 C48 C47 121.7(9) .
C43 C48 C47 120.3(9) .
N1 C49 H49A 109.5 .
N1 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
N1 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C51 C50 C62 120.5(7) .
C51 C50 C42 120.6(6) .
C62 C50 C42 118.9(7) .
C50 C51 C52 123.3(7) .
C50 C51 C56 119.6(6) .
C52 C51 C56 117.1(7) .
C53 C52 C51 120.9(7) .
C53 C52 H52 119.6 .
C51 C52 H52 119.6 .
C52 C53 C54 120.0(7) .
C52 C53 H53 120.0 .
C54 C53 H53 120.0 .
C55 C54 C53 122.2(8) .
C55 C54 H54 118.9 .
C53 C54 H54 118.9 .
C56 C55 C54 118.3(8) .
C56 C55 H55 120.9 .
C54 C55 H55 120.9 .
C55 C56 N2 119.9(8) .
C55 C56 C51 121.5(7) .
N2 C56 C51 118.6(8) .
N2 C57 C58 121.2(9) .
N2 C57 C62 119.8(7) .
C58 C57 C62 119.0(10) .
C59 C58 C57 120.8(11) .
C59 C58 H58 119.6 .
C57 C58 H58 119.6 .
C58 C59 C60 120.5(9) .
C58 C59 H59 119.8 .
C60 C59 H59 119.8 .
C59 C60 C61 122.9(10) .
C59 C60 H60 118.6 .
C61 C60 H60 118.6 .
C60 C61 C62 118.9(10) .
C60 C61 H61 120.5 .
C62 C61 H61 120.5 .
C50 C62 C61 123.3(8) .
C50 C62 C57 119.0(8) .
C61 C62 C57 117.7(7) .
N2 C63 H63A 109.5 .
N2 C63 H63B 109.5 .
H63A C63 H63B 109.5 .
N2 C63 H63C 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
N3 C64 C65 122.6(8) .
N3 C64 C69 119.5(6) .
C65 C64 C69 117.9(8) .
C66 C65 C64 120.1(9) .
C66 C65 H65 119.9 .
C64 C65 H65 119.9 .
C65 C66 C67 122.7(8) .
C65 C66 H66 118.6 .
C67 C66 H66 118.6 .
C66 C67 C68 119.8(9) .
C66 C67 H67 120.1 .
C68 C67 H67 120.1 .
C67 C68 C69 120.4(8) .
C67 C68 H68 119.8 .
C69 C68 H68 119.8 .
C70 C69 C68 122.1(7) .
C70 C69 C64 119.1(7) .
C68 C69 C64 118.8(7) .
C69 C70 C71 119.8(6) .
C69 C70 C70 122.6(5) 2_655
C71 C70 C70 117.6(5) 2_655
C70 C71 C72 122.6(6) .
C70 C71 C76 120.0(6) .
C72 C71 C76 117.3(6) .
C73 C72 C71 119.9(7) .
C73 C72 H72 120.1 .
C71 C72 H72 120.1 .
C72 C73 C74 121.5(7) .
C72 C73 H73 119.3 .
C74 C73 H73 119.3 .
C75 C74 C73 121.6(7) .
C75 C74 H74 119.2 .
C73 C74 H74 119.2 .
C74 C75 C76 119.9(7) .
C74 C75 H75 120.1 .
C76 C75 H75 120.1 .
N3 C76 C75 122.2(6) .
N3 C76 C71 117.9(6) .
C75 C76 C71 119.8(6) .
N3 C77 H77A 109.5 .
N3 C77 H77B 109.5 .
H77A C77 H77B 109.5 .
N3 C77 H77C 109.5 .
H77A C77 H77C 109.5 .
H77B C77 H77C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O6' 1.386(15) .
S1 O7' 1.415(9) .
S1 O6 1.416(8) .
S1 O8' 1.448(13) .
S1 O8 1.458(14) .
S1 O7 1.480(10) .
S1 C4 1.768(6) .
S2 O9 1.423(7) .
S2 O11 1.476(8) .
S2 O10 1.477(8) .
S2 C11 1.797(7) .
S2' O11' 1.454(10) .
S2' O10' 1.461(10) .
S2' O9' 1.474(10) .
S2' C11 1.783(9) .
S3 O12 1.436(7) .
S3 O14 1.447(8) .
S3 O13 1.453(7) .
S3 C18 1.766(7) .
S4 O17 1.363(9) .
S4 O15 1.434(6) .
S4 O16 1.484(7) .
S4 C25 1.733(9) .
S5 O18 1.412(7) .
S5 O20 1.448(6) .
S5 O19 1.494(9) .
S5 C32 1.770(7) .
O1 C7 1.391(8) .
O1 H1 0.8200 .
O2 C14 1.359(10) .
O2 H2 0.8200 .
O3 C21 1.395(9) .
O3 H3 0.8200 .
O4 C28 1.380(10) .
O4 H4 0.8200 .
O5 C35 1.396(8) .
O5 H5 0.8200 .
C1 C34 1.480(11) .
C1 C2 1.505(10) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C7 1.397(10) .
C2 C3 1.410(9) .
C3 C4 1.388(10) .
C3 H3A 0.9300 .
C4 C5 1.385(10) .
C5 C6 1.427(10) .
C5 H5A 0.9300 .
C6 C7 1.382(12) .
C6 C8 1.515(10) .
C8 C9 1.532(10) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.360(12) .
C9 C14 1.404(11) .
C10 C11 1.354(12) .
C10 H10 0.9300 .
C11 C12 1.425(14) .
C12 C13 1.414(14) .
C12 H12 0.9300 .
C13 C14 1.386(11) .
C13 C15 1.497(12) .
C15 C16 1.505(14) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C21 1.366(15) .
C16 C17 1.413(11) .
C17 C18 1.356(12) .
C17 H17 0.9300 .
C18 C19 1.367(12) .
C19 C20 1.408(11) .
C19 H19 0.9300 .
C20 C21 1.369(14) .
C20 C22 1.506(14) .
C22 C23 1.497(14) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.361(15) .
C23 C28 1.371(10) .
C24 C25 1.451(15) .
C24 H24 0.9300 .
C25 C26 1.388(11) .
C26 C27 1.423(10) .
C26 H26 0.9300 .
C27 C28 1.382(10) .
C27 C29 1.503(9) .
C29 C30 1.529(8) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C35 1.387(10) .
C30 C31 1.399(9) .
C31 C32 1.397(9) .
C31 H31 0.9300 .
C32 C33 1.387(11) .
C33 C34 1.406(10) .
C33 H33 0.9300 .
C34 C35 1.421(9) .
N1 C48 1.384(12) .
N1 C36 1.389(10) .
N1 C49 1.495(12) .
N2 C57 1.343(11) .
N2 C56 1.384(9) .
N2 C63 1.509(12) .
N3 C76 1.371(9) .
N3 C64 1.373(10) .
N3 C77 1.491(10) .
C36 C37 1.367(14) .
C36 C41 1.426(12) .
C37 C38 1.392(13) .
C37 H37 0.9300 .
C38 C39 1.427(14) .
C38 H38 0.9300 .
C39 C40 1.341(12) .
C39 H39 0.9300 .
C40 C41 1.410(10) .
C40 H40 0.9300 .
C41 C42 1.412(12) .
C42 C43 1.385(9) .
C42 C50 1.506(11) .
C43 C48 1.387(13) .
C43 C44 1.426(12) .
C44 C45 1.351(10) .
C44 H44 0.9300 .
C45 C46 1.395(14) .
C45 H45 0.9300 .
C46 C47 1.317(13) .
C46 H46 0.9300 .
C47 C48 1.458(10) .
C47 H47 0.9300 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.385(11) .
C50 C62 1.394(9) .
C51 C52 1.434(9) .
C51 C56 1.442(11) .
C52 C53 1.350(11) .
C52 H52 0.9300 .
C53 C54 1.405(11) .
C53 H53 0.9300 .
C54 C55 1.384(11) .
C54 H54 0.9300 .
C55 C56 1.380(12) .
C55 H55 0.9300 .
C57 C58 1.436(11) .
C57 C62 1.444(13) .
C58 C59 1.325(15) .
C58 H58 0.9300 .
C59 C60 1.371(16) .
C59 H59 0.9300 .
C60 C61 1.388(12) .
C60 H60 0.9300 .
C61 C62 1.415(12) .
C61 H61 0.9300 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 C65 1.431(11) .
C64 C69 1.442(11) .
C65 C66 1.367(14) .
C65 H65 0.9300 .
C66 C67 1.379(13) .
C66 H66 0.9300 .
C67 C68 1.380(12) .
C67 H67 0.9300 .
C68 C69 1.435(10) .
C68 H68 0.9300 .
C69 C70 1.386(10) .
C70 C71 1.407(9) .
C70 C70 1.512(13) 2_655
C71 C72 1.436(9) .
C71 C76 1.445(9) .
C72 C73 1.357(10) .
C72 H72 0.9300 .
C73 C74 1.376(10) .
C73 H73 0.9300 .
C74 C75 1.363(11) .
C74 H74 0.9300 .
C75 C76 1.393(10) .
C75 H75 0.9300 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
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_4
C34 C1 C2 C7 98.4(8) . .
C34 C1 C2 C3 -88.9(8) . .
C7 C2 C3 C4 2.3(9) . .
C1 C2 C3 C4 -170.8(6) . .
C2 C3 C4 C5 -0.5(9) . .
C2 C3 C4 S1 171.7(5) . .
O6' S1 C4 C5 -137.2(10) . .
O7' S1 C4 C5 99.9(7) . .
O6 S1 C4 C5 -68.1(8) . .
O8' S1 C4 C5 -14.7(9) . .
O8 S1 C4 C5 49.0(8) . .
O7 S1 C4 C5 170.3(7) . .
O6' S1 C4 C3 50.5(10) . .
O7' S1 C4 C3 -72.3(8) . .
O6 S1 C4 C3 119.7(7) . .
O8' S1 C4 C3 173.0(9) . .
O8 S1 C4 C3 -123.3(7) . .
O7 S1 C4 C3 -1.9(8) . .
C3 C4 C5 C6 -1.9(10) . .
S1 C4 C5 C6 -174.2(5) . .
C4 C5 C6 C7 2.2(10) . .
C4 C5 C6 C8 177.5(6) . .
C5 C6 C7 O1 -178.4(6) . .
C8 C6 C7 O1 6.4(10) . .
C5 C6 C7 C2 -0.3(10) . .
C8 C6 C7 C2 -175.4(7) . .
C3 C2 C7 C6 -1.9(10) . .
C1 C2 C7 C6 170.9(7) . .
C3 C2 C7 O1 176.3(6) . .
C1 C2 C7 O1 -10.9(10) . .
C7 C6 C8 C9 -121.9(9) . .
C5 C6 C8 C9 63.1(11) . .
C6 C8 C9 C10 -85.3(11) . .
C6 C8 C9 C14 92.6(10) . .
C14 C9 C10 C11 1.0(12) . .
C8 C9 C10 C11 178.9(7) . .
C9 C10 C11 C12 1.0(12) . .
C9 C10 C11 S2' 168.2(11) . .
C9 C10 C11 S2 -177.1(6) . .
O11' S2' C11 C10 -141.1(16) . .
O10' S2' C11 C10 -23(2) . .
O9' S2' C11 C10 104.7(16) . .
O11' S2' C11 C12 27.5(13) . .
O10' S2' C11 C12 145.8(14) . .
O9' S2' C11 C12 -86.8(13) . .
O11' S2' C11 S2 -171.9(16) . .
O10' S2' C11 S2 -53.5(15) . .
O9' S2' C11 S2 73.9(15) . .
O9 S2 C11 C10 37.6(8) . .
O11 S2 C11 C10 167.8(9) . .
O10 S2 C11 C10 -85.2(9) . .
O9 S2 C11 C12 -140.4(8) . .
O11 S2 C11 C12 -10.1(10) . .
O10 S2 C11 C12 96.8(9) . .
O9 S2 C11 S2' -163.6(13) . .
O11 S2 C11 S2' -33.4(11) . .
O10 S2 C11 S2' 73.6(12) . .
C10 C11 C12 C13 -1.9(12) . .
S2' C11 C12 C13 -173.8(8) . .
S2 C11 C12 C13 176.1(6) . .
C11 C12 C13 C14 0.6(11) . .
C11 C12 C13 C15 -177.8(7) . .
C12 C13 C14 O2 -179.0(6) . .
C15 C13 C14 O2 -0.6(10) . .
C12 C13 C14 C9 1.5(10) . .
C15 C13 C14 C9 179.9(7) . .
C10 C9 C14 O2 178.2(7) . .
C8 C9 C14 O2 0.2(10) . .
C10 C9 C14 C13 -2.4(11) . .
C8 C9 C14 C13 179.7(6) . .
C14 C13 C15 C16 -66.2(12) . .
C12 C13 C15 C16 112.1(11) . .
C13 C15 C16 C21 117.8(10) . .
C13 C15 C16 C17 -64.1(12) . .
C21 C16 C17 C18 -0.5(11) . .
C15 C16 C17 C18 -178.7(7) . .
C16 C17 C18 C19 -0.3(10) . .
C16 C17 C18 S3 176.7(5) . .
O12 S3 C18 C17 32.9(7) . .
O14 S3 C18 C17 152.8(6) . .
O13 S3 C18 C17 -88.6(7) . .
O12 S3 C18 C19 -150.2(6) . .
O14 S3 C18 C19 -30.4(6) . .
O13 S3 C18 C19 88.3(7) . .
C17 C18 C19 C20 -0.3(10) . .
S3 C18 C19 C20 -177.2(5) . .
C18 C19 C20 C21 1.7(10) . .
C18 C19 C20 C22 -179.1(6) . .
C17 C16 C21 C20 2.0(11) . .
C15 C16 C21 C20 -179.8(7) . .
C17 C16 C21 O3 178.8(6) . .
C15 C16 C21 O3 -2.9(11) . .
C19 C20 C21 C16 -2.5(11) . .
C22 C20 C21 C16 178.2(7) . .
C19 C20 C21 O3 -179.2(6) . .
C22 C20 C21 O3 1.6(10) . .
C21 C20 C22 C23 -141.8(8) . .
C19 C20 C22 C23 39.0(12) . .
C20 C22 C23 C24 -95.2(11) . .
C20 C22 C23 C28 87.3(10) . .
C28 C23 C24 C25 0.8(12) . .
C22 C23 C24 C25 -176.8(8) . .
C23 C24 C25 C26 2.0(12) . .
C23 C24 C25 S4 -178.2(7) . .
O17 S4 C25 C26 11.1(8) . .
O15 S4 C25 C26 -108.3(7) . .
O16 S4 C25 C26 134.4(7) . .
O17 S4 C25 C24 -168.7(7) . .
O15 S4 C25 C24 71.8(7) . .
O16 S4 C25 C24 -45.5(8) . .
C24 C25 C26 C27 -2.2(10) . .
S4 C25 C26 C27 177.9(5) . .
C25 C26 C27 C28 -0.2(9) . .
C25 C26 C27 C29 176.4(6) . .
C24 C23 C28 O4 177.0(7) . .
C22 C23 C28 O4 -5.2(10) . .
C24 C23 C28 C27 -3.7(11) . .
C22 C23 C28 C27 174.0(7) . .
C26 C27 C28 C23 3.4(10) . .
C29 C27 C28 C23 -173.1(6) . .
C26 C27 C28 O4 -177.3(5) . .
C29 C27 C28 O4 6.2(9) . .
C28 C27 C29 C30 -85.8(7) . .
C26 C27 C29 C30 97.8(7) . .
C27 C29 C30 C35 99.3(7) . .
C27 C29 C30 C31 -81.6(8) . .
C35 C30 C31 C32 0.7(9) . .
C29 C30 C31 C32 -178.4(6) . .
C30 C31 C32 C33 3.3(9) . .
C30 C31 C32 S5 -179.2(5) . .
O18 S5 C32 C33 -105.0(7) . .
O20 S5 C32 C33 16.6(7) . .
O19 S5 C32 C33 135.8(7) . .
O18 S5 C32 C31 77.6(7) . .
O20 S5 C32 C31 -160.8(6) . .
O19 S5 C32 C31 -41.6(7) . .
C31 C32 C33 C34 -4.1(10) . .
S5 C32 C33 C34 178.5(5) . .
C32 C33 C34 C35 0.7(9) . .
C32 C33 C34 C1 175.2(6) . .
C2 C1 C34 C33 96.9(8) . .
C2 C1 C34 C35 -89.0(7) . .
C31 C30 C35 O5 176.6(5) . .
C29 C30 C35 O5 -4.4(8) . .
C31 C30 C35 C34 -4.2(8) . .
C29 C30 C35 C34 174.8(5) . .
C33 C34 C35 C30 3.5(8) . .
C1 C34 C35 C30 -170.8(6) . .
C33 C34 C35 O5 -177.3(5) . .
C1 C34 C35 O5 8.4(9) . .
C48 N1 C36 C37 -175.4(8) . .
C49 N1 C36 C37 5.1(12) . .
C48 N1 C36 C41 0.3(12) . .
C49 N1 C36 C41 -179.2(8) . .
N1 C36 C37 C38 179.1(8) . .
C41 C36 C37 C38 3.5(14) . .
C36 C37 C38 C39 -2.2(15) . .
C37 C38 C39 C40 1.2(14) . .
C38 C39 C40 C41 -1.7(13) . .
C39 C40 C41 C42 -178.1(8) . .
C39 C40 C41 C36 3.0(12) . .
C37 C36 C41 C40 -3.8(12) . .
N1 C36 C41 C40 -179.6(7) . .
C37 C36 C41 C42 177.2(8) . .
N1 C36 C41 C42 1.4(11) . .
C40 C41 C42 C43 177.9(7) . .
C36 C41 C42 C43 -3.0(11) . .
C40 C41 C42 C50 2.0(11) . .
C36 C41 C42 C50 -179.0(6) . .
C41 C42 C43 C48 3.1(11) . .
C50 C42 C43 C48 179.0(6) . .
C41 C42 C43 C44 -179.8(6) . .
C50 C42 C43 C44 -4.0(10) . .
C42 C43 C44 C45 -176.3(7) . .
C48 C43 C44 C45 0.9(10) . .
C43 C44 C45 C46 -3.1(11) . .
C44 C45 C46 C47 1.3(11) . .
C45 C46 C47 C48 2.6(11) . .
C36 N1 C48 C43 -0.3(11) . .
C49 N1 C48 C43 179.2(8) . .
C36 N1 C48 C47 178.1(7) . .
C49 N1 C48 C47 -2.4(11) . .
C42 C43 C48 N1 -1.4(11) . .
C44 C43 C48 N1 -178.6(6) . .
C42 C43 C48 C47 -179.8(6) . .
C44 C43 C48 C47 3.0(10) . .
C46 C47 C48 N1 176.9(7) . .
C46 C47 C48 C43 -4.8(11) . .
C43 C42 C50 C51 78.6(8) . .
C41 C42 C50 C51 -105.4(8) . .
C43 C42 C50 C62 -100.3(8) . .
C41 C42 C50 C62 75.7(8) . .
C62 C50 C51 C52 176.7(6) . .
C42 C50 C51 C52 -2.1(9) . .
C62 C50 C51 C56 -2.5(9) . .
C42 C50 C51 C56 178.6(6) . .
C50 C51 C52 C53 -177.2(6) . .
C56 C51 C52 C53 2.1(9) . .
C51 C52 C53 C54 -3.0(10) . .
C52 C53 C54 C55 1.4(11) . .
C53 C54 C55 C56 1.2(11) . .
C54 C55 C56 N2 176.5(6) . .
C54 C55 C56 C51 -2.1(10) . .
C57 N2 C56 C55 -178.6(7) . .
C63 N2 C56 C55 2.0(11) . .
C57 N2 C56 C51 0.1(10) . .
C63 N2 C56 C51 -179.3(7) . .
C50 C51 C56 C55 179.8(6) . .
C52 C51 C56 C55 0.6(10) . .
C50 C51 C56 N2 1.2(9) . .
C52 C51 C56 N2 -178.1(6) . .
C56 N2 C57 C58 -179.2(6) . .
C63 N2 C57 C58 0.2(11) . .
C56 N2 C57 C62 0.0(11) . .
C63 N2 C57 C62 179.4(7) . .
N2 C57 C58 C59 176.5(8) . .
C62 C57 C58 C59 -2.7(11) . .
C57 C58 C59 C60 4.9(13) . .
C58 C59 C60 C61 -3.5(13) . .
C59 C60 C61 C62 -0.2(12) . .
C51 C50 C62 C61 -178.7(6) . .
C42 C50 C62 C61 0.2(9) . .
C51 C50 C62 C57 2.6(9) . .
C42 C50 C62 C57 -178.6(6) . .
C60 C61 C62 C50 -176.5(6) . .
C60 C61 C62 C57 2.3(10) . .
N2 C57 C62 C50 -1.3(10) . .
C58 C57 C62 C50 177.9(6) . .
N2 C57 C62 C61 179.9(6) . .
C58 C57 C62 C61 -0.9(10) . .
C76 N3 C64 C65 -167.0(6) . .
C77 N3 C64 C65 12.4(10) . .
C76 N3 C64 C69 12.4(9) . .
C77 N3 C64 C69 -168.1(6) . .
N3 C64 C65 C66 179.8(7) . .
C69 C64 C65 C66 0.3(10) . .
C64 C65 C66 C67 2.6(12) . .
C65 C66 C67 C68 -1.2(12) . .
C66 C67 C68 C69 -3.1(11) . .
C67 C68 C69 C70 -174.4(7) . .
C67 C68 C69 C64 5.8(10) . .
N3 C64 C69 C70 -3.6(9) . .
C65 C64 C69 C70 175.9(6) . .
N3 C64 C69 C68 176.2(6) . .
C65 C64 C69 C68 -4.3(9) . .
C68 C69 C70 C71 172.8(6) . .
C64 C69 C70 C71 -7.4(9) . .
C68 C69 C70 C70 -8.6(10) . 2_655
C64 C69 C70 C70 171.2(5) . 2_655
C69 C70 C71 C72 -172.0(6) . .
C70 C70 C71 C72 9.3(9) 2_655 .
C69 C70 C71 C76 10.1(9) . .
C70 C70 C71 C76 -168.6(6) 2_655 .
C70 C71 C72 C73 -177.7(6) . .
C76 C71 C72 C73 0.3(9) . .
C71 C72 C73 C74 -1.1(10) . .
C72 C73 C74 C75 0.2(11) . .
C73 C74 C75 C76 1.6(11) . .
C64 N3 C76 C75 169.1(6) . .
C77 N3 C76 C75 -10.3(10) . .
C64 N3 C76 C71 -9.7(9) . .
C77 N3 C76 C71 170.9(6) . .
C74 C75 C76 N3 178.9(7) . .
C74 C75 C76 C71 -2.4(10) . .
C70 C71 C76 N3 -1.7(9) . .
C72 C71 C76 N3 -179.7(6) . .
C70 C71 C76 C75 179.4(6) . .
C72 C71 C76 C75 1.4(9) . .
