#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201879.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_7201879
loop_
_publ_author_name
'Liu, Yu'
'Li, Qiang'
'Guo, Dong-Sheng'
'Chen, Kun'
_publ_section_title
;
 Supramolecular chain-like aggregates and polymeric sandwich complexes
 constructed from p-sulfonatocalix[4,6]arenes with (8-hydroxy)quinoline
 guests
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              675
_journal_paper_doi               10.1039/b717884k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C55 H63 N3 O25 S4'
_chemical_formula_weight         1294.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.405(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9696(16)
_cell_length_b                   23.274(3)
_cell_length_c                   20.884(3)
_cell_measurement_reflns_used    7991
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.38
_cell_volume                     6132.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30840
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.737134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         10805
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1475P)²+6.4622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2642
_reflns_number_gt                6543
_reflns_number_total             10805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717884k.txt
_cod_data_source_block           shelxl1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6132.3(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201879
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.04145(10) 0.26821(5) 1.11763(6) 0.0420(3) Uani 1 1 d . . .
S2 S 0.80598(14) -0.01083(6) 0.90489(8) 0.0662(5) Uani 1 1 d D . .
S3 S 0.46351(12) 0.22548(8) 0.79967(8) 0.0678(5) Uani 1 1 d D . .
S4 S 0.77990(12) 0.50934(6) 0.92538(7) 0.0587(4) Uani 1 1 d D . .
O1 O 1.1360(3) 0.25002(13) 0.85576(16) 0.0432(8) Uani 1 1 d . . .
H1 H 1.1392 0.2815 0.8387 0.065 Uiso 1 1 calc R . .
O2 O 0.9790(3) 0.18636(14) 0.78474(16) 0.0485(8) Uani 1 1 d . A .
H2 H 1.0363 0.1976 0.8066 0.073 Uiso 1 1 calc R . .
O3 O 0.8378(3) 0.26798(13) 0.69061(15) 0.0424(8) Uani 1 1 d . A .
H3 H 0.8603 0.2384 0.6773 0.064 Uiso 1 1 calc R . .
O4 O 0.9640(3) 0.32851(14) 0.78702(16) 0.0475(8) Uani 1 1 d . A .
H4 H 0.9225 0.3168 0.7538 0.071 Uiso 1 1 calc R . .
O5 O 1.1273(3) 0.30595(16) 1.15022(17) 0.0576(10) Uani 1 1 d . . .
O6 O 1.0506(3) 0.21072(15) 1.14608(17) 0.0567(9) Uani 1 1 d . . .
O7 O 0.9379(3) 0.29399(15) 1.11418(17) 0.0542(9) Uani 1 1 d . . .
O8 O 0.8921(7) -0.0457(4) 0.9398(5) 0.076(3) Uani 0.50 1 d PU A 1
O9 O 0.7358(10) 0.0118(5) 0.9437(6) 0.096(3) Uani 0.50 1 d PU A 1
O10 O 0.7367(9) -0.0418(4) 0.8490(4) 0.079(3) Uani 0.50 1 d PU A 1
O8' O 0.8545(13) -0.0600(4) 0.8844(9) 0.136(4) Uani 0.50 1 d PDU A 2
O9' O 0.8274(11) -0.0023(5) 0.9752(5) 0.105(3) Uani 0.50 1 d PU A 2
O10' O 0.6952(7) -0.0093(7) 0.8776(8) 0.137(5) Uani 0.50 1 d PDU A 2
O11 O 0.4974(8) 0.1985(5) 0.8635(5) 0.068(3) Uani 0.50 1 d PU B 1
O12 O 0.3987(7) 0.1878(5) 0.7505(5) 0.076(3) Uani 0.50 1 d PU B 1
O13 O 0.4248(16) 0.2795(8) 0.8140(10) 0.131(7) Uani 0.50 1 d PU B 1
O11' O 0.4306(15) 0.1682(8) 0.7825(10) 0.153(6) Uani 0.50 1 d PU B 2
O12' O 0.3985(9) 0.2758(6) 0.7827(8) 0.094(4) Uani 0.50 1 d PDU B 2
O13' O 0.4936(15) 0.2323(9) 0.8692(5) 0.145(6) Uani 0.50 1 d PDU B 2
O14 O 0.7270(9) 0.4806(5) 0.9698(6) 0.089(3) Uani 0.50 1 d PDU C 1
O15 O 0.6733(9) 0.5248(5) 0.8860(5) 0.110(4) Uani 0.50 1 d PDU C 1
O16 O 0.8478(11) 0.5576(5) 0.9334(7) 0.097(5) Uani 0.50 1 d PDU C 1
O14' O 0.7855(13) 0.4872(7) 0.9913(5) 0.118(5) Uani 0.50 1 d PDU C 2
O15' O 0.7271(9) 0.5485(4) 0.8725(5) 0.077(3) Uani 0.50 1 d PU C 2
O16' O 0.8706(10) 0.5426(5) 0.9609(6) 0.079(4) Uani 0.50 1 d PU C 2
C1 C 1.0872(3) 0.36777(18) 0.9032(2) 0.0366(10) Uani 1 1 d . . .
H1A H 1.1277 0.3955 0.9336 0.044 Uiso 1 1 calc R . .
H1B H 1.1226 0.3624 0.8675 0.044 Uiso 1 1 calc R . .
C2 C 1.0845(3) 0.31096(18) 0.9387(2) 0.0335(9) Uani 1 1 d . . .
C3 C 1.0620(3) 0.31195(18) 1.0005(2) 0.0362(10) Uani 1 1 d . . .
H3A H 1.0503 0.3471 1.0189 0.043 Uiso 1 1 calc R . .
C4 C 1.0567(4) 0.26165(18) 1.0357(2) 0.0361(10) Uani 1 1 d . . .
C5 C 1.0683(3) 0.20858(18) 1.0079(2) 0.0364(10) Uani 1 1 d . . .
H5A H 1.0615 0.1751 1.0308 0.044 Uiso 1 1 calc R . .
C6 C 1.0901(3) 0.20532(18) 0.9459(2) 0.0346(9) Uani 1 1 d . . .
C7 C 1.1029(3) 0.25691(18) 0.9134(2) 0.0335(9) Uani 1 1 d . . .
C8 C 1.1029(4) 0.14666(18) 0.9156(2) 0.0407(11) Uani 1 1 d . . .
H8A H 1.1501 0.1506 0.8861 0.049 Uiso 1 1 calc R . .
H8B H 1.1359 0.1205 0.9505 0.049 Uiso 1 1 calc R . .
C9 C 0.9991(4) 0.12059(18) 0.8779(2) 0.0382(10) Uani 1 1 d . A .
C10 C 0.9556(4) 0.07350(19) 0.9042(2) 0.0455(12) Uani 1 1 d . . .
H10A H 0.9911 0.0582 0.9445 0.055 Uiso 1 1 calc R A .
C11 C 0.8606(4) 0.04939(19) 0.8711(2) 0.0455(12) Uani 1 1 d . A .
C12 C 0.8060(4) 0.07201(19) 0.8109(2) 0.0450(11) Uani 1 1 d . . .
H12A H 0.7418 0.0559 0.7893 0.054 Uiso 1 1 calc R A .
C13 C 0.8469(4) 0.11837(17) 0.7830(2) 0.0385(10) Uani 1 1 d . A .
C14 C 0.9439(4) 0.14172(18) 0.8164(2) 0.0386(10) Uani 1 1 d . . .
C15 C 0.7871(4) 0.14512(18) 0.7187(2) 0.0401(11) Uani 1 1 d . . .
H15A H 0.7373 0.1174 0.6942 0.048 Uiso 1 1 calc R A .
H15B H 0.8367 0.1552 0.6922 0.048 Uiso 1 1 calc R . .
C16 C 0.7269(4) 0.19894(19) 0.7315(2) 0.0378(10) Uani 1 1 d . A .
C17 C 0.6368(4) 0.1915(2) 0.7565(2) 0.0448(11) Uani 1 1 d . . .
H17A H 0.6151 0.1545 0.7641 0.054 Uiso 1 1 calc R A .
C18 C 0.5788(4) 0.2383(2) 0.7704(2) 0.0474(12) Uani 1 1 d . A .
C19 C 0.6120(4) 0.2942(2) 0.7606(2) 0.0450(11) Uani 1 1 d . . .
H19A H 0.5739 0.3255 0.7704 0.054 Uiso 1 1 calc R A .
C20 C 0.7017(4) 0.30288(19) 0.7363(2) 0.0390(10) Uani 1 1 d . A .
C21 C 0.7559(4) 0.25485(19) 0.7191(2) 0.0364(10) Uani 1 1 d . . .
C22 C 0.7415(4) 0.36366(19) 0.7277(2) 0.0440(11) Uani 1 1 d . . .
H22A H 0.7818 0.3630 0.6939 0.053 Uiso 1 1 calc R A .
H22B H 0.6810 0.3887 0.7126 0.053 Uiso 1 1 calc R . .
C23 C 0.8105(4) 0.38823(18) 0.7904(2) 0.0382(10) Uani 1 1 d . A .
C24 C 0.7718(4) 0.43145(19) 0.8251(2) 0.0432(11) Uani 1 1 d . . .
H24A H 0.7035 0.4453 0.8086 0.052 Uiso 1 1 calc R A .
C25 C 0.8321(4) 0.45439(19) 0.8833(2) 0.0426(11) Uani 1 1 d . A .
C26 C 0.9346(4) 0.43391(18) 0.9086(2) 0.0399(11) Uani 1 1 d . . .
H26A H 0.9751 0.4490 0.9476 0.048 Uiso 1 1 calc R A .
C27 C 0.9766(3) 0.39105(17) 0.8757(2) 0.0350(10) Uani 1 1 d . A .
C28 C 0.9154(4) 0.36909(17) 0.8167(2) 0.0352(10) Uani 1 1 d . . .
N2 N 0.3830(4) 0.2232(3) 0.4523(3) 0.0826(16) Uani 1 1 d . . .
H2A H 0.4007 0.2389 0.4191 0.099 Uiso 1 1 calc R . .
C38 C 0.3381(5) 0.2323(3) 0.5565(3) 0.0689(17) Uani 1 1 d . . .
C39 C 0.3220(6) 0.2666(4) 0.6074(4) 0.092(2) Uani 1 1 d . . .
H39A H 0.3046 0.2502 0.6441 0.110 Uiso 1 1 calc R . .
C40 C 0.3317(6) 0.3234(5) 0.6033(5) 0.105(3) Uani 1 1 d . . .
H40A H 0.3214 0.3456 0.6383 0.126 Uiso 1 1 calc R . .
C41 C 0.3562(6) 0.3512(4) 0.5502(6) 0.109(3) Uani 1 1 d . . .
H41A H 0.3611 0.3911 0.5495 0.130 Uiso 1 1 calc R . .
C42 C 0.3736(6) 0.3179(3) 0.4970(4) 0.086(2) Uani 1 1 d . . .
H42A H 0.3906 0.3348 0.4604 0.103 Uiso 1 1 calc R . .
C43 C 0.3640(4) 0.2582(2) 0.5023(3) 0.0567(14) Uani 1 1 d . . .
C44 C 0.3750(6) 0.1663(4) 0.4537(5) 0.099(3) Uani 1 1 d . . .
H44A H 0.3871 0.1439 0.4193 0.119 Uiso 1 1 calc R . .
C45 C 0.3477(6) 0.1409(3) 0.5085(6) 0.103(3) Uani 1 1 d . . .
H45A H 0.3431 0.1011 0.5103 0.124 Uiso 1 1 calc R . .
C46 C 0.3282(5) 0.1715(3) 0.5575(5) 0.090(2) Uani 1 1 d . . .
H46A H 0.3081 0.1534 0.5924 0.108 Uiso 1 1 calc R . .
N3 N 0.2582(4) 0.6950(2) 0.5240(2) 0.0617(12) Uani 1 1 d . . .
H3B H 0.2677 0.6614 0.5093 0.074 Uiso 1 1 calc R . .
C47 C 0.2976(4) 0.7418(2) 0.4968(2) 0.0513(13) Uani 1 1 d . . .
C48 C 0.3545(5) 0.7345(3) 0.4478(3) 0.0708(17) Uani 1 1 d . . .
H48A H 0.3668 0.6980 0.4331 0.085 Uiso 1 1 calc R . .
C49 C 0.3907(5) 0.7812(5) 0.4226(3) 0.086(2) Uani 1 1 d . . .
H49A H 0.4292 0.7768 0.3905 0.103 Uiso 1 1 calc R . .
C50 C 0.3718(6) 0.8364(4) 0.4437(4) 0.097(3) Uani 1 1 d . . .
H50A H 0.3972 0.8681 0.4250 0.117 Uiso 1 1 calc R . .
C51 C 0.3164(6) 0.8445(3) 0.4916(4) 0.086(2) Uani 1 1 d . . .
H51A H 0.3044 0.8815 0.5051 0.103 Uiso 1 1 calc R . .
C52 C 0.2776(4) 0.7964(2) 0.5203(3) 0.0560(13) Uani 1 1 d . . .
C53 C 0.2206(5) 0.7993(3) 0.5702(3) 0.0657(16) Uani 1 1 d . . .
H53A H 0.2057 0.8351 0.5857 0.079 Uiso 1 1 calc R . .
C54 C 0.1871(5) 0.7512(3) 0.5961(3) 0.0637(16) Uani 1 1 d . . .
H54A H 0.1515 0.7537 0.6299 0.076 Uiso 1 1 calc R . .
C55 C 0.2069(5) 0.6991(3) 0.5713(3) 0.0632(15) Uani 1 1 d . . .
H55A H 0.1836 0.6659 0.5881 0.076 Uiso 1 1 calc R . .
C29 C 0.9288(11) 0.5223(5) 0.7375(5) 0.093(11) Uani 0.50 1 d PGD D 1
C30 C 1.0225(11) 0.4953(4) 0.7687(7) 0.107(12) Uani 0.50 1 d PG D 1
H30A H 1.0459 0.4632 0.7496 0.129 Uiso 0.50 1 calc PR D 1
C31 C 1.0811(8) 0.5161(5) 0.8285(7) 0.104(7) Uani 0.50 1 d PG D 1
H31A H 1.1439 0.4980 0.8494 0.125 Uiso 0.50 1 calc PR D 1
C32 C 1.0461(10) 0.5640(5) 0.8571(5) 0.106(19) Uani 0.50 1 d PG D 1
H32A H 1.0853 0.5780 0.8971 0.128 Uiso 0.50 1 calc PR D 1
C33 C 0.9523(10) 0.5911(4) 0.8258(6) 0.049(3) Uani 0.50 1 d PG D 1
H33A H 0.9289 0.6232 0.8450 0.058 Uiso 0.50 1 calc PR D 1
C34 C 0.8937(8) 0.5703(5) 0.7661(6) 0.071(6) Uani 0.50 1 d PGD D 1
N1 N 0.7987(17) 0.5952(13) 0.7371(13) 0.173(15) Uani 0.50 1 d PD D 1
H1C H 0.7776 0.6240 0.7565 0.207 Uiso 0.50 1 calc PR D 1
C35 C 0.7348(15) 0.5767(7) 0.6781(8) 0.090(5) Uani 0.50 1 d PD D 1
H35A H 0.6708 0.5946 0.6595 0.107 Uiso 0.50 1 calc PR D 1
C36 C 0.7707(14) 0.5302(7) 0.6484(10) 0.116(8) Uani 0.50 1 d PD D 1
H36A H 0.7298 0.5157 0.6091 0.139 Uiso 0.50 1 calc PR D 1
C37 C 0.8674(19) 0.5051(11) 0.6769(9) 0.108(12) Uani 0.50 1 d PD D 1
H37A H 0.8922 0.4756 0.6545 0.129 Uiso 0.50 1 calc PR D 1
C29' C 0.9696(7) 0.5546(4) 0.8019(5) 0.068(4) Uani 0.50 1 d PGD E 2
C30' C 1.0517(9) 0.5617(4) 0.8574(5) 0.075(12) Uani 0.50 1 d PGU E 2
H30B H 1.0481 0.5906 0.8875 0.089 Uiso 0.50 1 calc PR E 2
C31' C 1.1393(8) 0.5255(5) 0.8679(5) 0.088(5) Uani 0.50 1 d PG E 2
H31B H 1.1942 0.5302 0.9051 0.105 Uiso 0.50 1 calc PR E 2
C32' C 1.1447(7) 0.4822(4) 0.8230(6) 0.095(5) Uani 0.50 1 d PG E 2
H32B H 1.2033 0.4580 0.8300 0.114 Uiso 0.50 1 calc PR E 2
C33' C 1.0626(10) 0.4751(4) 0.7675(5) 0.081(5) Uani 0.50 1 d PG E 2
H33B H 1.0663 0.4462 0.7374 0.097 Uiso 0.50 1 calc PR E 2
C34' C 0.9751(8) 0.5113(4) 0.7569(4) 0.052(6) Uani 0.50 1 d PGD E 2
C35' C 0.8851(14) 0.5068(12) 0.7058(10) 0.094(9) Uani 0.50 1 d PD E 2
H35B H 0.8807 0.4758 0.6772 0.113 Uiso 0.50 1 calc PR E 2
C36' C 0.8015(15) 0.5456(6) 0.6945(8) 0.088(5) Uani 0.50 1 d PD E 2
H36B H 0.7455 0.5416 0.6578 0.105 Uiso 0.50 1 calc PR E 2
C37' C 0.8021(14) 0.5908(8) 0.7389(9) 0.054(5) Uani 0.50 1 d PDU E 2
H37B H 0.7482 0.6180 0.7331 0.064 Uiso 0.50 1 calc PR E 2
N1' N 0.8883(8) 0.5918(5) 0.7918(7) 0.073(4) Uani 0.50 1 d PD E 2
H1'A H 0.8902 0.6184 0.8206 0.087 Uiso 0.50 1 calc PR E 2
O19 O 0.7605(5) 0.0900(2) 0.0402(3) 0.1063(17) Uani 1 1 d . . .
O20 O 0.9568(5) 0.1067(2) 0.1128(3) 0.1168(19) Uani 1 1 d . . .
O21 O 0.5728(8) 0.4371(6) 0.5749(6) 0.116(4) Uani 0.50 1 d P . .
O22 O 0.6052(8) 0.0173(4) 0.6614(4) 0.187(3) Uani 1 1 d . . .
O23 O 0.4870(8) 0.9675(6) 0.8148(7) 0.132(5) Uani 0.50 1 d P . .
O24 O 0.2007(3) 0.31744(18) 0.76626(19) 0.0677(11) Uani 1 1 d . . .
O25 O 0.5483(5) 0.5654(4) 0.7781(5) 0.170(3) Uani 1 1 d . . .
O26 O 0.5225(10) 0.4797(6) 0.9516(9) 0.176(6) Uani 0.60 1 d P F 1
O26' O 0.408(2) 0.5064(10) 0.9648(10) 0.192(10) Uani 0.40 1 d P G 2
O27 O 0.5628(11) 0.0956(5) 0.9105(7) 0.140(5) Uani 0.50 1 d P . .
O28 O 0.2626(13) 0.4286(6) 0.7688(7) 0.137(5) Uani 0.50 1 d PU H 1
O28' O 0.3563(17) 0.4174(8) 0.7592(9) 0.176(6) Uani 0.50 1 d PU I 2
O29 O 0.4755(18) 0.0403(10) 0.9730(12) 0.110(7) Uani 0.25 1 d PU . .
O29' O 0.506(3) 0.0999(13) 0.353(2) 0.193(16) Uani 0.25 1 d P . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 O7 111.7(2) . . ?
O5 S1 O6 112.5(2) . . ?
O7 S1 O6 112.6(2) . . ?
O5 S1 C4 105.0(2) . . ?
O7 S1 C4 107.2(2) . . ?
O6 S1 C4 107.3(2) . . ?
O10' S2 O8' 112.2(11) . . ?
O10' S2 O8 144.6(7) . . ?
O8' S2 O8 49.4(7) . . ?
O10' S2 O9' 110.1(10) . . ?
O8' S2 O9' 115.0(9) . . ?
O8 S2 O9' 67.5(7) . . ?
O10' S2 O9 60.5(9) . . ?
O8' S2 O9 147.3(7) . . ?
O8 S2 O9 115.9(7) . . ?
O9' S2 O9 51.7(6) . . ?
O10' S2 O10 47.5(8) . . ?
O8' S2 O10 66.5(8) . . ?
O8 S2 O10 112.5(6) . . ?
O9' S2 O10 143.7(6) . . ?
O9 S2 O10 105.8(7) . . ?
O10' S2 C11 106.2(6) . . ?
O8' S2 C11 105.6(6) . . ?
O8 S2 C11 108.1(4) . . ?
O9' S2 C11 107.1(5) . . ?
O9 S2 C11 107.0(4) . . ?
O10 S2 C11 107.1(4) . . ?
O13 S3 O11' 142.1(11) . . ?
O13 S3 O13' 73.2(11) . . ?
O11' S3 O13' 110.9(12) . . ?
O13 S3 O12' 27.1(9) . . ?
O11' S3 O12' 125.3(11) . . ?
O13' S3 O12' 99.6(10) . . ?
O13 S3 O11 103.8(9) . . ?
O11' S3 O11 80.5(10) . . ?
O13' S3 O11 32.3(8) . . ?
O12' S3 O11 128.0(7) . . ?
O13 S3 O12 120.6(10) . . ?
O11' S3 O12 33.7(8) . . ?
O13' S3 O12 139.6(9) . . ?
O12' S3 O12 96.1(9) . . ?
O11 S3 O12 113.0(6) . . ?
O13 S3 C18 107.1(9) . . ?
O11' S3 C18 107.5(7) . . ?
O13' S3 C18 106.3(8) . . ?
O12' S3 C18 105.8(5) . . ?
O11 S3 C18 106.9(4) . . ?
O12 S3 C18 104.7(4) . . ?
O16 S4 O14 132.1(8) . . ?
O16 S4 O14' 106.0(9) . . ?
O14 S4 O14' 32.1(7) . . ?
O16 S4 O16' 27.3(7) . . ?
O14 S4 O16' 111.5(8) . . ?
O14' S4 O16' 81.3(9) . . ?
O16 S4 O15' 76.4(8) . . ?
O14 S4 O15' 124.3(6) . . ?
O14' S4 O15' 147.2(8) . . ?
O16' S4 O15' 103.4(7) . . ?
O16 S4 O15 110.4(8) . . ?
O14 S4 O15 87.0(6) . . ?
O14' S4 O15 116.5(8) . . ?
O16' S4 O15 133.8(7) . . ?
O15' S4 O15 38.9(5) . . ?
O16 S4 C25 109.4(7) . . ?
O14 S4 C25 106.1(5) . . ?
O14' S4 C25 105.8(7) . . ?
O16' S4 C25 106.2(5) . . ?
O15' S4 C25 103.9(4) . . ?
O15 S4 C25 108.4(4) . . ?
C7 O1 H1 109.5 . . ?
C14 O2 H2 109.5 . . ?
C21 O3 H3 109.5 . . ?
C28 O4 H4 109.5 . . ?
C27 C1 C2 111.6(3) . . ?
C27 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C27 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 117.0(4) . . ?
C3 C2 C1 118.2(4) . . ?
C7 C2 C1 124.8(4) . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 S1 121.8(3) . . ?
C3 C4 S1 117.8(3) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C7 118.3(4) . . ?
C5 C6 C8 119.9(4) . . ?
C7 C6 C8 121.8(4) . . ?
O1 C7 C2 123.1(4) . . ?
O1 C7 C6 114.6(4) . . ?
C2 C7 C6 122.2(4) . . ?
C9 C8 C6 113.8(4) . . ?
C9 C8 H8A 108.8 . . ?
C6 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C14 117.8(4) . . ?
C10 C9 C8 119.8(4) . . ?
C14 C9 C8 122.4(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 S2 120.6(4) . . ?
C12 C11 S2 119.1(4) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 118.6(4) . . ?
C12 C13 C15 121.5(4) . . ?
C14 C13 C15 119.8(4) . . ?
O2 C14 C13 114.6(4) . . ?
O2 C14 C9 123.5(4) . . ?
C13 C14 C9 121.9(4) . . ?
C13 C15 C16 110.9(3) . . ?
C13 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C21 C16 C17 118.0(4) . . ?
C21 C16 C15 124.1(4) . . ?
C17 C16 C15 117.9(4) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 S3 118.7(4) . . ?
C19 C18 S3 121.4(4) . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 C22 120.8(4) . . ?
C21 C20 C22 120.1(4) . . ?
O3 C21 C16 123.9(4) . . ?
O3 C21 C20 114.6(4) . . ?
C16 C21 C20 121.5(4) . . ?
C23 C22 C20 113.2(4) . . ?
C23 C22 H22A 108.9 . . ?
C20 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C20 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C28 117.0(4) . . ?
C24 C23 C22 120.5(4) . . ?
C28 C23 C22 122.5(4) . . ?
C25 C24 C23 122.1(4) . . ?
C25 C24 H24A 119.0 . . ?
C23 C24 H24A 119.0 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 S4 120.5(4) . . ?
C26 C25 S4 119.9(4) . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 C1 120.9(4) . . ?
C28 C27 C1 119.8(4) . . ?
O4 C28 C27 115.2(4) . . ?
O4 C28 C23 123.2(4) . . ?
C27 C28 C23 121.6(4) . . ?
C44 N2 C43 122.6(7) . . ?
C44 N2 H2A 118.7 . . ?
C43 N2 H2A 118.7 . . ?
C39 C38 C43 118.9(7) . . ?
C39 C38 C46 122.3(7) . . ?
C43 C38 C46 118.9(7) . . ?
C40 C39 C38 119.4(8) . . ?
C40 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
C39 C40 C41 123.9(8) . . ?
C39 C40 H40A 118.0 . . ?
C41 C40 H40A 118.0 . . ?
C40 C41 C42 118.8(8) . . ?
C40 C41 H41A 120.6 . . ?
C42 C41 H41A 120.6 . . ?
C43 C42 C41 116.5(7) . . ?
C43 C42 H42A 121.7 . . ?
C41 C42 H42A 121.7 . . ?
C38 C43 N2 118.4(6) . . ?
C38 C43 C42 122.5(6) . . ?
N2 C43 C42 119.1(6) . . ?
N2 C44 C45 118.2(8) . . ?
N2 C44 H44A 120.9 . . ?
C45 C44 H44A 120.9 . . ?
C46 C45 C44 122.4(8) . . ?
C46 C45 H45A 118.8 . . ?
C44 C45 H45A 118.8 . . ?
C45 C46 C38 119.5(8) . . ?
C45 C46 H46A 120.2 . . ?
C38 C46 H46A 120.2 . . ?
C55 N3 C47 123.4(5) . . ?
C55 N3 H3B 118.3 . . ?
C47 N3 H3B 118.3 . . ?
N3 C47 C48 120.7(5) . . ?
N3 C47 C52 117.0(5) . . ?
C48 C47 C52 122.3(6) . . ?
C49 C48 C47 118.7(7) . . ?
C49 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
C48 C49 C50 121.2(7) . . ?
C48 C49 H49A 119.4 . . ?
C50 C49 H49A 119.4 . . ?
C51 C50 C49 121.0(7) . . ?
C51 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C50 C51 C52 119.8(7) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
C47 C52 C53 118.1(5) . . ?
C47 C52 C51 116.9(6) . . ?
C53 C52 C51 125.0(6) . . ?
C54 C53 C52 121.8(5) . . ?
C54 C53 H53A 119.1 . . ?
C52 C53 H53A 119.1 . . ?
C53 C54 C55 118.2(6) . . ?
C53 C54 H54A 120.9 . . ?
C55 C54 H54A 120.9 . . ?
N3 C55 C54 121.5(5) . . ?
N3 C55 H55A 119.2 . . ?
C54 C55 H55A 119.2 . . ?
C37 C29 C30 123.4(14) . . ?
C37 C29 C34 116.6(14) . . ?
C30 C29 C34 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
N1 C34 C33 119.9(15) . . ?
N1 C34 C29 120.1(14) . . ?
C33 C34 C29 120.0 . . ?
C34 N1 C35 124(2) . . ?
C34 N1 H1C 118.2 . . ?
C35 N1 H1C 118.2 . . ?
C36 C35 N1 117(2) . . ?
C36 C35 H35A 121.6 . . ?
N1 C35 H35A 121.6 . . ?
C35 C36 C37 120(2) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C36 C37 C29 122.7(19) . . ?
C36 C37 H37A 118.7 . . ?
C29 C37 H37A 118.7 . . ?
N1' C29' C30' 118.5(10) . . ?
N1' C29' C34' 121.5(10) . . ?
C30' C29' C34' 120.0 . . ?
C31' C30' C29' 120.0 . . ?
C31' C30' H30B 120.0 . . ?
C29' C30' H30B 120.0 . . ?
C30' C31' C32' 120.0 . . ?
C30' C31' H31B 120.0 . . ?
C32' C31' H31B 120.0 . . ?
C31' C32' C33' 120.0 . . ?
C31' C32' H32B 120.0 . . ?
C33' C32' H32B 120.0 . . ?
C34' C33' C32' 120.0 . . ?
C34' C33' H33B 120.0 . . ?
C32' C33' H33B 120.0 . . ?
C33' C34' C29' 120.0 . . ?
C33' C34' C35' 125.8(12) . . ?
C29' C34' C35' 114.1(12) . . ?
C36' C35' C34' 124(2) . . ?
C36' C35' H35B 117.8 . . ?
C34' C35' H35B 117.8 . . ?
C35' C36' C37' 119.4(18) . . ?
C35' C36' H36B 120.3 . . ?
C37' C36' H36B 120.3 . . ?
N1' C37' C36' 115.0(14) . . ?
N1' C37' H37B 122.5 . . ?
C36' C37' H37B 122.5 . . ?
C29' N1' C37' 125.2(13) . . ?
C29' N1' H1'A 117.4 . . ?
C37' N1' H1'A 117.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.457(4) . ?
S1 O7 1.457(4) . ?
S1 O6 1.458(3) . ?
S1 C4 1.773(4) . ?
S2 O10' 1.417(9) . ?
S2 O8' 1.418(8) . ?
S2 O8 1.435(8) . ?
S2 O9' 1.444(11) . ?
S2 O9 1.451(10) . ?
S2 O10 1.485(8) . ?
S2 C11 1.787(5) . ?
S3 O13 1.411(18) . ?
S3 O11' 1.419(17) . ?
S3 O13' 1.423(9) . ?
S3 O12' 1.438(9) . ?
S3 O11 1.447(9) . ?
S3 O12 1.460(10) . ?
S3 C18 1.767(5) . ?
S4 O16 1.413(9) . ?
S4 O14 1.440(7) . ?
S4 O14' 1.456(9) . ?
S4 O16' 1.458(11) . ?
S4 O15' 1.473(9) . ?
S4 O15 1.480(10) . ?
S4 C25 1.772(5) . ?
O1 C7 1.378(5) . ?
O1 H1 0.8200 . ?
O2 C14 1.365(5) . ?
O2 H2 0.8200 . ?
O3 C21 1.368(5) . ?
O3 H3 0.8200 . ?
O4 C28 1.362(5) . ?
O4 H4 0.8200 . ?
C1 C27 1.516(6) . ?
C1 C2 1.520(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.389(6) . ?
C2 C7 1.406(6) . ?
C3 C4 1.393(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(6) . ?
C5 C6 1.391(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.408(6) . ?
C6 C8 1.529(6) . ?
C8 C9 1.520(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.402(6) . ?
C9 C14 1.406(6) . ?
C10 C11 1.385(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.395(7) . ?
C12 C13 1.389(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.400(6) . ?
C13 C15 1.520(6) . ?
C15 C16 1.531(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.395(6) . ?
C16 C17 1.398(7) . ?
C17 C18 1.392(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.400(7) . ?
C19 C20 1.388(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.410(6) . ?
C20 C22 1.530(6) . ?
C22 C23 1.517(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.399(6) . ?
C23 C28 1.415(6) . ?
C24 C25 1.391(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.396(7) . ?
C26 C27 1.391(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.399(6) . ?
N2 C44 1.328(10) . ?
N2 C43 1.392(8) . ?
N2 H2A 0.8600 . ?
C38 C39 1.383(10) . ?
C38 C43 1.391(8) . ?
C38 C46 1.423(10) . ?
C39 C40 1.331(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.384(13) . ?
C40 H40A 0.9300 . ?
C41 C42 1.417(12) . ?
C41 H41A 0.9300 . ?
C42 C43 1.401(9) . ?
C42 H42A 0.9300 . ?
C44 C45 1.405(12) . ?
C44 H44A 0.9300 . ?
C45 C46 1.317(12) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
N3 C55 1.315(7) . ?
N3 C47 1.381(7) . ?
N3 H3B 0.8600 . ?
C47 C48 1.406(8) . ?
C47 C52 1.407(8) . ?
C48 C49 1.337(10) . ?
C48 H48A 0.9300 . ?
C49 C50 1.400(11) . ?
C49 H49A 0.9300 . ?
C50 C51 1.372(11) . ?
C50 H50A 0.9300 . ?
C51 C52 1.418(9) . ?
C51 H51A 0.9300 . ?
C52 C53 1.411(8) . ?
C53 C54 1.358(8) . ?
C53 H53A 0.9300 . ?
C54 C55 1.367(8) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C29 C37 1.390(10) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9300 . ?
C34 N1 1.370(10) . ?
N1 C35 1.384(10) . ?
N1 H1C 0.8600 . ?
C35 C36 1.381(10) . ?
C35 H35A 0.9300 . ?
C36 C37 1.386(10) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C29' N1' 1.342(8) . ?
C29' C30' 1.3900 . ?
C29' C34' 1.3900 . ?
C30' C31' 1.3900 . ?
C30' H30B 0.9300 . ?
C31' C32' 1.3900 . ?
C31' H31B 0.9300 . ?
C32' C33' 1.3900 . ?
C32' H32B 0.9300 . ?
C33' C34' 1.3900 . ?
C33' H33B 0.9300 . ?
C34' C35' 1.391(10) . ?
C35' C36' 1.389(10) . ?
C35' H35B 0.9300 . ?
C36' C37' 1.400(10) . ?
C36' H36B 0.9300 . ?
C37' N1' 1.379(10) . ?
C37' H37B 0.9300 . ?
N1' H1'A 0.8600 . ?
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
C27 C1 C2 C3 -75.0(5) . . . . ?
C27 C1 C2 C7 104.9(5) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
C2 C3 C4 C5 -3.5(7) . . . . ?
C2 C3 C4 S1 173.5(3) . . . . ?
O5 S1 C4 C5 123.3(4) . . . . ?
O7 S1 C4 C5 -117.8(4) . . . . ?
O6 S1 C4 C5 3.4(4) . . . . ?
O5 S1 C4 C3 -53.6(4) . . . . ?
O7 S1 C4 C3 65.4(4) . . . . ?
O6 S1 C4 C3 -173.4(4) . . . . ?
C3 C4 C5 C6 2.9(7) . . . . ?
S1 C4 C5 C6 -173.9(4) . . . . ?
C4 C5 C6 C7 1.8(6) . . . . ?
C4 C5 C6 C8 179.9(4) . . . . ?
C3 C2 C7 O1 -173.5(4) . . . . ?
C1 C2 C7 O1 6.6(7) . . . . ?
C3 C2 C7 C6 5.7(6) . . . . ?
C1 C2 C7 C6 -174.2(4) . . . . ?
C5 C6 C7 O1 173.0(4) . . . . ?
C8 C6 C7 O1 -5.1(6) . . . . ?
C5 C6 C7 C2 -6.2(7) . . . . ?
C8 C6 C7 C2 175.7(4) . . . . ?
C5 C6 C8 C9 86.9(5) . . . . ?
C7 C6 C8 C9 -95.0(5) . . . . ?
C6 C8 C9 C10 -107.9(5) . . . . ?
C6 C8 C9 C14 72.5(5) . . . . ?
C14 C9 C10 C11 -1.0(7) . . . . ?
C8 C9 C10 C11 179.3(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C9 C10 C11 S2 179.7(3) . . . . ?
O10' S2 C11 C10 155.2(10) . . . . ?
O8' S2 C11 C10 -85.4(9) . . . . ?
O8 S2 C11 C10 -33.7(7) . . . . ?
O9' S2 C11 C10 37.6(8) . . . . ?
O9 S2 C11 C10 91.8(7) . . . . ?
O10 S2 C11 C10 -155.1(6) . . . . ?
O10' S2 C11 C12 -24.6(10) . . . . ?
O8' S2 C11 C12 94.7(9) . . . . ?
O8 S2 C11 C12 146.5(6) . . . . ?
O9' S2 C11 C12 -142.3(7) . . . . ?
O9 S2 C11 C12 -88.0(7) . . . . ?
O10 S2 C11 C12 25.1(7) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
S2 C11 C12 C13 -179.3(3) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C11 C12 C13 C15 -177.8(4) . . . . ?
C12 C13 C14 O2 178.7(4) . . . . ?
C15 C13 C14 O2 -3.3(6) . . . . ?
C12 C13 C14 C9 -1.7(6) . . . . ?
C15 C13 C14 C9 176.3(4) . . . . ?
C10 C9 C14 O2 -178.3(4) . . . . ?
C8 C9 C14 O2 1.3(6) . . . . ?
C10 C9 C14 C13 2.1(6) . . . . ?
C8 C9 C14 C13 -178.2(4) . . . . ?
C12 C13 C15 C16 98.4(5) . . . . ?
C14 C13 C15 C16 -79.5(5) . . . . ?
C13 C15 C16 C21 108.2(5) . . . . ?
C13 C15 C16 C17 -72.4(5) . . . . ?
C21 C16 C17 C18 -1.6(7) . . . . ?
C15 C16 C17 C18 179.0(4) . . . . ?
C16 C17 C18 C19 -1.4(7) . . . . ?
C16 C17 C18 S3 178.1(4) . . . . ?
O13 S3 C18 C17 176.0(9) . . . . ?
O11' S3 C18 C17 -19.9(10) . . . . ?
O13' S3 C18 C17 99.0(10) . . . . ?
O12' S3 C18 C17 -155.8(8) . . . . ?
O11 S3 C18 C17 65.2(6) . . . . ?
O12 S3 C18 C17 -54.9(7) . . . . ?
O13 S3 C18 C19 -4.5(10) . . . . ?
O11' S3 C18 C19 159.7(10) . . . . ?
O13' S3 C18 C19 -81.5(10) . . . . ?
O12' S3 C18 C19 23.8(9) . . . . ?
O11 S3 C18 C19 -115.2(6) . . . . ?
O12 S3 C18 C19 124.7(6) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
S3 C18 C19 C20 -178.7(4) . . . . ?
C18 C19 C20 C21 2.6(7) . . . . ?
C18 C19 C20 C22 -177.7(4) . . . . ?
C17 C16 C21 O3 -175.5(4) . . . . ?
C15 C16 C21 O3 3.9(7) . . . . ?
C17 C16 C21 C20 5.1(6) . . . . ?
C15 C16 C21 C20 -175.5(4) . . . . ?
C19 C20 C21 O3 174.8(4) . . . . ?
C22 C20 C21 O3 -4.9(6) . . . . ?
C19 C20 C21 C16 -5.7(7) . . . . ?
C22 C20 C21 C16 174.6(4) . . . . ?
C19 C20 C22 C23 83.7(5) . . . . ?
C21 C20 C22 C23 -96.6(5) . . . . ?
C20 C22 C23 C24 -107.1(5) . . . . ?
C20 C22 C23 C28 72.8(6) . . . . ?
C28 C23 C24 C25 -0.9(7) . . . . ?
C22 C23 C24 C25 179.0(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C23 C24 C25 S4 179.7(4) . . . . ?
O16 S4 C25 C24 -123.5(8) . . . . ?
O14 S4 C25 C24 89.2(7) . . . . ?
O14' S4 C25 C24 122.7(8) . . . . ?
O16' S4 C25 C24 -151.9(7) . . . . ?
O15' S4 C25 C24 -43.2(6) . . . . ?
O15 S4 C25 C24 -3.0(8) . . . . ?
O16 S4 C25 C26 56.4(8) . . . . ?
O14 S4 C25 C26 -90.9(7) . . . . ?
O14' S4 C25 C26 -57.4(8) . . . . ?
O16' S4 C25 C26 27.9(7) . . . . ?
O15' S4 C25 C26 136.6(6) . . . . ?
O15 S4 C25 C26 176.9(7) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
S4 C25 C26 C27 -179.6(3) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C25 C26 C27 C1 -179.0(4) . . . . ?
C2 C1 C27 C26 99.9(5) . . . . ?
C2 C1 C27 C28 -79.7(5) . . . . ?
C26 C27 C28 O4 178.2(4) . . . . ?
C1 C27 C28 O4 -2.2(6) . . . . ?
C26 C27 C28 C23 -1.8(6) . . . . ?
C1 C27 C28 C23 177.9(4) . . . . ?
C24 C23 C28 O4 -178.0(4) . . . . ?
C22 C23 C28 O4 2.0(7) . . . . ?
C24 C23 C28 C27 1.9(6) . . . . ?
C22 C23 C28 C27 -178.0(4) . . . . ?
C43 C38 C39 C40 0.0(10) . . . . ?
C46 C38 C39 C40 -179.5(7) . . . . ?
C38 C39 C40 C41 0.7(13) . . . . ?
C39 C40 C41 C42 -0.9(13) . . . . ?
C40 C41 C42 C43 0.3(11) . . . . ?
C39 C38 C43 N2 178.2(6) . . . . ?
C46 C38 C43 N2 -2.3(8) . . . . ?
C39 C38 C43 C42 -0.5(9) . . . . ?
C46 C38 C43 C42 179.0(6) . . . . ?
C44 N2 C43 C38 1.6(9) . . . . ?
C44 N2 C43 C42 -179.7(7) . . . . ?
C41 C42 C43 C38 0.4(10) . . . . ?
C41 C42 C43 N2 -178.3(6) . . . . ?
C43 N2 C44 C45 -0.9(10) . . . . ?
N2 C44 C45 C46 1.2(12) . . . . ?
C44 C45 C46 C38 -2.0(12) . . . . ?
C39 C38 C46 C45 -177.9(7) . . . . ?
C43 C38 C46 C45 2.6(10) . . . . ?
C55 N3 C47 C48 178.1(5) . . . . ?
C55 N3 C47 C52 -2.2(8) . . . . ?
N3 C47 C48 C49 179.7(5) . . . . ?
C52 C47 C48 C49 -0.1(8) . . . . ?
C47 C48 C49 C50 -0.7(9) . . . . ?
C48 C49 C50 C51 0.8(11) . . . . ?
C49 C50 C51 C52 0.0(10) . . . . ?
N3 C47 C52 C53 0.9(7) . . . . ?
C48 C47 C52 C53 -179.4(5) . . . . ?
N3 C47 C52 C51 -178.9(5) . . . . ?
C48 C47 C52 C51 0.8(8) . . . . ?
C50 C51 C52 C47 -0.8(9) . . . . ?
C50 C51 C52 C53 179.4(6) . . . . ?
C47 C52 C53 C54 1.1(8) . . . . ?
C51 C52 C53 C54 -179.0(6) . . . . ?
C52 C53 C54 C55 -2.0(9) . . . . ?
C47 N3 C55 C54 1.3(9) . . . . ?
C53 C54 C55 N3 0.8(9) . . . . ?
C37 C29 C30 C31 178.1(19) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 N1 177(2) . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C37 C29 C34 N1 5(3) . . . . ?
C30 C29 C34 N1 -177(2) . . . . ?
C37 C29 C34 C33 -178.2(18) . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C33 C34 N1 C35 -179(2) . . . . ?
C29 C34 N1 C35 -2(4) . . . . ?
C34 N1 C35 C36 0(4) . . . . ?
N1 C35 C36 C37 -1(3) . . . . ?
C35 C36 C37 C29 4(4) . . . . ?
C30 C29 C37 C36 176(2) . . . . ?
C34 C29 C37 C36 -6(3) . . . . ?
N1' C29' C30' C31' -177.3(10) . . . . ?
C34' C29' C30' C31' 0.0 . . . . ?
C29' C30' C31' C32' 0.0 . . . . ?
C30' C31' C32' C33' 0.0 . . . . ?
C31' C32' C33' C34' 0.0 . . . . ?
C32' C33' C34' C29' 0.0 . . . . ?
C32' C33' C34' C35' -175.9(18) . . . . ?
N1' C29' C34' C33' 177.2(10) . . . . ?
C30' C29' C34' C33' 0.0 . . . . ?
N1' C29' C34' C35' -6.4(17) . . . . ?
C30' C29' C34' C35' 176.4(16) . . . . ?
C33' C34' C35' C36' -176.3(17) . . . . ?
C29' C34' C35' C36' 8(3) . . . . ?
C34' C35' C36' C37' -4(4) . . . . ?
C35' C36' C37' N1' -1(3) . . . . ?
C30' C29' N1' C37' 179.3(16) . . . . ?
C34' C29' N1' C37' 2(2) . . . . ?
C36' C37' N1' C29' 2(3) . . . . ?
