#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:40:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201878.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_7201878
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_moiety         'C96 H120 N6 O51 S6'
_chemical_formula_sum            'C96 H120 N6 O51 S6'
_chemical_formula_weight         2366.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.191(3)
_cell_angle_beta                 103.227(4)
_cell_angle_gamma                90.240(2)
_cell_formula_units_Z            1
_cell_length_a                   12.131(2)
_cell_length_b                   12.741(2)
_cell_length_c                   17.734(3)
_cell_measurement_reflns_used    7572
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_cell_volume                     2604.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24594
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0063(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         12178
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0559
_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)+(0.0677P)²+1.9796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                9198
_reflns_number_total             12178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717884k.txt
_cod_data_source_block           shelxl4
_cod_original_cell_volume        2604.1(8)
_cod_database_code               7201878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.83709(6) 1.01040(5) 0.83089(4) 0.03059(17) Uani 1 1 d D . .
S2 S 0.77816(5) 0.95801(4) 0.43294(3) 0.01775(14) Uani 1 1 d . . .
S3 S 0.59781(5) 0.47151(5) 0.17306(3) 0.02099(14) Uani 1 1 d . . .
O1 O 0.57307(14) 0.63906(13) 0.60336(10) 0.0224(4) Uani 1 1 d . . .
H1 H 0.5975 0.5815 0.6149 0.034 Uiso 1 1 calc R . .
O2 O 0.33028(13) 0.79229(13) 0.44388(9) 0.0190(3) Uani 1 1 d . A .
H2 H 0.3098 0.8275 0.4835 0.028 Uiso 1 1 calc R . .
O3 O 0.21335(13) 0.61777(13) 0.31239(10) 0.0206(4) Uani 1 1 d . A .
H3 H 0.2007 0.6827 0.3130 0.031 Uiso 1 1 calc R . .
O4 O 0.9053(5) 1.0451(8) 0.7797(4) 0.0244(12) Uani 0.671(11) 1 d PDU A 1
O5 O 0.9183(4) 0.9658(2) 0.89235(19) 0.0251(11) Uani 0.671(11) 1 d PD A 1
O6 O 0.7658(6) 1.0892(5) 0.8580(4) 0.0290(11) Uani 0.671(11) 1 d PDU A 1
O4' O 0.9246(9) 1.0410(16) 0.7980(9) 0.025(3) Uani 0.329(11) 1 d PDU A 2
O5' O 0.8597(8) 0.9906(5) 0.9112(4) 0.030(3) Uani 0.329(11) 1 d PD A 2
O6' O 0.7523(11) 1.0975(11) 0.8351(7) 0.036(3) Uani 0.329(11) 1 d PDU A 2
O7 O 0.79060(15) 0.91520(14) 0.35195(10) 0.0257(4) Uani 1 1 d . . .
O8 O 0.86540(14) 0.92473(15) 0.49269(11) 0.0264(4) Uani 1 1 d . . .
O9 O 0.76958(13) 1.07459(13) 0.44765(10) 0.0208(4) Uani 1 1 d . . .
O10 O 0.65113(15) 0.56580(15) 0.15888(11) 0.0274(4) Uani 1 1 d . . .
O11 O 0.54514(17) 0.39626(19) 0.09858(13) 0.0453(6) Uani 1 1 d . . .
O12 O 0.67323(17) 0.41940(17) 0.22718(12) 0.0357(5) Uani 1 1 d . . .
O13 O 0.21987(16) 0.67616(14) 0.55347(11) 0.0281(4) Uani 1 1 d . . .
H13 H 0.2554 0.6987 0.6009 0.042 Uiso 1 1 calc R . .
O15 O 0.6431(2) 0.22308(17) 1.03694(13) 0.0439(5) Uani 1 1 d . . .
H15 H 0.6122 0.2792 1.0539 0.066 Uiso 1 1 calc R . .
O16 O 0.04156(15) 0.79984(15) 0.45364(12) 0.0282(4) Uani 1 1 d D . .
H16A H 0.096(2) 0.839(2) 0.4877(15) 0.042 Uiso 1 1 d D . .
H16B H -0.0204(17) 0.827(3) 0.4611(19) 0.042 Uiso 1 1 d D . .
O17 O 0.94451(17) 0.90048(16) 0.64908(12) 0.0321(4) Uani 1 1 d D . .
H17A H 0.918(3) 0.922(3) 0.6068(13) 0.048 Uiso 1 1 d D . .
H17B H 0.926(3) 0.936(3) 0.6902(13) 0.048 Uiso 1 1 d D . .
O18 O 0.83192(16) 0.08297(16) 0.27670(11) 0.0289(4) Uani 1 1 d D . .
H18A H 0.805(3) 0.0312(19) 0.2917(19) 0.043 Uiso 1 1 d D . .
H18B H 0.9007(12) 0.094(3) 0.3023(18) 0.043 Uiso 1 1 d D . .
O19 O 0.68166(17) 0.24344(17) 0.29870(12) 0.0324(4) Uani 1 1 d D . .
H19A H 0.729(2) 0.197(2) 0.289(2) 0.049 Uiso 1 1 d D . .
H19B H 0.679(3) 0.291(2) 0.2712(18) 0.049 Uiso 1 1 d D . .
O20 O 0.09606(18) 0.79682(18) 0.30905(13) 0.0379(5) Uani 1 1 d D . .
H20A H 0.100(3) 0.853(2) 0.290(2) 0.057 Uiso 1 1 d D . .
H20B H 0.075(3) 0.809(3) 0.3540(12) 0.057 Uiso 1 1 d D . .
O21 O 0.4280(2) 0.5828(2) 0.45225(15) 0.0493(6) Uani 1 1 d D . .
H21A H 0.456(3) 0.601(4) 0.5011(8) 0.074 Uiso 1 1 d D . .
H21B H 0.377(3) 0.627(3) 0.444(3) 0.074 Uiso 1 1 d D . .
O22 O 0.1223(2) 0.1664(2) 0.8565(2) 0.0690(9) Uani 1 1 d D . .
H22A H 0.134(5) 0.173(5) 0.8118(18) 0.103 Uiso 1 1 d D . .
H22B H 0.059(2) 0.130(4) 0.840(3) 0.103 Uiso 1 1 d D . .
O23 O 0.8492(3) 0.0914(3) 0.12466(15) 0.0682(9) Uani 1 1 d D . .
H23A H 0.854(4) 0.083(4) 0.1718(13) 0.102 Uiso 1 1 d D . .
H23B H 0.800(4) 0.138(4) 0.130(3) 0.102 Uiso 1 1 d D . .
O24 O 0.1768(2) 0.2826(2) 0.7464(2) 0.0725(10) Uani 1 1 d D . .
H24A H 0.189(5) 0.246(4) 0.7036(18) 0.109 Uiso 1 1 d D . .
H24B H 0.231(3) 0.328(3) 0.769(3) 0.109 Uiso 1 1 d D . .
N1 N 0.05497(17) 0.58072(17) 0.42928(12) 0.0230(4) Uani 1 1 d . . .
H1A H 0.0635 0.6511 0.4459 0.028 Uiso 1 1 calc R . .
N3 N 0.67473(19) 0.01257(19) 0.99968(13) 0.0297(5) Uani 1 1 d . . .
H3C H 0.7170 0.0558 1.0419 0.036 Uiso 1 1 calc R . .
C1 C 0.63224(19) 0.72455(18) 0.65796(13) 0.0162(4) Uani 1 1 d . . .
C2 C 0.72562(19) 0.70657(18) 0.71585(14) 0.0178(5) Uani 1 1 d . A .
C3 C 0.7865(2) 0.79433(19) 0.76977(14) 0.0223(5) Uani 1 1 d . . .
H3A H 0.8505 0.7833 0.8090 0.027 Uiso 1 1 calc R A .
C4 C 0.7544(2) 0.89845(19) 0.76667(14) 0.0228(5) Uani 1 1 d . A .
C5 C 0.6592(2) 0.91478(18) 0.71006(14) 0.0205(5) Uani 1 1 d . . .
H5 H 0.6365 0.9859 0.7092 0.025 Uiso 1 1 calc R A .
C6 C 0.59712(19) 0.82882(18) 0.65506(13) 0.0169(4) Uani 1 1 d . A .
C7 C 0.76180(19) 0.59388(18) 0.71764(14) 0.0182(5) Uani 1 1 d . . .
H7A H 0.8352 0.5985 0.7569 0.022 Uiso 1 1 calc R A .
H7B H 0.7750 0.5604 0.6650 0.022 Uiso 1 1 calc R . .
C8 C 0.49481(19) 0.84734(18) 0.59349(13) 0.0168(4) Uani 1 1 d . . .
H8A H 0.4601 0.9135 0.6156 0.020 Uiso 1 1 calc R A .
H8B H 0.4383 0.7865 0.5827 0.020 Uiso 1 1 calc R . .
C9 C 0.43680(18) 0.82920(17) 0.44435(13) 0.0150(4) Uani 1 1 d . . .
C10 C 0.52088(18) 0.85843(17) 0.51544(13) 0.0149(4) Uani 1 1 d . A .
C11 C 0.62663(18) 0.89655(17) 0.51149(13) 0.0163(4) Uani 1 1 d . . .
H11 H 0.6846 0.9184 0.5587 0.020 Uiso 1 1 calc R A .
C12 C 0.64763(18) 0.90268(17) 0.43841(13) 0.0161(4) Uani 1 1 d . A .
C13 C 0.56519(19) 0.86847(17) 0.36859(13) 0.0168(4) Uani 1 1 d . . .
H13A H 0.5818 0.8708 0.3191 0.020 Uiso 1 1 calc R A .
C14 C 0.45878(19) 0.83089(17) 0.37058(13) 0.0158(4) Uani 1 1 d . A .
C15 C 0.37140(19) 0.78656(17) 0.29376(13) 0.0165(4) Uani 1 1 d . . .
H15A H 0.3848 0.8216 0.2516 0.020 Uiso 1 1 calc R A .
H15B H 0.2944 0.8027 0.3014 0.020 Uiso 1 1 calc R . .
C16 C 0.30382(18) 0.59125(18) 0.28053(13) 0.0150(4) Uani 1 1 d . . .
C17 C 0.37893(18) 0.66570(17) 0.26837(13) 0.0155(4) Uani 1 1 d . A .
C18 C 0.46832(19) 0.62730(18) 0.23487(13) 0.0171(4) Uani 1 1 d . . .
H18 H 0.5191 0.6768 0.2249 0.021 Uiso 1 1 calc R A .
C19 C 0.48440(19) 0.51811(18) 0.21586(13) 0.0175(4) Uani 1 1 d . A .
C20 C 0.41046(19) 0.44446(18) 0.23032(13) 0.0169(4) Uani 1 1 d . . .
H20 H 0.4224 0.3697 0.2181 0.020 Uiso 1 1 calc R A .
C21 C 0.31997(18) 0.47977(17) 0.26238(13) 0.0151(4) Uani 1 1 d . . .
C22 C 0.2154(2) 0.5669(2) 0.53544(15) 0.0239(5) Uani 1 1 d . . .
C23 C 0.2873(2) 0.5028(2) 0.57412(15) 0.0264(5) Uani 1 1 d . . .
H23 H 0.3464 0.5346 0.6185 0.032 Uiso 1 1 calc R . .
C24 C 0.2749(2) 0.3893(2) 0.54872(16) 0.0283(6) Uani 1 1 d . . .
H24 H 0.3262 0.3463 0.5762 0.034 Uiso 1 1 calc R . .
C25 C 0.1905(2) 0.3405(2) 0.48555(15) 0.0251(5) Uani 1 1 d . . .
H25 H 0.1829 0.2643 0.4696 0.030 Uiso 1 1 calc R . .
C26 C 0.1145(2) 0.40446(19) 0.44400(15) 0.0214(5) Uani 1 1 d . . .
C27 C 0.1284(2) 0.51783(19) 0.46954(14) 0.0205(5) Uani 1 1 d . . .
C28 C -0.0274(2) 0.5400(2) 0.36702(15) 0.0255(5) Uani 1 1 d . . .
H28 H -0.0751 0.5867 0.3406 0.031 Uiso 1 1 calc R . .
C29 C -0.0451(2) 0.4288(2) 0.33961(16) 0.0266(5) Uani 1 1 d . . .
H29 H -0.1049 0.3995 0.2949 0.032 Uiso 1 1 calc R . .
C30 C 0.0248(2) 0.3620(2) 0.37789(15) 0.0238(5) Uani 1 1 d . . .
H30 H 0.0126 0.2863 0.3596 0.029 Uiso 1 1 calc R . .
C40 C 0.5735(3) 0.1660(2) 0.96947(16) 0.0319(6) Uani 1 1 d . . .
C41 C 0.4892(3) 0.2067(2) 0.91962(18) 0.0373(7) Uani 1 1 d . . .
H41 H 0.4764 0.2813 0.9312 0.045 Uiso 1 1 calc R . .
C42 C 0.4218(3) 0.1388(2) 0.85151(17) 0.0347(6) Uani 1 1 d . . .
H42 H 0.3633 0.1685 0.8181 0.042 Uiso 1 1 calc R . .
C43 C 0.4380(2) 0.0312(2) 0.83214(16) 0.0292(6) Uani 1 1 d . . .
H43 H 0.3919 -0.0131 0.7856 0.035 Uiso 1 1 calc R . .
C44 C 0.5247(2) -0.0137(2) 0.88244(15) 0.0241(5) Uani 1 1 d . . .
C45 C 0.5916(2) 0.0553(2) 0.95058(14) 0.0245(5) Uani 1 1 d . . .
C46 C 0.6941(2) -0.0900(2) 0.98652(17) 0.0337(6) Uani 1 1 d . . .
H46 H 0.7528 -0.1156 1.0224 0.040 Uiso 1 1 calc R . .
C47 C 0.6298(2) -0.1620(2) 0.92069(17) 0.0351(6) Uani 1 1 d . . .
H47 H 0.6437 -0.2364 0.9119 0.042 Uiso 1 1 calc R . .
C48 C 0.5466(2) -0.1239(2) 0.86903(16) 0.0293(6) Uani 1 1 d . . .
H48 H 0.5029 -0.1722 0.8235 0.035 Uiso 1 1 calc R . .
O14 O 0.1666(2) 0.3126(2) -0.00343(17) 0.0335(7) Uani 0.667(3) 1 d P B 1
H14A H 0.1366 0.2671 -0.0450 0.050 Uiso 0.667(3) 1 calc PR B 1
C31 C 0.08598(18) 0.34435(13) 0.03972(12) 0.0262(10) Uani 0.667(3) 1 d PG B 1
C32 C 0.0016(2) 0.27784(13) 0.04946(14) 0.0305(9) Uani 0.667(3) 1 d PG B 1
H32A H -0.0037 0.2032 0.0260 0.037 Uiso 0.667(3) 1 calc PR B 1
C33 C -0.07515(18) 0.32057(17) 0.09358(15) 0.0301(10) Uani 0.667(3) 1 d PG B 1
H33A H -0.1328 0.2751 0.1002 0.036 Uiso 0.667(3) 1 calc PR B 1
C34 C -0.06743(16) 0.42981(17) 0.12797(14) 0.0285(13) Uani 0.667(3) 1 d PG B 1
H34A H -0.1199 0.4590 0.1581 0.034 Uiso 0.667(3) 1 calc PR B 1
C35 C 0.01698(13) 0.49632(13) 0.11823(10) 0.0224(8) Uani 0.667(3) 1 d PG B 1
C36 C 0.09369(13) 0.45359(13) 0.07411(9) 0.0209(9) Uani 0.667(3) 1 d PGU B 1
N2 N 0.17811(15) 0.52009(16) 0.06437(13) 0.0215(8) Uani 0.667(3) 1 d PG B 1
H2A H 0.2267 0.4930 0.0364 0.026 Uiso 0.667(3) 1 calc PR B 1
C37 C 0.18583(18) 0.62933(16) 0.09876(14) 0.0266(9) Uani 0.667(3) 1 d PG B 1
H37A H 0.2435 0.6748 0.0921 0.032 Uiso 0.667(3) 1 calc PR B 1
C38 C 0.1091(2) 0.67206(13) 0.14289(15) 0.0285(10) Uani 0.667(3) 1 d PGU B 1
H38A H 0.1144 0.7467 0.1664 0.034 Uiso 0.667(3) 1 calc PR B 1
C39 C 0.02470(19) 0.60556(14) 0.15262(13) 0.0265(9) Uani 0.667(3) 1 d PG B 1
H39A H -0.0277 0.6348 0.1828 0.032 Uiso 0.667(3) 1 calc PR B 1
O25 O 0.3602(2) 0.4909(3) 0.00890(17) 0.0389(8) Uani 0.667(3) 1 d P B 1
O14' O 0.0786(6) 0.2909(5) 0.0260(4) 0.0284(15) Uani 0.333(3) 1 d P B 2
H14B H 0.0436 0.2350 0.0282 0.043 Uiso 0.333(3) 1 calc PR B 2
C31' C 0.0422(3) 0.3782(2) 0.0708(3) 0.0246(17) Uani 0.333(3) 1 d PG B 2
C32' C -0.0488(3) 0.3775(3) 0.1062(3) 0.0238(19) Uani 0.333(3) 1 d PG B 2
H32B H -0.0892 0.3117 0.1020 0.029 Uiso 0.333(3) 1 calc PR B 2
C33' C -0.0807(3) 0.4731(4) 0.1477(3) 0.030(2) Uani 0.333(3) 1 d PG B 2
H33B H -0.1429 0.4727 0.1719 0.036 Uiso 0.333(3) 1 calc PR B 2
C34' C -0.0216(3) 0.5694(3) 0.1538(3) 0.032(2) Uani 0.333(3) 1 d PG B 2
H34B H -0.0434 0.6348 0.1822 0.038 Uiso 0.333(3) 1 calc PR B 2
C35' C 0.0694(3) 0.5701(2) 0.11846(19) 0.0234(16) Uani 0.333(3) 1 d PG B 2
C36' C 0.1013(3) 0.4745(2) 0.07694(18) 0.0222(18) Uani 0.333(3) 1 d PGU B 2
N2' N 0.1923(3) 0.4752(3) 0.0416(3) 0.0291(18) Uani 0.333(3) 1 d PG B 2
H2'A H 0.2125 0.4146 0.0153 0.035 Uiso 0.333(3) 1 calc PR B 2
C37' C 0.2514(3) 0.5715(3) 0.0477(3) 0.0265(17) Uani 0.333(3) 1 d PG B 2
H37B H 0.3136 0.5719 0.0235 0.032 Uiso 0.333(3) 1 calc PR B 2
C38' C 0.2195(4) 0.6671(3) 0.0892(3) 0.0287(19) Uani 0.333(3) 1 d PG B 2
H38B H 0.2599 0.7329 0.0934 0.034 Uiso 0.333(3) 1 calc PR B 2
C39' C 0.1285(4) 0.6664(2) 0.1246(3) 0.0150(15) Uani 0.333(3) 1 d PGU B 2
H39B H 0.1067 0.7318 0.1530 0.018 Uiso 0.333(3) 1 calc PR B 2
O25' O 0.2654(5) 0.3270(4) -0.0574(3) 0.0274(13) Uani 0.333(3) 1 d P B 2
O25" O -0.0294(5) 0.1134(4) 0.0315(3) 0.0640(14) Uani 0.50 1 d P C 2
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
O6 S1 O4' 118.8(9) . . ?
O6 S1 O5' 85.3(4) . . ?
O4' S1 O5' 122.0(5) . . ?
O6 S1 O4 113.4(4) . . ?
O4' S1 O4 14.3(7) . . ?
O5' S1 O4 136.2(4) . . ?
O6 S1 O5 117.3(2) . . ?
O4' S1 O5 92.8(5) . . ?
O5' S1 O5 34.7(3) . . ?
O4 S1 O5 106.6(3) . . ?
O6 S1 O6' 16.6(5) . . ?
O4' S1 O6' 109.9(8) . . ?
O5' S1 O6' 101.9(4) . . ?
O4 S1 O6' 101.6(7) . . ?
O5 S1 O6' 133.7(4) . . ?
O6 S1 C4 109.8(3) . . ?
O4' S1 C4 110.9(8) . . ?
O5' S1 C4 107.3(2) . . ?
O4 S1 C4 102.8(4) . . ?
O5 S1 C4 105.70(14) . . ?
O6' S1 C4 102.9(6) . . ?
O8 S2 O9 112.68(11) . . ?
O8 S2 O7 112.77(11) . . ?
O9 S2 O7 110.89(10) . . ?
O8 S2 C12 107.01(10) . . ?
O9 S2 C12 106.76(10) . . ?
O7 S2 C12 106.26(11) . . ?
O12 S3 O10 112.98(12) . . ?
O12 S3 O11 111.95(14) . . ?
O10 S3 O11 111.57(13) . . ?
O12 S3 C19 108.38(11) . . ?
O10 S3 C19 106.14(11) . . ?
O11 S3 C19 105.29(11) . . ?
C1 O1 H1 109.5 . . ?
C9 O2 H2 109.5 . . ?
C16 O3 H3 109.5 . . ?
C22 O13 H13 109.5 . . ?
C40 O15 H15 109.5 . . ?
H16A O16 H16B 107(3) . . ?
H17A O17 H17B 115(4) . . ?
H18A O18 H18B 106(3) . . ?
H19A O19 H19B 112(3) . . ?
H20A O20 H20B 114(4) . . ?
H21A O21 H21B 103(4) . . ?
H22A O22 H22B 99(5) . . ?
H23A O23 H23B 91(5) . . ?
H24A O24 H24B 110(5) . . ?
C28 N1 C27 122.8(2) . . ?
C28 N1 H1A 118.6 . . ?
C27 N1 H1A 118.6 . . ?
C46 N3 C45 122.8(2) . . ?
C46 N3 H3C 118.6 . . ?
C45 N3 H3C 118.6 . . ?
O1 C1 C2 119.6(2) . . ?
O1 C1 C6 119.05(19) . . ?
C2 C1 C6 121.4(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 C7 120.7(2) . . ?
C1 C2 C7 120.4(2) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 S1 120.48(19) . . ?
C5 C4 S1 119.58(18) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C8 120.6(2) . . ?
C1 C6 C8 121.0(2) . . ?
C2 C7 C21 116.15(19) . 2_666 ?
C2 C7 H7A 108.3 . . ?
C21 C7 H7A 108.3 2_666 . ?
C2 C7 H7B 108.3 . . ?
C21 C7 H7B 108.3 2_666 . ?
H7A C7 H7B 107.4 . . ?
C6 C8 C10 114.13(18) . . ?
C6 C8 H8A 108.7 . . ?
C10 C8 H8A 108.7 . . ?
C6 C8 H8B 108.7 . . ?
C10 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O2 C9 C14 116.63(19) . . ?
O2 C9 C10 121.21(19) . . ?
C14 C9 C10 122.1(2) . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C8 122.1(2) . . ?
C9 C10 C8 119.90(19) . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 S2 118.41(17) . . ?
C11 C12 S2 120.66(17) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C9 118.4(2) . . ?
C13 C14 C15 120.2(2) . . ?
C9 C14 C15 121.3(2) . . ?
C14 C15 C17 110.33(17) . . ?
C14 C15 H15A 109.6 . . ?
C17 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C17 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O3 C16 C17 124.3(2) . . ?
O3 C16 C21 114.55(19) . . ?
C17 C16 C21 121.1(2) . . ?
C18 C17 C16 118.3(2) . . ?
C18 C17 C15 118.5(2) . . ?
C16 C17 C15 123.1(2) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 S3 120.27(17) . . ?
C20 C19 S3 119.74(18) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 119.1(2) . . ?
C20 C21 C7 123.8(2) . 2_666 ?
C16 C21 C7 117.1(2) . 2_666 ?
O13 C22 C23 126.1(2) . . ?
O13 C22 C27 115.2(2) . . ?
C23 C22 C27 118.6(2) . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C30 C26 C27 117.4(2) . . ?
C30 C26 C25 123.9(2) . . ?
C27 C26 C25 118.7(2) . . ?
N1 C27 C22 119.8(2) . . ?
N1 C27 C26 119.1(2) . . ?
C22 C27 C26 121.1(2) . . ?
N1 C28 C29 120.4(2) . . ?
N1 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C26 120.9(2) . . ?
C29 C30 H30 119.6 . . ?
C26 C30 H30 119.6 . . ?
O15 C40 C41 125.8(3) . . ?
O15 C40 C45 115.5(3) . . ?
C41 C40 C45 118.6(3) . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C48 C44 C45 117.9(2) . . ?
C48 C44 C43 123.8(2) . . ?
C45 C44 C43 118.3(2) . . ?
N3 C45 C40 119.8(2) . . ?
N3 C45 C44 118.7(2) . . ?
C40 C45 C44 121.5(2) . . ?
N3 C46 C47 121.0(3) . . ?
N3 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 118.9(3) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C44 120.8(2) . . ?
C47 C48 H48 119.6 . . ?
C44 C48 H48 119.6 . . ?
C31 O14 H14A 109.5 . . ?
O14 C31 C32 125.88(17) . . ?
O14 C31 C36 114.12(17) . . ?
C32 C31 C36 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 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C39 120.0 . . ?
C34 C35 C39 120.0 . . ?
C35 C36 N2 120.0 . . ?
C35 C36 C31 120.0 . . ?
N2 C36 C31 120.0 . . ?
C36 N2 C37 120.0 . . ?
C36 N2 H2A 120.0 . . ?
C37 N2 H2A 120.0 . . ?
C38 C37 N2 120.0 . . ?
C38 C37 H37A 120.0 . . ?
N2 C37 H37A 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C35 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C35 C39 H39A 120.0 . . ?
C31' O14' H14B 109.5 . . ?
O14' C31' C32' 125.5(3) . . ?
O14' C31' C36' 114.4(3) . . ?
C32' C31' C36' 120.0 . . ?
C33' C32' C31' 120.0 . . ?
C33' C32' H32B 120.0 . . ?
C31' C32' H32B 120.0 . . ?
C32' C33' C34' 120.0 . . ?
C32' C33' H33B 120.0 . . ?
C34' C33' H33B 120.0 . . ?
C33' C34' C35' 120.0 . . ?
C33' C34' H34B 120.0 . . ?
C35' C34' H34B 120.0 . . ?
C34' C35' C36' 120.0 . . ?
C34' C35' C39' 120.0 . . ?
C36' C35' C39' 120.0 . . ?
C35' C36' N2' 120.0 . . ?
C35' C36' C31' 120.0 . . ?
N2' C36' C31' 120.0 . . ?
C37' N2' C36' 120.0 . . ?
C37' N2' H2'A 120.0 . . ?
C36' N2' H2'A 120.0 . . ?
C38' C37' N2' 120.0 . . ?
C38' C37' H37B 120.0 . . ?
N2' C37' H37B 120.0 . . ?
C37' C38' C39' 120.0 . . ?
C37' C38' H38B 120.0 . . ?
C39' C38' H38B 120.0 . . ?
C38' C39' C35' 120.0 . . ?
C38' C39' H39B 120.0 . . ?
C35' C39' H39B 120.0 . . ?
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 O6 1.407(4) . ?
S1 O4' 1.412(8) . ?
S1 O5' 1.464(5) . ?
S1 O4 1.488(4) . ?
S1 O5 1.502(3) . ?
S1 O6' 1.518(8) . ?
S1 C4 1.765(2) . ?
S2 O8 1.4501(18) . ?
S2 O9 1.4613(17) . ?
S2 O7 1.4671(18) . ?
S2 C12 1.762(2) . ?
S3 O12 1.439(2) . ?
S3 O10 1.4561(18) . ?
S3 O11 1.465(2) . ?
S3 C19 1.765(2) . ?
O1 C1 1.367(3) . ?
O1 H1 0.8400 . ?
O2 C9 1.371(3) . ?
O2 H2 0.8400 . ?
O3 C16 1.358(3) . ?
O3 H3 0.8400 . ?
O13 C22 1.359(3) . ?
O13 H13 0.8400 . ?
O15 C40 1.356(3) . ?
O15 H15 0.8400 . ?
O16 H16A 0.857(10) . ?
O16 H16B 0.857(10) . ?
O17 H17A 0.847(10) . ?
O17 H17B 0.848(10) . ?
O18 H18A 0.849(10) . ?
O18 H18B 0.848(10) . ?
O19 H19A 0.849(10) . ?
O19 H19B 0.851(10) . ?
O20 H20A 0.865(10) . ?
O20 H20B 0.874(10) . ?
O21 H21A 0.836(10) . ?
O21 H21B 0.848(10) . ?
O22 H22A 0.856(10) . ?
O22 H22B 0.852(11) . ?
O23 H23A 0.854(10) . ?
O23 H23B 0.850(10) . ?
O24 H24A 0.845(10) . ?
O24 H24B 0.847(11) . ?
N1 C28 1.318(3) . ?
N1 C27 1.379(3) . ?
N1 H1A 0.8800 . ?
N3 C46 1.310(4) . ?
N3 C45 1.369(3) . ?
N3 H3C 0.8800 . ?
C1 C2 1.400(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.508(3) . ?
C3 C4 1.393(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.510(3) . ?
C7 C21 1.511(3) 2_666 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.398(3) . ?
C9 C10 1.407(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C13 C14 1.385(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.519(3) . ?
C15 C17 1.520(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.395(3) . ?
C16 C21 1.413(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(3) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C7 1.511(3) 2_666 ?
C22 C23 1.367(4) . ?
C22 C27 1.411(4) . ?
C23 C24 1.417(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.417(3) . ?
C25 H25 0.9500 . ?
C26 C30 1.413(4) . ?
C26 C27 1.417(3) . ?
C28 C29 1.397(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C40 C41 1.371(4) . ?
C40 C45 1.410(4) . ?
C41 C42 1.406(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.369(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.421(4) . ?
C43 H43 0.9500 . ?
C44 C48 1.410(4) . ?
C44 C45 1.410(4) . ?
C46 C47 1.392(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.365(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O14 C31 1.386(3) . ?
O14 H14A 0.8400 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 C39 1.3900 . ?
C36 N2 1.3900 . ?
N2 C37 1.3900 . ?
N2 H2A 0.8800 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
O14' C31' 1.362(7) . ?
O14' H14B 0.8400 . ?
C31' C32' 1.3900 . ?
C31' C36' 1.3900 . ?
C32' C33' 1.3900 . ?
C32' H32B 0.9500 . ?
C33' C34' 1.3900 . ?
C33' H33B 0.9500 . ?
C34' C35' 1.3900 . ?
C34' H34B 0.9500 . ?
C35' C36' 1.3900 . ?
C35' C39' 1.3900 . ?
C36' N2' 1.3900 . ?
N2' C37' 1.3900 . ?
N2' H2'A 0.8800 . ?
C37' C38' 1.3900 . ?
C37' H37B 0.9500 . ?
C38' C39' 1.3900 . ?
C38' H38B 0.9500 . ?
C39' H39B 0.9500 . ?
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
O1 C1 C2 C3 178.5(2) . . . . ?
C6 C1 C2 C3 -2.1(3) . . . . ?
O1 C1 C2 C7 0.7(3) . . . . ?
C6 C1 C2 C7 -179.9(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C7 C2 C3 C4 178.4(2) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C2 C3 C4 S1 -175.80(19) . . . . ?
O6 S1 C4 C3 -140.2(3) . . . . ?
O4' S1 C4 C3 86.5(7) . . . . ?
O5' S1 C4 C3 -49.0(5) . . . . ?
O4 S1 C4 C3 98.8(4) . . . . ?
O5 S1 C4 C3 -12.7(3) . . . . ?
O6' S1 C4 C3 -156.0(5) . . . . ?
O6 S1 C4 C5 42.7(3) . . . . ?
O4' S1 C4 C5 -90.5(7) . . . . ?
O5' S1 C4 C5 134.0(5) . . . . ?
O4 S1 C4 C5 -78.2(4) . . . . ?
O5 S1 C4 C5 170.2(3) . . . . ?
O6' S1 C4 C5 27.0(5) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
S1 C4 C5 C6 175.37(18) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C8 -179.4(2) . . . . ?
O1 C1 C6 C5 -179.0(2) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
O1 C1 C6 C8 0.8(3) . . . . ?
C2 C1 C6 C8 -178.7(2) . . . . ?
C3 C2 C7 C21 115.6(2) . . . 2_666 ?
C1 C2 C7 C21 -66.6(3) . . . 2_666 ?
C5 C6 C8 C10 92.1(3) . . . . ?
C1 C6 C8 C10 -87.6(3) . . . . ?
O2 C9 C10 C11 -179.18(19) . . . . ?
C14 C9 C10 C11 4.2(3) . . . . ?
O2 C9 C10 C8 1.1(3) . . . . ?
C14 C9 C10 C8 -175.53(19) . . . . ?
C6 C8 C10 C11 -27.6(3) . . . . ?
C6 C8 C10 C9 152.1(2) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C8 C10 C11 C12 178.30(19) . . . . ?
C10 C11 C12 C13 -1.7(3) . . . . ?
C10 C11 C12 S2 176.28(16) . . . . ?
O8 S2 C12 C13 -144.43(18) . . . . ?
O9 S2 C12 C13 94.69(19) . . . . ?
O7 S2 C12 C13 -23.7(2) . . . . ?
O8 S2 C12 C11 37.5(2) . . . . ?
O9 S2 C12 C11 -83.38(19) . . . . ?
O7 S2 C12 C11 158.22(17) . . . . ?
C11 C12 C13 C14 2.2(3) . . . . ?
S2 C12 C13 C14 -175.83(16) . . . . ?
C12 C13 C14 C9 0.5(3) . . . . ?
C12 C13 C14 C15 -175.90(19) . . . . ?
O2 C9 C14 C13 179.49(18) . . . . ?
C10 C9 C14 C13 -3.7(3) . . . . ?
O2 C9 C14 C15 -4.2(3) . . . . ?
C10 C9 C14 C15 172.61(19) . . . . ?
C13 C14 C15 C17 92.0(2) . . . . ?
C9 C14 C15 C17 -84.3(2) . . . . ?
O3 C16 C17 C18 -179.9(2) . . . . ?
C21 C16 C17 C18 2.5(3) . . . . ?
O3 C16 C17 C15 3.4(3) . . . . ?
C21 C16 C17 C15 -174.32(19) . . . . ?
C14 C15 C17 C18 -75.7(2) . . . . ?
C14 C15 C17 C16 101.1(2) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
C15 C17 C18 C19 175.3(2) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C17 C18 C19 S3 179.70(17) . . . . ?
O12 S3 C19 C18 116.5(2) . . . . ?
O10 S3 C19 C18 -5.1(2) . . . . ?
O11 S3 C19 C18 -123.5(2) . . . . ?
O12 S3 C19 C20 -63.7(2) . . . . ?
O10 S3 C19 C20 174.66(18) . . . . ?
O11 S3 C19 C20 56.2(2) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
S3 C19 C20 C21 -178.73(17) . . . . ?
C19 C20 C21 C16 -0.3(3) . . . . ?
C19 C20 C21 C7 -178.0(2) . . . 2_666 ?
O3 C16 C21 C20 -179.43(19) . . . . ?
C17 C16 C21 C20 -1.5(3) . . . . ?
O3 C16 C21 C7 -1.6(3) . . . 2_666 ?
C17 C16 C21 C7 176.32(19) . . . 2_666 ?
O13 C22 C23 C24 -179.0(2) . . . . ?
C27 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C30 179.8(2) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C28 N1 C27 C22 179.5(2) . . . . ?
C28 N1 C27 C26 -0.8(3) . . . . ?
O13 C22 C27 N1 -0.7(3) . . . . ?
C23 C22 C27 N1 -179.8(2) . . . . ?
O13 C22 C27 C26 179.6(2) . . . . ?
C23 C22 C27 C26 0.6(3) . . . . ?
C30 C26 C27 N1 -0.1(3) . . . . ?
C25 C26 C27 N1 179.8(2) . . . . ?
C30 C26 C27 C22 179.5(2) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
C27 N1 C28 C29 1.1(4) . . . . ?
N1 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 C26 -0.5(4) . . . . ?
C27 C26 C30 C29 0.8(3) . . . . ?
C25 C26 C30 C29 -179.2(2) . . . . ?
O15 C40 C41 C42 -179.4(3) . . . . ?
C45 C40 C41 C42 0.6(4) . . . . ?
C40 C41 C42 C43 -0.6(4) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C42 C43 C44 C48 178.4(3) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C46 N3 C45 C40 178.3(3) . . . . ?
C46 N3 C45 C44 -0.7(4) . . . . ?
O15 C40 C45 N3 0.5(4) . . . . ?
C41 C40 C45 N3 -179.6(2) . . . . ?
O15 C40 C45 C44 179.5(2) . . . . ?
C41 C40 C45 C44 -0.5(4) . . . . ?
C48 C44 C45 N3 0.6(4) . . . . ?
C43 C44 C45 N3 179.5(2) . . . . ?
C48 C44 C45 C40 -178.4(2) . . . . ?
C43 C44 C45 C40 0.5(4) . . . . ?
C45 N3 C46 C47 0.0(4) . . . . ?
N3 C46 C47 C48 0.8(4) . . . . ?
C46 C47 C48 C44 -0.9(4) . . . . ?
C45 C44 C48 C47 0.2(4) . . . . ?
C43 C44 C48 C47 -178.7(3) . . . . ?
O14 C31 C32 C33 -179.1(2) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C39 180.0 . . . . ?
C34 C35 C36 N2 180.0 . . . . ?
C39 C35 C36 N2 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C39 C35 C36 C31 180.0 . . . . ?
O14 C31 C36 C35 179.2(2) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
O14 C31 C36 N2 -0.8(2) . . . . ?
C32 C31 C36 N2 180.0 . . . . ?
C35 C36 N2 C37 0.0 . . . . ?
C31 C36 N2 C37 180.0 . . . . ?
C36 N2 C37 C38 0.0 . . . . ?
N2 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C35 0.0 . . . . ?
C36 C35 C39 C38 0.0 . . . . ?
C34 C35 C39 C38 180.0 . . . . ?
O14' C31' C32' C33' -177.1(5) . . . . ?
C36' C31' C32' C33' 0.0 . . . . ?
C31' C32' C33' C34' 0.0 . . . . ?
C32' C33' C34' C35' 0.0 . . . . ?
C33' C34' C35' C36' 0.0 . . . . ?
C33' C34' C35' C39' 180.0 . . . . ?
C34' C35' C36' N2' 180.0 . . . . ?
C39' C35' C36' N2' 0.0 . . . . ?
C34' C35' C36' C31' 0.0 . . . . ?
C39' C35' C36' C31' 180.0 . . . . ?
O14' C31' C36' C35' 177.4(4) . . . . ?
C32' C31' C36' C35' 0.0 . . . . ?
O14' C31' C36' N2' -2.6(4) . . . . ?
C32' C31' C36' N2' 180.0 . . . . ?
C35' C36' N2' C37' 0.0 . . . . ?
C31' C36' N2' C37' 180.0 . . . . ?
C36' N2' C37' C38' 0.0 . . . . ?
N2' C37' C38' C39' 0.0 . . . . ?
C37' C38' C39' C35' 0.0 . . . . ?
C34' C35' C39' C38' 180.0 . . . . ?
C36' C35' C39' C38' 0.0 . . . . ?
